# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_FaSc044_FaSc_a
_database_code_depnum_ccdc_archive 'CCDC 2124001'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        2(H)-Ph
_chemical_name_common            PhN[B(NMe2)C2H]2
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H19 B2 N3'
_chemical_formula_sum            'C14 H19 B2 N3'
_chemical_formula_weight         250.94

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.0065(5)
_cell_length_b                   7.0312(5)
_cell_length_c                   27.5295(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.020(4)
_cell_angle_gamma                90
_cell_volume                     1543.84(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4650
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      25.90


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.146
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.0790
0.00 1.00 0.00 0.0770
0.00 -1.00 0.00 0.0750
0.00 1.00 -1.00 0.0900
0.00 -1.00 1.00 0.0790
-1.00 1.00 1.00 0.1060
1.00 -1.00 -1.00 0.0780
-1.00 1.00 0.00 0.1000
-1.00 1.00 -1.00 0.0990
1.00 -1.00 1.00 0.0810
1.00 0.00 -1.00 0.0650
-1.00 0.00 1.00 0.1730
1.00 0.00 0.00 0.0620
1.00 0.00 1.00 0.0610
-1.00 0.00 -1.00 0.1710
0.00 0.00 -1.00 0.0730
0.00 0.00 1.00 0.0410
-1.00 -1.00 -1.00 0.1360
-1.00 -1.00 1.00 0.1420
1.00 1.00 1.00 0.0930
1.00 1.00 -1.00 0.0980

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            36832
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.485
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3038
_reflns_number_gt                2420
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+1.0904P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3038
_refine_ls_number_parameters     176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.75830(18) 0.3796(2) 0.69661(5) 0.0232(3) Uani 1 1 d . . . . .
C1 C 0.8142(2) 0.4466(3) 0.74540(7) 0.0298(4) Uani 1 1 d . . . . .
H1A H 0.878113 0.345926 0.763242 0.045 Uiso 1 1 calc R U . . .
H1B H 0.716553 0.480154 0.762753 0.045 Uiso 1 1 calc R U . . .
H1C H 0.885584 0.558902 0.743043 0.045 Uiso 1 1 calc R U . . .
B1 B 0.5906(2) 0.3822(3) 0.67711(7) 0.0215(4) Uani 1 1 d . . . . .
N2 N 0.71390(18) 0.5763(2) 0.58471(5) 0.0225(3) Uani 1 1 d . . . . .
C2 C 0.8968(2) 0.3133(3) 0.66997(7) 0.0301(5) Uani 1 1 d . . . . .
H2A H 0.852509 0.238392 0.641699 0.045 Uiso 1 1 calc R U . . .
H2B H 0.972009 0.233944 0.691424 0.045 Uiso 1 1 calc R U . . .
H2C H 0.958845 0.422876 0.658898 0.045 Uiso 1 1 calc R U . . .
B2 B 0.6313(2) 0.4010(3) 0.58498(7) 0.0209(4) Uani 1 1 d . . . . .
N3 N 0.54089(17) 0.3402(2) 0.62615(5) 0.0201(3) Uani 1 1 d . . . . .
C3 C 0.6982(2) 0.7274(3) 0.62027(7) 0.0283(4) Uani 1 1 d . . . . .
H3A H 0.683979 0.849666 0.603330 0.043 Uiso 1 1 calc R U . . .
H3B H 0.799631 0.731389 0.642934 0.043 Uiso 1 1 calc R U . . .
H3C H 0.600589 0.702725 0.638451 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4510(2) 0.4345(3) 0.71091(7) 0.0276(4) Uani 1 1 d . . . . .
C4 C 0.8274(2) 0.6267(3) 0.54820(7) 0.0290(4) Uani 1 1 d . . . . .
H4A H 0.792308 0.748007 0.533028 0.043 Uiso 1 1 calc R U . . .
H4B H 0.824455 0.527252 0.523188 0.043 Uiso 1 1 calc R U . . .
H4C H 0.941665 0.638698 0.563801 0.043 Uiso 1 1 calc R U . . .
C6 C 0.3427(2) 0.4846(3) 0.73515(8) 0.0386(5) Uani 1 1 d . . . . .
H6 H 0.256459 0.524548 0.754451 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3895(2) 0.2348(3) 0.61533(6) 0.0207(4) Uani 1 1 d . . . . .
C8 C 0.6450(2) 0.1681(3) 0.50557(7) 0.0305(5) Uani 1 1 d . . . . .
H8 H 0.651599 0.088341 0.477942 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6366(2) 0.2679(3) 0.54014(7) 0.0241(4) Uani 1 1 d . . . . .
C10 C 0.3616(2) 0.0668(3) 0.63998(7) 0.0263(4) Uani 1 1 d . . . . .
H10 H 0.443760 0.021811 0.664269 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2147(3) -0.0359(3) 0.62937(7) 0.0337(5) Uani 1 1 d . . . . .
H11 H 0.196285 -0.150317 0.646478 0.040 Uiso 1 1 calc R U . . .
C12 C 0.0949(2) 0.0290(3) 0.59373(7) 0.0335(5) Uani 1 1 d . . . . .
H12 H -0.005478 -0.041087 0.586284 0.040 Uiso 1 1 calc R U . . .
C13 C 0.1220(2) 0.1953(3) 0.56919(7) 0.0297(5) Uani 1 1 d . . . . .
H13 H 0.039806 0.239758 0.544846 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2680(2) 0.2982(3) 0.57971(7) 0.0246(4) Uani 1 1 d . . . . .
H14 H 0.285485 0.412732 0.562551 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 B1 1.402(2) . ?
N1 C1 1.456(2) . ?
N1 C2 1.458(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
B1 N3 1.455(2) . ?
B1 C5 1.559(3) . ?
N2 B2 1.399(3) . ?
N2 C4 1.457(2) . ?
N2 C3 1.458(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
B2 N3 1.461(2) . ?
B2 C7 1.553(3) . ?
N3 C9 1.430(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 C6 1.193(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6 0.9500 . ?
C9 C10 1.390(3) . ?
C9 C14 1.392(2) . ?
C8 C7 1.189(3) . ?
C8 H8 0.9500 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 N1 C1 123.76(15) . . ?
B1 N1 C2 123.80(15) . . ?
C1 N1 C2 112.42(14) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 B1 N3 122.58(17) . . ?
N1 B1 C5 119.13(16) . . ?
N3 B1 C5 118.28(16) . . ?
B2 N2 C4 122.81(16) . . ?
B2 N2 C3 124.76(15) . . ?
C4 N2 C3 112.43(15) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 B2 N3 121.90(17) . . ?
N2 B2 C7 118.74(16) . . ?
N3 B2 C7 119.36(16) . . ?
C9 N3 B1 117.47(14) . . ?
C9 N3 B2 117.29(14) . . ?
B1 N3 B2 125.21(15) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C5 B1 175.9(2) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C6 H6 180.0 . . ?
C10 C9 C14 118.95(16) . . ?
C10 C9 N3 120.52(16) . . ?
C14 C9 N3 120.52(16) . . ?
C7 C8 H8 180.0 . . ?
C8 C7 B2 178.17(19) . . ?
C11 C10 C9 120.54(18) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.83(19) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 119.84(18) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.50(18) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 120.34(18) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?

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
C1 N1 B1 N3 171.00(17) . . . . ?
C2 N1 B1 N3 -7.7(3) . . . . ?
C1 N1 B1 C5 -8.2(3) . . . . ?
C2 N1 B1 C5 173.11(17) . . . . ?
C4 N2 B2 N3 169.46(16) . . . . ?
C3 N2 B2 N3 -10.2(3) . . . . ?
C4 N2 B2 C7 -10.4(3) . . . . ?
C3 N2 B2 C7 169.92(16) . . . . ?
N1 B1 N3 C9 142.23(18) . . . . ?
C5 B1 N3 C9 -38.6(2) . . . . ?
N1 B1 N3 B2 -39.3(3) . . . . ?
C5 B1 N3 B2 139.88(18) . . . . ?
N2 B2 N3 C9 143.42(17) . . . . ?
C7 B2 N3 C9 -36.7(2) . . . . ?
N2 B2 N3 B1 -35.0(3) . . . . ?
C7 B2 N3 B1 144.82(17) . . . . ?
B1 N3 C9 C10 -50.1(2) . . . . ?
B2 N3 C9 C10 131.36(18) . . . . ?
B1 N3 C9 C14 130.37(18) . . . . ?
B2 N3 C9 C14 -48.2(2) . . . . ?
C14 C9 C10 C11 -0.2(3) . . . . ?
N3 C9 C10 C11 -179.81(17) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C12 C13 C14 C9 -0.1(3) . . . . ?
C10 C9 C14 C13 0.1(3) . . . . ?
N3 C9 C14 C13 179.68(16) . . . . ?

_refine_diff_density_max         0.220
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.040



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_FaSc048_FaSc_a
_database_code_depnum_ccdc_archive 'CCDC 2124002'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_FaSc048_FaSc_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
RESPONSE: Reflections affected by beamstop
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        2(TMS)-Ph(OMe)
_chemical_name_common            p-OMePhN[B(NMe2)C2(TMS)]2
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H37 B2 N3 O Si2'
_chemical_formula_sum            'C21 H37 B2 N3 O Si2'
_chemical_formula_weight         425.33

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3348(4)
_cell_length_b                   11.1942(4)
_cell_length_c                   12.3913(4)
_cell_angle_alpha                97.2110(10)
_cell_angle_beta                 111.7480(10)
_cell_angle_gamma                94.4550(10)
_cell_volume                     1308.93(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.75


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_F_000             460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.551
_exptl_crystal_size_mid          0.403
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.151
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 -1.00 0.2010
-1.00 0.00 1.00 0.1830
-1.00 1.00 0.00 0.2120
0.00 1.00 -1.00 0.2010
0.00 -1.00 1.00 0.1450
-1.00 1.00 -1.00 0.2310
1.00 -1.00 1.00 0.1590
1.00 0.00 0.00 0.2350
-1.00 0.00 0.00 0.2550
1.00 1.00 -1.00 0.2030
-1.00 -1.00 1.00 0.1720
1.00 1.00 0.00 0.1890
-1.00 -1.00 0.00 0.2210
1.00 1.00 1.00 0.1840
0.00 0.00 1.00 0.1840
0.00 0.00 -1.00 0.2530
-1.00 -1.00 -1.00 0.2650
0.00 1.00 1.00 0.1350
0.00 -1.00 -1.00 0.2000
0.00 1.00 0.00 0.1150
0.00 -1.00 0.00 0.1250
-1.00 1.00 1.00 0.1470
1.00 -1.00 -1.00 0.2090

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            25124
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.794
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5143
_reflns_number_gt                4395
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

Two reflections were affected by the beamstop and therefore omitted.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+0.6255P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5143
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.77254(4) 0.84359(3) 0.13909(4) 0.02059(10) Uani 1 1 d . . . . .
C1 C 0.95092(15) 0.40178(13) 0.08768(13) 0.0220(3) Uani 1 1 d . . . . .
H1A H 0.912553 0.363092 0.004754 0.033 Uiso 1 1 calc R U . . .
H1B H 1.042697 0.376102 0.128278 0.033 Uiso 1 1 calc R U . . .
H1C H 0.961859 0.490301 0.092692 0.033 Uiso 1 1 calc R U . . .
O1 O 0.24103(10) 0.63328(10) 0.22079(9) 0.0246(2) Uani 1 1 d . . . . .
N1 N 0.85482(12) 0.36573(10) 0.14343(10) 0.0170(2) Uani 1 1 d . . . . .
B1 B 0.79876(16) 0.44951(14) 0.20160(14) 0.0163(3) Uani 1 1 d . . . . .
C2 C 0.82637(15) 0.23440(12) 0.13398(13) 0.0214(3) Uani 1 1 d . . . . .
H2A H 0.743297 0.214450 0.151918 0.032 Uiso 1 1 calc R U . . .
H2B H 0.907549 0.205192 0.189976 0.032 Uiso 1 1 calc R U . . .
H2C H 0.809130 0.195271 0.053696 0.032 Uiso 1 1 calc R U . . .
N2 N 0.90718(12) 0.31004(10) 0.41748(10) 0.0172(2) Uani 1 1 d . . . . .
Si2 Si 0.36361(4) 0.10209(4) 0.32043(4) 0.02138(11) Uani 1 1 d . . . . .
B2 B 0.76727(16) 0.32583(13) 0.35546(13) 0.0159(3) Uani 1 1 d . . . . .
C3 C 1.03025(14) 0.38476(13) 0.41917(13) 0.0227(3) Uani 1 1 d . . . . .
H3A H 1.102401 0.401049 0.499331 0.034 Uiso 1 1 calc R U . . .
H3B H 1.003431 0.461776 0.393691 0.034 Uiso 1 1 calc R U . . .
H3C H 1.067604 0.341651 0.365627 0.034 Uiso 1 1 calc R U . . .
N3 N 0.72698(11) 0.41482(10) 0.27703(10) 0.0161(2) Uani 1 1 d . . . . .
C7 C 0.64554(14) 0.24449(12) 0.36686(12) 0.0177(3) Uani 1 1 d . . . . .
C6 C 0.79883(15) 0.68774(12) 0.16550(12) 0.0199(3) Uani 1 1 d . . . . .
C5 C 0.80526(14) 0.58370(12) 0.18192(12) 0.0183(3) Uani 1 1 d . . . . .
C4 C 0.94731(16) 0.21262(13) 0.48641(13) 0.0235(3) Uani 1 1 d . . . . .
H4A H 1.006794 0.247782 0.568197 0.035 Uiso 1 1 calc R U . . .
H4B H 0.999451 0.160029 0.453106 0.035 Uiso 1 1 calc R U . . .
H4C H 0.862623 0.164681 0.484203 0.035 Uiso 1 1 calc R U . . .
C8 C 0.54157(15) 0.18188(12) 0.36133(12) 0.0194(3) Uani 1 1 d . . . . .
C10 C 0.7788(2) 0.93481(15) 0.27714(16) 0.0423(5) Uani 1 1 d . . . . .
H10A H 0.757123 1.016538 0.263049 0.063 Uiso 1 1 calc R U . . .
H10B H 0.872969 0.940530 0.338578 0.063 Uiso 1 1 calc R U . . .
H10C H 0.709479 0.895550 0.302709 0.063 Uiso 1 1 calc R U . . .
C9 C 0.59628(17) 0.83922(15) 0.02121(15) 0.0316(4) Uani 1 1 d . . . . .
H9A H 0.580426 0.921895 0.006481 0.047 Uiso 1 1 calc R U . . .
H9B H 0.523939 0.804607 0.046114 0.047 Uiso 1 1 calc R U . . .
H9C H 0.591494 0.788861 -0.051169 0.047 Uiso 1 1 calc R U . . .
C11 C 0.91656(18) 0.90535(15) 0.09712(16) 0.0343(4) Uani 1 1 d . . . . .
H11A H 0.894497 0.981179 0.066791 0.051 Uiso 1 1 calc R U . . .
H11B H 0.925890 0.846071 0.036037 0.051 Uiso 1 1 calc R U . . .
H11C H 1.005081 0.921296 0.166434 0.051 Uiso 1 1 calc R U . . .
C12 C 0.24333(17) 0.20455(17) 0.23951(15) 0.0349(4) Uani 1 1 d . . . . .
H12A H 0.145835 0.165765 0.212050 0.052 Uiso 1 1 calc R U . . .
H12B H 0.265051 0.220601 0.171692 0.052 Uiso 1 1 calc R U . . .
H12C H 0.255670 0.281311 0.292124 0.052 Uiso 1 1 calc R U . . .
C15 C 0.60281(14) 0.46997(12) 0.26695(12) 0.0160(3) Uani 1 1 d . . . . .
C14 C 0.34919(18) -0.04425(15) 0.22432(16) 0.0358(4) Uani 1 1 d . . . . .
H14A H 0.253009 -0.086368 0.195806 0.054 Uiso 1 1 calc R U . . .
H14B H 0.414943 -0.095285 0.269515 0.054 Uiso 1 1 calc R U . . .
H14C H 0.372041 -0.028134 0.157036 0.054 Uiso 1 1 calc R U . . .
C13 C 0.32509(18) 0.07765(16) 0.45180(16) 0.0342(4) Uani 1 1 d . . . . .
H13A H 0.225828 0.044854 0.426744 0.051 Uiso 1 1 calc R U . . .
H13B H 0.344939 0.155186 0.505162 0.051 Uiso 1 1 calc R U . . .
H13C H 0.384209 0.020020 0.492736 0.051 Uiso 1 1 calc R U . . .
C16 C 0.57923(14) 0.52033(12) 0.36503(12) 0.0174(3) Uani 1 1 d . . . . .
H16 H 0.646398 0.517364 0.441358 0.021 Uiso 1 1 calc R U . . .
C17 C 0.45977(14) 0.57511(12) 0.35454(12) 0.0182(3) Uani 1 1 d . . . . .
H17 H 0.445119 0.608234 0.422886 0.022 Uiso 1 1 calc R U . . .
C18 C 0.36211(14) 0.58084(12) 0.24301(12) 0.0190(3) Uani 1 1 d . . . . .
C19 C 0.38406(15) 0.53042(13) 0.14379(13) 0.0213(3) Uani 1 1 d . . . . .
H19 H 0.317217 0.533769 0.067428 0.026 Uiso 1 1 calc R U . . .
C20 C 0.50255(14) 0.47555(12) 0.15582(12) 0.0191(3) Uani 1 1 d . . . . .
H20 H 0.516115 0.441032 0.087376 0.023 Uiso 1 1 calc R U . . .
C21 C 0.21040(16) 0.68024(15) 0.31963(14) 0.0287(4) Uani 1 1 d . . . . .
H21A H 0.119893 0.711739 0.292218 0.043 Uiso 1 1 calc R U . . .
H21B H 0.284537 0.745987 0.369898 0.043 Uiso 1 1 calc R U . . .
H21C H 0.205681 0.615314 0.364774 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C6 1.8373(14) . ?
Si1 C10 1.8555(17) . ?
Si1 C9 1.8576(16) . ?
Si1 C11 1.8623(17) . ?
C1 N1 1.4638(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O1 C18 1.3732(17) . ?
O1 C21 1.4241(17) . ?
N1 B1 1.3996(19) . ?
N1 C2 1.4580(17) . ?
B1 N3 1.4611(19) . ?
B1 C5 1.552(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 B2 1.4011(19) . ?
N2 C3 1.4589(17) . ?
N2 C4 1.4603(18) . ?
Si2 C8 1.8378(15) . ?
Si2 C12 1.8581(17) . ?
Si2 C13 1.8598(16) . ?
Si2 C14 1.8614(17) . ?
B2 N3 1.4553(19) . ?
B2 C7 1.555(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N3 C15 1.4378(17) . ?
C7 C8 1.211(2) . ?
C6 C5 1.210(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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 . ?
C15 C16 1.3867(19) . ?
C15 C20 1.3957(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 C17 1.3914(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(2) . ?
C19 C20 1.380(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
C6 Si1 C10 108.19(7) . . ?
C6 Si1 C9 108.51(7) . . ?
C10 Si1 C9 109.21(9) . . ?
C6 Si1 C11 107.96(7) . . ?
C10 Si1 C11 110.72(9) . . ?
C9 Si1 C11 112.14(8) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C18 O1 C21 117.28(11) . . ?
B1 N1 C2 123.87(12) . . ?
B1 N1 C1 123.06(12) . . ?
C2 N1 C1 113.05(11) . . ?
N1 B1 N3 122.53(12) . . ?
N1 B1 C5 119.79(12) . . ?
N3 B1 C5 117.61(12) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
B2 N2 C3 125.17(12) . . ?
B2 N2 C4 123.37(12) . . ?
C3 N2 C4 111.44(11) . . ?
C8 Si2 C12 105.13(7) . . ?
C8 Si2 C13 112.07(7) . . ?
C12 Si2 C13 108.72(8) . . ?
C8 Si2 C14 107.34(7) . . ?
C12 Si2 C14 111.78(9) . . ?
C13 Si2 C14 111.65(8) . . ?
N2 B2 N3 123.35(12) . . ?
N2 B2 C7 120.05(12) . . ?
N3 B2 C7 116.59(12) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C15 N3 B2 118.53(11) . . ?
C15 N3 B1 116.09(11) . . ?
B2 N3 B1 125.30(12) . . ?
C8 C7 B2 171.95(14) . . ?
C5 C6 Si1 174.87(13) . . ?
C6 C5 B1 174.59(14) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C8 Si2 166.19(13) . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C15 C20 118.01(12) . . ?
C16 C15 N3 122.05(12) . . ?
C20 C15 N3 119.93(12) . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C16 C17 121.71(13) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 119.29(13) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
O1 C18 C17 124.97(13) . . ?
O1 C18 C19 115.35(12) . . ?
C17 C18 C19 119.68(13) . . ?
C20 C19 C18 120.26(13) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 121.05(13) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
C2 N1 B1 N3 11.6(2) . . . . ?
C1 N1 B1 N3 -167.14(12) . . . . ?
C2 N1 B1 C5 -165.37(12) . . . . ?
C1 N1 B1 C5 15.9(2) . . . . ?
C3 N2 B2 N3 4.7(2) . . . . ?
C4 N2 B2 N3 -173.38(13) . . . . ?
C3 N2 B2 C7 -176.43(12) . . . . ?
C4 N2 B2 C7 5.5(2) . . . . ?
N2 B2 N3 C15 -147.64(13) . . . . ?
C7 B2 N3 C15 33.43(17) . . . . ?
N2 B2 N3 B1 35.6(2) . . . . ?
C7 B2 N3 B1 -143.28(13) . . . . ?
N1 B1 N3 C15 -139.14(13) . . . . ?
C5 B1 N3 C15 37.84(17) . . . . ?
N1 B1 N3 B2 37.6(2) . . . . ?
C5 B1 N3 B2 -145.38(13) . . . . ?
C12 Si2 C8 C7 -29.6(6) . . . . ?
C13 Si2 C8 C7 -147.6(5) . . . . ?
C14 Si2 C8 C7 89.5(5) . . . . ?
B2 N3 C15 C16 49.50(17) . . . . ?
B1 N3 C15 C16 -133.49(13) . . . . ?
B2 N3 C15 C20 -131.48(13) . . . . ?
B1 N3 C15 C20 45.52(17) . . . . ?
C20 C15 C16 C17 0.02(19) . . . . ?
N3 C15 C16 C17 179.05(12) . . . . ?
C15 C16 C17 C18 -0.7(2) . . . . ?
C21 O1 C18 C17 -3.1(2) . . . . ?
C21 O1 C18 C19 176.70(13) . . . . ?
C16 C17 C18 O1 -179.35(13) . . . . ?
C16 C17 C18 C19 0.9(2) . . . . ?
O1 C18 C19 C20 179.86(13) . . . . ?
C17 C18 C19 C20 -0.4(2) . . . . ?
C18 C19 C20 C15 -0.4(2) . . . . ?
C16 C15 C20 C19 0.5(2) . . . . ?
N3 C15 C20 C19 -178.53(12) . . . . ?

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.041



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_FaSc027_FaSc_a
_database_code_depnum_ccdc_archive 'CCDC 2124005'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_FaSc027_FaSc_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         24 Report
RESPONSE: Reflections affected by beamstop
;
_vrf_PLAT913_FaSc027_FaSc_a      
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....          5 Note
RESPONSE: Reflections affected by beamstop
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        2(Me)-Ph
_chemical_name_common            PhN[B(NMe2)C2Me]2
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H23 B2 N3'
_chemical_formula_sum            'C16 H23 B2 N3'
_chemical_formula_weight         278.99

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.446(2)
_cell_length_b                   9.2578(15)
_cell_length_c                   13.4729(19)
_cell_angle_alpha                90
_cell_angle_beta                 100.440(6)
_cell_angle_gamma                90
_cell_volume                     1649.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6901
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.71


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.729
_exptl_crystal_size_mid          0.414
_exptl_crystal_size_min          0.36
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5533
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.3300
1.00 0.00 -1.00 0.1870
1.00 -1.00 1.00 0.2640
-1.00 1.00 -1.00 0.2130
-1.00 1.00 0.00 0.1840
1.00 -1.00 0.00 0.2440
0.00 1.00 -1.00 0.1660
1.00 -1.00 -1.00 0.1800
-1.00 1.00 1.00 0.1740
0.00 1.00 0.00 0.1610
0.00 -1.00 0.00 0.3340
-1.00 -1.00 1.00 0.3520
1.00 1.00 -1.00 0.1060
0.00 -1.00 -1.00 0.2030
0.00 1.00 1.00 0.1880
-1.00 -1.00 0.00 0.3380
1.00 1.00 1.00 0.1830
-1.00 -1.00 -1.00 0.2750
0.00 0.00 -1.00 0.1730
0.00 0.00 1.00 0.2410
1.00 0.00 1.00 0.1590
-1.00 0.00 -1.00 0.2070
-1.00 0.00 0.00 0.3120
1.00 0.00 0.00 0.1420

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            12761
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         26.016
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3226
_reflns_number_gt                2673
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+1.1799P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3226
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1589
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.33436(12) 0.36656(17) 0.72491(12) 0.0222(4) Uani 1 1 d . . . . .
C1 C 0.39380(16) 0.3274(2) 0.82307(15) 0.0277(5) Uani 1 1 d . . . . .
H1A H 0.442925 0.252540 0.814036 0.041 Uiso 1 1 calc R U . . .
H1B H 0.348677 0.290562 0.866770 0.041 Uiso 1 1 calc R U . . .
H1C H 0.429653 0.412786 0.854236 0.041 Uiso 1 1 calc R U . . .
B1 B 0.28337(17) 0.5131(2) 0.51346(16) 0.0216(5) Uani 1 1 d . . . . .
C2 C 0.26369(15) 0.4841(2) 0.73280(15) 0.0260(5) Uani 1 1 d . . . . .
H2A H 0.215785 0.493309 0.668999 0.039 Uiso 1 1 calc R U . . .
H2B H 0.301248 0.574724 0.747250 0.039 Uiso 1 1 calc R U . . .
H2C H 0.226655 0.463261 0.787451 0.039 Uiso 1 1 calc R U . . .
N2 N 0.36231(12) 0.61130(17) 0.54495(12) 0.0222(4) Uani 1 1 d . . . . .
B2 B 0.34709(16) 0.3024(2) 0.63377(16) 0.0205(5) Uani 1 1 d . . . . .
N3 N 0.29433(12) 0.35867(17) 0.53646(12) 0.0201(4) Uani 1 1 d . . . . .
C3 C 0.46241(14) 0.5748(2) 0.60085(16) 0.0251(4) Uani 1 1 d . . . . .
H3A H 0.513693 0.630184 0.573954 0.038 Uiso 1 1 calc R U . . .
H3B H 0.474737 0.471283 0.593838 0.038 Uiso 1 1 calc R U . . .
H3C H 0.466074 0.598378 0.672333 0.038 Uiso 1 1 calc R U . . .
C4 C 0.34979(16) 0.7678(2) 0.53313(17) 0.0287(5) Uani 1 1 d . . . . .
H4A H 0.402492 0.806365 0.498931 0.043 Uiso 1 1 calc R U . . .
H4B H 0.355380 0.812825 0.599731 0.043 Uiso 1 1 calc R U . . .
H4C H 0.283128 0.788888 0.492806 0.043 Uiso 1 1 calc R U . . .
C6 C 0.48642(15) 0.0833(2) 0.64259(15) 0.0229(4) Uani 1 1 d . . . . .
C5 C 0.42077(15) 0.1735(2) 0.63694(14) 0.0221(4) Uani 1 1 d . . . . .
C11 C 0.24739(14) 0.2582(2) 0.46269(14) 0.0207(4) Uani 1 1 d . . . . .
C10 C -0.00782(16) 0.6616(3) 0.38736(19) 0.0363(5) Uani 1 1 d . . . . .
H10A H -0.006236 0.761559 0.363762 0.055 Uiso 1 1 calc R U . . .
H10B H -0.047514 0.656535 0.441501 0.055 Uiso 1 1 calc R U . . .
H10C H -0.038844 0.599667 0.331222 0.055 Uiso 1 1 calc R U . . .
C9 C 0.56777(16) -0.0238(2) 0.65137(17) 0.0287(5) Uani 1 1 d . . . . .
H9A H 0.584332 -0.042083 0.584583 0.043 Uiso 1 1 calc R U . . .
H9B H 0.545633 -0.113922 0.678726 0.043 Uiso 1 1 calc R U . . .
H9C H 0.627758 0.012966 0.696655 0.043 Uiso 1 1 calc R U . . .
C8 C 0.09541(15) 0.6124(2) 0.42555(15) 0.0255(4) Uani 1 1 d . . . . .
C7 C 0.17966(15) 0.5703(2) 0.45781(15) 0.0234(4) Uani 1 1 d . . . . .
C12 C 0.20514(15) 0.1307(2) 0.49175(15) 0.0237(4) Uani 1 1 d . . . . .
H12 H 0.207703 0.111030 0.561373 0.028 Uiso 1 1 calc R U . . .
C13 C 0.15941(15) 0.0322(2) 0.41990(17) 0.0297(5) Uani 1 1 d . . . . .
H13 H 0.131961 -0.054835 0.440818 0.036 Uiso 1 1 calc R U . . .
C14 C 0.15357(16) 0.0599(2) 0.31830(17) 0.0326(5) Uani 1 1 d . . . . .
H14 H 0.121796 -0.007252 0.269315 0.039 Uiso 1 1 calc R U . . .
C15 C 0.19472(16) 0.1874(2) 0.28826(16) 0.0325(5) Uani 1 1 d . . . . .
H15 H 0.190615 0.207458 0.218494 0.039 Uiso 1 1 calc R U . . .
C16 C 0.24151(15) 0.2847(2) 0.35967(15) 0.0258(5) Uani 1 1 d . . . . .
H16 H 0.270012 0.370692 0.338399 0.031 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 B2 1.402(3) . ?
N1 C2 1.462(2) . ?
N1 C1 1.462(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
B1 N2 1.404(3) . ?
B1 N3 1.464(3) . ?
B1 C7 1.552(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 C3 1.458(3) . ?
N2 C4 1.464(2) . ?
B2 N3 1.469(3) . ?
B2 C5 1.546(3) . ?
N3 C11 1.423(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 C5 1.207(3) . ?
C6 C9 1.465(3) . ?
C11 C12 1.397(3) . ?
C11 C16 1.397(3) . ?
C10 C8 1.463(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 C7 1.202(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2 N1 C2 124.30(17) . . ?
B2 N1 C1 123.62(17) . . ?
C2 N1 C1 112.03(16) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 B1 N3 121.79(18) . . ?
N2 B1 C7 119.27(18) . . ?
N3 B1 C7 118.86(17) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
B1 N2 C3 125.64(16) . . ?
B1 N2 C4 122.85(17) . . ?
C3 N2 C4 111.27(15) . . ?
N1 B2 N3 121.03(18) . . ?
N1 B2 C5 118.82(18) . . ?
N3 B2 C5 120.12(17) . . ?
C11 N3 B1 118.39(16) . . ?
C11 N3 B2 118.23(15) . . ?
B1 N3 B2 123.31(16) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C6 C9 178.5(2) . . ?
C6 C5 B2 173.0(2) . . ?
C12 C11 C16 118.30(18) . . ?
C12 C11 N3 120.56(17) . . ?
C16 C11 N3 121.14(17) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 C10 179.0(2) . . ?
C8 C7 B1 172.1(2) . . ?
C13 C12 C11 120.70(19) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.39(19) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 120.9(2) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?

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
N3 B1 N2 C3 1.1(3) . . . . ?
C7 B1 N2 C3 177.77(18) . . . . ?
N3 B1 N2 C4 -172.84(18) . . . . ?
C7 B1 N2 C4 3.8(3) . . . . ?
C2 N1 B2 N3 5.1(3) . . . . ?
C1 N1 B2 N3 -172.18(17) . . . . ?
C2 N1 B2 C5 -176.93(17) . . . . ?
C1 N1 B2 C5 5.8(3) . . . . ?
N2 B1 N3 C11 -143.32(19) . . . . ?
C7 B1 N3 C11 40.0(3) . . . . ?
N2 B1 N3 B2 39.8(3) . . . . ?
C7 B1 N3 B2 -136.83(19) . . . . ?
N1 B2 N3 C11 -135.22(19) . . . . ?
C5 B2 N3 C11 46.8(2) . . . . ?
N1 B2 N3 B1 41.7(3) . . . . ?
C5 B2 N3 B1 -136.32(19) . . . . ?
B1 N3 C11 C12 -143.93(18) . . . . ?
B2 N3 C11 C12 33.1(3) . . . . ?
B1 N3 C11 C16 35.5(3) . . . . ?
B2 N3 C11 C16 -147.44(18) . . . . ?
C16 C11 C12 C13 0.7(3) . . . . ?
N3 C11 C12 C13 -179.88(17) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 C11 -0.7(3) . . . . ?
C12 C11 C16 C15 0.2(3) . . . . ?
N3 C11 C16 C15 -179.24(18) . . . . ?

_refine_diff_density_max         0.255
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.052



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_FaSc014_FaSc_a
_database_code_depnum_ccdc_archive 'CCDC 2124004'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_FaSc014_FaSc_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: Reflections affected by beamstop
;



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        2(TMS)-pTol
_chemical_name_common            p-TolN[B(NMe2)C2(TMS)]2
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H37 B2 N3 Si2'
_chemical_formula_sum            'C21 H37 B2 N3 Si2'
_chemical_formula_weight         409.33

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   12.0127(10)
_cell_length_b                   10.1425(7)
_cell_length_c                   22.1185(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.046(3)
_cell_angle_gamma                90
_cell_volume                     2635.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3454
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      26.29


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.145
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 0.00 0.0170
-1.00 -1.00 0.00 0.0980
-1.00 1.00 1.00 0.0800
1.00 -1.00 -1.00 0.0510
-1.00 0.00 0.00 0.1120
1.00 0.00 0.00 0.0290
-1.00 1.00 0.00 0.1060
0.00 1.00 0.00 0.0640
-1.00 1.00 -1.00 0.1390
-1.00 0.00 -1.00 0.1410
1.00 1.00 1.00 0.0300
-1.00 -1.00 -1.00 0.1330
0.00 1.00 -1.00 0.1110
0.00 -1.00 1.00 0.1080
0.00 0.00 -1.00 0.1710
0.00 0.00 1.00 0.0870
-1.00 -1.00 1.00 0.1250
1.00 1.00 -1.00 0.0630
0.00 1.00 1.00 0.0230
1.00 0.00 -1.00 0.0740

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            24383
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.653
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5183
_reflns_number_gt                3580
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+1.4757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5183
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.21353(6) 1.01905(6) 0.60777(3) 0.02546(17) Uani 1 1 d . . . . .
N1 N 0.38175(16) 0.53208(18) 0.56125(9) 0.0244(4) Uani 1 1 d . . . . .
C1 C 0.4498(2) 0.4168(2) 0.55329(11) 0.0293(6) Uani 1 1 d . . . . .
H1A H 0.426316 0.383756 0.510899 0.044 Uiso 1 1 calc R U . . .
H1B H 0.438231 0.347844 0.582419 0.044 Uiso 1 1 calc R U . . .
H1C H 0.530417 0.441253 0.561201 0.044 Uiso 1 1 calc R U . . .
B1 B 0.4245(2) 0.6470(3) 0.59228(12) 0.0231(6) Uani 1 1 d . . . . .
Si2 Si 0.98513(6) 0.55824(6) 0.64998(3) 0.02635(17) Uani 1 1 d . . . . .
N2 N 0.55910(16) 0.46777(19) 0.69672(9) 0.0250(4) Uani 1 1 d . . . . .
C2 C 0.2614(2) 0.5134(3) 0.53255(12) 0.0341(6) Uani 1 1 d . . . . .
H2A H 0.219071 0.594018 0.537254 0.051 Uiso 1 1 calc R U . . .
H2B H 0.230647 0.439851 0.552690 0.051 Uiso 1 1 calc R U . . .
H2C H 0.254055 0.493831 0.488502 0.051 Uiso 1 1 calc R U . . .
B2 B 0.6084(2) 0.5528(3) 0.66017(12) 0.0234(6) Uani 1 1 d . . . . .
N3 N 0.54375(16) 0.66012(18) 0.62460(8) 0.0213(4) Uani 1 1 d . . . . .
C3 C 0.4469(2) 0.4874(3) 0.71124(12) 0.0326(6) Uani 1 1 d . . . . .
H3A H 0.451428 0.471034 0.755352 0.049 Uiso 1 1 calc R U . . .
H3B H 0.392348 0.426072 0.686808 0.049 Uiso 1 1 calc R U . . .
H3C H 0.421763 0.578207 0.701280 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6134(2) 0.3455(2) 0.72296(12) 0.0341(6) Uani 1 1 d . . . . .
H4A H 0.617359 0.344460 0.767663 0.051 Uiso 1 1 calc R U . . .
H4B H 0.690461 0.340317 0.714927 0.051 Uiso 1 1 calc R U . . .
H4C H 0.568666 0.269904 0.703858 0.051 Uiso 1 1 calc R U . . .
C5 C 0.34374(19) 0.7670(2) 0.59328(11) 0.0243(5) Uani 1 1 d . . . . .
C6 C 0.2854(2) 0.8620(2) 0.59767(11) 0.0266(5) Uani 1 1 d . . . . .
C7 C 0.7360(2) 0.5363(2) 0.65698(11) 0.0252(5) Uani 1 1 d . . . . .
C9 C 0.3244(2) 1.1303(3) 0.65159(14) 0.0428(7) Uani 1 1 d . . . . .
H9A H 0.293303 1.219493 0.652062 0.064 Uiso 1 1 calc R U . . .
H9B H 0.390076 1.131885 0.631742 0.064 Uiso 1 1 calc R U . . .
H9C H 0.348289 1.098078 0.694102 0.064 Uiso 1 1 calc R U . . .
C8 C 0.8352(2) 0.5323(2) 0.65378(11) 0.0276(5) Uani 1 1 d . . . . .
C12 C 1.0479(2) 0.6634(3) 0.71721(12) 0.0356(6) Uani 1 1 d . . . . .
H12A H 1.127885 0.681444 0.716702 0.053 Uiso 1 1 calc R U . . .
H12B H 1.043132 0.617573 0.755579 0.053 Uiso 1 1 calc R U . . .
H12C H 1.005926 0.746738 0.714807 0.053 Uiso 1 1 calc R U . . .
C11 C 0.0996(2) 0.9932(3) 0.65154(13) 0.0371(6) Uani 1 1 d . . . . .
H11A H 0.063134 1.077713 0.656698 0.056 Uiso 1 1 calc R U . . .
H11B H 0.132531 0.956107 0.692254 0.056 Uiso 1 1 calc R U . . .
H11C H 0.042710 0.932019 0.628812 0.056 Uiso 1 1 calc R U . . .
C10 C 0.1519(3) 1.0899(3) 0.53063(12) 0.0449(7) Uani 1 1 d . . . . .
H10A H 0.105052 1.166685 0.535559 0.067 Uiso 1 1 calc R U . . .
H10B H 0.104696 1.023448 0.505174 0.067 Uiso 1 1 calc R U . . .
H10C H 0.213515 1.117104 0.510448 0.067 Uiso 1 1 calc R U . . .
C13 C 1.0618(2) 0.3982(3) 0.65358(15) 0.0457(8) Uani 1 1 d . . . . .
H13A H 1.141680 0.414236 0.652139 0.069 Uiso 1 1 calc R U . . .
H13B H 1.026449 0.343276 0.618339 0.069 Uiso 1 1 calc R U . . .
H13C H 1.057765 0.352784 0.692168 0.069 Uiso 1 1 calc R U . . .
C14 C 0.9876(2) 0.6466(3) 0.57658(12) 0.0339(6) Uani 1 1 d . . . . .
H14A H 1.064467 0.680399 0.577692 0.051 Uiso 1 1 calc R U . . .
H14B H 0.933726 0.720312 0.571686 0.051 Uiso 1 1 calc R U . . .
H14C H 0.966029 0.585720 0.541709 0.051 Uiso 1 1 calc R U . . .
C15 C 0.59971(19) 0.7829(2) 0.61956(10) 0.0222(5) Uani 1 1 d . . . . .
C16 C 0.5772(2) 0.8541(2) 0.56424(11) 0.0244(5) Uani 1 1 d . . . . .
H16 H 0.524340 0.820519 0.529643 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6311(2) 0.9731(2) 0.55929(11) 0.0264(5) Uani 1 1 d . . . . .
H17 H 0.613038 1.020523 0.521480 0.032 Uiso 1 1 calc R U . . .
C18 C 0.7108(2) 1.0249(2) 0.60812(12) 0.0283(5) Uani 1 1 d . . . . .
C19 C 0.7337(2) 0.9530(2) 0.66281(11) 0.0295(6) Uani 1 1 d . . . . .
H19 H 0.788119 0.985639 0.696989 0.035 Uiso 1 1 calc R U . . .
C20 C 0.6789(2) 0.8343(2) 0.66871(11) 0.0253(5) Uani 1 1 d . . . . .
H20 H 0.695928 0.787917 0.706837 0.030 Uiso 1 1 calc R U . . .
C21 C 0.7697(2) 1.1544(3) 0.60149(13) 0.0400(7) Uani 1 1 d . . . . .
H21A H 0.817762 1.178980 0.641357 0.060 Uiso 1 1 calc R U . . .
H21B H 0.712529 1.223073 0.588174 0.060 Uiso 1 1 calc R U . . .
H21C H 0.817101 1.144856 0.570642 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C6 1.848(3) . ?
Si1 C11 1.853(3) . ?
Si1 C9 1.856(3) . ?
Si1 C10 1.857(3) . ?
N1 B1 1.395(3) . ?
N1 C1 1.458(3) . ?
N1 C2 1.465(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
B1 N3 1.468(3) . ?
B1 C5 1.559(3) . ?
Si2 C8 1.840(3) . ?
Si2 C12 1.857(3) . ?
Si2 C13 1.860(3) . ?
Si2 C14 1.860(3) . ?
N2 B2 1.396(3) . ?
N2 C3 1.463(3) . ?
N2 C4 1.463(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
B2 N3 1.467(3) . ?
B2 C7 1.557(4) . ?
N3 C15 1.430(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.207(3) . ?
C7 C8 1.209(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.388(3) . ?
C15 C16 1.398(3) . ?
C16 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(3) . ?
C18 C21 1.513(3) . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
C6 Si1 C11 110.84(11) . . ?
C6 Si1 C9 106.54(12) . . ?
C11 Si1 C9 109.94(14) . . ?
C6 Si1 C10 109.23(12) . . ?
C11 Si1 C10 109.79(13) . . ?
C9 Si1 C10 110.45(14) . . ?
B1 N1 C1 124.9(2) . . ?
B1 N1 C2 123.3(2) . . ?
C1 N1 C2 111.78(19) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 B1 N3 122.5(2) . . ?
N1 B1 C5 119.6(2) . . ?
N3 B1 C5 118.0(2) . . ?
C8 Si2 C12 106.47(12) . . ?
C8 Si2 C13 110.74(12) . . ?
C12 Si2 C13 110.61(14) . . ?
C8 Si2 C14 107.65(12) . . ?
C12 Si2 C14 110.12(12) . . ?
C13 Si2 C14 111.09(13) . . ?
B2 N2 C3 124.4(2) . . ?
B2 N2 C4 123.0(2) . . ?
C3 N2 C4 112.51(19) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 B2 N3 121.8(2) . . ?
N2 B2 C7 120.1(2) . . ?
N3 B2 C7 118.1(2) . . ?
C15 N3 B2 118.87(19) . . ?
C15 N3 B1 117.90(19) . . ?
B2 N3 B1 123.2(2) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 B1 175.9(3) . . ?
C5 C6 Si1 172.6(2) . . ?
C8 C7 B2 175.7(2) . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 Si2 169.8(2) . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 117.8(2) . . ?
C20 C15 N3 121.5(2) . . ?
C16 C15 N3 120.7(2) . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 121.8(2) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C19 117.2(2) . . ?
C17 C18 C21 120.9(2) . . ?
C19 C18 C21 121.9(2) . . ?
C18 C19 C20 121.6(2) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C19 120.8(2) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
C1 N1 B1 N3 -4.5(4) . . . . ?
C2 N1 B1 N3 175.4(2) . . . . ?
C1 N1 B1 C5 175.6(2) . . . . ?
C2 N1 B1 C5 -4.5(3) . . . . ?
C3 N2 B2 N3 -9.9(4) . . . . ?
C4 N2 B2 N3 167.8(2) . . . . ?
C3 N2 B2 C7 169.3(2) . . . . ?
C4 N2 B2 C7 -13.0(3) . . . . ?
N2 B2 N3 C15 142.6(2) . . . . ?
C7 B2 N3 C15 -36.5(3) . . . . ?
N2 B2 N3 B1 -39.0(3) . . . . ?
C7 B2 N3 B1 141.8(2) . . . . ?
N1 B1 N3 C15 139.7(2) . . . . ?
C5 B1 N3 C15 -40.4(3) . . . . ?
N1 B1 N3 B2 -38.7(3) . . . . ?
C5 B1 N3 B2 141.2(2) . . . . ?
C12 Si2 C8 C7 51.9(13) . . . . ?
C13 Si2 C8 C7 172.2(12) . . . . ?
C14 Si2 C8 C7 -66.2(13) . . . . ?
B2 N3 C15 C20 -37.4(3) . . . . ?
B1 N3 C15 C20 144.2(2) . . . . ?
B2 N3 C15 C16 141.6(2) . . . . ?
B1 N3 C15 C16 -36.8(3) . . . . ?
C20 C15 C16 C17 -1.0(3) . . . . ?
N3 C15 C16 C17 179.9(2) . . . . ?
C15 C16 C17 C18 1.4(4) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C16 C17 C18 C21 179.3(2) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C21 C18 C19 C20 179.7(2) . . . . ?
C16 C15 C20 C19 0.1(3) . . . . ?
N3 C15 C20 C19 179.1(2) . . . . ?
C18 C19 C20 C15 0.6(4) . . . . ?

_refine_diff_density_max         0.255
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.053



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_FaSc012_FaSc_a
_database_code_depnum_ccdc_archive 'CCDC 2124003'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_FaSc012_FaSc_a      
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: Crystals poorly diffracting
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        2(TMS)-Ph
_chemical_name_common            PhN[B(NMe2)C2(TMS)]2
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H35 B2 N3 Si2'
_chemical_formula_sum            'C20 H35 B2 N3 Si2'
_chemical_formula_weight         395.31

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.038(3)
_cell_length_b                   6.4555(13)
_cell_length_c                   26.212(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.313(6)
_cell_angle_gamma                90
_cell_volume                     2529.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6403
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      25.00


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    0.149
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6475
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            44002
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_av_R_equivalents  0.1235
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.494
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4964
_reflns_number_gt                3744
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The phenyl group (C15 > C20) was modelled as twofold disordered in a 57:43 ratio.
ADPs within this disorder were restrained with SIMU 0.01 and the rings idealized with AFIX 66.
Three reflections with Iobs > 10 Icalc were omitted.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+3.3278P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4964
_refine_ls_number_parameters     285
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1611
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.31630(6) 0.55744(13) 0.44886(3) 0.0225(2) Uani 1 1 d . . . . .
N1 N 0.53523(16) 0.0912(4) 0.35144(9) 0.0224(5) Uani 1 1 d . . . . .
C1 C 0.5341(2) 0.0099(5) 0.40338(12) 0.0331(8) Uani 1 1 d . . . . .
H1A H 0.507949 -0.129387 0.401689 0.050 Uiso 1 1 calc R U . . .
H1B H 0.498116 0.101071 0.422857 0.050 Uiso 1 1 calc R U . . .
H1C H 0.595355 0.003331 0.420426 0.050 Uiso 1 1 calc R U . . .
B1 B 0.4940(2) 0.2762(5) 0.33410(12) 0.0187(7) Uani 1 1 d . . . . .
N2 N 0.67801(15) 0.3949(4) 0.29775(9) 0.0183(5) Uani 1 1 d . . . . .
Si2 Si 0.57446(5) 0.29221(12) 0.09108(3) 0.0187(2) Uani 1 1 d . . . . .
C2 C 0.5871(2) -0.0429(5) 0.32020(12) 0.0275(7) Uani 1 1 d . . . . .
H2A H 0.575431 -0.002877 0.284023 0.041 Uiso 1 1 calc R U . . .
H2B H 0.569380 -0.187583 0.324216 0.041 Uiso 1 1 calc R U . . .
H2C H 0.651057 -0.027553 0.331582 0.041 Uiso 1 1 calc R U . . .
B2 B 0.5969(2) 0.3776(5) 0.26589(12) 0.0184(7) Uani 1 1 d . . . . .
C3 C 0.76590(19) 0.3532(5) 0.28035(12) 0.0259(7) Uani 1 1 d . . . . .
H3A H 0.806105 0.469972 0.289644 0.039 Uiso 1 1 calc R U . . .
H3B H 0.759113 0.335218 0.242998 0.039 Uiso 1 1 calc R U . . .
H3C H 0.791086 0.226734 0.296797 0.039 Uiso 1 1 calc R U . . .
N3 N 0.51025(15) 0.3712(4) 0.28518(8) 0.0184(5) Uani 1 1 d . . . . .
C4 C 0.6848(2) 0.4401(5) 0.35268(11) 0.0233(7) Uani 1 1 d . . . . .
H4A H 0.731568 0.544139 0.361238 0.035 Uiso 1 1 calc R U . . .
H4B H 0.700081 0.313068 0.372159 0.035 Uiso 1 1 calc R U . . .
H4C H 0.627440 0.493485 0.361461 0.035 Uiso 1 1 calc R U . . .
C5 C 0.43053(18) 0.3861(5) 0.36922(11) 0.0207(6) Uani 1 1 d . . . . .
C6 C 0.38409(19) 0.4657(5) 0.39891(11) 0.0212(6) Uani 1 1 d . . . . .
C8 C 0.59449(18) 0.3326(4) 0.16091(11) 0.0196(6) Uani 1 1 d . . . . .
C7 C 0.59867(18) 0.3560(4) 0.20654(11) 0.0193(6) Uani 1 1 d . . . . .
C9 C 0.3190(3) 0.8460(5) 0.45401(15) 0.0432(9) Uani 1 1 d . . . . .
H9A H 0.279025 0.890919 0.478975 0.065 Uiso 1 1 calc R U . . .
H9B H 0.299254 0.906931 0.420426 0.065 Uiso 1 1 calc R U . . .
H9C H 0.380169 0.891522 0.465333 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4669(2) 0.4232(5) 0.06758(12) 0.0272(7) Uani 1 1 d . . . . .
H12A H 0.449138 0.383898 0.031795 0.041 Uiso 1 1 calc R U . . .
H12B H 0.474837 0.573709 0.069851 0.041 Uiso 1 1 calc R U . . .
H12C H 0.420301 0.380655 0.088768 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1995(2) 0.4645(6) 0.43191(13) 0.0351(8) Uani 1 1 d . . . . .
H11A H 0.163402 0.499389 0.459657 0.053 Uiso 1 1 calc R U . . .
H11B H 0.199693 0.313959 0.427108 0.053 Uiso 1 1 calc R U . . .
H11C H 0.173852 0.531276 0.400063 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3633(2) 0.4428(6) 0.51104(12) 0.0357(8) Uani 1 1 d . . . . .
H10A H 0.324765 0.477661 0.537590 0.054 Uiso 1 1 calc R U . . .
H10B H 0.423483 0.498305 0.520736 0.054 Uiso 1 1 calc R U . . .
H10C H 0.366609 0.291881 0.507599 0.054 Uiso 1 1 calc R U . . .
C13 C 0.5661(2) 0.0077(5) 0.07901(13) 0.0306(7) Uani 1 1 d . . . . .
H13A H 0.552955 -0.017464 0.042082 0.046 Uiso 1 1 calc R U . . .
H13B H 0.518104 -0.050256 0.097044 0.046 Uiso 1 1 calc R U . . .
H13C H 0.622983 -0.058601 0.091558 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6699(2) 0.4050(5) 0.06040(11) 0.0261(7) Uani 1 1 d . . . . .
H14A H 0.661775 0.376314 0.023467 0.039 Uiso 1 1 calc R U . . .
H14B H 0.726076 0.342667 0.075632 0.039 Uiso 1 1 calc R U . . .
H14C H 0.671942 0.555059 0.066014 0.039 Uiso 1 1 calc R U . . .
C15_2 C 0.4356(6) 0.4434(17) 0.2511(5) 0.0226(16) Uani 0.57(2) 1 d G U P A 1
C16_2 C 0.3591(7) 0.3230(16) 0.2409(5) 0.0290(16) Uani 0.57(2) 1 d G U P A 1
H16_2 H 0.355482 0.191781 0.256996 0.035 Uiso 0.57(2) 1 calc R U P A 1
C17_2 C 0.2878(5) 0.3945(19) 0.2073(4) 0.0339(18) Uani 0.57(2) 1 d G U P A 1
H17_2 H 0.235540 0.312174 0.200314 0.041 Uiso 0.57(2) 1 calc R U P A 1
C18_2 C 0.2931(6) 0.5865(18) 0.1838(3) 0.0308(19) Uani 0.57(2) 1 d G U P A 1
H18_2 H 0.244400 0.635336 0.160753 0.037 Uiso 0.57(2) 1 calc R U P A 1
C19_2 C 0.3696(7) 0.7069(14) 0.1939(3) 0.0316(17) Uani 0.57(2) 1 d G U P A 1
H19_2 H 0.373203 0.838106 0.177873 0.038 Uiso 0.57(2) 1 calc R U P A 1
C20_2 C 0.4409(6) 0.6354(16) 0.2276(4) 0.0276(16) Uani 0.57(2) 1 d G U P A 1
H20_2 H 0.493146 0.717716 0.234554 0.033 Uiso 0.57(2) 1 calc R U P A 1
C15_21 C 0.4293(8) 0.428(2) 0.2516(7) 0.024(2) Uani 0.43(2) 1 d G U P A 2
C16_21 C 0.3638(10) 0.277(2) 0.2414(7) 0.030(2) Uani 0.43(2) 1 d G U P A 2
H16_21 H 0.371462 0.143966 0.256804 0.035 Uiso 0.43(2) 1 calc R U P A 2
C17_21 C 0.2870(8) 0.321(2) 0.2086(5) 0.034(2) Uani 0.43(2) 1 d G U P A 2
H17_21 H 0.242239 0.217562 0.201631 0.040 Uiso 0.43(2) 1 calc R U P A 2
C18_21 C 0.2758(7) 0.515(2) 0.1860(4) 0.029(2) Uani 0.43(2) 1 d G U P A 2
H18_21 H 0.223363 0.544905 0.163639 0.035 Uiso 0.43(2) 1 calc R U P A 2
C19_21 C 0.3414(9) 0.6658(18) 0.1962(5) 0.034(2) Uani 0.43(2) 1 d G U P A 2
H19_21 H 0.333711 0.798655 0.180820 0.041 Uiso 0.43(2) 1 calc R U P A 2
C20_21 C 0.4181(8) 0.622(2) 0.2290(6) 0.031(2) Uani 0.43(2) 1 d G U P A 2
H20_21 H 0.462935 0.725063 0.235993 0.037 Uiso 0.43(2) 1 calc R U P A 2


_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
Si1 C6 1.843(3) . ?
Si1 C10 1.858(3) . ?
Si1 C11 1.863(3) . ?
Si1 C9 1.868(3) . ?
N1 B1 1.398(4) . ?
N1 C1 1.461(4) . ?
N1 C2 1.473(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
B1 N3 1.466(4) . ?
B1 C5 1.567(4) . ?
N2 B2 1.405(4) . ?
N2 C4 1.462(3) . ?
N2 C3 1.470(3) . ?
Si2 C8 1.841(3) . ?
Si2 C13 1.866(3) . ?
Si2 C14 1.868(3) . ?
Si2 C12 1.869(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
B2 N3 1.450(4) . ?
B2 C7 1.565(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N3 C15_2 1.434(7) . ?
N3 C15_21 1.467(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.215(4) . ?
C8 C7 1.200(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15_2 C16_2 1.3900 . ?
C15_2 C20_2 1.3900 . ?
C16_2 C17_2 1.3900 . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.3900 . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.3900 . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.3900 . ?
C19_2 H19_2 0.9500 . ?
C20_2 H20_2 0.9500 . ?
C15_21 C16_21 1.3900 . ?
C15_21 C20_21 1.3900 . ?
C16_21 C17_21 1.3900 . ?
C16_21 H16_21 0.9500 . ?
C17_21 C18_21 1.3900 . ?
C17_21 H17_21 0.9500 . ?
C18_21 C19_21 1.3900 . ?
C18_21 H18_21 0.9500 . ?
C19_21 C20_21 1.3900 . ?
C19_21 H19_21 0.9500 . ?
C20_21 H20_21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Si1 C10 107.95(15) . . ?
C6 Si1 C11 107.94(14) . . ?
C10 Si1 C11 109.81(16) . . ?
C6 Si1 C9 111.24(15) . . ?
C10 Si1 C9 109.31(18) . . ?
C11 Si1 C9 110.54(17) . . ?
B1 N1 C1 124.0(3) . . ?
B1 N1 C2 124.4(2) . . ?
C1 N1 C2 111.6(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 B1 N3 122.0(3) . . ?
N1 B1 C5 118.2(3) . . ?
N3 B1 C5 119.7(3) . . ?
B2 N2 C4 124.3(2) . . ?
B2 N2 C3 123.5(2) . . ?
C4 N2 C3 112.0(2) . . ?
C8 Si2 C13 107.99(14) . . ?
C8 Si2 C14 108.86(13) . . ?
C13 Si2 C14 110.54(15) . . ?
C8 Si2 C12 107.74(13) . . ?
C13 Si2 C12 110.49(15) . . ?
C14 Si2 C12 111.10(14) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 B2 N3 123.4(3) . . ?
N2 B2 C7 119.3(3) . . ?
N3 B2 C7 117.3(3) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C15_2 N3 B2 116.5(6) . . ?
C15_2 N3 B1 119.1(6) . . ?
B2 N3 B1 124.1(2) . . ?
B2 N3 C15_21 120.1(8) . . ?
B1 N3 C15_21 114.9(7) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 B1 176.2(3) . . ?
C5 C6 Si1 172.9(3) . . ?
C7 C8 Si2 173.5(3) . . ?
C8 C7 B2 175.5(3) . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16_2 C15_2 C20_2 120.0 . . ?
C16_2 C15_2 N3 120.8(6) . . ?
C20_2 C15_2 N3 119.2(6) . . ?
C15_2 C16_2 C17_2 120.0 . . ?
C15_2 C16_2 H16_2 120.0 . . ?
C17_2 C16_2 H16_2 120.0 . . ?
C18_2 C17_2 C16_2 120.0 . . ?
C18_2 C17_2 H17_2 120.0 . . ?
C16_2 C17_2 H17_2 120.0 . . ?
C19_2 C18_2 C17_2 120.0 . . ?
C19_2 C18_2 H18_2 120.0 . . ?
C17_2 C18_2 H18_2 120.0 . . ?
C20_2 C19_2 C18_2 120.0 . . ?
C20_2 C19_2 H19_2 120.0 . . ?
C18_2 C19_2 H19_2 120.0 . . ?
C19_2 C20_2 C15_2 120.0 . . ?
C19_2 C20_2 H20_2 120.0 . . ?
C15_2 C20_2 H20_2 120.0 . . ?
C16_21 C15_21 C20_21 120.0 . . ?
C16_21 C15_21 N3 117.7(9) . . ?
C20_21 C15_21 N3 122.2(9) . . ?
C17_21 C16_21 C15_21 120.0 . . ?
C17_21 C16_21 H16_21 120.0 . . ?
C15_21 C16_21 H16_21 120.0 . . ?
C16_21 C17_21 C18_21 120.0 . . ?
C16_21 C17_21 H17_21 120.0 . . ?
C18_21 C17_21 H17_21 120.0 . . ?
C19_21 C18_21 C17_21 120.0 . . ?
C19_21 C18_21 H18_21 120.0 . . ?
C17_21 C18_21 H18_21 120.0 . . ?
C20_21 C19_21 C18_21 120.0 . . ?
C20_21 C19_21 H19_21 120.0 . . ?
C18_21 C19_21 H19_21 120.0 . . ?
C19_21 C20_21 C15_21 120.0 . . ?
C19_21 C20_21 H20_21 120.0 . . ?
C15_21 C20_21 H20_21 120.0 . . ?

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
C1 N1 B1 N3 168.6(3) . . . . ?
C2 N1 B1 N3 -9.7(4) . . . . ?
C1 N1 B1 C5 -9.8(4) . . . . ?
C2 N1 B1 C5 171.9(3) . . . . ?
C4 N2 B2 N3 -9.8(4) . . . . ?
C3 N2 B2 N3 165.2(3) . . . . ?
C4 N2 B2 C7 172.5(3) . . . . ?
C3 N2 B2 C7 -12.6(4) . . . . ?
N2 B2 N3 C15_2 153.4(6) . . . . ?
C7 B2 N3 C15_2 -28.8(7) . . . . ?
N2 B2 N3 B1 -33.5(4) . . . . ?
C7 B2 N3 B1 144.3(3) . . . . ?
N2 B2 N3 C15_21 157.9(8) . . . . ?
C7 B2 N3 C15_21 -24.3(8) . . . . ?
N1 B1 N3 C15_2 133.7(6) . . . . ?
C5 B1 N3 C15_2 -48.0(7) . . . . ?
N1 B1 N3 B2 -39.3(4) . . . . ?
C5 B1 N3 B2 139.1(3) . . . . ?
N1 B1 N3 C15_21 129.8(8) . . . . ?
C5 B1 N3 C15_21 -51.8(8) . . . . ?
B2 N3 C15_2 C16_2 128.4(6) . . . . ?
B1 N3 C15_2 C16_2 -45.1(8) . . . . ?
B2 N3 C15_2 C20_2 -50.7(8) . . . . ?
B1 N3 C15_2 C20_2 135.8(5) . . . . ?
C20_2 C15_2 C16_2 C17_2 0.0 . . . . ?
N3 C15_2 C16_2 C17_2 -179.2(10) . . . . ?
C15_2 C16_2 C17_2 C18_2 0.0 . . . . ?
C16_2 C17_2 C18_2 C19_2 0.0 . . . . ?
C17_2 C18_2 C19_2 C20_2 0.0 . . . . ?
C18_2 C19_2 C20_2 C15_2 0.0 . . . . ?
C16_2 C15_2 C20_2 C19_2 0.0 . . . . ?
N3 C15_2 C20_2 C19_2 179.2(10) . . . . ?
B2 N3 C15_21 C16_21 118.5(7) . . . . ?
B1 N3 C15_21 C16_21 -51.1(10) . . . . ?
B2 N3 C15_21 C20_21 -59.6(12) . . . . ?
B1 N3 C15_21 C20_21 130.8(8) . . . . ?
C20_21 C15_21 C16_21 C17_21 0.0 . . . . ?
N3 C15_21 C16_21 C17_21 -178.1(14) . . . . ?
C15_21 C16_21 C17_21 C18_21 0.0 . . . . ?
C16_21 C17_21 C18_21 C19_21 0.0 . . . . ?
C17_21 C18_21 C19_21 C20_21 0.0 . . . . ?
C18_21 C19_21 C20_21 C15_21 0.0 . . . . ?
C16_21 C15_21 C20_21 C19_21 0.0 . . . . ?
N3 C15_21 C20_21 C19_21 178.1(15) . . . . ?

_refine_diff_density_max         0.871
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.066



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_FaSc031_FaSc_a
_database_code_depnum_ccdc_archive 'CCDC 2124007'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        2(Me)-oTol
_chemical_name_common            o-TolN[B(NMe2)C2Me]2
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H25 B2 N3'
_chemical_formula_sum            'C17 H25 B2 N3'
_chemical_formula_weight         293.02

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.639(2)
_cell_length_b                   14.083(4)
_cell_length_c                   14.346(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.720(15)
_cell_angle_gamma                90
_cell_volume                     1744.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3758
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      26.32


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.142
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5251
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 1.00 0.1310
-1.00 0.00 -1.00 0.0180
1.00 0.00 1.00 0.0710
-1.00 1.00 -1.00 0.1100
1.00 -1.00 1.00 0.1210
0.00 1.00 0.00 0.2070
0.00 -1.00 0.00 0.1710
0.00 1.00 -1.00 0.2040
0.00 -1.00 1.00 0.1760
0.00 0.00 -1.00 0.1130
0.00 0.00 1.00 0.1150
0.00 1.00 1.00 0.1710
0.00 -1.00 -1.00 0.1530
1.00 1.00 -1.00 0.1880
1.00 0.00 -1.00 0.1180
-1.00 1.00 1.00 0.1480
1.00 -1.00 -1.00 0.1260

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            16399
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.027
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3448
_reflns_number_gt                2508
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The o-tolyl group (C15 > C21) was modelled as twofold disordered in a 71:29 ratio.
The aryl rings within this disorder were idealized with AFIX 66 and ADPs restrained with SIMU 0.005.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²+0.3694P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3448
_refine_ls_number_parameters     247
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1535
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
B1_1 B 0.6780(2) 0.34205(15) 0.65112(14) 0.0220(5) Uani 1 1 d . . . . .
N1_1 N 0.62524(17) 0.39799(11) 0.72495(11) 0.0251(4) Uani 1 1 d . . . . .
C1_1 C 0.7271(2) 0.45897(16) 0.78216(15) 0.0358(5) Uani 1 1 d . . . . .
H1A_1 H 0.680830 0.522226 0.787042 0.054 Uiso 1 1 calc R U . . .
H1B_1 H 0.828078 0.464128 0.753164 0.054 Uiso 1 1 calc R U . . .
H1C_1 H 0.740766 0.431370 0.844581 0.054 Uiso 1 1 calc R U . . .
B2_1 B 0.4858(2) 0.20302(14) 0.66889(15) 0.0228(5) Uani 1 1 d . . . . .
N2_1 N 0.53156(18) 0.17287(11) 0.75868(11) 0.0255(4) Uani 1 1 d . . . . .
C2_1 C 0.4681(2) 0.39583(15) 0.75972(14) 0.0302(5) Uani 1 1 d . . . . .
H2A_1 H 0.434289 0.460693 0.773171 0.045 Uiso 1 1 calc R U . . .
H2B_1 H 0.466554 0.357781 0.816887 0.045 Uiso 1 1 calc R U . . .
H2C_1 H 0.398024 0.367557 0.712446 0.045 Uiso 1 1 calc R U . . .
N3_1 N 0.58447(17) 0.26427(11) 0.61311(10) 0.0210(4) Uani 1 1 d . . . . .
C4_1 C 0.6817(2) 0.19170(16) 0.80392(14) 0.0319(5) Uani 1 1 d . . . . .
H4A_1 H 0.718346 0.134457 0.836564 0.048 Uiso 1 1 calc R U . . .
H4B_1 H 0.671689 0.243617 0.848830 0.048 Uiso 1 1 calc R U . . .
H4C_1 H 0.756123 0.209697 0.756801 0.048 Uiso 1 1 calc R U . . .
C5_1 C 0.8400(2) 0.36288(13) 0.61166(12) 0.0222(4) Uani 1 1 d . . . . .
C6_1 C 0.9682(2) 0.37819(13) 0.58432(11) 0.0198(4) Uani 1 1 d . . . . .
C7_1 C 0.3263(2) 0.17162(13) 0.62641(13) 0.0244(4) Uani 1 1 d . . . . .
C8_1 C 0.2008(2) 0.15198(13) 0.59341(13) 0.0253(4) Uani 1 1 d . . . . .
C10_1 C 0.0468(2) 0.12916(15) 0.55327(15) 0.0347(5) Uani 1 1 d . . . . .
H10A_1 H 0.050247 0.130241 0.485062 0.052 Uiso 1 1 calc R U . . .
H10B_1 H -0.028341 0.176209 0.574031 0.052 Uiso 1 1 calc R U . . .
H10C_1 H 0.015707 0.065835 0.573962 0.052 Uiso 1 1 calc R U . . .
C9_1 C 1.1255(2) 0.39746(13) 0.55301(12) 0.0235(4) Uani 1 1 d . . . . .
H9A_1 H 1.121637 0.447286 0.505307 0.035 Uiso 1 1 calc R U . . .
H9B_1 H 1.169071 0.339445 0.526690 0.035 Uiso 1 1 calc R U . . .
H9C_1 H 1.190693 0.418505 0.606146 0.035 Uiso 1 1 calc R U . . .
C3_1 C 0.4281(2) 0.12106(16) 0.81984(14) 0.0341(5) Uani 1 1 d . . . . .
H3A_1 H 0.477688 0.061639 0.840058 0.051 Uiso 1 1 calc R U . . .
H3B_1 H 0.330802 0.106811 0.785826 0.051 Uiso 1 1 calc R U . . .
H3C_1 H 0.406659 0.160077 0.874519 0.051 Uiso 1 1 calc R U . . .
C15_2 C 0.5977(2) 0.23042(13) 0.51719(9) 0.0236(6) Uani 0.707(2) 1 d G U P A 1
C16_2 C 0.5752(2) 0.29123(11) 0.44167(12) 0.0269(6) Uani 0.707(2) 1 d G U P A 1
C17_2 C 0.5797(3) 0.25601(14) 0.35128(10) 0.0373(7) Uani 0.707(2) 1 d G U P A 1
H17_2 H 0.564250 0.297569 0.299673 0.045 Uiso 0.707(2) 1 calc R U P A 1
C18_2 C 0.6067(3) 0.15998(15) 0.33640(10) 0.0405(7) Uani 0.707(2) 1 d G U P A 1
H18_2 H 0.609794 0.135913 0.274621 0.049 Uiso 0.707(2) 1 calc R U P A 1
C19_2 C 0.6293(2) 0.09918(11) 0.41191(14) 0.0374(7) Uani 0.707(2) 1 d G U P A 1
H19_2 H 0.647756 0.033546 0.401740 0.045 Uiso 0.707(2) 1 calc R U P A 1
C20_2 C 0.6248(3) 0.13439(13) 0.50230(11) 0.0289(7) Uani 0.707(2) 1 d G U P A 1
H20_2 H 0.640174 0.092834 0.553913 0.035 Uiso 0.707(2) 1 calc R U P A 1
C21_2 C 0.5404(4) 0.3945(2) 0.4555(2) 0.0337(8) Uani 0.707(2) 1 d . U P A 1
H21A_2 H 0.497872 0.421364 0.397122 0.050 Uiso 0.707(2) 1 calc R U P A 1
H21B_2 H 0.635943 0.428085 0.473736 0.050 Uiso 0.707(2) 1 calc R U P A 1
H21C_2 H 0.464780 0.401533 0.504546 0.050 Uiso 0.707(2) 1 calc R U P A 1
C15_12 C 0.5781(7) 0.2638(4) 0.5130(2) 0.0254(11) Uani 0.293(2) 1 d G U P A 2
C16_12 C 0.6037(6) 0.1793(3) 0.4658(3) 0.0308(9) Uani 0.293(2) 1 d G U P A 2
C17_12 C 0.5968(7) 0.1774(3) 0.3689(3) 0.0384(11) Uani 0.293(2) 1 d G U P A 2
H17_12 H 0.614252 0.119662 0.336709 0.046 Uiso 0.293(2) 1 calc R U P A 2
C18_12 C 0.5642(7) 0.2601(4) 0.3192(2) 0.0410(12) Uani 0.293(2) 1 d G U P A 2
H18_12 H 0.559522 0.258843 0.252942 0.049 Uiso 0.293(2) 1 calc R U P A 2
C19_12 C 0.5386(6) 0.3446(3) 0.3663(3) 0.0346(12) Uani 0.293(2) 1 d G U P A 2
H19_12 H 0.516416 0.401116 0.332321 0.042 Uiso 0.293(2) 1 calc R U P A 2
C20_12 C 0.5455(6) 0.3464(3) 0.4632(3) 0.0276(12) Uani 0.293(2) 1 d G U P A 2
H20_12 H 0.528039 0.404210 0.495468 0.033 Uiso 0.293(2) 1 calc R U P A 2
C21_12 C 0.6488(10) 0.0908(6) 0.5157(7) 0.0433(19) Uani 0.293(2) 1 d . U P A 2
H21A_12 H 0.702676 0.048546 0.473183 0.065 Uiso 0.293(2) 1 calc R U P A 2
H21B_12 H 0.555913 0.059102 0.537854 0.065 Uiso 0.293(2) 1 calc R U P A 2
H21C_12 H 0.717730 0.106433 0.569022 0.065 Uiso 0.293(2) 1 calc R U P A 2


_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
B1_1 N1_1 1.407(3) . ?
B1_1 N3_1 1.457(3) . ?
B1_1 C5_1 1.553(3) . ?
N1_1 C2_1 1.461(2) . ?
N1_1 C1_1 1.464(2) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
B2_1 N2_1 1.402(3) . ?
B2_1 N3_1 1.467(3) . ?
B2_1 C7_1 1.554(3) . ?
N2_1 C4_1 1.457(2) . ?
N2_1 C3_1 1.466(2) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
N3_1 C15_12 1.436(4) . ?
N3_1 C15_2 1.4640(19) . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C5_1 C6_1 1.205(3) . ?
C6_1 C9_1 1.469(2) . ?
C7_1 C8_1 1.202(3) . ?
C8_1 C10_1 1.470(3) . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C15_2 C16_2 1.3900 . ?
C15_2 C20_2 1.3900 . ?
C16_2 C17_2 1.3900 . ?
C16_2 C21_2 1.499(4) . ?
C17_2 C18_2 1.3900 . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.3900 . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.3900 . ?
C19_2 H19_2 0.9500 . ?
C20_2 H20_2 0.9500 . ?
C21_2 H21A_2 0.9800 . ?
C21_2 H21B_2 0.9800 . ?
C21_2 H21C_2 0.9800 . ?
C15_12 C16_12 1.3900 . ?
C15_12 C20_12 1.3900 . ?
C16_12 C17_12 1.3900 . ?
C16_12 C21_12 1.482(10) . ?
C17_12 C18_12 1.3900 . ?
C17_12 H17_12 0.9500 . ?
C18_12 C19_12 1.3900 . ?
C18_12 H18_12 0.9500 . ?
C19_12 C20_12 1.3900 . ?
C19_12 H19_12 0.9500 . ?
C20_12 H20_12 0.9500 . ?
C21_12 H21A_12 0.9800 . ?
C21_12 H21B_12 0.9800 . ?
C21_12 H21C_12 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
N1_1 B1_1 N3_1 120.91(17) . . ?
N1_1 B1_1 C5_1 118.99(17) . . ?
N3_1 B1_1 C5_1 120.09(16) . . ?
B1_1 N1_1 C2_1 124.82(16) . . ?
B1_1 N1_1 C1_1 123.19(16) . . ?
C2_1 N1_1 C1_1 111.74(15) . . ?
N1_1 C1_1 H1A_1 109.5 . . ?
N1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
N1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
N2_1 B2_1 N3_1 121.81(17) . . ?
N2_1 B2_1 C7_1 119.75(17) . . ?
N3_1 B2_1 C7_1 118.44(16) . . ?
B2_1 N2_1 C4_1 125.22(16) . . ?
B2_1 N2_1 C3_1 122.73(17) . . ?
C4_1 N2_1 C3_1 112.01(15) . . ?
N1_1 C2_1 H2A_1 109.5 . . ?
N1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
N1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C15_12 N3_1 B1_1 112.5(3) . . ?
B1_1 N3_1 C15_2 122.57(15) . . ?
C15_12 N3_1 B2_1 122.5(3) . . ?
B1_1 N3_1 B2_1 124.24(15) . . ?
C15_2 N3_1 B2_1 112.60(15) . . ?
N2_1 C4_1 H4A_1 109.5 . . ?
N2_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
N2_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C6_1 C5_1 B1_1 177.49(18) . . ?
C5_1 C6_1 C9_1 178.79(18) . . ?
C8_1 C7_1 B2_1 176.77(19) . . ?
C7_1 C8_1 C10_1 179.3(2) . . ?
C8_1 C10_1 H10A_1 109.5 . . ?
C8_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C8_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C6_1 C9_1 H9A_1 109.5 . . ?
C6_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C6_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
N2_1 C3_1 H3A_1 109.5 . . ?
N2_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
N2_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C16_2 C15_2 C20_2 120.0 . . ?
C16_2 C15_2 N3_1 121.25(13) . . ?
C20_2 C15_2 N3_1 118.65(13) . . ?
C15_2 C16_2 C17_2 120.0 . . ?
C15_2 C16_2 C21_2 121.25(17) . . ?
C17_2 C16_2 C21_2 118.72(17) . . ?
C18_2 C17_2 C16_2 120.0 . . ?
C18_2 C17_2 H17_2 120.0 . . ?
C16_2 C17_2 H17_2 120.0 . . ?
C17_2 C18_2 C19_2 120.0 . . ?
C17_2 C18_2 H18_2 120.0 . . ?
C19_2 C18_2 H18_2 120.0 . . ?
C18_2 C19_2 C20_2 120.0 . . ?
C18_2 C19_2 H19_2 120.0 . . ?
C20_2 C19_2 H19_2 120.0 . . ?
C19_2 C20_2 C15_2 120.0 . . ?
C19_2 C20_2 H20_2 120.0 . . ?
C15_2 C20_2 H20_2 120.0 . . ?
C16_2 C21_2 H21A_2 109.5 . . ?
C16_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
C16_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?
C16_12 C15_12 C20_12 120.0 . . ?
C16_12 C15_12 N3_1 119.3(3) . . ?
C20_12 C15_12 N3_1 120.7(3) . . ?
C15_12 C16_12 C17_12 120.0 . . ?
C15_12 C16_12 C21_12 121.9(5) . . ?
C17_12 C16_12 C21_12 118.0(5) . . ?
C18_12 C17_12 C16_12 120.0 . . ?
C18_12 C17_12 H17_12 120.0 . . ?
C16_12 C17_12 H17_12 120.0 . . ?
C17_12 C18_12 C19_12 120.0 . . ?
C17_12 C18_12 H18_12 120.0 . . ?
C19_12 C18_12 H18_12 120.0 . . ?
C20_12 C19_12 C18_12 120.0 . . ?
C20_12 C19_12 H19_12 120.0 . . ?
C18_12 C19_12 H19_12 120.0 . . ?
C19_12 C20_12 C15_12 120.0 . . ?
C19_12 C20_12 H20_12 120.0 . . ?
C15_12 C20_12 H20_12 120.0 . . ?
C16_12 C21_12 H21A_12 109.5 . . ?
C16_12 C21_12 H21B_12 109.5 . . ?
H21A_12 C21_12 H21B_12 109.5 . . ?
C16_12 C21_12 H21C_12 109.5 . . ?
H21A_12 C21_12 H21C_12 109.5 . . ?
H21B_12 C21_12 H21C_12 109.5 . . ?

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
N3_1 B1_1 N1_1 C2_1 -10.7(3) . . . . ?
C5_1 B1_1 N1_1 C2_1 170.63(17) . . . . ?
N3_1 B1_1 N1_1 C1_1 163.09(18) . . . . ?
C5_1 B1_1 N1_1 C1_1 -15.6(3) . . . . ?
N3_1 B2_1 N2_1 C4_1 -4.7(3) . . . . ?
C7_1 B2_1 N2_1 C4_1 175.56(17) . . . . ?
N3_1 B2_1 N2_1 C3_1 172.69(17) . . . . ?
C7_1 B2_1 N2_1 C3_1 -7.1(3) . . . . ?
N1_1 B1_1 N3_1 C15_12 134.5(3) . . . . ?
C5_1 B1_1 N3_1 C15_12 -46.8(3) . . . . ?
N1_1 B1_1 N3_1 C15_2 153.95(17) . . . . ?
C5_1 B1_1 N3_1 C15_2 -27.4(3) . . . . ?
N1_1 B1_1 N3_1 B2_1 -35.5(3) . . . . ?
C5_1 B1_1 N3_1 B2_1 143.16(17) . . . . ?
N2_1 B2_1 N3_1 C15_12 152.5(3) . . . . ?
C7_1 B2_1 N3_1 C15_12 -27.7(3) . . . . ?
N2_1 B2_1 N3_1 B1_1 -38.4(3) . . . . ?
C7_1 B2_1 N3_1 B1_1 141.37(18) . . . . ?
N2_1 B2_1 N3_1 C15_2 132.96(18) . . . . ?
C7_1 B2_1 N3_1 C15_2 -47.3(2) . . . . ?
B1_1 N3_1 C15_2 C16_2 -57.5(2) . . . . ?
B2_1 N3_1 C15_2 C16_2 131.01(16) . . . . ?
B1_1 N3_1 C15_2 C20_2 126.19(16) . . . . ?
B2_1 N3_1 C15_2 C20_2 -45.34(19) . . . . ?
C20_2 C15_2 C16_2 C17_2 0.0 . . . . ?
N3_1 C15_2 C16_2 C17_2 -176.30(19) . . . . ?
C20_2 C15_2 C16_2 C21_2 177.9(2) . . . . ?
N3_1 C15_2 C16_2 C21_2 1.6(2) . . . . ?
C15_2 C16_2 C17_2 C18_2 0.0 . . . . ?
C21_2 C16_2 C17_2 C18_2 -178.0(2) . . . . ?
C16_2 C17_2 C18_2 C19_2 0.0 . . . . ?
C17_2 C18_2 C19_2 C20_2 0.0 . . . . ?
C18_2 C19_2 C20_2 C15_2 0.0 . . . . ?
C16_2 C15_2 C20_2 C19_2 0.0 . . . . ?
N3_1 C15_2 C20_2 C19_2 176.40(19) . . . . ?
B1_1 N3_1 C15_12 C16_12 132.5(3) . . . . ?
B2_1 N3_1 C15_12 C16_12 -57.3(4) . . . . ?
B1_1 N3_1 C15_12 C20_12 -48.0(4) . . . . ?
B2_1 N3_1 C15_12 C20_12 122.2(3) . . . . ?
C20_12 C15_12 C16_12 C17_12 0.0 . . . . ?
N3_1 C15_12 C16_12 C17_12 179.5(5) . . . . ?
C20_12 C15_12 C16_12 C21_12 175.9(6) . . . . ?
N3_1 C15_12 C16_12 C21_12 -4.6(6) . . . . ?
C15_12 C16_12 C17_12 C18_12 0.0 . . . . ?
C21_12 C16_12 C17_12 C18_12 -176.1(6) . . . . ?
C16_12 C17_12 C18_12 C19_12 0.0 . . . . ?
C17_12 C18_12 C19_12 C20_12 0.0 . . . . ?
C18_12 C19_12 C20_12 C15_12 0.0 . . . . ?
C16_12 C15_12 C20_12 C19_12 0.0 . . . . ?
N3_1 C15_12 C20_12 C19_12 -179.5(5) . . . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.049



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_AnRe212_ref_a_tw
_database_code_depnum_ccdc_archive 'CCDC 2124010'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_AnRe212_ref_a_tw    
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.26 Report
RESPONSE: Due to twinning and poor diffraction
;
_vrf_PLAT094_AnRe212_ref_a_tw    
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.21 Report
RESPONSE: Potential disorder in CF3 group, which was not modelled
;
_vrf_PLAT242_AnRe212_ref_a_tw    
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Si1 Check
RESPONSE: Potential disorder in CF3 group, which was not modelled
;
_vrf_PLAT340_AnRe212_ref_a_tw    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00611 Ang.
RESPONSE: Due to twinning and poor diffraction
;
_vrf_PLAT911_AnRe212_ref_a_tw    
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         51 Report
RESPONSE: reflections affected by beamstop
;

_audit_creation_method           'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        2(TMS)-Ph(CF3)
_chemical_name_common            p-CF3PhN[B(NMe2)C2(TMS)]2
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H34 B2 F3 N3 Si2'
_chemical_formula_sum            'C21 H34 B2 F3 N3 Si2'
_chemical_formula_weight         463.31

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_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'

_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.
;

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                   11.7482(5)
_cell_length_b                   21.4022(7)
_cell_length_c                   10.7780(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 91.715(4)
_cell_angle_gamma                90.0
_cell_volume                     2708.78(17)
_cell_formula_units_Z            4.00
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    13221
_cell_measurement_theta_min      3.7780
_cell_measurement_theta_max      77.0090
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             984.000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    1.469
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian

_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            5085
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.764
_diffrn_reflns_theta_max         70.044
_diffrn_reflns_theta_full        70.044
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5085
_reflns_number_gt                4455
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'


_refine_special_details          
;Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

Refined as a 2-component twin with BASF = 28%. Three reflections affected by the beamstop were omitted.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1150P)²+4.6935P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5085
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0898
_refine_ls_wR_factor_ref         0.2635
_refine_ls_wR_factor_gt          0.2577
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4962(4) 0.9221(2) 0.4092(4) 0.0396(10) Uani 1 1 d . . . . .
H1A H 0.575954 0.929331 0.398471 0.059 Uiso 1 1 calc R U . . .
H1B H 0.479570 0.925153 0.495623 0.059 Uiso 1 1 calc R U . . .
H1C H 0.452755 0.952754 0.363224 0.059 Uiso 1 1 calc R U . . .
C2 C 0.3458(4) 0.8464(2) 0.3759(4) 0.0377(9) Uani 1 1 d . . . . .
H2A H 0.332736 0.802526 0.363879 0.057 Uiso 1 1 calc R U . . .
H2B H 0.302587 0.869583 0.314455 0.057 Uiso 1 1 calc R U . . .
H2C H 0.322533 0.858303 0.457170 0.057 Uiso 1 1 calc R U . . .
C3 C 0.4108(4) 0.8517(2) 0.0677(4) 0.0402(10) Uani 1 1 d . . . . .
H3A H 0.489724 0.851411 0.093693 0.060 Uiso 1 1 calc R U . . .
H3B H 0.372784 0.885641 0.107278 0.060 Uiso 1 1 calc R U . . .
H3C H 0.404698 0.856727 -0.020718 0.060 Uiso 1 1 calc R U . . .
C4 C 0.2416(4) 0.7866(2) 0.0516(4) 0.0408(10) Uani 1 1 d . . . . .
H4A H 0.212205 0.746159 0.071964 0.061 Uiso 1 1 calc R U . . .
H4B H 0.241723 0.791324 -0.036974 0.061 Uiso 1 1 calc R U . . .
H4C H 0.194397 0.818355 0.086448 0.061 Uiso 1 1 calc R U . . .
C5 C 0.6757(4) 0.83410(19) 0.3220(4) 0.0368(9) Uani 1 1 d . . . . .
C6 C 0.7777(4) 0.8389(2) 0.3273(5) 0.0415(10) Uani 1 1 d . . . . .
C7 C 0.3483(4) 0.68455(19) 0.2031(4) 0.0336(9) Uani 1 1 d . . . . .
C8 C 0.3094(4) 0.6341(2) 0.2239(4) 0.0352(9) Uani 1 1 d . . . . .
C9 C 0.9769(6) 0.7528(3) 0.3105(10) 0.093(3) Uani 1 1 d . . . . .
H9A H 1.058496 0.749843 0.311631 0.140 Uiso 1 1 calc R U . . .
H9B H 0.946771 0.739428 0.231106 0.140 Uiso 1 1 calc R U . . .
H9C H 0.947471 0.726638 0.374344 0.140 Uiso 1 1 calc R U . . .
C10 C 0.9804(6) 0.8619(4) 0.4960(8) 0.087(2) Uani 1 1 d . . . . .
H10A H 1.061223 0.856567 0.507089 0.130 Uiso 1 1 calc R U . . .
H10B H 0.942074 0.837912 0.557346 0.130 Uiso 1 1 calc R U . . .
H10C H 0.961517 0.905273 0.504918 0.130 Uiso 1 1 calc R U . . .
C11 C 0.9948(6) 0.8872(4) 0.2212(8) 0.087(2) Uani 1 1 d . . . . .
H11A H 1.076335 0.886961 0.229500 0.130 Uiso 1 1 calc R U . . .
H11B H 0.967084 0.928880 0.233579 0.130 Uiso 1 1 calc R U . . .
H11C H 0.972041 0.873128 0.139556 0.130 Uiso 1 1 calc R U . . .
C12 C 0.3655(5) 0.5097(2) 0.3440(5) 0.0490(12) Uani 1 1 d . . . . .
H12A H 0.341996 0.466924 0.350454 0.073 Uiso 1 1 calc R U . . .
H12B H 0.377264 0.526909 0.425710 0.073 Uiso 1 1 calc R U . . .
H12C H 0.435257 0.511890 0.300031 0.073 Uiso 1 1 calc R U . . .
C13 C 0.1267(5) 0.5673(2) 0.3546(5) 0.0529(13) Uani 1 1 d . . . . .
H13A H 0.088731 0.528101 0.365912 0.079 Uiso 1 1 calc R U . . .
H13B H 0.075493 0.596178 0.313775 0.079 Uiso 1 1 calc R U . . .
H13C H 0.150549 0.583851 0.433992 0.079 Uiso 1 1 calc R U . . .
C14 C 0.2154(5) 0.5166(2) 0.1077(5) 0.0467(11) Uani 1 1 d . . . . .
H14A H 0.200860 0.473025 0.121733 0.070 Uiso 1 1 calc R U . . .
H14B H 0.277578 0.520852 0.052473 0.070 Uiso 1 1 calc R U . . .
H14C H 0.148603 0.535797 0.071270 0.070 Uiso 1 1 calc R U . . .
C15 C 0.5885(4) 0.70830(19) 0.2684(4) 0.0326(9) Uani 1 1 d . . . . .
C16 C 0.6365(4) 0.6927(2) 0.3838(4) 0.0368(9) Uani 1 1 d . . . . .
H16 H 0.622203 0.717820 0.451968 0.044 Uiso 1 1 calc R U . . .
C17 C 0.7044(4) 0.6408(2) 0.3993(4) 0.0382(10) Uani 1 1 d . . . . .
H17 H 0.736213 0.631456 0.477110 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7255(4) 0.6023(2) 0.2983(4) 0.0384(10) Uani 1 1 d . . . . .
C19 C 0.6804(4) 0.6180(2) 0.1827(4) 0.0407(10) Uani 1 1 d . . . . .
H19 H 0.695574 0.593024 0.114591 0.049 Uiso 1 1 calc R U . . .
C20 C 0.6129(4) 0.6706(2) 0.1670(4) 0.0371(9) Uani 1 1 d . . . . .
H20 H 0.583594 0.680867 0.088488 0.045 Uiso 1 1 calc R U . . .
C21 C 0.7915(4) 0.5437(2) 0.3145(5) 0.0476(11) Uani 1 1 d . . . . .
B1 B 0.5459(4) 0.8196(2) 0.3135(4) 0.0335(10) Uani 1 1 d . . . . .
B2 B 0.4073(4) 0.7486(2) 0.1832(4) 0.0333(10) Uani 1 1 d . . . . .
N1 N 0.4663(3) 0.85982(16) 0.3639(3) 0.0345(8) Uani 1 1 d . . . . .
N2 N 0.3582(3) 0.79279(16) 0.1026(3) 0.0337(8) Uani 1 1 d . . . . .
N3 N 0.5142(3) 0.76036(15) 0.2533(3) 0.0324(7) Uani 1 1 d . . . . .
F1 F 0.8548(3) 0.54128(15) 0.4182(3) 0.0576(8) Uani 1 1 d . . . . .
F2 F 0.8625(3) 0.53323(15) 0.2214(3) 0.0617(9) Uani 1 1 d . . . . .
F3 F 0.7233(3) 0.49293(14) 0.3168(4) 0.0753(11) Uani 1 1 d . . . . .
Si1 Si 0.93476(11) 0.83464(6) 0.33817(15) 0.0486(4) Uani 1 1 d . . . . .
Si2 Si 0.25283(10) 0.55537(5) 0.25837(11) 0.0369(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.458(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.454(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 N2 1.458(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 N2 1.467(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.203(7) . ?
C5 B1 1.556(7) . ?
C6 Si1 1.848(5) . ?
C7 C8 1.196(6) . ?
C7 B2 1.554(6) . ?
C8 Si2 1.854(4) . ?
C9 Si1 1.847(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 Si1 1.862(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 Si1 1.846(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 Si2 1.867(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 Si2 1.851(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 Si2 1.865(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.391(6) . ?
C15 C20 1.394(6) . ?
C15 N3 1.422(5) . ?
C16 C17 1.374(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.394(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(7) . ?
C18 C21 1.482(6) . ?
C19 C20 1.385(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 F1 1.325(6) . ?
C21 F2 1.342(6) . ?
C21 F3 1.351(6) . ?
B1 N1 1.393(6) . ?
B1 N3 1.468(6) . ?
B2 N2 1.397(6) . ?
B2 N3 1.468(6) . ?

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
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 B1 173.4(4) . . ?
C5 C6 Si1 172.2(4) . . ?
C8 C7 B2 175.3(4) . . ?
C7 C8 Si2 178.5(4) . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.3(4) . . ?
C16 C15 N3 121.4(4) . . ?
C20 C15 N3 120.2(4) . . ?
C17 C16 C15 121.4(4) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 C21 119.9(4) . . ?
C17 C18 C21 120.9(4) . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 120.3(4) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
F1 C21 F2 106.2(4) . . ?
F1 C21 F3 105.7(4) . . ?
F2 C21 F3 105.2(4) . . ?
F1 C21 C18 114.2(4) . . ?
F2 C21 C18 112.8(4) . . ?
F3 C21 C18 112.0(4) . . ?
N1 B1 N3 122.8(4) . . ?
N1 B1 C5 121.5(4) . . ?
N3 B1 C5 115.7(4) . . ?
N2 B2 N3 122.4(4) . . ?
N2 B2 C7 120.4(4) . . ?
N3 B2 C7 117.3(4) . . ?
B1 N1 C2 125.4(4) . . ?
B1 N1 C1 122.5(4) . . ?
C2 N1 C1 112.1(4) . . ?
B2 N2 C3 125.1(4) . . ?
B2 N2 C4 122.4(4) . . ?
C3 N2 C4 112.3(4) . . ?
C15 N3 B1 118.7(3) . . ?
C15 N3 B2 116.0(3) . . ?
B1 N3 B2 125.3(4) . . ?
C11 Si1 C9 111.0(4) . . ?
C11 Si1 C6 109.1(3) . . ?
C9 Si1 C6 108.0(3) . . ?
C11 Si1 C10 109.1(4) . . ?
C9 Si1 C10 111.9(4) . . ?
C6 Si1 C10 107.6(3) . . ?
C13 Si2 C8 106.5(2) . . ?
C13 Si2 C14 112.2(3) . . ?
C8 Si2 C14 107.9(2) . . ?
C13 Si2 C12 111.3(3) . . ?
C8 Si2 C12 108.8(2) . . ?
C14 Si2 C12 110.0(2) . . ?

_refine_diff_density_max         0.861
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.097



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_FaSc011_FaSc_a
_database_code_depnum_ccdc_archive 'CCDC 2124008'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_FaSc011_FaSc_a      
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.7 Ratio
RESPONSE: potential disorder in SiMe3 group, which was not modelled
;
_vrf_PLAT242_FaSc011_FaSc_a      
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Si1 Check
RESPONSE: potential disorder in SiMe3 group, which was not modelled
;
_vrf_PLAT911_FaSc011_FaSc_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          8 Report
RESPONSE: Reflections affected by beamstop
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        2(TMS)-Ph(CN)
_chemical_name_common            p-CNPhN[B(NMe2)C2(TMS)]2
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H34 B2 N4 Si2'
_chemical_formula_sum            'C21 H34 B2 N4 Si2'
_chemical_formula_weight         420.32

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2067(11)
_cell_length_b                   11.2717(11)
_cell_length_c                   12.9033(13)
_cell_angle_alpha                70.688(3)
_cell_angle_beta                 69.069(3)
_cell_angle_gamma                66.393(3)
_cell_volume                     1361.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8188
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.55


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_F_000             452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.117
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6803
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0320
1.00 0.00 0.00 0.0920
1.00 1.00 1.00 0.0780
-1.00 -1.00 -1.00 0.1080
0.00 -1.00 -1.00 0.1330
0.00 1.00 1.00 0.0860
-1.00 0.00 -1.00 0.0860
1.00 0.00 1.00 0.1010
1.00 -1.00 0.00 0.1000
-1.00 1.00 -1.00 0.0760
1.00 -1.00 1.00 0.0920
0.00 1.00 -1.00 0.0820
0.00 -1.00 1.00 0.0770
0.00 1.00 0.00 0.0820
0.00 -1.00 0.00 0.0750
-1.00 0.00 1.00 0.0490
-1.00 -1.00 1.00 0.0430
1.00 0.00 -1.00 0.1250
1.00 1.00 -1.00 0.0980
-1.00 1.00 1.00 0.0600
1.00 -1.00 -1.00 0.1300
-1.00 -1.00 0.00 0.0180
1.00 1.00 0.00 0.0580

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            22697
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.293
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5348
_reflns_number_gt                4491
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+0.6297P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5348
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.78610(5) 0.67133(5) 0.83503(4) 0.02778(13) Uani 1 1 d . . . . .
B1 B 0.70122(16) 0.30729(16) 0.83143(14) 0.0155(3) Uani 1 1 d . . . . .
N1 N 0.74342(13) 0.17767(12) 0.89425(11) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.84281(17) 0.13179(16) 0.95965(14) 0.0237(4) Uani 1 1 d . . . . .
H1A H 0.918803 0.057459 0.932386 0.036 Uiso 1 1 calc R U . . .
H1B H 0.800842 0.102640 1.040321 0.036 Uiso 1 1 calc R U . . .
H1C H 0.875330 0.204533 0.950041 0.036 Uiso 1 1 calc R U . . .
N2 N 0.77721(12) 0.19219(12) 0.62074(10) 0.0172(3) Uani 1 1 d . . . . .
Si2 Si 0.26767(4) 0.24150(5) 0.62452(4) 0.02439(13) Uani 1 1 d . . . . .
B2 B 0.64577(17) 0.26075(16) 0.67418(14) 0.0158(3) Uani 1 1 d . . . . .
C2 C 0.69938(17) 0.07017(15) 0.89812(14) 0.0245(4) Uani 1 1 d . . . . .
H2A H 0.676133 0.021540 0.977011 0.037 Uiso 1 1 calc R U . . .
H2B H 0.772370 0.009597 0.852199 0.037 Uiso 1 1 calc R U . . .
H2C H 0.620112 0.107298 0.867752 0.037 Uiso 1 1 calc R U . . .
N3 N 0.61937(12) 0.34399(12) 0.75134(10) 0.0152(3) Uani 1 1 d . . . . .
C3 C 0.80861(16) 0.08569(16) 0.56490(14) 0.0241(4) Uani 1 1 d . . . . .
H3A H 0.859984 0.107072 0.485773 0.036 Uiso 1 1 calc R U . . .
H3B H 0.724593 0.076384 0.566642 0.036 Uiso 1 1 calc R U . . .
H3C H 0.862296 0.002218 0.604848 0.036 Uiso 1 1 calc R U . . .
C4 C 0.89862(15) 0.21190(16) 0.62037(14) 0.0219(3) Uani 1 1 d . . . . .
H4A H 0.960386 0.214438 0.544023 0.033 Uiso 1 1 calc R U . . .
H4B H 0.943022 0.138584 0.674809 0.033 Uiso 1 1 calc R U . . .
H4C H 0.873842 0.295888 0.642026 0.033 Uiso 1 1 calc R U . . .
N4 N 0.06805(16) 0.89873(15) 0.77036(13) 0.0358(4) Uani 1 1 d . . . . .
C5 C 0.73958(15) 0.41974(15) 0.84273(12) 0.0183(3) Uani 1 1 d . . . . .
C6 C 0.76195(16) 0.51462(15) 0.84545(13) 0.0216(3) Uani 1 1 d . . . . .
C7 C 0.52381(15) 0.24745(15) 0.65381(13) 0.0188(3) Uani 1 1 d . . . . .
C8 C 0.42518(16) 0.24151(16) 0.63978(14) 0.0220(3) Uani 1 1 d . . . . .
C9 C 0.9286(3) 0.6891(2) 0.7088(2) 0.0573(7) Uani 1 1 d . . . . .
H9A H 0.942741 0.773339 0.697381 0.086 Uiso 1 1 calc R U . . .
H9B H 0.908099 0.687754 0.641508 0.086 Uiso 1 1 calc R U . . .
H9C H 1.010545 0.615457 0.720588 0.086 Uiso 1 1 calc R U . . .
C12 C 0.1461(2) 0.2344(2) 0.76724(17) 0.0429(5) Uani 1 1 d . . . . .
H12A H 0.060141 0.237412 0.761279 0.064 Uiso 1 1 calc R U . . .
H12B H 0.131760 0.310228 0.796568 0.064 Uiso 1 1 calc R U . . .
H12C H 0.182353 0.151712 0.819174 0.064 Uiso 1 1 calc R U . . .
C11 C 0.6257(3) 0.8056(2) 0.8161(2) 0.0584(7) Uani 1 1 d . . . . .
H11A H 0.636395 0.892032 0.802765 0.088 Uiso 1 1 calc R U . . .
H11B H 0.552933 0.794090 0.884831 0.088 Uiso 1 1 calc R U . . .
H11C H 0.603524 0.801335 0.750829 0.088 Uiso 1 1 calc R U . . .
C10 C 0.8248(3) 0.6675(2) 0.96451(18) 0.0464(5) Uani 1 1 d . . . . .
H10A H 0.850996 0.745332 0.952051 0.070 Uiso 1 1 calc R U . . .
H10B H 0.899081 0.586588 0.980999 0.070 Uiso 1 1 calc R U . . .
H10C H 0.744792 0.668644 1.028927 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3045(2) 0.0950(2) 0.5686(2) 0.0468(6) Uani 1 1 d . . . . .
H13A H 0.220736 0.092684 0.562608 0.070 Uiso 1 1 calc R U . . .
H13B H 0.343720 0.013805 0.620423 0.070 Uiso 1 1 calc R U . . .
H13C H 0.368462 0.101076 0.493310 0.070 Uiso 1 1 calc R U . . .
C14 C 0.2011(2) 0.3980(2) 0.52428(18) 0.0429(5) Uani 1 1 d . . . . .
H14A H 0.111522 0.405260 0.522794 0.064 Uiso 1 1 calc R U . . .
H14B H 0.262164 0.396994 0.447847 0.064 Uiso 1 1 calc R U . . .
H14C H 0.194412 0.473949 0.549448 0.064 Uiso 1 1 calc R U . . .
C15 C 0.50768(14) 0.46219(14) 0.75328(12) 0.0159(3) Uani 1 1 d . . . . .
C16 C 0.43146(16) 0.50193(15) 0.85561(13) 0.0204(3) Uani 1 1 d . . . . .
H16 H 0.456301 0.450289 0.924071 0.024 Uiso 1 1 calc R U . . .
C17 C 0.32052(16) 0.61530(16) 0.85847(13) 0.0238(4) Uani 1 1 d . . . . .
H17 H 0.269921 0.641277 0.928637 0.029 Uiso 1 1 calc R U . . .
C18 C 0.28255(16) 0.69161(15) 0.75907(13) 0.0212(3) Uani 1 1 d . . . . .
C19 C 0.35888(16) 0.65448(15) 0.65541(13) 0.0225(3) Uani 1 1 d . . . . .
H19 H 0.334018 0.706634 0.587063 0.027 Uiso 1 1 calc R U . . .
C20 C 0.47079(15) 0.54131(15) 0.65311(13) 0.0196(3) Uani 1 1 d . . . . .
H20 H 0.523260 0.517006 0.582587 0.024 Uiso 1 1 calc R U . . .
C21 C 0.16383(17) 0.80776(16) 0.76436(14) 0.0267(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C6 1.8469(16) . ?
Si1 C9 1.851(2) . ?
Si1 C10 1.854(2) . ?
Si1 C11 1.863(2) . ?
B1 N1 1.397(2) . ?
B1 N3 1.473(2) . ?
B1 C5 1.554(2) . ?
N1 C2 1.461(2) . ?
N1 C1 1.4634(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N2 B2 1.399(2) . ?
N2 C3 1.4617(18) . ?
N2 C4 1.4620(19) . ?
Si2 C8 1.8448(16) . ?
Si2 C13 1.8570(19) . ?
Si2 C12 1.858(2) . ?
Si2 C14 1.862(2) . ?
B2 N3 1.4644(19) . ?
B2 C7 1.551(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N3 C15 1.4165(18) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N4 C21 1.149(2) . ?
C5 C6 1.206(2) . ?
C7 C8 1.212(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.397(2) . ?
C15 C20 1.400(2) . ?
C16 C17 1.381(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(2) . ?
C18 C21 1.445(2) . ?
C19 C20 1.385(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Si1 C9 106.33(9) . . ?
C6 Si1 C10 111.19(8) . . ?
C9 Si1 C10 110.39(12) . . ?
C6 Si1 C11 106.30(9) . . ?
C9 Si1 C11 111.63(13) . . ?
C10 Si1 C11 110.84(11) . . ?
N1 B1 N3 122.00(13) . . ?
N1 B1 C5 121.14(13) . . ?
N3 B1 C5 116.86(13) . . ?
B1 N1 C2 124.38(13) . . ?
B1 N1 C1 123.73(13) . . ?
C2 N1 C1 111.81(12) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
B2 N2 C3 123.14(13) . . ?
B2 N2 C4 124.50(12) . . ?
C3 N2 C4 112.25(12) . . ?
C8 Si2 C13 108.99(8) . . ?
C8 Si2 C12 107.64(8) . . ?
C13 Si2 C12 110.97(11) . . ?
C8 Si2 C14 108.31(8) . . ?
C13 Si2 C14 110.57(11) . . ?
C12 Si2 C14 110.27(10) . . ?
N2 B2 N3 121.61(14) . . ?
N2 B2 C7 119.90(13) . . ?
N3 B2 C7 118.48(13) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C15 N3 B2 119.32(12) . . ?
C15 N3 B1 117.97(11) . . ?
B2 N3 B1 122.67(12) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 B1 174.21(16) . . ?
C5 C6 Si1 172.89(14) . . ?
C8 C7 B2 177.34(15) . . ?
C7 C8 Si2 175.92(14) . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.57(13) . . ?
C16 C15 N3 120.55(13) . . ?
C20 C15 N3 120.87(13) . . ?
C17 C16 C15 120.83(14) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.26(14) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.74(14) . . ?
C17 C18 C21 119.41(14) . . ?
C19 C18 C21 120.85(14) . . ?
C20 C19 C18 119.64(14) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C15 120.93(14) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
N4 C21 C18 178.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 B1 N1 C2 -7.5(2) . . . . ?
C5 B1 N1 C2 172.84(14) . . . . ?
N3 B1 N1 C1 169.26(13) . . . . ?
C5 B1 N1 C1 -10.4(2) . . . . ?
C3 N2 B2 N3 165.47(14) . . . . ?
C4 N2 B2 N3 -10.4(2) . . . . ?
C3 N2 B2 C7 -13.4(2) . . . . ?
C4 N2 B2 C7 170.73(14) . . . . ?
N2 B2 N3 C15 144.46(14) . . . . ?
C7 B2 N3 C15 -36.6(2) . . . . ?
N2 B2 N3 B1 -38.2(2) . . . . ?
C7 B2 N3 B1 140.74(15) . . . . ?
N1 B1 N3 C15 135.36(14) . . . . ?
C5 B1 N3 C15 -44.94(19) . . . . ?
N1 B1 N3 B2 -42.0(2) . . . . ?
C5 B1 N3 B2 137.67(14) . . . . ?
B2 N3 C15 C16 142.45(15) . . . . ?
B1 N3 C15 C16 -35.0(2) . . . . ?
B2 N3 C15 C20 -37.2(2) . . . . ?
B1 N3 C15 C20 145.30(15) . . . . ?
C20 C15 C16 C17 1.3(2) . . . . ?
N3 C15 C16 C17 -178.41(14) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C16 C17 C18 C19 -1.2(3) . . . . ?
C16 C17 C18 C21 178.20(16) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C21 C18 C19 C20 -178.81(16) . . . . ?
C18 C19 C20 C15 1.0(2) . . . . ?
C16 C15 C20 C19 -1.9(2) . . . . ?
N3 C15 C20 C19 177.78(14) . . . . ?

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.044



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_FaSc061_a
_database_code_depnum_ccdc_archive 'CCDC 2124009'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2n (K.Radacki 2005-21)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        2(H)-oTol
_chemical_name_common            o-TolN[B(NMe2)C2H]2
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H21 B2 N3'
_chemical_formula_sum            'C15 H21 B2 N3'
_chemical_formula_weight         264.97

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1998(11)
_cell_length_b                   16.7464(19)
_cell_length_c                   11.1726(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.512(4)
_cell_angle_gamma                90
_cell_volume                     1632.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2868
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.19


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5973
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 -1.00 0.0820
1.00 -1.00 1.00 0.0550
0.00 1.00 -1.00 0.1210
0.00 -1.00 1.00 0.0630
-1.00 0.00 -1.00 0.0740
1.00 1.00 0.00 0.1210
-1.00 -1.00 0.00 0.0720
-1.00 -1.00 -1.00 0.0720
1.00 1.00 1.00 0.0900
0.00 0.00 -1.00 0.1440
0.00 0.00 1.00 0.1050
0.00 -1.00 -1.00 0.1660
0.00 1.00 1.00 0.1170
1.00 1.00 -1.00 0.1720
-1.00 -1.00 1.00 0.1030
1.00 0.00 -1.00 0.1910
-1.00 0.00 1.00 0.1050
1.00 -1.00 -1.00 0.2060
-1.00 1.00 1.00 0.1390
0.00 -1.00 0.00 0.0850
0.00 1.00 0.00 0.1630
1.00 -1.00 0.00 0.1240
-1.00 1.00 0.00 0.1040
1.00 0.00 0.00 0.1160
-1.00 0.00 0.00 0.0660

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            16358
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.275
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3223
_reflns_number_gt                1922
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BIS 6.2.14 / APEX3 ver. 2018.1 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
An extinction coefficient of 0.017 was applied.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+0.7226P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0171(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3223
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1403
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
B1_1 B 0.4541(3) 0.21289(15) 0.4927(2) 0.0304(6) Uani 1 1 d . . . . .
C1_1 C 0.2002(3) 0.24859(14) 0.5172(2) 0.0407(6) Uani 1 1 d . . . . .
H1A_1 H 0.106487 0.256141 0.445728 0.061 Uiso 1 1 calc R U . . .
H1B_1 H 0.198815 0.284497 0.586113 0.061 Uiso 1 1 calc R U . . .
H1C_1 H 0.205929 0.193133 0.546351 0.061 Uiso 1 1 calc R U . . .
N1_1 N 0.3337(2) 0.26651(10) 0.47768(17) 0.0323(5) Uani 1 1 d . . . . .
B2_1 B 0.6748(3) 0.31084(15) 0.5006(3) 0.0319(6) Uani 1 1 d . . . . .
C2_1 C 0.3254(3) 0.34665(13) 0.4251(2) 0.0374(6) Uani 1 1 d . . . . .
H2A_1 H 0.223818 0.355105 0.363270 0.056 Uiso 1 1 calc R U . . .
H2B_1 H 0.403966 0.352655 0.383582 0.056 Uiso 1 1 calc R U . . .
H2C_1 H 0.342825 0.386072 0.493013 0.056 Uiso 1 1 calc R U . . .
N2_1 N 0.6699(2) 0.35718(10) 0.60363(18) 0.0336(5) Uani 1 1 d . . . . .
N3_1 N 0.5982(2) 0.23371(10) 0.47213(17) 0.0298(5) Uani 1 1 d . . . . .
C3_1 C 0.6140(3) 0.32948(14) 0.7054(2) 0.0392(6) Uani 1 1 d . . . . .
H3A_1 H 0.680292 0.350417 0.786191 0.059 Uiso 1 1 calc R U . . .
H3B_1 H 0.615453 0.270981 0.707778 0.059 Uiso 1 1 calc R U . . .
H3C_1 H 0.508983 0.348497 0.690251 0.059 Uiso 1 1 calc R U . . .
C5_1 C 0.4339(3) 0.12613(14) 0.5325(2) 0.0360(6) Uani 1 1 d . . . . .
C4_1 C 0.7099(3) 0.44210(13) 0.6163(3) 0.0448(7) Uani 1 1 d . . . . .
H4A_1 H 0.787606 0.451533 0.698372 0.067 Uiso 1 1 calc R U . . .
H4B_1 H 0.618220 0.473715 0.610284 0.067 Uiso 1 1 calc R U . . .
H4C_1 H 0.750709 0.457874 0.548738 0.067 Uiso 1 1 calc R U . . .
C6_1 C 0.4171(3) 0.05964(15) 0.5626(2) 0.0469(7) Uani 1 1 d . . . . .
H6_1 H 0.403651 0.006439 0.586621 0.056 Uiso 1 1 calc R U . . .
C7_1 C 0.7624(3) 0.34235(13) 0.4125(2) 0.0337(6) Uani 1 1 d . . . . .
C8_1 C 0.8263(3) 0.36461(14) 0.3414(2) 0.0425(6) Uani 1 1 d . . . . .
H8_1 H 0.877455 0.382394 0.284556 0.051 Uiso 1 1 calc R U . . .
C1_2 C 0.6635(3) 0.17455(12) 0.4102(2) 0.0288(5) Uani 1 1 d . . . . .
C2_2 C 0.5772(3) 0.14685(12) 0.2912(2) 0.0309(5) Uani 1 1 d . . . . .
H2_2 H 0.475897 0.166122 0.253081 0.037 Uiso 1 1 calc R U . . .
C3_2 C 0.6381(3) 0.09125(13) 0.2276(2) 0.0366(6) Uani 1 1 d . . . . .
H3_2 H 0.578779 0.072808 0.146364 0.044 Uiso 1 1 calc R U . . .
C4_2 C 0.7851(3) 0.06308(13) 0.2834(2) 0.0384(6) Uani 1 1 d . . . . .
H4_2 H 0.828149 0.025793 0.240133 0.046 Uiso 1 1 calc R U . . .
C5_2 C 0.8693(3) 0.08929(13) 0.4024(2) 0.0357(6) Uani 1 1 d . . . . .
H5_2 H 0.970289 0.069419 0.440089 0.043 Uiso 1 1 calc R U . . .
C6_2 C 0.8102(3) 0.14415(13) 0.4686(2) 0.0317(6) Uani 1 1 d . . . . .
C7_2 C 0.9008(3) 0.16826(15) 0.6008(2) 0.0414(6) Uani 1 1 d . . . . .
H7A_2 H 0.987015 0.131440 0.634049 0.062 Uiso 1 1 calc R U . . .
H7B_2 H 0.834648 0.166411 0.654343 0.062 Uiso 1 1 calc R U . . .
H7C_2 H 0.939808 0.222662 0.600189 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 N1_1 1.394(3) . ?
B1_1 N3_1 1.457(3) . ?
B1_1 C5_1 1.548(3) . ?
C1_1 N1_1 1.462(3) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
N1_1 C2_1 1.457(3) . ?
B2_1 N2_1 1.401(3) . ?
B2_1 N3_1 1.457(3) . ?
B2_1 C7_1 1.549(4) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
N2_1 C3_1 1.463(3) . ?
N2_1 C4_1 1.465(3) . ?
N3_1 C1_2 1.444(3) . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C5_1 C6_1 1.187(3) . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.189(3) . ?
C8_1 H8_1 0.9500 . ?
C1_2 C2_2 1.393(3) . ?
C1_2 C6_2 1.396(3) . ?
C2_2 C3_2 1.392(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.380(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.380(3) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.394(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.502(3) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 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
N1_1 B1_1 N3_1 123.7(2) . . ?
N1_1 B1_1 C5_1 118.4(2) . . ?
N3_1 B1_1 C5_1 117.9(2) . . ?
N1_1 C1_1 H1A_1 109.5 . . ?
N1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
N1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
B1_1 N1_1 C2_1 125.4(2) . . ?
B1_1 N1_1 C1_1 122.90(19) . . ?
C2_1 N1_1 C1_1 111.68(19) . . ?
N2_1 B2_1 N3_1 122.0(2) . . ?
N2_1 B2_1 C7_1 119.5(2) . . ?
N3_1 B2_1 C7_1 118.5(2) . . ?
N1_1 C2_1 H2A_1 109.5 . . ?
N1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
N1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
B2_1 N2_1 C3_1 125.00(19) . . ?
B2_1 N2_1 C4_1 123.0(2) . . ?
C3_1 N2_1 C4_1 111.85(19) . . ?
C1_2 N3_1 B2_1 117.81(19) . . ?
C1_2 N3_1 B1_1 116.67(18) . . ?
B2_1 N3_1 B1_1 125.4(2) . . ?
N2_1 C3_1 H3A_1 109.5 . . ?
N2_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
N2_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C6_1 C5_1 B1_1 179.4(3) . . ?
N2_1 C4_1 H4A_1 109.5 . . ?
N2_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
N2_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C5_1 C6_1 H6_1 180.0 . . ?
C8_1 C7_1 B2_1 177.5(3) . . ?
C7_1 C8_1 H8_1 180.0 . . ?
C2_2 C1_2 C6_2 119.9(2) . . ?
C2_2 C1_2 N3_1 119.2(2) . . ?
C6_2 C1_2 N3_1 120.9(2) . . ?
C3_2 C2_2 C1_2 120.7(2) . . ?
C3_2 C2_2 H2_2 119.7 . . ?
C1_2 C2_2 H2_2 119.7 . . ?
C4_2 C3_2 C2_2 119.6(2) . . ?
C4_2 C3_2 H3_2 120.2 . . ?
C2_2 C3_2 H3_2 120.2 . . ?
C5_2 C4_2 C3_2 119.8(2) . . ?
C5_2 C4_2 H4_2 120.1 . . ?
C3_2 C4_2 H4_2 120.1 . . ?
C4_2 C5_2 C6_2 121.8(2) . . ?
C4_2 C5_2 H5_2 119.1 . . ?
C6_2 C5_2 H5_2 119.1 . . ?
C5_2 C6_2 C1_2 118.3(2) . . ?
C5_2 C6_2 C7_2 120.7(2) . . ?
C1_2 C6_2 C7_2 121.0(2) . . ?
C6_2 C7_2 H7A_2 109.5 . . ?
C6_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C6_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?

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
N3_1 B1_1 N1_1 C2_1 8.1(4) . . . . ?
C5_1 B1_1 N1_1 C2_1 -171.5(2) . . . . ?
N3_1 B1_1 N1_1 C1_1 -170.2(2) . . . . ?
C5_1 B1_1 N1_1 C1_1 10.2(3) . . . . ?
N3_1 B2_1 N2_1 C3_1 11.4(4) . . . . ?
C7_1 B2_1 N2_1 C3_1 -169.3(2) . . . . ?
N3_1 B2_1 N2_1 C4_1 -163.7(2) . . . . ?
C7_1 B2_1 N2_1 C4_1 15.6(3) . . . . ?
N2_1 B2_1 N3_1 C1_2 -150.6(2) . . . . ?
C7_1 B2_1 N3_1 C1_2 30.1(3) . . . . ?
N2_1 B2_1 N3_1 B1_1 34.2(3) . . . . ?
C7_1 B2_1 N3_1 B1_1 -145.1(2) . . . . ?
N1_1 B1_1 N3_1 C1_2 -140.1(2) . . . . ?
C5_1 B1_1 N3_1 C1_2 39.5(3) . . . . ?
N1_1 B1_1 N3_1 B2_1 35.1(3) . . . . ?
C5_1 B1_1 N3_1 B2_1 -145.3(2) . . . . ?
B2_1 N3_1 C1_2 C2_2 -118.2(2) . . . . ?
B1_1 N3_1 C1_2 C2_2 57.5(3) . . . . ?
B2_1 N3_1 C1_2 C6_2 62.8(3) . . . . ?
B1_1 N3_1 C1_2 C6_2 -121.6(2) . . . . ?
C6_2 C1_2 C2_2 C3_2 -2.5(3) . . . . ?
N3_1 C1_2 C2_2 C3_2 178.5(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.3(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.0(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.2(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 -1.9(3) . . . . ?
C4_2 C5_2 C6_2 C7_2 176.6(2) . . . . ?
C2_2 C1_2 C6_2 C5_2 3.2(3) . . . . ?
N3_1 C1_2 C6_2 C5_2 -177.74(19) . . . . ?
C2_2 C1_2 C6_2 C7_2 -175.3(2) . . . . ?
N3_1 C1_2 C6_2 C7_2 3.7(3) . . . . ?

_refine_diff_density_max         0.184
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.044



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_FaSc052_FaSc_a
_database_code_depnum_ccdc_archive 'CCDC 2124006'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_FaSc052_FaSc_a      
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: Crystals poorly diffracting
;
_vrf_PLAT026_FaSc052_FaSc_a      
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        48% Check
RESPONSE: Crystals poorly diffracting
;
_vrf_PLAT340_FaSc052_FaSc_a      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00416 Ang.
RESPONSE: Crystals poorly diffracting
;
_vrf_PLAT911_FaSc052_FaSc_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         18 Report
RESPONSE: reflections affected by beamstop
;


_audit_creation_method           'CIF-fill 1.2n (K.Radacki 2005-21)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        4(H)
_chemical_name_common            '[B(NMe2)C2HBMes2]2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H60 B4 N2'
_chemical_formula_sum            'C44 H60 B4 N2'
_chemical_formula_weight         660.18

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.7580(11)
_cell_length_b                   18.7438(13)
_cell_length_c                   14.9750(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.863(4)
_cell_angle_gamma                90
_cell_volume                     4103.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    4330
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      26.77


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    0.059
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4968
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 0.00 0.0960
-1.00 1.00 0.00 0.0330
-1.00 0.00 0.00 0.0410
-1.00 1.00 1.00 0.0370
0.00 -1.00 -1.00 0.1090
-1.00 0.00 1.00 0.0320
1.00 0.00 -1.00 0.1210
-1.00 -1.00 0.00 0.0340
1.00 1.00 0.00 0.0770
-1.00 -1.00 1.00 0.0400
1.00 1.00 -1.00 0.1070
0.00 0.00 -1.00 0.1140
0.00 1.00 -1.00 0.0990
0.00 -1.00 0.00 0.0430
0.00 1.00 0.00 0.0390
-1.00 1.00 -1.00 0.0690
1.00 -1.00 1.00 0.0900
-1.00 -1.00 -1.00 0.0790
1.00 1.00 1.00 0.1100

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            37634
_diffrn_reflns_av_unetI/netI     0.1326
_diffrn_reflns_av_R_equivalents  0.1372
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.117
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8060
_reflns_number_gt                3886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BIS 6.2.14 / APEX3 ver. 2018.1 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0740P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0091(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8060
_refine_ls_number_parameters     468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1708
_refine_ls_wR_factor_gt          0.1389
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.30384(14) 0.18471(12) 0.83242(14) 0.0301(6) Uani 1 1 d . . . . .
C1 C 0.3467(2) 0.19571(17) 0.92507(17) 0.0409(8) Uani 1 1 d . . . . .
H1A H 0.302065 0.216517 0.960365 0.061 Uiso 1 1 calc R U . . .
H1B H 0.398826 0.228170 0.925612 0.061 Uiso 1 1 calc R U . . .
H1C H 0.367980 0.149844 0.951491 0.061 Uiso 1 1 calc R U . . .
B1 B 0.3325(2) 0.21373(17) 0.7554(2) 0.0275(8) Uani 1 1 d . . . . .
N2 N 0.30920(15) 0.14612(12) 0.59484(14) 0.0329(6) Uani 1 1 d . . . . .
C3 C 0.3893(2) 0.10279(16) 0.6230(2) 0.0449(8) Uani 1 1 d . . . . .
H3A H 0.418650 0.118822 0.682313 0.067 Uiso 1 1 calc R U . . .
H3B H 0.432505 0.107518 0.579121 0.067 Uiso 1 1 calc R U . . .
H3C H 0.371091 0.052721 0.626712 0.067 Uiso 1 1 calc R U . . .
B3 B 0.5302(2) 0.34875(16) 0.7017(2) 0.0271(7) Uani 1 1 d . . . . .
C4 C 0.2665(2) 0.12654(17) 0.50418(18) 0.0478(9) Uani 1 1 d . . . . .
H4A H 0.211070 0.155113 0.487854 0.072 Uiso 1 1 calc R U . . .
H4B H 0.250332 0.075802 0.502978 0.072 Uiso 1 1 calc R U . . .
H4C H 0.309402 0.135596 0.461004 0.072 Uiso 1 1 calc R U . . .
B4 B 0.0569(2) 0.3265(2) 0.6178(2) 0.0353(9) Uani 1 1 d . . . . .
C5 C 0.41865(17) 0.26371(15) 0.76398(18) 0.0298(7) Uani 1 1 d . . . . .
H5 H 0.457579 0.264622 0.820012 0.036 Uiso 1 1 calc R U . . .
C6 C 0.44077(18) 0.30514(15) 0.69737(18) 0.0320(7) Uani 1 1 d . . . . .
H6 H 0.398508 0.307929 0.643608 0.038 Uiso 1 1 calc R U . . .
C7 C 0.19265(18) 0.24440(15) 0.61148(18) 0.0309(7) Uani 1 1 d . . . . .
H7 H 0.183860 0.252318 0.548222 0.037 Uiso 1 1 calc R U . . .
C8 C 0.13227(18) 0.27412(16) 0.65828(18) 0.0370(8) Uani 1 1 d . . . . .
H8 H 0.135679 0.262404 0.720375 0.044 Uiso 1 1 calc R U . . .
C2 C 0.22272(19) 0.14033(17) 0.83012(19) 0.0450(8) Uani 1 1 d . . . . .
H2A H 0.195070 0.133279 0.767429 0.068 Uiso 1 1 calc R U . . .
H2B H 0.178594 0.163820 0.863699 0.068 Uiso 1 1 calc R U . . .
H2C H 0.239824 0.093972 0.857671 0.068 Uiso 1 1 calc R U . . .
B2 B 0.2767(2) 0.19773(18) 0.6502(2) 0.0304(8) Uani 1 1 d . . . . .
C1_2 C 0.58389(17) 0.36568(14) 0.79794(17) 0.0274(7) Uani 1 1 d . . . . .
C2_2 C 0.66900(18) 0.33315(16) 0.82577(18) 0.0343(7) Uani 1 1 d . . . . .
C3_2 C 0.7155(2) 0.34725(18) 0.9109(2) 0.0442(9) Uani 1 1 d . . . . .
H3_2 H 0.772939 0.324883 0.928577 0.053 Uiso 1 1 calc R U . . .
C4_2 C 0.6814(2) 0.39248(17) 0.97047(19) 0.0410(8) Uani 1 1 d . . . . .
C5_2 C 0.5970(2) 0.42253(15) 0.94421(17) 0.0362(7) Uani 1 1 d . . . . .
H5_2 H 0.571825 0.453238 0.984927 0.043 Uiso 1 1 calc R U . . .
C6_2 C 0.54710(18) 0.40953(15) 0.86017(17) 0.0296(7) Uani 1 1 d . . . . .
C7_2 C 0.7090(2) 0.27954(17) 0.7665(2) 0.0465(9) Uani 1 1 d . . . . .
H7A_2 H 0.770869 0.266600 0.794090 0.070 Uiso 1 1 calc R U . . .
H7B_2 H 0.711481 0.300519 0.706983 0.070 Uiso 1 1 calc R U . . .
H7C_2 H 0.670459 0.236752 0.760157 0.070 Uiso 1 1 calc R U . . .
C8_2 C 0.7332(2) 0.4065(2) 1.06290(19) 0.0637(11) Uani 1 1 d . . . . .
H8A_2 H 0.697890 0.439129 1.095899 0.096 Uiso 1 1 calc R U . . .
H8B_2 H 0.792552 0.428087 1.056803 0.096 Uiso 1 1 calc R U . . .
H8C_2 H 0.742848 0.361429 1.095979 0.096 Uiso 1 1 calc R U . . .
C9_2 C 0.45518(18) 0.44479(16) 0.83741(18) 0.0386(8) Uani 1 1 d . . . . .
H9A_2 H 0.416773 0.433281 0.883894 0.058 Uiso 1 1 calc R U . . .
H9B_2 H 0.425671 0.427443 0.778831 0.058 Uiso 1 1 calc R U . . .
H9C_2 H 0.463273 0.496604 0.834687 0.058 Uiso 1 1 calc R U . . .
C1_3 C 0.56802(17) 0.37106(15) 0.61213(17) 0.0286(7) Uani 1 1 d . . . . .
C2_3 C 0.57722(18) 0.31996(16) 0.54406(18) 0.0339(7) Uani 1 1 d . . . . .
C3_3 C 0.61217(19) 0.34051(18) 0.46612(19) 0.0397(8) Uani 1 1 d . . . . .
H3_3 H 0.619243 0.305311 0.421960 0.048 Uiso 1 1 calc R U . . .
C4_3 C 0.6370(2) 0.41000(19) 0.45044(18) 0.0412(8) Uani 1 1 d . . . . .
C5_3 C 0.62625(19) 0.45997(18) 0.51581(18) 0.0403(8) Uani 1 1 d . . . . .
H5_3 H 0.641530 0.508297 0.505938 0.048 Uiso 1 1 calc R U . . .
C6_3 C 0.59368(18) 0.44176(15) 0.59591(18) 0.0320(7) Uani 1 1 d . . . . .
C7_3 C 0.5544(2) 0.24247(16) 0.5547(2) 0.0480(9) Uani 1 1 d . . . . .
H7A_3 H 0.557074 0.217446 0.497698 0.072 Uiso 1 1 calc R U . . .
H7B_3 H 0.492748 0.238284 0.571467 0.072 Uiso 1 1 calc R U . . .
H7C_3 H 0.598695 0.221196 0.602039 0.072 Uiso 1 1 calc R U . . .
C8_3 C 0.6774(2) 0.4299(2) 0.3665(2) 0.0611(10) Uani 1 1 d . . . . .
H8A_3 H 0.676267 0.481913 0.359441 0.092 Uiso 1 1 calc R U . . .
H8B_3 H 0.641463 0.407849 0.313858 0.092 Uiso 1 1 calc R U . . .
H8C_3 H 0.740728 0.412969 0.371835 0.092 Uiso 1 1 calc R U . . .
C9_3 C 0.5847(2) 0.50030(16) 0.66328(19) 0.0429(8) Uani 1 1 d . . . . .
H9A_3 H 0.600192 0.546212 0.637934 0.064 Uiso 1 1 calc R U . . .
H9B_3 H 0.626493 0.490896 0.718729 0.064 Uiso 1 1 calc R U . . .
H9C_3 H 0.521686 0.501822 0.676945 0.064 Uiso 1 1 calc R U . . .
C1_4 C 0.0084(2) 0.37537(16) 0.68264(17) 0.0368(7) Uani 1 1 d . . . . .
C2_4 C 0.0595(2) 0.41025(17) 0.75618(18) 0.0432(8) Uani 1 1 d . . . . .
C3_4 C 0.0149(2) 0.44973(17) 0.81662(19) 0.0497(9) Uani 1 1 d . . . . .
H3_4 H 0.050431 0.472891 0.865945 0.060 Uiso 1 1 calc R U . . .
C4_4 C -0.0791(3) 0.45592(18) 0.8065(2) 0.0503(9) Uani 1 1 d . . . . .
C5_4 C -0.1289(2) 0.42369(18) 0.7336(2) 0.0501(9) Uani 1 1 d . . . . .
H5_4 H -0.193620 0.428378 0.725437 0.060 Uiso 1 1 calc R U . . .
C6_4 C -0.0882(2) 0.38434(17) 0.67103(19) 0.0406(8) Uani 1 1 d . . . . .
C7_4 C 0.1631(2) 0.4101(2) 0.7713(2) 0.0646(11) Uani 1 1 d . . . . .
H7A_4 H 0.185233 0.454865 0.800183 0.097 Uiso 1 1 calc R U . . .
H7B_4 H 0.186130 0.405307 0.713287 0.097 Uiso 1 1 calc R U . . .
H7C_4 H 0.184848 0.369877 0.810337 0.097 Uiso 1 1 calc R U . . .
C8_4 C -0.1243(3) 0.49912(19) 0.8734(2) 0.0726(12) Uani 1 1 d . . . . .
H8A_4 H -0.190487 0.490884 0.863200 0.109 Uiso 1 1 calc R U . . .
H8B_4 H -0.111877 0.549923 0.865422 0.109 Uiso 1 1 calc R U . . .
H8C_4 H -0.099823 0.484559 0.934785 0.109 Uiso 1 1 calc R U . . .
C9_4 C -0.14974(19) 0.35083(19) 0.5942(2) 0.0513(9) Uani 1 1 d . . . . .
H9A_4 H -0.213503 0.362911 0.598948 0.077 Uiso 1 1 calc R U . . .
H9B_4 H -0.142133 0.298895 0.596497 0.077 Uiso 1 1 calc R U . . .
H9C_4 H -0.133731 0.368840 0.536896 0.077 Uiso 1 1 calc R U . . .
C1_5 C 0.03211(17) 0.33047(16) 0.51194(17) 0.0320(7) Uani 1 1 d . . . . .
C2_5 C -0.00622(18) 0.27294(17) 0.45902(19) 0.0379(8) Uani 1 1 d . . . . .
C3_5 C -0.03435(19) 0.28223(19) 0.36817(18) 0.0422(8) Uani 1 1 d . . . . .
H3_5 H -0.060218 0.242864 0.333709 0.051 Uiso 1 1 calc R U . . .
C4_5 C -0.02625(19) 0.34672(19) 0.32550(19) 0.0428(9) Uani 1 1 d . . . . .
C5_5 C 0.01646(19) 0.40254(17) 0.37599(18) 0.0387(8) Uani 1 1 d . . . . .
H5_5 H 0.025151 0.446739 0.347285 0.046 Uiso 1 1 calc R U . . .
C6_5 C 0.04658(18) 0.39508(16) 0.46719(17) 0.0340(7) Uani 1 1 d . . . . .
C7_5 C -0.0220(2) 0.20068(18) 0.4990(2) 0.0496(9) Uani 1 1 d . . . . .
H7A_5 H -0.041649 0.166732 0.450438 0.074 Uiso 1 1 calc R U . . .
H7B_5 H -0.069587 0.204619 0.538475 0.074 Uiso 1 1 calc R U . . .
H7C_5 H 0.034891 0.183839 0.534097 0.074 Uiso 1 1 calc R U . . .
C8_5 C -0.0603(2) 0.3562(2) 0.22730(19) 0.0656(11) Uani 1 1 d . . . . .
H8A_5 H -0.099863 0.398367 0.219078 0.098 Uiso 1 1 calc R U . . .
H8B_5 H -0.095112 0.313925 0.204627 0.098 Uiso 1 1 calc R U . . .
H8C_5 H -0.008163 0.362617 0.193969 0.098 Uiso 1 1 calc R U . . .
C9_5 C 0.1016(2) 0.45460(16) 0.51611(19) 0.0422(8) Uani 1 1 d . . . . .
H9A_5 H 0.101487 0.496001 0.476139 0.063 Uiso 1 1 calc R U . . .
H9B_5 H 0.164586 0.438517 0.534132 0.063 Uiso 1 1 calc R U . . .
H9C_5 H 0.074284 0.467936 0.569844 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 B1 1.392(4) . ?
N1 C2 1.454(3) . ?
N1 C1 1.459(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
B1 C5 1.570(4) . ?
B1 B2 1.702(4) . ?
N2 B2 1.400(4) . ?
N2 C3 1.449(3) . ?
N2 C4 1.463(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
B3 C6 1.546(4) . ?
B3 C1_2 1.578(4) . ?
B3 C1_3 1.579(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
B4 C8 1.544(4) . ?
B4 C1_4 1.576(5) . ?
B4 C1_5 1.580(4) . ?
C5 C6 1.339(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.329(4) . ?
C7 B2 1.563(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1_2 C6_2 1.406(4) . ?
C1_2 C2_2 1.407(4) . ?
C2_2 C3_2 1.388(4) . ?
C2_2 C7_2 1.513(4) . ?
C3_2 C4_2 1.375(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.375(4) . ?
C4_2 C8_2 1.510(4) . ?
C5_2 C6_2 1.390(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C9_2 1.506(4) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C1_3 C6_3 1.409(4) . ?
C1_3 C2_3 1.419(4) . ?
C2_3 C3_3 1.393(4) . ?
C2_3 C7_3 1.504(4) . ?
C3_3 C4_3 1.382(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.379(4) . ?
C4_3 C8_3 1.510(4) . ?
C5_3 C6_3 1.394(4) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C9_3 1.509(4) . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C1_4 C2_4 1.408(4) . ?
C1_4 C6_4 1.421(4) . ?
C2_4 C3_4 1.401(4) . ?
C2_4 C7_4 1.514(4) . ?
C3_4 C4_4 1.381(4) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.370(4) . ?
C4_4 C8_4 1.512(4) . ?
C5_4 C6_4 1.392(4) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C9_4 1.503(4) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C1_5 C2_5 1.410(4) . ?
C1_5 C6_5 1.414(4) . ?
C2_5 C3_5 1.378(4) . ?
C2_5 C7_5 1.512(4) . ?
C3_5 C4_5 1.380(4) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.391(4) . ?
C4_5 C8_5 1.498(4) . ?
C5_5 C6_5 1.384(4) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C9_5 1.509(4) . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 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
B1 N1 C2 123.1(2) . . ?
B1 N1 C1 126.3(2) . . ?
C2 N1 C1 110.6(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 B1 C5 120.0(2) . . ?
N1 B1 B2 122.3(2) . . ?
C5 B1 B2 117.7(2) . . ?
B2 N2 C3 123.1(2) . . ?
B2 N2 C4 125.7(2) . . ?
C3 N2 C4 111.1(2) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 B3 C1_2 117.6(2) . . ?
C6 B3 C1_3 120.2(2) . . ?
C1_2 B3 C1_3 122.1(2) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 B4 C1_4 119.5(2) . . ?
C8 B4 C1_5 118.6(3) . . ?
C1_4 B4 C1_5 121.9(3) . . ?
C6 C5 B1 124.2(2) . . ?
C6 C5 H5 117.9 . . ?
B1 C5 H5 117.9 . . ?
C5 C6 B3 124.7(2) . . ?
C5 C6 H6 117.7 . . ?
B3 C6 H6 117.7 . . ?
C8 C7 B2 126.5(2) . . ?
C8 C7 H7 116.8 . . ?
B2 C7 H7 116.8 . . ?
C7 C8 B4 124.0(3) . . ?
C7 C8 H8 118.0 . . ?
B4 C8 H8 118.0 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 B2 C7 119.1(2) . . ?
N2 B2 B1 120.5(3) . . ?
C7 B2 B1 120.2(3) . . ?
C6_2 C1_2 C2_2 117.8(2) . . ?
C6_2 C1_2 B3 122.1(2) . . ?
C2_2 C1_2 B3 120.0(2) . . ?
C3_2 C2_2 C1_2 119.9(3) . . ?
C3_2 C2_2 C7_2 118.8(3) . . ?
C1_2 C2_2 C7_2 121.2(2) . . ?
C4_2 C3_2 C2_2 122.3(3) . . ?
C4_2 C3_2 H3_2 118.9 . . ?
C2_2 C3_2 H3_2 118.9 . . ?
C3_2 C4_2 C5_2 117.7(3) . . ?
C3_2 C4_2 C8_2 121.2(3) . . ?
C5_2 C4_2 C8_2 121.1(3) . . ?
C4_2 C5_2 C6_2 122.3(3) . . ?
C4_2 C5_2 H5_2 118.9 . . ?
C6_2 C5_2 H5_2 118.9 . . ?
C5_2 C6_2 C1_2 119.9(3) . . ?
C5_2 C6_2 C9_2 118.5(3) . . ?
C1_2 C6_2 C9_2 121.6(2) . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C6_2 C9_2 H9A_2 109.5 . . ?
C6_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C6_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C6_3 C1_3 C2_3 117.2(3) . . ?
C6_3 C1_3 B3 122.0(2) . . ?
C2_3 C1_3 B3 120.8(3) . . ?
C3_3 C2_3 C1_3 119.9(3) . . ?
C3_3 C2_3 C7_3 118.0(3) . . ?
C1_3 C2_3 C7_3 122.1(3) . . ?
C4_3 C3_3 C2_3 122.7(3) . . ?
C4_3 C3_3 H3_3 118.7 . . ?
C2_3 C3_3 H3_3 118.7 . . ?
C5_3 C4_3 C3_3 117.4(3) . . ?
C5_3 C4_3 C8_3 121.3(3) . . ?
C3_3 C4_3 C8_3 121.2(3) . . ?
C4_3 C5_3 C6_3 122.1(3) . . ?
C4_3 C5_3 H5_3 119.0 . . ?
C6_3 C5_3 H5_3 119.0 . . ?
C5_3 C6_3 C1_3 120.7(3) . . ?
C5_3 C6_3 C9_3 118.0(3) . . ?
C1_3 C6_3 C9_3 121.2(2) . . ?
C2_3 C7_3 H7A_3 109.5 . . ?
C2_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C2_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C4_3 C8_3 H8A_3 109.5 . . ?
C4_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C4_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C6_3 C9_3 H9A_3 109.5 . . ?
C6_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C6_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C2_4 C1_4 C6_4 117.5(3) . . ?
C2_4 C1_4 B4 120.7(3) . . ?
C6_4 C1_4 B4 121.7(3) . . ?
C3_4 C2_4 C1_4 120.1(3) . . ?
C3_4 C2_4 C7_4 117.2(3) . . ?
C1_4 C2_4 C7_4 122.6(3) . . ?
C4_4 C3_4 C2_4 121.8(3) . . ?
C4_4 C3_4 H3_4 119.1 . . ?
C2_4 C3_4 H3_4 119.1 . . ?
C5_4 C4_4 C3_4 118.2(3) . . ?
C5_4 C4_4 C8_4 121.8(3) . . ?
C3_4 C4_4 C8_4 120.0(3) . . ?
C4_4 C5_4 C6_4 122.4(3) . . ?
C4_4 C5_4 H5_4 118.8 . . ?
C6_4 C5_4 H5_4 118.8 . . ?
C5_4 C6_4 C1_4 119.9(3) . . ?
C5_4 C6_4 C9_4 117.7(3) . . ?
C1_4 C6_4 C9_4 122.4(3) . . ?
C2_4 C7_4 H7A_4 109.5 . . ?
C2_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C2_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 C8_4 H8A_4 109.5 . . ?
C4_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C4_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C6_4 C9_4 H9A_4 109.5 . . ?
C6_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C6_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C2_5 C1_5 C6_5 117.6(2) . . ?
C2_5 C1_5 B4 123.3(3) . . ?
C6_5 C1_5 B4 119.1(3) . . ?
C3_5 C2_5 C1_5 120.1(3) . . ?
C3_5 C2_5 C7_5 117.5(3) . . ?
C1_5 C2_5 C7_5 122.3(3) . . ?
C2_5 C3_5 C4_5 122.3(3) . . ?
C2_5 C3_5 H3_5 118.9 . . ?
C4_5 C3_5 H3_5 118.9 . . ?
C3_5 C4_5 C5_5 118.0(3) . . ?
C3_5 C4_5 C8_5 121.3(3) . . ?
C5_5 C4_5 C8_5 120.7(3) . . ?
C6_5 C5_5 C4_5 121.4(3) . . ?
C6_5 C5_5 H5_5 119.3 . . ?
C4_5 C5_5 H5_5 119.3 . . ?
C5_5 C6_5 C1_5 120.3(3) . . ?
C5_5 C6_5 C9_5 118.9(3) . . ?
C1_5 C6_5 C9_5 120.6(2) . . ?
C2_5 C7_5 H7A_5 109.5 . . ?
C2_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C2_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C4_5 C8_5 H8A_5 109.5 . . ?
C4_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C4_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C6_5 C9_5 H9A_5 109.5 . . ?
C6_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C6_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?

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
C2 N1 B1 C5 177.5(3) . . . . ?
C1 N1 B1 C5 -0.1(4) . . . . ?
C2 N1 B1 B2 -2.0(4) . . . . ?
C1 N1 B1 B2 -179.6(3) . . . . ?
N1 B1 C5 C6 -166.0(3) . . . . ?
B2 B1 C5 C6 13.4(4) . . . . ?
B1 C5 C6 B3 -173.6(3) . . . . ?
C1_2 B3 C6 C5 -20.2(4) . . . . ?
C1_3 B3 C6 C5 156.3(3) . . . . ?
B2 C7 C8 B4 172.9(3) . . . . ?
C1_4 B4 C8 C7 -162.2(3) . . . . ?
C1_5 B4 C8 C7 16.7(4) . . . . ?
C3 N2 B2 C7 176.8(3) . . . . ?
C4 N2 B2 C7 -5.8(4) . . . . ?
C3 N2 B2 B1 1.3(4) . . . . ?
C4 N2 B2 B1 178.7(3) . . . . ?
C8 C7 B2 N2 152.1(3) . . . . ?
C8 C7 B2 B1 -32.3(4) . . . . ?
N1 B1 B2 N2 -99.2(3) . . . . ?
C5 B1 B2 N2 81.4(4) . . . . ?
N1 B1 B2 C7 85.4(4) . . . . ?
C5 B1 B2 C7 -94.1(3) . . . . ?
C6 B3 C1_2 C6_2 -65.3(4) . . . . ?
C1_3 B3 C1_2 C6_2 118.3(3) . . . . ?
C6 B3 C1_2 C2_2 110.9(3) . . . . ?
C1_3 B3 C1_2 C2_2 -65.6(4) . . . . ?
C6_2 C1_2 C2_2 C3_2 -2.7(4) . . . . ?
B3 C1_2 C2_2 C3_2 -179.0(3) . . . . ?
C6_2 C1_2 C2_2 C7_2 173.9(3) . . . . ?
B3 C1_2 C2_2 C7_2 -2.5(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.1(5) . . . . ?
C7_2 C2_2 C3_2 C4_2 -176.6(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.9(5) . . . . ?
C2_2 C3_2 C4_2 C8_2 179.6(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1.1(4) . . . . ?
C8_2 C4_2 C5_2 C6_2 -178.9(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 -1.6(4) . . . . ?
C4_2 C5_2 C6_2 C9_2 180.0(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 3.4(4) . . . . ?
B3 C1_2 C6_2 C5_2 179.7(3) . . . . ?
C2_2 C1_2 C6_2 C9_2 -178.1(3) . . . . ?
B3 C1_2 C6_2 C9_2 -1.9(4) . . . . ?
C6 B3 C1_3 C6_3 130.0(3) . . . . ?
C1_2 B3 C1_3 C6_3 -53.6(4) . . . . ?
C6 B3 C1_3 C2_3 -49.8(4) . . . . ?
C1_2 B3 C1_3 C2_3 126.6(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 1.3(4) . . . . ?
B3 C1_3 C2_3 C3_3 -178.9(2) . . . . ?
C6_3 C1_3 C2_3 C7_3 178.3(3) . . . . ?
B3 C1_3 C2_3 C7_3 -1.9(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 -1.5(4) . . . . ?
C7_3 C2_3 C3_3 C4_3 -178.7(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.2(4) . . . . ?
C2_3 C3_3 C4_3 C8_3 178.1(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.4(4) . . . . ?
C8_3 C4_3 C5_3 C6_3 -176.5(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.7(4) . . . . ?
C4_3 C5_3 C6_3 C9_3 179.8(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.3(4) . . . . ?
B3 C1_3 C6_3 C5_3 -179.5(2) . . . . ?
C2_3 C1_3 C6_3 C9_3 178.8(2) . . . . ?
B3 C1_3 C6_3 C9_3 -1.0(4) . . . . ?
C8 B4 C1_4 C2_4 43.5(4) . . . . ?
C1_5 B4 C1_4 C2_4 -135.4(3) . . . . ?
C8 B4 C1_4 C6_4 -134.7(3) . . . . ?
C1_5 B4 C1_4 C6_4 46.5(4) . . . . ?
C6_4 C1_4 C2_4 C3_4 2.4(4) . . . . ?
B4 C1_4 C2_4 C3_4 -175.8(3) . . . . ?
C6_4 C1_4 C2_4 C7_4 -174.7(3) . . . . ?
B4 C1_4 C2_4 C7_4 7.1(5) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.1(5) . . . . ?
C7_4 C2_4 C3_4 C4_4 177.1(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 -1.7(5) . . . . ?
C2_4 C3_4 C4_4 C8_4 -180.0(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 1.1(5) . . . . ?
C8_4 C4_4 C5_4 C6_4 179.4(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 1.2(5) . . . . ?
C4_4 C5_4 C6_4 C9_4 179.5(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 -2.9(4) . . . . ?
B4 C1_4 C6_4 C5_4 175.3(3) . . . . ?
C2_4 C1_4 C6_4 C9_4 178.9(3) . . . . ?
B4 C1_4 C6_4 C9_4 -2.9(5) . . . . ?
C8 B4 C1_5 C2_5 64.4(4) . . . . ?
C1_4 B4 C1_5 C2_5 -116.7(3) . . . . ?
C8 B4 C1_5 C6_5 -117.2(3) . . . . ?
C1_4 B4 C1_5 C6_5 61.7(4) . . . . ?
C6_5 C1_5 C2_5 C3_5 -4.7(4) . . . . ?
B4 C1_5 C2_5 C3_5 173.7(3) . . . . ?
C6_5 C1_5 C2_5 C7_5 178.1(3) . . . . ?
B4 C1_5 C2_5 C7_5 -3.5(4) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.2(5) . . . . ?
C7_5 C2_5 C3_5 C4_5 177.6(3) . . . . ?
C2_5 C3_5 C4_5 C5_5 3.6(5) . . . . ?
C2_5 C3_5 C4_5 C8_5 -177.8(3) . . . . ?
C3_5 C4_5 C5_5 C6_5 -2.8(4) . . . . ?
C8_5 C4_5 C5_5 C6_5 178.6(3) . . . . ?
C4_5 C5_5 C6_5 C1_5 -1.8(4) . . . . ?
C4_5 C5_5 C6_5 C9_5 173.3(3) . . . . ?
C2_5 C1_5 C6_5 C5_5 5.5(4) . . . . ?
B4 C1_5 C6_5 C5_5 -173.0(3) . . . . ?
C2_5 C1_5 C6_5 C9_5 -169.6(2) . . . . ?
B4 C1_5 C6_5 C9_5 12.0(4) . . . . ?

_refine_diff_density_max         0.205
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.045



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_FaSc054_a
_database_code_depnum_ccdc_archive 'CCDC 2124011'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2n (K.Radacki 2005-21)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        4(Me)
_chemical_name_common            '[B(NMe2)C2MeBMes2]2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H64 B4 N2'
_chemical_formula_sum            'C46 H64 B4 N2'
_chemical_formula_weight         688.23

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   15.1340(10)
_cell_length_b                   35.027(2)
_cell_length_c                   8.2612(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.043(3)
_cell_angle_gamma                90
_cell_volume                     4266.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5552
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      26.66


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.527
_exptl_crystal_size_mid          0.407
_exptl_crystal_size_min          0.176
_exptl_absorpt_coefficient_mu    0.059
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6514
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 -1.00 0.2710
1.00 1.00 1.00 0.1530
-1.00 1.00 0.00 0.1120
1.00 -1.00 0.00 0.0060
-1.00 -1.00 0.00 0.1950
1.00 1.00 0.00 0.0230
-1.00 0.00 1.00 0.2870
0.00 -1.00 -1.00 0.2700
0.00 1.00 1.00 0.2280
-1.00 -1.00 1.00 0.2830
0.00 0.00 1.00 0.2300
0.00 -1.00 1.00 0.2230
0.00 1.00 -1.00 0.2150
0.00 -1.00 0.00 0.1370
0.00 1.00 0.00 0.0360
1.00 -1.00 1.00 0.1640
-1.00 0.00 -1.00 0.2560

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            44743
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8405
_reflns_number_gt                4765
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BIS 6.2.14 / APEX3 ver. 2018.1 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The most disagreeable reflections were omitted (1 0 0, 1 1 0, 1 2 0).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+1.7691P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8405
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1605
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1_2 C 1.01778(17) 0.40745(7) 0.4790(3) 0.0231(6) Uani 1 1 d . . . . .
C2_2 C 0.97600(17) 0.44006(7) 0.3927(3) 0.0233(6) Uani 1 1 d . . . . .
C3_2 C 1.02593(18) 0.46485(7) 0.3165(3) 0.0260(6) Uani 1 1 d . . . . .
H3_2 H 0.996616 0.486592 0.259824 0.031 Uiso 1 1 calc R U . . .
C4_2 C 1.11715(18) 0.45891(7) 0.3204(3) 0.0259(6) Uani 1 1 d . . . . .
C5_2 C 1.15898(18) 0.42823(7) 0.4129(3) 0.0255(6) Uani 1 1 d . . . . .
H5_2 H 1.221955 0.424248 0.421390 0.031 Uiso 1 1 calc R U . . .
C6_2 C 1.11246(17) 0.40313(7) 0.4934(3) 0.0243(6) Uani 1 1 d . . . . .
C7_2 C 0.87868(17) 0.45099(7) 0.3863(3) 0.0277(6) Uani 1 1 d . . . . .
H7A_2 H 0.875196 0.478413 0.407512 0.042 Uiso 1 1 calc R U . . .
H7B_2 H 0.856531 0.436663 0.471084 0.042 Uiso 1 1 calc R U . . .
H7C_2 H 0.841199 0.444972 0.276234 0.042 Uiso 1 1 calc R U . . .
C8_2 C 1.1684(2) 0.48502(8) 0.2300(4) 0.0379(7) Uani 1 1 d . . . . .
H8A_2 H 1.210648 0.469996 0.181619 0.057 Uiso 1 1 calc R U . . .
H8B_2 H 1.202484 0.503711 0.308162 0.057 Uiso 1 1 calc R U . . .
H8C_2 H 1.125646 0.498384 0.141444 0.057 Uiso 1 1 calc R U . . .
C9_2 C 1.16773(18) 0.37184(8) 0.5970(3) 0.0297(6) Uani 1 1 d . . . . .
H9A_2 H 1.226502 0.369470 0.566814 0.045 Uiso 1 1 calc R U . . .
H9B_2 H 1.134953 0.347561 0.575893 0.045 Uiso 1 1 calc R U . . .
H9C_2 H 1.177366 0.378300 0.715126 0.045 Uiso 1 1 calc R U . . .
C1_3 C 0.99616(17) 0.36012(7) 0.7323(3) 0.0226(6) Uani 1 1 d . . . . .
C2_3 C 1.01264(17) 0.32089(7) 0.7648(3) 0.0244(6) Uani 1 1 d . . . . .
C3_3 C 1.04107(17) 0.30790(8) 0.9271(3) 0.0263(6) Uani 1 1 d . . . . .
H3_3 H 1.051556 0.281365 0.946102 0.032 Uiso 1 1 calc R U . . .
C4_3 C 1.05462(17) 0.33237(8) 1.0620(3) 0.0256(6) Uani 1 1 d . . . . .
C5_3 C 1.03912(17) 0.37129(7) 1.0304(3) 0.0256(6) Uani 1 1 d . . . . .
H5_3 H 1.047757 0.388570 1.121285 0.031 Uiso 1 1 calc R U . . .
C6_3 C 1.01152(16) 0.38530(7) 0.8705(3) 0.0237(6) Uani 1 1 d . . . . .
C7_3 C 1.00850(18) 0.29185(7) 0.6278(3) 0.0286(6) Uani 1 1 d . . . . .
H7A_3 H 0.983279 0.267887 0.658871 0.043 Uiso 1 1 calc R U . . .
H7B_3 H 1.069742 0.287294 0.611287 0.043 Uiso 1 1 calc R U . . .
H7C_3 H 0.969808 0.301564 0.524620 0.043 Uiso 1 1 calc R U . . .
C8_3 C 1.08951(19) 0.31832(8) 1.2365(3) 0.0340(7) Uani 1 1 d . . . . .
H8A_3 H 1.051928 0.328708 1.308375 0.051 Uiso 1 1 calc R U . . .
H8B_3 H 1.152391 0.326720 1.277045 0.051 Uiso 1 1 calc R U . . .
H8C_3 H 1.086971 0.290372 1.238051 0.051 Uiso 1 1 calc R U . . .
C9_3 C 0.99970(19) 0.42796(7) 0.8466(3) 0.0293(6) Uani 1 1 d . . . . .
H9A_3 H 0.999737 0.440044 0.953621 0.044 Uiso 1 1 calc R U . . .
H9B_3 H 0.941994 0.433219 0.768289 0.044 Uiso 1 1 calc R U . . .
H9C_3 H 1.049723 0.438253 0.802501 0.044 Uiso 1 1 calc R U . . .
C1_4 C 0.44285(16) 0.40282(7) 0.4363(3) 0.0237(6) Uani 1 1 d . . . . .
C2_4 C 0.42794(17) 0.44226(7) 0.4056(3) 0.0243(6) Uani 1 1 d . . . . .
C3_4 C 0.39686(17) 0.46520(8) 0.5182(3) 0.0275(6) Uani 1 1 d . . . . .
H3_4 H 0.386734 0.491572 0.494163 0.033 Uiso 1 1 calc R U . . .
C4_4 C 0.38017(18) 0.45067(8) 0.6649(3) 0.0295(6) Uani 1 1 d . . . . .
C5_4 C 0.39702(17) 0.41204(8) 0.6971(3) 0.0292(6) Uani 1 1 d . . . . .
H5_4 H 0.387672 0.401634 0.798116 0.035 Uiso 1 1 calc R U . . .
C6_4 C 0.42697(17) 0.38830(8) 0.5867(3) 0.0274(6) Uani 1 1 d . . . . .
C7_4 C 0.43933(18) 0.46107(8) 0.2466(3) 0.0285(6) Uani 1 1 d . . . . .
H7A_4 H 0.473563 0.484869 0.273230 0.043 Uiso 1 1 calc R U . . .
H7B_4 H 0.379513 0.466687 0.175949 0.043 Uiso 1 1 calc R U . . .
H7C_4 H 0.472295 0.443825 0.187645 0.043 Uiso 1 1 calc R U . . .
C8_4 C 0.3445(2) 0.47580(9) 0.7841(4) 0.0427(8) Uani 1 1 d . . . . .
H8A_4 H 0.296651 0.462245 0.823320 0.064 Uiso 1 1 calc R U . . .
H8B_4 H 0.319630 0.499319 0.727300 0.064 Uiso 1 1 calc R U . . .
H8C_4 H 0.393963 0.482156 0.878992 0.064 Uiso 1 1 calc R U . . .
C9_4 C 0.4440(2) 0.34658(8) 0.6331(4) 0.0375(7) Uani 1 1 d . . . . .
H9A_4 H 0.420499 0.340899 0.731789 0.056 Uiso 1 1 calc R U . . .
H9B_4 H 0.509276 0.341442 0.657057 0.056 Uiso 1 1 calc R U . . .
H9C_4 H 0.413073 0.330466 0.540586 0.056 Uiso 1 1 calc R U . . .
C1_5 C 0.42457(17) 0.34114(8) 0.2207(3) 0.0265(6) Uani 1 1 d . . . . .
C2_5 C 0.33644(17) 0.34578(8) 0.1192(3) 0.0258(6) Uani 1 1 d . . . . .
C3_5 C 0.29100(19) 0.31476(8) 0.0330(3) 0.0341(7) Uani 1 1 d . . . . .
H3_5 H 0.232839 0.318718 -0.037585 0.041 Uiso 1 1 calc R U . . .
C4_5 C 0.3275(2) 0.27839(8) 0.0466(4) 0.0399(8) Uani 1 1 d . . . . .
C5_5 C 0.4131(2) 0.27364(8) 0.1483(4) 0.0412(8) Uani 1 1 d . . . . .
H5_5 H 0.439208 0.248850 0.160164 0.049 Uiso 1 1 calc R U . . .
C6_5 C 0.46216(18) 0.30398(8) 0.2337(4) 0.0337(7) Uani 1 1 d . . . . .
C7_5 C 0.28983(18) 0.38415(8) 0.0974(3) 0.0302(6) Uani 1 1 d . . . . .
H7A_5 H 0.230665 0.381700 0.019929 0.045 Uiso 1 1 calc R U . . .
H7B_5 H 0.327273 0.402469 0.053144 0.045 Uiso 1 1 calc R U . . .
H7C_5 H 0.281300 0.393183 0.205148 0.045 Uiso 1 1 calc R U . . .
C8_5 C 0.2742(2) 0.24494(9) -0.0410(4) 0.0559(10) Uani 1 1 d . . . . .
H8A_5 H 0.312892 0.229859 -0.097209 0.084 Uiso 1 1 calc R U . . .
H8B_5 H 0.221512 0.254354 -0.123013 0.084 Uiso 1 1 calc R U . . .
H8C_5 H 0.253659 0.228905 0.040583 0.084 Uiso 1 1 calc R U . . .
C9_5 C 0.55366(19) 0.29511(9) 0.3452(4) 0.0434(8) Uani 1 1 d . . . . .
H9A_5 H 0.548653 0.272444 0.412145 0.065 Uiso 1 1 calc R U . . .
H9B_5 H 0.573905 0.316869 0.418844 0.065 Uiso 1 1 calc R U . . .
H9C_5 H 0.597708 0.290269 0.277025 0.065 Uiso 1 1 calc R U . . .
C1 C 0.8382(2) 0.28206(8) 0.1207(4) 0.0420(8) Uani 1 1 d . . . . .
H1A H 0.812099 0.259364 0.161309 0.063 Uiso 1 1 calc R U . . .
H1B H 0.886683 0.292311 0.209286 0.063 Uiso 1 1 calc R U . . .
H1C H 0.863148 0.275122 0.025056 0.063 Uiso 1 1 calc R U . . .
N1 N 0.76795(15) 0.31084(6) 0.0709(3) 0.0307(5) Uani 1 1 d . . . . .
B1 B 0.7715(2) 0.34754(9) 0.1380(4) 0.0246(7) Uani 1 1 d . . . . .
C2 C 0.6945(2) 0.29762(9) -0.0641(4) 0.0486(9) Uani 1 1 d . . . . .
H2A H 0.648010 0.317522 -0.091433 0.073 Uiso 1 1 calc R U . . .
H2B H 0.667652 0.274428 -0.029345 0.073 Uiso 1 1 calc R U . . .
H2C H 0.718597 0.292041 -0.162174 0.073 Uiso 1 1 calc R U . . .
N2 N 0.69547(14) 0.40966(6) -0.0350(2) 0.0260(5) Uani 1 1 d . . . . .
B2 B 0.6855(2) 0.37957(9) 0.0704(3) 0.0239(7) Uani 1 1 d . . . . .
C3 C 0.77749(18) 0.41585(8) -0.0970(3) 0.0317(7) Uani 1 1 d . . . . .
H3A H 0.761288 0.417895 -0.218433 0.048 Uiso 1 1 calc R U . . .
H3B H 0.819045 0.394311 -0.064548 0.048 Uiso 1 1 calc R U . . .
H3C H 0.807118 0.439480 -0.049617 0.048 Uiso 1 1 calc R U . . .
B3 B 0.9619(2) 0.37602(8) 0.5508(4) 0.0239(7) Uani 1 1 d . . . . .
C4 C 0.62716(19) 0.43901(8) -0.0927(3) 0.0345(7) Uani 1 1 d . . . . .
H4A H 0.653242 0.464228 -0.060092 0.052 Uiso 1 1 calc R U . . .
H4B H 0.575082 0.434768 -0.042752 0.052 Uiso 1 1 calc R U . . .
H4C H 0.607288 0.437753 -0.213997 0.052 Uiso 1 1 calc R U . . .
B4 B 0.4796(2) 0.37652(9) 0.3100(4) 0.0262(7) Uani 1 1 d . . . . .
C5 C 0.85603(17) 0.36148(7) 0.2732(3) 0.0246(6) Uani 1 1 d . . . . .
H5 H 0.902973 0.372867 0.230395 0.029 Uiso 1 1 calc R U . . .
C6 C 0.87218(17) 0.35977(7) 0.4407(3) 0.0236(6) Uani 1 1 d . . . . .
C7 C 0.59499(17) 0.37388(7) 0.1311(3) 0.0254(6) Uani 1 1 d . . . . .
H7 H 0.549101 0.359721 0.058189 0.031 Uiso 1 1 calc R U . . .
C8 C 0.57321(17) 0.38622(7) 0.2718(3) 0.0250(6) Uani 1 1 d . . . . .
C9 C 0.80451(18) 0.33925(8) 0.5219(3) 0.0314(7) Uani 1 1 d . . . . .
H9A H 0.749032 0.333785 0.437842 0.047 Uiso 1 1 calc R U . . .
H9B H 0.789878 0.355510 0.608768 0.047 Uiso 1 1 calc R U . . .
H9C H 0.831120 0.315256 0.571236 0.047 Uiso 1 1 calc R U . . .
C10 C 0.63952(18) 0.41135(8) 0.3909(3) 0.0319(7) Uani 1 1 d . . . . .
H10A H 0.697807 0.411752 0.358032 0.048 Uiso 1 1 calc R U . . .
H10B H 0.648226 0.401170 0.503916 0.048 Uiso 1 1 calc R U . . .
H10C H 0.615334 0.437365 0.387714 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_2 C2_2 1.417(3) . ?
C1_2 C6_2 1.419(3) . ?
C1_2 B3 1.583(4) . ?
C2_2 C3_2 1.391(3) . ?
C2_2 C7_2 1.511(4) . ?
C3_2 C4_2 1.389(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.386(4) . ?
C4_2 C8_2 1.502(4) . ?
C5_2 C6_2 1.387(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C9_2 1.520(3) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C1_3 C2_3 1.411(3) . ?
C1_3 C6_3 1.420(3) . ?
C1_3 B3 1.574(4) . ?
C2_3 C3_3 1.389(3) . ?
C2_3 C7_3 1.512(3) . ?
C3_3 C4_3 1.384(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.398(4) . ?
C4_3 C8_3 1.502(3) . ?
C5_3 C6_3 1.383(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C9_3 1.513(4) . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C1_4 C6_4 1.412(3) . ?
C1_4 C2_4 1.413(4) . ?
C1_4 B4 1.584(4) . ?
C2_4 C3_4 1.389(3) . ?
C2_4 C7_4 1.513(3) . ?
C3_4 C4_4 1.389(4) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.391(4) . ?
C4_4 C8_4 1.509(4) . ?
C5_4 C6_4 1.384(4) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C9_4 1.518(4) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C1_5 C6_5 1.415(4) . ?
C1_5 C2_5 1.415(4) . ?
C1_5 B4 1.580(4) . ?
C2_5 C3_5 1.393(4) . ?
C2_5 C7_5 1.509(4) . ?
C3_5 C4_5 1.383(4) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.385(4) . ?
C4_5 C8_5 1.511(4) . ?
C5_5 C6_5 1.394(4) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C9_5 1.512(4) . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C1 N1 1.456(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 B1 1.396(4) . ?
N1 C2 1.461(3) . ?
B1 C5 1.574(4) . ?
B1 B2 1.714(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 B2 1.397(4) . ?
N2 C4 1.460(3) . ?
N2 C3 1.462(3) . ?
B2 C7 1.573(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
B3 C6 1.561(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
B4 C8 1.557(4) . ?
C5 C6 1.351(3) . ?
C5 H5 0.9500 . ?
C6 C9 1.525(3) . ?
C7 C8 1.349(3) . ?
C7 H7 0.9500 . ?
C8 C10 1.518(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
C2_2 C1_2 C6_2 117.1(2) . . ?
C2_2 C1_2 B3 122.2(2) . . ?
C6_2 C1_2 B3 120.6(2) . . ?
C3_2 C2_2 C1_2 120.3(2) . . ?
C3_2 C2_2 C7_2 116.8(2) . . ?
C1_2 C2_2 C7_2 122.8(2) . . ?
C4_2 C3_2 C2_2 122.3(2) . . ?
C4_2 C3_2 H3_2 118.8 . . ?
C2_2 C3_2 H3_2 118.8 . . ?
C5_2 C4_2 C3_2 117.2(2) . . ?
C5_2 C4_2 C8_2 121.5(2) . . ?
C3_2 C4_2 C8_2 121.3(2) . . ?
C4_2 C5_2 C6_2 122.5(2) . . ?
C4_2 C5_2 H5_2 118.7 . . ?
C6_2 C5_2 H5_2 118.7 . . ?
C5_2 C6_2 C1_2 120.3(2) . . ?
C5_2 C6_2 C9_2 116.9(2) . . ?
C1_2 C6_2 C9_2 122.8(2) . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C6_2 C9_2 H9A_2 109.5 . . ?
C6_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C6_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C2_3 C1_3 C6_3 117.5(2) . . ?
C2_3 C1_3 B3 122.1(2) . . ?
C6_3 C1_3 B3 120.3(2) . . ?
C3_3 C2_3 C1_3 120.4(2) . . ?
C3_3 C2_3 C7_3 117.0(2) . . ?
C1_3 C2_3 C7_3 122.5(2) . . ?
C4_3 C3_3 C2_3 122.1(2) . . ?
C4_3 C3_3 H3_3 118.9 . . ?
C2_3 C3_3 H3_3 118.9 . . ?
C3_3 C4_3 C5_3 117.8(2) . . ?
C3_3 C4_3 C8_3 121.7(2) . . ?
C5_3 C4_3 C8_3 120.4(2) . . ?
C6_3 C5_3 C4_3 121.7(2) . . ?
C6_3 C5_3 H5_3 119.1 . . ?
C4_3 C5_3 H5_3 119.1 . . ?
C5_3 C6_3 C1_3 120.5(2) . . ?
C5_3 C6_3 C9_3 118.4(2) . . ?
C1_3 C6_3 C9_3 121.1(2) . . ?
C2_3 C7_3 H7A_3 109.5 . . ?
C2_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C2_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C4_3 C8_3 H8A_3 109.5 . . ?
C4_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C4_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C6_3 C9_3 H9A_3 109.5 . . ?
C6_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C6_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C6_4 C1_4 C2_4 117.3(2) . . ?
C6_4 C1_4 B4 121.6(2) . . ?
C2_4 C1_4 B4 121.0(2) . . ?
C3_4 C2_4 C1_4 120.6(2) . . ?
C3_4 C2_4 C7_4 116.8(2) . . ?
C1_4 C2_4 C7_4 122.5(2) . . ?
C4_4 C3_4 C2_4 121.9(3) . . ?
C4_4 C3_4 H3_4 119.1 . . ?
C2_4 C3_4 H3_4 119.1 . . ?
C3_4 C4_4 C5_4 117.5(2) . . ?
C3_4 C4_4 C8_4 121.2(3) . . ?
C5_4 C4_4 C8_4 121.3(2) . . ?
C6_4 C5_4 C4_4 122.1(2) . . ?
C6_4 C5_4 H5_4 119.0 . . ?
C4_4 C5_4 H5_4 119.0 . . ?
C5_4 C6_4 C1_4 120.6(3) . . ?
C5_4 C6_4 C9_4 118.3(2) . . ?
C1_4 C6_4 C9_4 121.1(2) . . ?
C2_4 C7_4 H7A_4 109.5 . . ?
C2_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C2_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 C8_4 H8A_4 109.5 . . ?
C4_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C4_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C6_4 C9_4 H9A_4 109.5 . . ?
C6_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C6_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C6_5 C1_5 C2_5 117.4(2) . . ?
C6_5 C1_5 B4 121.7(2) . . ?
C2_5 C1_5 B4 120.9(2) . . ?
C3_5 C2_5 C1_5 120.2(3) . . ?
C3_5 C2_5 C7_5 118.1(2) . . ?
C1_5 C2_5 C7_5 121.7(2) . . ?
C4_5 C3_5 C2_5 122.4(3) . . ?
C4_5 C3_5 H3_5 118.8 . . ?
C2_5 C3_5 H3_5 118.8 . . ?
C3_5 C4_5 C5_5 117.5(3) . . ?
C3_5 C4_5 C8_5 121.0(3) . . ?
C5_5 C4_5 C8_5 121.5(3) . . ?
C4_5 C5_5 C6_5 122.3(3) . . ?
C4_5 C5_5 H5_5 118.9 . . ?
C6_5 C5_5 H5_5 118.9 . . ?
C5_5 C6_5 C1_5 120.2(3) . . ?
C5_5 C6_5 C9_5 117.5(3) . . ?
C1_5 C6_5 C9_5 122.2(2) . . ?
C2_5 C7_5 H7A_5 109.5 . . ?
C2_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C2_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C4_5 C8_5 H8A_5 109.5 . . ?
C4_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C4_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C6_5 C9_5 H9A_5 109.5 . . ?
C6_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C6_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
B1 N1 C1 124.4(2) . . ?
B1 N1 C2 123.3(2) . . ?
C1 N1 C2 112.2(2) . . ?
N1 B1 C5 121.3(2) . . ?
N1 B1 B2 121.0(2) . . ?
C5 B1 B2 117.7(2) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
B2 N2 C4 124.5(2) . . ?
B2 N2 C3 123.4(2) . . ?
C4 N2 C3 112.1(2) . . ?
N2 B2 C7 121.3(2) . . ?
N2 B2 B1 121.0(2) . . ?
C7 B2 B1 117.7(2) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 B3 C1_3 118.8(2) . . ?
C6 B3 C1_2 120.2(2) . . ?
C1_3 B3 C1_2 121.0(2) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 B4 C1_5 119.0(2) . . ?
C8 B4 C1_4 118.5(2) . . ?
C1_5 B4 C1_4 122.5(2) . . ?
C6 C5 B1 130.0(2) . . ?
C6 C5 H5 115.0 . . ?
B1 C5 H5 115.0 . . ?
C5 C6 C9 119.2(2) . . ?
C5 C6 B3 120.9(2) . . ?
C9 C6 B3 119.8(2) . . ?
C8 C7 B2 129.3(2) . . ?
C8 C7 H7 115.3 . . ?
B2 C7 H7 115.3 . . ?
C7 C8 C10 119.3(2) . . ?
C7 C8 B4 121.0(2) . . ?
C10 C8 B4 119.6(2) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
C6_2 C1_2 C2_2 C3_2 4.4(4) . . . . ?
B3 C1_2 C2_2 C3_2 -173.2(2) . . . . ?
C6_2 C1_2 C2_2 C7_2 -172.0(2) . . . . ?
B3 C1_2 C2_2 C7_2 10.3(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.3(4) . . . . ?
C7_2 C2_2 C3_2 C4_2 177.0(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 -3.9(4) . . . . ?
C2_2 C3_2 C4_2 C8_2 176.9(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 2.7(4) . . . . ?
C8_2 C4_2 C5_2 C6_2 -178.1(2) . . . . ?
C4_2 C5_2 C6_2 C1_2 2.1(4) . . . . ?
C4_2 C5_2 C6_2 C9_2 -177.2(2) . . . . ?
C2_2 C1_2 C6_2 C5_2 -5.6(3) . . . . ?
B3 C1_2 C6_2 C5_2 172.1(2) . . . . ?
C2_2 C1_2 C6_2 C9_2 173.7(2) . . . . ?
B3 C1_2 C6_2 C9_2 -8.7(4) . . . . ?
C6_3 C1_3 C2_3 C3_3 1.2(4) . . . . ?
B3 C1_3 C2_3 C3_3 -178.7(2) . . . . ?
C6_3 C1_3 C2_3 C7_3 -173.3(2) . . . . ?
B3 C1_3 C2_3 C7_3 6.8(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.2(4) . . . . ?
C7_3 C2_3 C3_3 C4_3 174.6(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.3(4) . . . . ?
C2_3 C3_3 C4_3 C8_3 -177.1(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.3(4) . . . . ?
C8_3 C4_3 C5_3 C6_3 176.6(2) . . . . ?
C4_3 C5_3 C6_3 C1_3 1.3(4) . . . . ?
C4_3 C5_3 C6_3 C9_3 -177.7(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 -1.8(4) . . . . ?
B3 C1_3 C6_3 C5_3 178.1(2) . . . . ?
C2_3 C1_3 C6_3 C9_3 177.2(2) . . . . ?
B3 C1_3 C6_3 C9_3 -2.9(4) . . . . ?
C6_4 C1_4 C2_4 C3_4 -1.5(4) . . . . ?
B4 C1_4 C2_4 C3_4 -179.1(2) . . . . ?
C6_4 C1_4 C2_4 C7_4 -177.8(2) . . . . ?
B4 C1_4 C2_4 C7_4 4.5(4) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.7(4) . . . . ?
C7_4 C2_4 C3_4 C4_4 177.2(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.9(4) . . . . ?
C2_4 C3_4 C4_4 C8_4 -178.7(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 -1.7(4) . . . . ?
C8_4 C4_4 C5_4 C6_4 177.9(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.9(4) . . . . ?
C4_4 C5_4 C6_4 C9_4 179.7(2) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.7(4) . . . . ?
B4 C1_4 C6_4 C5_4 178.4(2) . . . . ?
C2_4 C1_4 C6_4 C9_4 -178.0(2) . . . . ?
B4 C1_4 C6_4 C9_4 -0.4(4) . . . . ?
C6_5 C1_5 C2_5 C3_5 -1.8(4) . . . . ?
B4 C1_5 C2_5 C3_5 176.0(2) . . . . ?
C6_5 C1_5 C2_5 C7_5 179.6(2) . . . . ?
B4 C1_5 C2_5 C7_5 -2.5(4) . . . . ?
C1_5 C2_5 C3_5 C4_5 2.3(4) . . . . ?
C7_5 C2_5 C3_5 C4_5 -179.1(3) . . . . ?
C2_5 C3_5 C4_5 C5_5 -1.1(4) . . . . ?
C2_5 C3_5 C4_5 C8_5 176.5(3) . . . . ?
C3_5 C4_5 C5_5 C6_5 -0.6(5) . . . . ?
C8_5 C4_5 C5_5 C6_5 -178.1(3) . . . . ?
C4_5 C5_5 C6_5 C1_5 1.0(5) . . . . ?
C4_5 C5_5 C6_5 C9_5 178.1(3) . . . . ?
C2_5 C1_5 C6_5 C5_5 0.2(4) . . . . ?
B4 C1_5 C6_5 C5_5 -177.6(3) . . . . ?
C2_5 C1_5 C6_5 C9_5 -176.8(3) . . . . ?
B4 C1_5 C6_5 C9_5 5.4(4) . . . . ?
C1 N1 B1 C5 2.0(4) . . . . ?
C2 N1 B1 C5 -174.9(3) . . . . ?
C1 N1 B1 B2 179.7(3) . . . . ?
C2 N1 B1 B2 2.8(4) . . . . ?
C4 N2 B2 C7 2.6(4) . . . . ?
C3 N2 B2 C7 -179.0(2) . . . . ?
C4 N2 B2 B1 -177.4(2) . . . . ?
C3 N2 B2 B1 1.0(4) . . . . ?
N1 B1 B2 N2 -104.3(3) . . . . ?
C5 B1 B2 N2 73.5(3) . . . . ?
N1 B1 B2 C7 75.7(3) . . . . ?
C5 B1 B2 C7 -106.5(3) . . . . ?
C2_3 C1_3 B3 C6 56.7(3) . . . . ?
C6_3 C1_3 B3 C6 -123.3(3) . . . . ?
C2_3 C1_3 B3 C1_2 -122.3(3) . . . . ?
C6_3 C1_3 B3 C1_2 57.8(3) . . . . ?
C2_2 C1_2 B3 C6 47.0(3) . . . . ?
C6_2 C1_2 B3 C6 -130.5(3) . . . . ?
C2_2 C1_2 B3 C1_3 -134.0(3) . . . . ?
C6_2 C1_2 B3 C1_3 48.5(3) . . . . ?
C6_5 C1_5 B4 C8 56.9(4) . . . . ?
C2_5 C1_5 B4 C8 -120.9(3) . . . . ?
C6_5 C1_5 B4 C1_4 -123.6(3) . . . . ?
C2_5 C1_5 B4 C1_4 58.6(4) . . . . ?
C6_4 C1_4 B4 C8 -117.9(3) . . . . ?
C2_4 C1_4 B4 C8 59.7(3) . . . . ?
C6_4 C1_4 B4 C1_5 62.6(3) . . . . ?
C2_4 C1_4 B4 C1_5 -119.8(3) . . . . ?
N1 B1 C5 C6 -91.2(4) . . . . ?
B2 B1 C5 C6 91.1(3) . . . . ?
B1 C5 C6 C9 4.7(4) . . . . ?
B1 C5 C6 B3 -179.4(3) . . . . ?
C1_3 B3 C6 C5 -156.3(2) . . . . ?
C1_2 B3 C6 C5 22.7(4) . . . . ?
C1_3 B3 C6 C9 19.5(4) . . . . ?
C1_2 B3 C6 C9 -161.5(2) . . . . ?
N2 B2 C7 C8 -94.2(3) . . . . ?
B1 B2 C7 C8 85.8(3) . . . . ?
B2 C7 C8 C10 4.1(4) . . . . ?
B2 C7 C8 B4 -178.6(3) . . . . ?
C1_5 B4 C8 C7 21.5(4) . . . . ?
C1_4 B4 C8 C7 -158.1(2) . . . . ?
C1_5 B4 C8 C10 -161.2(2) . . . . ?
C1_4 B4 C8 C10 19.3(4) . . . . ?

_refine_diff_density_max         0.225
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.053



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_FaSc075_a
_database_code_depnum_ccdc_archive 'CCDC 2124012'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT222_FaSc075_a           
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range       10.0 Ratio
RESPONSE: boron-bound H atom freely refined
;
_vrf_PLAT245_FaSc075_a           
;
PROBLEM: U(iso) H1_61     Smaller than U(eq) B1_61     by      0.030 Ang**2
RESPONSE: boron-bound H atom freely refined
;
_vrf_PLAT911_FaSc075_a           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         39 Report
RESPONSE: Reflections affected by beamstop
;
_audit_creation_method           'CIF-fill 1.2x (K.Radacki, 2005-21)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        6(H)
_chemical_name_common            (IiPr)BHEt(NMe2)
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H28 B N3'
_chemical_formula_sum            'C13 H28 B N3'
_chemical_formula_weight         237.19

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.72540(10)
_cell_length_b                   18.0882(4)
_cell_length_c                   20.4041(3)
_cell_angle_alpha                105.493(2)
_cell_angle_beta                 92.5810(10)
_cell_angle_gamma                91.617(2)
_cell_volume                     3097.44(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28719
_cell_measurement_theta_min      2.2250
_cell_measurement_theta_max      74.8650


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.451
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Numerical 
absorption correction based on gaussian integration over a multifaceted 
crystal model Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 1 0.0481
-1 1 -1 0.0481
1 0 -1 0.1109
-1 0 1 0.1109
0 -1 1 0.0829
0 1 -1 0.0829
1 -1 -1 0.1049
-1 1 1 0.1049
0 -1 0 0.0898
0 1 0 0.0898
0 -1 -1 0.1015
0 1 1 0.1015

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω    100.00 132.00   0.50    0.08    --   85.25  43.00-110.16   64
   2  ω    101.00 134.00   0.50    0.08    --   85.25  51.00 -18.57   66
   3  ω     99.00 125.00   0.50    0.08    --   85.25  51.00  38.87   52
   4  ω    106.00 136.00   0.50    0.08    --   85.25  43.00 179.55   60
   5  ω    101.00 134.00   0.50    0.08    --   85.25  45.00  60.36   66
   6  ω    104.00 137.00   0.50    0.08    --   85.25  37.00 -49.75   66
   7  ω     93.00 118.00   0.50    0.08    --   82.36  15.00   0.00   50
   8  ω     66.00 116.00   0.50    0.08    --   82.36  15.00 -30.00  100
   9  ω     67.00 116.00   0.50    0.08    --   82.36  15.00-150.00   98
  10  ω     67.00 112.00   0.50    0.08    --   82.36  15.00-180.00   90
  11  ω     39.00  65.00   0.50    0.08    --   82.00 -68.00   9.68   52
  12  ω     58.00  92.00   0.50    0.08    --   85.25-119.00  87.98   68
  13  ω     38.00  64.00   0.50    0.08    --   85.25-124.00  52.31   52
  14  ω     38.00  64.00   0.50    0.08    --   85.25-113.00 -48.77   52
  15  ω     58.00  84.00   0.50    0.08    --   85.25-122.00 -31.17   52
  16  ω     57.00 100.00   0.50    0.08    --   85.25-114.00 -88.51   86
  17  ω     53.00  79.00   0.50    0.08    --   85.25-119.00-135.61   52
  18  ω     38.00  99.00   0.50    0.08    --   85.25-119.00-105.53  122
  19  ω     75.00 100.00   0.50    0.08    --   85.25-113.00 -48.77   50
  20  ω     74.00 100.00   0.50    0.08    --   82.36-112.00-150.00   52
  21  ω     45.00  94.00   0.50    0.08    --   85.25-113.00 105.05   98
  22  ω     74.00 100.00   0.50    0.08    --   85.25-113.00 127.37   52
  23  ω     38.00  63.00   0.50    0.08    --   85.25-113.00 127.37   50
  24  ω     34.00 100.00   0.50    0.08    --   82.36-112.00  90.00  132
  25  ω     51.00 100.00   0.50    0.08    --   82.36-112.00  60.00   98
  26  ω     74.00  99.00   0.50    0.08    --   85.25-104.00 143.78   50
  27  ω     42.00 100.00   0.50    0.08    --   82.36-112.00 -30.00  116
  28  ω     48.00 100.00   0.50    0.08    --   82.36-112.00-120.00  104
  29  ω     74.00 100.00   0.50    0.08    --   82.36-112.00 -60.00   52
  30  ω     47.00  97.00   0.50    0.08    --   85.25-103.00 -32.14  100
  31  ω     40.00  99.00   0.50    0.08    --   85.25-107.00  -9.56  118
  32  ω     49.00  95.00   0.50    0.08    --   85.25 -99.00-168.02   92
  33  ω     49.00  99.00   0.50    0.08    --   85.25-104.00   5.64  100
  34  ω     42.00  94.00   0.50    0.08    --   85.25 -98.00 -64.31  104
  35  ω     42.00  67.00   0.50    0.08    --   85.25-100.00  82.93   50
  36  ω     46.00  73.00   0.50    0.08    --   85.25-104.00 143.78   54
  37  ω     41.00  98.00   0.50    0.08    --   85.25-103.00 177.19  114
  38  ω     42.00  67.00   0.50    0.08    --   85.25 -98.00 111.00   50
  39  ω     28.00  79.00   0.50    0.08    --   70.94 -95.00  30.00  102
  40  ω     48.00  89.00   0.50    0.08    --   85.25 -89.00   4.27   82
  41  ω     28.00  79.00   0.50    0.08    --   70.94 -95.00 -30.00  102
  42  ω     40.00  74.00   0.50    0.08    --   82.36 -95.00 -90.00   68
  43  ω     50.00  76.00   0.50    0.08    --   85.25 -82.00-179.60   52
  44  ω     28.00  79.00   0.50    0.08    --   70.94 -95.00-150.00  102
  45  ω     46.00  71.00   0.50    0.08    --   85.25 -83.00 -74.33   50
  46  ω     53.00  80.00   0.50    0.08    --   85.25 -82.00 127.43   54
  47  ω    104.00 130.00   0.50    0.08    --   85.25 113.00 169.20   52
  48  ω    101.00 134.00   0.50    0.08    --   85.25 117.00 146.84   66
  49  ω     95.00 133.00   0.50    0.08    --   85.25 129.00 -48.78   76
  50  ω    107.00 133.00   0.50    0.08    --   85.25 116.00  -3.51   52
  51  ω     96.00 123.00   0.50    0.08    --   85.25 133.00 -83.03   54
  52  ω    103.00 130.00   0.50    0.08    --   85.25 119.00-160.25   54
  53  ω     96.00 129.00   0.50    0.08    --   85.25 126.00-151.65   66
  54  ω    -96.00 -58.00   0.50    0.08    --  -46.00 -43.00 132.99   76
  55  ω   -124.00 -95.00   0.50    0.08    --  -79.50 -65.00 106.46   58
  56  ω   -124.00 -92.00   0.50    0.08    --  -79.50 -63.00  83.58   64
  57  ω   -110.00 -75.00   0.50    0.08    --  -62.00 -51.00 109.98   70
  58  ω   -128.00 -93.00   0.50    0.08    --  -79.50 -50.00 -16.60   70
  59  ω   -111.00 -76.00   0.50    0.08    --  -62.00 -49.00  15.14   70
  60  ω   -103.00 -68.00   0.50    0.08    --  -54.00 -49.00  49.82   70
  61  ω   -123.00 -88.00   0.50    0.08    --  -74.00 -47.00  -2.80   70
  62  ω   -111.00 -76.00   0.50    0.08    --  -62.00 -47.00-113.42   70
  63  ω   -130.00 -91.00   0.50    0.08    --  -79.50 -39.00-130.35   78
  64  ω   -112.00 -75.00   0.50    0.08    --  -62.00 -46.00-154.14   74
  65  ω    -97.00 -28.00   0.50    0.08    --  -76.34 112.00-120.00  138
  66  ω   -100.00 -31.00   0.50    0.08    --  -79.50 113.00  94.32  138
  67  ω   -124.00 -87.00   0.50    0.08    --  -74.00 -45.00 179.95   74
  68  ω   -128.00 -94.00   0.50    0.08    --  -79.50-119.00 169.61   68
  69  ω   -128.00 -93.00   0.50    0.08    --  -79.50-120.00  -0.44   70

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            60988
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.250
_diffrn_reflns_theta_max         70.070
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11722
_reflns_number_gt                9226
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
The asymmetric unit contains 4 crystallographically distinct molecules of the compounds, with different orientations of the ethyl substituent and different degrees of disorder.

RESI 2 and 3 MAIN are not disordered.

RESI 1: The BHEt(NMe2) unit (RESI 7 and 71 BNCH) and one half of the IiPr ligand (N2, C8 > C12, RESI 8 and 81 IrPr) were modelled as twofold disordered in a 93:7 ratio.
1,2- and 1,3-distances in both parts of the disorder were restrained to similarity with SAME. ADPs were restrained to similarity with SIMU 0.005.

RESI 4: The BHEt(NMe2) unit (RESI 9 and 91 BNCH) and one half of the IiPr ligand (N2, C8 > C12, RESI 5 and 51 IrPr) were modelled as twofold disordered in a 83:17 ratio.
1,2- and 1,3-distances in both parts of the disorder were restrained to similarity with SAME. ADPs were restrained to similarity with SIMU 0.006 (RESI BCNH) and SIMU 0.003 (RESI IiPr), respectively.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0957P)²+0.7658P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11722
_refine_ls_number_parameters     898
_refine_ls_number_restraints     738
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1619
_refine_ls_wR_factor_gt          0.1472
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
B1_7 B 0.2510(2) 0.05683(12) 0.62752(11) 0.0344(4) Uani 0.931(2) 1 d D U P A 1
H1_7 H 0.367(2) 0.0797(11) 0.6127(11) 0.037(5) Uiso 0.931(2) 1 d . . P A 1
N1_7 N 0.26039(16) 0.06291(9) 0.70455(8) 0.0368(3) Uani 0.931(2) 1 d D U P A 1
C1_7 C 0.3713(2) 0.01126(11) 0.72151(10) 0.0414(4) Uani 0.931(2) 1 d D U P A 1
H1A_7 H 0.375631 0.017351 0.770759 0.062 Uiso 0.931(2) 1 calc R U P A 1
H1B_7 H 0.472848 0.023583 0.707647 0.062 Uiso 0.931(2) 1 calc R U P A 1
H1C_7 H 0.339923 -0.041898 0.697548 0.062 Uiso 0.931(2) 1 calc R U P A 1
C2_7 C 0.3023(2) 0.14082(13) 0.74491(10) 0.0438(4) Uani 0.931(2) 1 d D U P A 1
H2A_7 H 0.302606 0.143097 0.793448 0.066 Uiso 0.931(2) 1 calc R U P A 1
H2B_7 H 0.227718 0.176196 0.734629 0.066 Uiso 0.931(2) 1 calc R U P A 1
H2C_7 H 0.404898 0.155569 0.733815 0.066 Uiso 0.931(2) 1 calc R U P A 1
C5_7 C 0.21026(19) -0.03111(10) 0.57823(10) 0.0396(4) Uani 0.931(2) 1 d D U P A
1
H5A_7 H 0.155730 -0.060908 0.604955 0.047 Uiso 0.931(2) 1 calc R U P A 1
H5AB_7 H 0.139447 -0.027748 0.539934 0.047 Uiso 0.931(2) 1 calc R U P A 1
C6_7 C 0.3508(2) -0.07487(11) 0.54909(10) 0.0467(5) Uani 0.931(2) 1 d D U P A 1
H6A_7 H 0.317763 -0.126484 0.521562 0.070 Uiso 0.931(2) 1 calc R U P A 1
H6B_7 H 0.421691 -0.078803 0.586550 0.070 Uiso 0.931(2) 1 calc R U P A 1
H6C_7 H 0.402845 -0.047282 0.520552 0.070 Uiso 0.931(2) 1 calc R U P A 1
B1_71 B 0.249(3) 0.0827(11) 0.6580(11) 0.0390(17) Uani 0.069(2) 1 d D U P A 2
H1_71 H 0.352425 0.094388 0.642830 0.10(16) Uiso 0.069(2) 1 calc R . P A 2
N1_71 N 0.261(2) 0.1011(13) 0.7357(10) 0.0438(19) Uani 0.069(2) 1 d D U P A 2
C1_71 C 0.376(3) 0.0598(15) 0.7656(13) 0.051(3) Uani 0.069(2) 1 d D U P A 2
H1A_71 H 0.402759 0.088688 0.812827 0.077 Uiso 0.069(2) 1 calc R U P A 2
H1B_71 H 0.468213 0.054573 0.739285 0.077 Uiso 0.069(2) 1 calc R U P A 2
H1C_71 H 0.333495 0.008785 0.764546 0.077 Uiso 0.069(2) 1 calc R U P A 2
C2_71 C 0.267(4) 0.1815(13) 0.7705(14) 0.058(4) Uani 0.069(2) 1 d D U P A 2
H2A_71 H 0.218839 0.189130 0.814152 0.088 Uiso 0.069(2) 1 calc R U P A 2
H2B_71 H 0.211567 0.209501 0.742451 0.088 Uiso 0.069(2) 1 calc R U P A 2
H2C_71 H 0.374122 0.200654 0.778533 0.088 Uiso 0.069(2) 1 calc R U P A 2
C5_71 C 0.211(2) -0.0087(11) 0.6269(11) 0.0360(16) Uani 0.069(2) 1 d D U P A 2
H5A_71 H 0.104310 -0.022239 0.635073 0.043 Uiso 0.069(2) 1 calc R U P A 2
H5AB_71 H 0.225235 -0.024546 0.577275 0.043 Uiso 0.069(2) 1 calc R U P A 2
C6_71 C 0.327(3) -0.0478(14) 0.6653(14) 0.051(4) Uani 0.069(2) 1 d D U P A 2
H6A_71 H 0.319315 -0.103505 0.645547 0.076 Uiso 0.069(2) 1 calc R U P A 2
H6B_71 H 0.304607 -0.035707 0.713540 0.076 Uiso 0.069(2) 1 calc R U P A 2
H6C_71 H 0.431875 -0.028751 0.661181 0.076 Uiso 0.069(2) 1 calc R U P A 2
N3_1 N 0.13194(14) 0.16674(7) 0.57606(7) 0.0330(3) Uani 1 1 d . . . . .
C7_1 C 0.11991(17) 0.11453(9) 0.61262(8) 0.0335(3) Uani 1 1 d . . . . .
C9_1 C -0.00509(18) 0.20221(9) 0.57301(8) 0.0365(3) Uani 1 1 d . . . . .
H9_1 H -0.024810 0.241486 0.551157 0.044 Uiso 1 1 calc R U . A 1
N2_8 N -0.0274(2) 0.11710(9) 0.63109(8) 0.0326(4) Uani 0.931(2) 1 d D U P A 1
C8_8 C -0.1055(3) 0.17057(11) 0.60691(11) 0.0353(5) Uani 0.931(2) 1 d D U P A 1
H8_8 H -0.210075 0.182702 0.613015 0.042 Uiso 0.931(2) 1 calc R U P A 1
C10_8 C -0.0994(2) 0.06574(11) 0.66756(10) 0.0361(4) Uani 0.931(2) 1 d D U P A
1
H10_8 H -0.018110 0.033483 0.680361 0.043 Uiso 0.931(2) 1 calc R U P A 1
C11_8 C -0.2199(2) 0.01276(13) 0.62042(12) 0.0447(5) Uani 0.931(2) 1 d D U P A
1
H11A_8 H -0.261831 -0.023914 0.643363 0.067 Uiso 0.931(2) 1 calc R U P A 1
H11B_8 H -0.172850 -0.015204 0.578766 0.067 Uiso 0.931(2) 1 calc R U P A 1
H11C_8 H -0.302801 0.043212 0.608742 0.067 Uiso 0.931(2) 1 calc R U P A 1
C12_8 C -0.1655(2) 0.11284(14) 0.73243(11) 0.0453(5) Uani 0.931(2) 1 d D U P A
1
H12A_8 H -0.206970 0.078364 0.757664 0.068 Uiso 0.931(2) 1 calc R U P A 1
H12B_8 H -0.247778 0.143684 0.720843 0.068 Uiso 0.931(2) 1 calc R U P A 1
H12C_8 H -0.084425 0.146864 0.760662 0.068 Uiso 0.931(2) 1 calc R U P A 1
N2_81 N -0.020(3) 0.1360(14) 0.6498(13) 0.0341(15) Uani 0.069(2) 1 d D U P A 2
C8_81 C -0.086(4) 0.1904(17) 0.6214(18) 0.0340(19) Uani 0.069(2) 1 d D U P A 2
H8_81 H -0.177496 0.215542 0.635609 0.041 Uiso 0.069(2) 1 calc R U P A 2
C10_81 C -0.100(3) 0.0931(13) 0.6924(12) 0.0352(17) Uani 0.069(2) 1 d D U P A 2
H10_81 H -0.021127 0.062799 0.709924 0.042 Uiso 0.069(2) 1 calc R U P A 2
C11_81 C -0.214(3) 0.0373(16) 0.6470(13) 0.041(3) Uani 0.069(2) 1 d D U P A 2
H11A_81 H -0.259130 0.004091 0.672547 0.061 Uiso 0.069(2) 1 calc R U P A 2
H11B_81 H -0.162700 0.005849 0.608055 0.061 Uiso 0.069(2) 1 calc R U P A 2
H11C_81 H -0.295076 0.065428 0.630677 0.061 Uiso 0.069(2) 1 calc R U P A 2
C12_81 C -0.161(3) 0.1487(15) 0.7525(12) 0.041(4) Uani 0.069(2) 1 d D U P A 2
H12A_81 H -0.190446 0.121632 0.785969 0.061 Uiso 0.069(2) 1 calc R U P A 2
H12B_81 H -0.251422 0.172351 0.737633 0.061 Uiso 0.069(2) 1 calc R U P A 2
H12C_81 H -0.082094 0.188728 0.773196 0.061 Uiso 0.069(2) 1 calc R U P A 2
C14_1 C 0.2293(2) 0.20252(11) 0.47661(9) 0.0464(4) Uani 1 1 d . . . . .
H14A_1 H 0.321128 0.202585 0.450698 0.070 Uiso 1 1 calc R U . . .
H14B_1 H 0.185542 0.253388 0.486629 0.070 Uiso 1 1 calc R U . . .
H14C_1 H 0.153370 0.164069 0.449755 0.070 Uiso 1 1 calc R U . . .
C15_1 C 0.3707(2) 0.24705(11) 0.59135(9) 0.0480(4) Uani 1 1 d . . . . .
H15A_1 H 0.465564 0.255365 0.569862 0.072 Uiso 1 1 calc R U . . .
H15B_1 H 0.396111 0.232616 0.633435 0.072 Uiso 1 1 calc R U . . .
H15C_1 H 0.314009 0.294417 0.602002 0.072 Uiso 1 1 calc R U . . .
C13_1 C 0.27239(17) 0.18315(9) 0.54295(8) 0.0356(3) Uani 1 1 d . . . . .
H13_1 H 0.333150 0.135754 0.532032 0.043 Uiso 1 1 calc R U . . .
N1_2 N 0.27622(14) 0.20286(7) 0.10435(6) 0.0319(3) Uani 1 1 d . . . . .
C1_2 C 0.13922(19) 0.24687(10) 0.10678(9) 0.0441(4) Uani 1 1 d . . . . .
H1A_2 H 0.168529 0.300704 0.110966 0.066 Uiso 1 1 calc R U . . .
H1B_2 H 0.081756 0.243459 0.146113 0.066 Uiso 1 1 calc R U . . .
H1C_2 H 0.074795 0.226187 0.064891 0.066 Uiso 1 1 calc R U . . .
B1_2 B 0.23930(18) 0.11719(10) 0.09825(8) 0.0294(3) Uani 1 1 d . . . . .
H1_2 H 0.1557(19) 0.0910(10) 0.0513(9) 0.040(5) Uiso 1 1 d . . . . .
N2_2 N 0.02773(12) 0.05967(7) 0.16513(6) 0.0272(3) Uani 1 1 d . . . . .
C2_2 C 0.36762(18) 0.21451(10) 0.05002(8) 0.0387(4) Uani 1 1 d . . . . .
H2A_2 H 0.466425 0.190443 0.051686 0.058 Uiso 1 1 calc R U . . .
H2B_2 H 0.385286 0.269662 0.055697 0.058 Uiso 1 1 calc R U . . .
H2C_2 H 0.312888 0.191295 0.005978 0.058 Uiso 1 1 calc R U . . .
N3_2 N 0.18156(13) 0.14563(7) 0.23082(6) 0.0272(3) Uani 1 1 d . . . . .
C5_2 C 0.39264(16) 0.06645(9) 0.09377(8) 0.0335(3) Uani 1 1 d . . . . .
H5A_2 H 0.440038 0.064807 0.050247 0.040 Uiso 1 1 calc R U . . .
H5AB_2 H 0.467283 0.093267 0.131110 0.040 Uiso 1 1 calc R U . . .
C6_2 C 0.36628(18) -0.01583(9) 0.09816(9) 0.0393(4) Uani 1 1 d . . . . .
H6A_2 H 0.462839 -0.042560 0.091486 0.059 Uiso 1 1 calc R U . . .
H6B_2 H 0.289125 -0.042584 0.062746 0.059 Uiso 1 1 calc R U . . .
H6C_2 H 0.329939 -0.015166 0.143053 0.059 Uiso 1 1 calc R U . . .
C7_2 C 0.14796(15) 0.10884(8) 0.16453(7) 0.0268(3) Uani 1 1 d . . . . .
C8_2 C -0.01344(16) 0.06611(8) 0.23108(7) 0.0299(3) Uani 1 1 d . . . . .
H8_2 H -0.094177 0.038089 0.244663 0.036 Uiso 1 1 calc R U . . .
C9_2 C 0.08318(16) 0.11980(8) 0.27225(7) 0.0295(3) Uani 1 1 d . . . . .
H9_2 H 0.083824 0.136775 0.320531 0.035 Uiso 1 1 calc R U . . .
C10_2 C -0.05390(15) 0.00688(8) 0.10462(7) 0.0299(3) Uani 1 1 d . . . . .
H10_2 H 0.008497 0.004710 0.064274 0.036 Uiso 1 1 calc R U . . .
C11_2 C -0.20770(17) 0.03858(10) 0.09194(9) 0.0420(4) Uani 1 1 d . . . . .
H11A_2 H -0.261051 0.004209 0.051448 0.063 Uiso 1 1 calc R U . . .
H11B_2 H -0.191884 0.089606 0.084688 0.063 Uiso 1 1 calc R U . . .
H11C_2 H -0.269821 0.042466 0.131467 0.063 Uiso 1 1 calc R U . . .
C12_2 C -0.0677(2) -0.07350(9) 0.11409(9) 0.0424(4) Uani 1 1 d . . . . .
H12A_2 H -0.116144 -0.108627 0.072742 0.064 Uiso 1 1 calc R U . . .
H12B_2 H -0.130683 -0.072919 0.152797 0.064 Uiso 1 1 calc R U . . .
H12C_2 H 0.034725 -0.090811 0.122856 0.064 Uiso 1 1 calc R U . . .
C14_2 C 0.26230(18) 0.27368(9) 0.30385(8) 0.0365(3) Uani 1 1 d . . . . .
H14A_2 H 0.350957 0.309509 0.319726 0.055 Uiso 1 1 calc R U . . .
H14B_2 H 0.215489 0.262374 0.343048 0.055 Uiso 1 1 calc R U . . .
H14C_2 H 0.186799 0.296840 0.279213 0.055 Uiso 1 1 calc R U . . .
C15_2 C 0.43411(16) 0.16106(9) 0.29108(8) 0.0344(3) Uani 1 1 d . . . . .
H15A_2 H 0.522786 0.196608 0.307956 0.052 Uiso 1 1 calc R U . . .
H15B_2 H 0.467079 0.115074 0.258043 0.052 Uiso 1 1 calc R U . . .
H15C_2 H 0.389609 0.146413 0.329283 0.052 Uiso 1 1 calc R U . . .
C13_2 C 0.31427(15) 0.20002(8) 0.25683(7) 0.0291(3) Uani 1 1 d . . . . .
H13_2 H 0.360791 0.212779 0.217086 0.035 Uiso 1 1 calc R U . . .
B1_3 B 0.75302(18) 0.39317(9) 0.39963(8) 0.0279(3) Uani 1 1 d . . . . .
H1_3 H 0.8363(18) 0.4168(10) 0.4468(9) 0.037(4) Uiso 1 1 d . . . . .
C1_3 C 0.61691(17) 0.29560(9) 0.44467(8) 0.0353(3) Uani 1 1 d . . . . .
H1A_3 H 0.595965 0.240466 0.437834 0.053 Uiso 1 1 calc R U . . .
H1B_3 H 0.519749 0.321238 0.443566 0.053 Uiso 1 1 calc R U . . .
H1C_3 H 0.672096 0.317057 0.488911 0.053 Uiso 1 1 calc R U . . .
N1_3 N 0.71010(13) 0.30749(7) 0.39092(6) 0.0298(3) Uani 1 1 d . . . . .
C2_3 C 0.84345(18) 0.26100(9) 0.38731(9) 0.0400(4) Uani 1 1 d . . . . .
H2A_3 H 0.810213 0.207171 0.380651 0.060 Uiso 1 1 calc R U . . .
H2B_3 H 0.907023 0.278666 0.429811 0.060 Uiso 1 1 calc R U . . .
H2C_3 H 0.903370 0.265693 0.349030 0.060 Uiso 1 1 calc R U . . .
N2_3 N 0.96759(12) 0.45177(7) 0.33524(6) 0.0268(3) Uani 1 1 d . . . . .
N3_3 N 0.81278(13) 0.36822(7) 0.26728(6) 0.0273(3) Uani 1 1 d . . . . .
C5_3 C 0.60386(16) 0.44657(8) 0.40629(8) 0.0317(3) Uani 1 1 d . . . . .
H5A_3 H 0.530361 0.423761 0.367229 0.038 Uiso 1 1 calc R U . . .
H5AB_3 H 0.552894 0.444772 0.448251 0.038 Uiso 1 1 calc R U . . .
C6_3 C 0.63664(17) 0.53081(9) 0.40853(8) 0.0368(3) Uani 1 1 d . . . . .
H6A_3 H 0.541441 0.558641 0.415939 0.055 Uiso 1 1 calc R U . . .
H6B_3 H 0.676964 0.533927 0.365243 0.055 Uiso 1 1 calc R U . . .
H6C_3 H 0.712496 0.553811 0.445830 0.055 Uiso 1 1 calc R U . . .
C7_3 C 0.84557(15) 0.40298(8) 0.33407(7) 0.0260(3) Uani 1 1 d . . . . .
C8_3 C 1.01085(16) 0.44684(8) 0.26980(7) 0.0296(3) Uani 1 1 d . . . . .
H8_3 H 1.093139 0.474879 0.257320 0.036 Uiso 1 1 calc R U . . .
C9_3 C 0.91366(16) 0.39456(8) 0.22719(7) 0.0302(3) Uani 1 1 d . . . . .
H9_3 H 0.914232 0.378804 0.178899 0.036 Uiso 1 1 calc R U . . .
C10_3 C 1.04890(15) 0.50259(8) 0.39676(7) 0.0281(3) Uani 1 1 d . . . . .
H10_3 H 0.987935 0.501973 0.436972 0.034 Uiso 1 1 calc R U . . .
C11_3 C 1.05920(18) 0.58464(8) 0.39069(8) 0.0355(3) Uani 1 1 d . . . . .
H11A_3 H 1.111511 0.618018 0.431967 0.053 Uiso 1 1 calc R U . . .
H11B_3 H 0.955558 0.602396 0.385149 0.053 Uiso 1 1 calc R U . . .
H11C_3 H 1.117177 0.586313 0.351039 0.053 Uiso 1 1 calc R U . . .
C12_3 C 1.20518(17) 0.47138(9) 0.40714(8) 0.0360(3) Uani 1 1 d . . . . .
H12A_3 H 1.258405 0.504372 0.448370 0.054 Uiso 1 1 calc R U . . .
H12B_3 H 1.266002 0.470445 0.367729 0.054 Uiso 1 1 calc R U . . .
H12C_3 H 1.192037 0.419162 0.412036 0.054 Uiso 1 1 calc R U . . .
C13_3 C 0.67985(15) 0.31454(8) 0.23947(7) 0.0295(3) Uani 1 1 d . . . . .
H13_3 H 0.629779 0.301941 0.278512 0.035 Uiso 1 1 calc R U . . .
C14_3 C 0.56376(17) 0.35355(9) 0.20364(8) 0.0362(3) Uani 1 1 d . . . . .
H14A_3 H 0.474529 0.318492 0.186413 0.054 Uiso 1 1 calc R U . . .
H14B_3 H 0.610996 0.367155 0.165532 0.054 Uiso 1 1 calc R U . . .
H14C_3 H 0.530880 0.400181 0.235868 0.054 Uiso 1 1 calc R U . . .
C15_3 C 0.73258(18) 0.24035(9) 0.19303(8) 0.0372(3) Uani 1 1 d . . . . .
H15A_3 H 0.643792 0.204780 0.176485 0.056 Uiso 1 1 calc R U . . .
H15B_3 H 0.806208 0.217046 0.218413 0.056 Uiso 1 1 calc R U . . .
H15C_3 H 0.781782 0.251330 0.154233 0.056 Uiso 1 1 calc R U . . .
B1_6 B 0.2494(4) 0.58048(17) 0.15645(14) 0.0353(6) Uani 0.832(3) 1 d D U P B 1
H1_6 H 0.372(2) 0.6027(13) 0.1419(12) 0.043(6) Uiso 0.832(3) 1 d . . P B 1
N1_6 N 0.2568(3) 0.59603(13) 0.23524(11) 0.0361(5) Uani 0.832(3) 1 d D U P B 1
C1_6 C 0.2855(5) 0.67721(18) 0.26922(17) 0.0455(7) Uani 0.832(3) 1 d D U P B 1
H1A_6 H 0.293443 0.684613 0.318637 0.068 Uiso 0.832(3) 1 calc R U P B 1
H1B_6 H 0.200720 0.706525 0.257464 0.068 Uiso 0.832(3) 1 calc R U P B 1
H1C_6 H 0.381728 0.695129 0.254440 0.068 Uiso 0.832(3) 1 calc R U P B 1
C2_6 C 0.3776(3) 0.55318(16) 0.25819(14) 0.0458(6) Uani 0.832(3) 1 d D U P B 1
H2A_6 H 0.384371 0.566538 0.308082 0.069 Uiso 0.832(3) 1 calc R U P B 1
H2B_6 H 0.476010 0.566217 0.241815 0.069 Uiso 0.832(3) 1 calc R U P B 1
H2C_6 H 0.353748 0.498004 0.240111 0.069 Uiso 0.832(3) 1 calc R U P B 1
C5_6 C 0.2087(3) 0.49106(15) 0.11735(14) 0.0459(6) Uani 0.832(3) 1 d D U P B 1
H5A_6 H 0.283219 0.458754 0.133641 0.055 Uiso 0.832(3) 1 calc R U P B 1
H5AB_6 H 0.105259 0.476820 0.129218 0.055 Uiso 0.832(3) 1 calc R U P B 1
C6_6 C 0.2123(4) 0.47385(16) 0.03961(14) 0.0708(8) Uani 0.832(3) 1 d D U P B 1
H6A_6 H 0.189731 0.418942 0.018959 0.106 Uiso 0.832(3) 1 calc R U P B 1
H6B_6 H 0.314261 0.487976 0.027417 0.106 Uiso 0.832(3) 1 calc R U P B 1
H6C_6 H 0.135016 0.503628 0.022795 0.106 Uiso 0.832(3) 1 calc R U P B 1
B1_61 B 0.242(3) 0.5680(9) 0.1362(7) 0.0401(17) Uani 0.168(3) 1 d D U P B 2
H1_61 H 0.343128 0.584055 0.122158 0.01(2) Uiso 0.168(3) 1 calc R . P B 2
N1_61 N 0.2555(15) 0.5762(7) 0.2122(6) 0.0433(17) Uani 0.168(3) 1 d D U P B 2
C1_61 C 0.296(2) 0.6523(9) 0.2540(8) 0.042(3) Uani 0.168(3) 1 d D U P B 2
H1A_61 H 0.309124 0.651294 0.301714 0.063 Uiso 0.168(3) 1 calc R U P B 2
H1B_61 H 0.213359 0.686687 0.249426 0.063 Uiso 0.168(3) 1 calc R U P B 2
H1C_61 H 0.391442 0.670779 0.239453 0.063 Uiso 0.168(3) 1 calc R U P B 2
C2_61 C 0.3644(14) 0.5204(8) 0.2262(8) 0.055(3) Uani 0.168(3) 1 d D U P B 2
H2A_61 H 0.353367 0.515876 0.272585 0.082 Uiso 0.168(3) 1 calc R U P B 2
H2B_61 H 0.469610 0.538161 0.221772 0.082 Uiso 0.168(3) 1 calc R U P B 2
H2C_61 H 0.342377 0.470234 0.193562 0.082 Uiso 0.168(3) 1 calc R U P B 2
C5_61 C 0.1949(15) 0.4831(8) 0.0889(7) 0.0459(19) Uani 0.168(3) 1 d D U P B 2
H5A_61 H 0.144273 0.452807 0.116281 0.055 Uiso 0.168(3) 1 calc R U P B 2
H5AB_61 H 0.121390 0.486570 0.051544 0.055 Uiso 0.168(3) 1 calc R U P B 2
C6_61 C 0.3407(14) 0.4424(7) 0.0585(6) 0.058(3) Uani 0.168(3) 1 d D U P B 2
H6A_61 H 0.310169 0.393514 0.025464 0.088 Uiso 0.168(3) 1 calc R U P B 2
H6B_61 H 0.406883 0.432800 0.095231 0.088 Uiso 0.168(3) 1 calc R U P B 2
H6C_61 H 0.396847 0.475308 0.035811 0.088 Uiso 0.168(3) 1 calc R U P B 2
N3_4 N 0.13645(15) 0.68170(8) 0.09145(7) 0.0378(3) Uani 1 1 d . U . . .
C7_4 C 0.11944(17) 0.63356(9) 0.13175(8) 0.0352(3) Uani 1 1 d . . . . .
C9_4 C 0.00171(19) 0.71846(10) 0.08552(9) 0.0408(4) Uani 1 1 d . . . . .
H9_4 H -0.014041 0.755782 0.061061 0.049 Uiso 1 1 calc R U . B 1
C13_5 C 0.2774(10) 0.6933(4) 0.0575(4) 0.0434(7) Uani 0.832(3) 1 d . U P B 1
H13A_5 H 0.345344 0.650095 0.058928 0.052 Uiso 0.832(3) 1 calc R U P B 1
C14_5 C 0.3627(3) 0.76787(16) 0.09791(14) 0.0573(7) Uani 0.832(3) 1 d . U P B 1
H14A_5 H 0.458235 0.774513 0.076265 0.086 Uiso 0.832(3) 1 calc R U P B 1
H14B_5 H 0.386556 0.765381 0.144645 0.086 Uiso 0.832(3) 1 calc R U P B 1
H14C_5 H 0.297822 0.811419 0.098674 0.086 Uiso 0.832(3) 1 calc R U P B 1
C15_5 C 0.2460(5) 0.6906(2) -0.0156(2) 0.0597(9) Uani 0.832(3) 1 d . U P B 1
H15A_5 H 0.343036 0.687274 -0.038388 0.090 Uiso 0.832(3) 1 calc R U P B 1
H15B_5 H 0.195103 0.737195 -0.018754 0.090 Uiso 0.832(3) 1 calc R U P B 1
H15C_5 H 0.179283 0.645471 -0.037603 0.090 Uiso 0.832(3) 1 calc R U P B 1
C13_51 C 0.287(5) 0.702(2) 0.063(2) 0.0451(11) Uani 0.168(3) 1 d . U P B 2
H13A_51 H 0.380087 0.679984 0.079948 0.054 Uiso 0.168(3) 1 calc R U P B 2
C14_51 C 0.2981(16) 0.7881(8) 0.0731(7) 0.0583(19) Uani 0.168(3) 1 d . U P B 2
H14A_51 H 0.398398 0.802764 0.059543 0.087 Uiso 0.168(3) 1 calc R U P B 2
H14B_51 H 0.286373 0.814365 0.121153 0.087 Uiso 0.168(3) 1 calc R U P B 2
H14C_51 H 0.216648 0.802960 0.045042 0.087 Uiso 0.168(3) 1 calc R U P B 2
C15_51 C 0.237(3) 0.6635(10) -0.0198(11) 0.051(2) Uani 0.168(3) 1 d . U P B 2
H15A_51 H 0.315621 0.677716 -0.047534 0.076 Uiso 0.168(3) 1 calc R U P B 2
H15B_51 H 0.138153 0.682985 -0.030861 0.076 Uiso 0.168(3) 1 calc R U P B 2
H15C_51 H 0.227891 0.607456 -0.029360 0.076 Uiso 0.168(3) 1 calc R U P B 2
N2_9 N -0.0271(4) 0.64212(16) 0.15213(12) 0.0320(6) Uani 0.832(3) 1 d D U P B 1
C8_9 C -0.1033(8) 0.6915(3) 0.1209(4) 0.0386(9) Uani 0.832(3) 1 d D U P B 1
H8_9 H -0.208325 0.703693 0.123983 0.046 Uiso 0.832(3) 1 calc R U P B 1
C10_9 C -0.1039(3) 0.59786(14) 0.19359(12) 0.0316(5) Uani 0.832(3) 1 d D U P B
1
H10_9 H -0.025009 0.567666 0.210961 0.038 Uiso 0.832(3) 1 calc R U P B 1
C11_9 C -0.2245(4) 0.5418(2) 0.14932(15) 0.0409(7) Uani 0.832(3) 1 d D U P B 1
H11A_9 H -0.271642 0.510864 0.176376 0.061 Uiso 0.832(3) 1 calc R U P B 1
H11B_9 H -0.175952 0.508081 0.110726 0.061 Uiso 0.832(3) 1 calc R U P B 1
H11C_9 H -0.303693 0.570504 0.132350 0.061 Uiso 0.832(3) 1 calc R U P B 1
C12_9 C -0.1736(4) 0.65168(18) 0.25439(16) 0.0389(7) Uani 0.832(3) 1 d D U P B
1
H12A_9 H -0.216340 0.621760 0.283345 0.058 Uiso 0.832(3) 1 calc R U P B 1
H12B_9 H -0.255395 0.679629 0.238329 0.058 Uiso 0.832(3) 1 calc R U P B 1
H12C_9 H -0.093934 0.688320 0.280667 0.058 Uiso 0.832(3) 1 calc R U P B 1
N2_91 N -0.034(2) 0.6311(10) 0.1374(8) 0.0344(14) Uani 0.168(3) 1 d D U P B 2
C8_91 C -0.089(4) 0.6989(14) 0.1280(19) 0.0359(19) Uani 0.168(3) 1 d D U P B 2
H8_91 H -0.175102 0.725616 0.148140 0.043 Uiso 0.168(3) 1 calc R U P B 2
C10_91 C -0.112(2) 0.5806(8) 0.1740(7) 0.0348(15) Uani 0.168(3) 1 d D U P B 2
H10_91 H -0.031282 0.547285 0.185968 0.042 Uiso 0.168(3) 1 calc R U P B 2
C11_91 C -0.229(2) 0.5283(11) 0.1272(8) 0.044(3) Uani 0.168(3) 1 d D U P B 2
H11A_91 H -0.275033 0.493175 0.150809 0.066 Uiso 0.168(3) 1 calc R U P B 2
H11B_91 H -0.180280 0.498577 0.086776 0.066 Uiso 0.168(3) 1 calc R U P B 2
H11C_91 H -0.309446 0.558792 0.113490 0.066 Uiso 0.168(3) 1 calc R U P B 2
C12_91 C -0.163(2) 0.6294(10) 0.2393(8) 0.040(3) Uani 0.168(3) 1 d D U P B 2
H12A_91 H -0.212092 0.596755 0.264506 0.060 Uiso 0.168(3) 1 calc R U P B 2
H12B_91 H -0.237550 0.665425 0.229894 0.060 Uiso 0.168(3) 1 calc R U P B 2
H12C_91 H -0.074832 0.658042 0.266537 0.060 Uiso 0.168(3) 1 calc R U P B 2


_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
B1_7 N1_7 1.544(2) . ?
B1_7 C7_1 1.642(2) . ?
B1_7 C5_7 1.658(3) . ?
B1_7 H1_7 1.166(18) . ?
N1_7 C2_7 1.457(3) . ?
N1_7 C1_7 1.457(2) . ?
C1_7 H1A_7 0.9800 . ?
C1_7 H1B_7 0.9800 . ?
C1_7 H1C_7 0.9800 . ?
C2_7 H2A_7 0.9800 . ?
C2_7 H2B_7 0.9800 . ?
C2_7 H2C_7 0.9800 . ?
C5_7 C6_7 1.534(2) . ?
C5_7 H5A_7 0.9900 . ?
C5_7 H5AB_7 0.9900 . ?
C6_7 H6A_7 0.9800 . ?
C6_7 H6B_7 0.9800 . ?
C6_7 H6C_7 0.9800 . ?
B1_71 N1_71 1.528(15) . ?
B1_71 C5_71 1.623(16) . ?
B1_71 C7_1 1.64(2) . ?
B1_71 H1_71 1.0000 . ?
N1_71 C2_71 1.436(15) . ?
N1_71 C1_71 1.471(15) . ?
C1_71 H1A_71 0.9800 . ?
C1_71 H1B_71 0.9800 . ?
C1_71 H1C_71 0.9800 . ?
C2_71 H2A_71 0.9800 . ?
C2_71 H2B_71 0.9800 . ?
C2_71 H2C_71 0.9800 . ?
C5_71 C6_71 1.552(15) . ?
C5_71 H5A_71 0.9900 . ?
C5_71 H5AB_71 0.9900 . ?
C6_71 H6A_71 0.9800 . ?
C6_71 H6B_71 0.9800 . ?
C6_71 H6C_71 0.9800 . ?
N3_1 C7_1 1.3554(18) . ?
N3_1 C9_1 1.3794(19) . ?
N3_1 C13_1 1.4857(18) . ?
C7_1 N2_8 1.354(2) . ?
C7_1 N2_81 1.47(2) . ?
C9_1 C8_81 1.30(4) . ?
C9_1 C8_8 1.346(3) . ?
C9_1 H9_1 0.9500 . ?
N2_8 C8_8 1.381(2) . ?
N2_8 C10_8 1.480(2) . ?
C8_8 H8_8 0.9500 . ?
C10_8 C12_8 1.518(3) . ?
C10_8 C11_8 1.520(3) . ?
C10_8 H10_8 1.0000 . ?
C11_8 H11A_8 0.9800 . ?
C11_8 H11B_8 0.9800 . ?
C11_8 H11C_8 0.9800 . ?
C12_8 H12A_8 0.9800 . ?
C12_8 H12B_8 0.9800 . ?
C12_8 H12C_8 0.9800 . ?
N2_81 C8_81 1.392(16) . ?
N2_81 C10_81 1.490(15) . ?
C8_81 H8_81 0.9500 . ?
C10_81 C11_81 1.493(16) . ?
C10_81 C12_81 1.496(16) . ?
C10_81 H10_81 1.0000 . ?
C11_81 H11A_81 0.9800 . ?
C11_81 H11B_81 0.9800 . ?
C11_81 H11C_81 0.9800 . ?
C12_81 H12A_81 0.9800 . ?
C12_81 H12B_81 0.9800 . ?
C12_81 H12C_81 0.9800 . ?
C14_1 C13_1 1.520(2) . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 C13_1 1.518(2) . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C13_1 H13_1 1.0000 . ?
N1_2 C1_2 1.450(2) . ?
N1_2 C2_2 1.4504(18) . ?
N1_2 B1_2 1.545(2) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
B1_2 C5_2 1.636(2) . ?
B1_2 C7_2 1.6390(19) . ?
B1_2 H1_2 1.161(17) . ?
N2_2 C7_2 1.3587(17) . ?
N2_2 C8_2 1.3840(17) . ?
N2_2 C10_2 1.4819(17) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
N3_2 C7_2 1.3530(18) . ?
N3_2 C9_2 1.3868(17) . ?
N3_2 C13_2 1.4805(17) . ?
C5_2 C6_2 1.526(2) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5AB_2 0.9900 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C8_2 C9_2 1.347(2) . ?
C8_2 H8_2 0.9500 . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.513(2) . ?
C10_2 C12_2 1.519(2) . ?
C10_2 H10_2 1.0000 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C14_2 C13_2 1.514(2) . ?
C14_2 H14A_2 0.9800 . ?
C14_2 H14B_2 0.9800 . ?
C14_2 H14C_2 0.9800 . ?
C15_2 C13_2 1.522(2) . ?
C15_2 H15A_2 0.9800 . ?
C15_2 H15B_2 0.9800 . ?
C15_2 H15C_2 0.9800 . ?
C13_2 H13_2 1.0000 . ?
B1_3 N1_3 1.5452(19) . ?
B1_3 C5_3 1.632(2) . ?
B1_3 C7_3 1.6397(19) . ?
B1_3 H1_3 1.156(17) . ?
C1_3 N1_3 1.4515(17) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
N1_3 C2_3 1.4478(19) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
N2_3 C7_3 1.3588(17) . ?
N2_3 C8_3 1.3846(17) . ?
N2_3 C10_3 1.4801(17) . ?
N3_3 C7_3 1.3534(18) . ?
N3_3 C9_3 1.3858(17) . ?
N3_3 C13_3 1.4808(17) . ?
C5_3 C6_3 1.531(2) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5AB_3 0.9900 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C8_3 C9_3 1.348(2) . ?
C8_3 H8_3 0.9500 . ?
C9_3 H9_3 0.9500 . ?
C10_3 C12_3 1.5181(19) . ?
C10_3 C11_3 1.522(2) . ?
C10_3 H10_3 1.0000 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
C13_3 C15_3 1.518(2) . ?
C13_3 C14_3 1.519(2) . ?
C13_3 H13_3 1.0000 . ?
C14_3 H14A_3 0.9800 . ?
C14_3 H14B_3 0.9800 . ?
C14_3 H14C_3 0.9800 . ?
C15_3 H15A_3 0.9800 . ?
C15_3 H15B_3 0.9800 . ?
C15_3 H15C_3 0.9800 . ?
B1_6 N1_6 1.554(3) . ?
B1_6 C5_6 1.622(3) . ?
B1_6 C7_4 1.652(4) . ?
B1_6 H1_6 1.21(2) . ?
N1_6 C1_6 1.456(3) . ?
N1_6 C2_6 1.459(3) . ?
C1_6 H1A_6 0.9800 . ?
C1_6 H1B_6 0.9800 . ?
C1_6 H1C_6 0.9800 . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C5_6 C6_6 1.535(3) . ?
C5_6 H5A_6 0.9900 . ?
C5_6 H5AB_6 0.9900 . ?
C6_6 H6A_6 0.9800 . ?
C6_6 H6B_6 0.9800 . ?
C6_6 H6C_6 0.9800 . ?
B1_61 N1_61 1.517(13) . ?
B1_61 C5_61 1.611(14) . ?
B1_61 C7_4 1.636(19) . ?
B1_61 H1_61 1.0000 . ?
N1_61 C1_61 1.435(12) . ?
N1_61 C2_61 1.479(13) . ?
C1_61 H1A_61 0.9800 . ?
C1_61 H1B_61 0.9800 . ?
C1_61 H1C_61 0.9800 . ?
C2_61 H2A_61 0.9800 . ?
C2_61 H2B_61 0.9800 . ?
C2_61 H2C_61 0.9800 . ?
C5_61 C6_61 1.557(13) . ?
C5_61 H5A_61 0.9900 . ?
C5_61 H5AB_61 0.9900 . ?
C6_61 H6A_61 0.9800 . ?
C6_61 H6B_61 0.9800 . ?
C6_61 H6C_61 0.9800 . ?
N3_4 C7_4 1.3576(19) . ?
N3_4 C9_4 1.383(2) . ?
N3_4 C13_5 1.475(8) . ?
N3_4 C13_51 1.53(4) . ?
C7_4 N2_91 1.35(2) . ?
C7_4 N2_9 1.363(4) . ?
C9_4 C8_91 1.31(4) . ?
C9_4 C8_9 1.350(8) . ?
C9_4 H9_4 0.9500 . ?
C13_5 C15_5 1.491(10) . ?
C13_5 C14_5 1.532(6) . ?
C13_5 H13A_5 1.0000 . ?
C14_5 H14A_5 0.9800 . ?
C14_5 H14B_5 0.9800 . ?
C14_5 H14C_5 0.9800 . ?
C15_5 H15A_5 0.9800 . ?
C15_5 H15B_5 0.9800 . ?
C15_5 H15C_5 0.9800 . ?
C13_51 C14_51 1.52(4) . ?
C13_51 C15_51 1.68(5) . ?
C13_51 H13A_51 1.0000 . ?
C14_51 H14A_51 0.9800 . ?
C14_51 H14B_51 0.9800 . ?
C14_51 H14C_51 0.9800 . ?
C15_51 H15A_51 0.9800 . ?
C15_51 H15B_51 0.9800 . ?
C15_51 H15C_51 0.9800 . ?
N2_9 C8_9 1.393(4) . ?
N2_9 C10_9 1.479(3) . ?
C8_9 H8_9 0.9500 . ?
C10_9 C12_9 1.521(3) . ?
C10_9 C11_9 1.522(3) . ?
C10_9 H10_9 1.0000 . ?
C11_9 H11A_9 0.9800 . ?
C11_9 H11B_9 0.9800 . ?
C11_9 H11C_9 0.9800 . ?
C12_9 H12A_9 0.9800 . ?
C12_9 H12B_9 0.9800 . ?
C12_9 H12C_9 0.9800 . ?
N2_91 C8_91 1.388(15) . ?
N2_91 C10_91 1.491(13) . ?
C8_91 H8_91 0.9500 . ?
C10_91 C12_91 1.485(13) . ?
C10_91 C11_91 1.495(13) . ?
C10_91 H10_91 1.0000 . ?
C11_91 H11A_91 0.9800 . ?
C11_91 H11B_91 0.9800 . ?
C11_91 H11C_91 0.9800 . ?
C12_91 H12A_91 0.9800 . ?
C12_91 H12B_91 0.9800 . ?
C12_91 H12C_91 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
N1_7 B1_7 C7_1 108.45(14) . . ?
N1_7 B1_7 C5_7 114.30(14) . . ?
C7_1 B1_7 C5_7 109.17(14) . . ?
N1_7 B1_7 H1_7 109.0(10) . . ?
C7_1 B1_7 H1_7 106.2(9) . . ?
C5_7 B1_7 H1_7 109.4(10) . . ?
C2_7 N1_7 C1_7 108.48(15) . . ?
C2_7 N1_7 B1_7 111.66(14) . . ?
C1_7 N1_7 B1_7 111.70(14) . . ?
N1_7 C1_7 H1A_7 109.5 . . ?
N1_7 C1_7 H1B_7 109.5 . . ?
H1A_7 C1_7 H1B_7 109.5 . . ?
N1_7 C1_7 H1C_7 109.5 . . ?
H1A_7 C1_7 H1C_7 109.5 . . ?
H1B_7 C1_7 H1C_7 109.5 . . ?
N1_7 C2_7 H2A_7 109.5 . . ?
N1_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2B_7 109.5 . . ?
N1_7 C2_7 H2C_7 109.5 . . ?
H2A_7 C2_7 H2C_7 109.5 . . ?
H2B_7 C2_7 H2C_7 109.5 . . ?
C6_7 C5_7 B1_7 114.34(14) . . ?
C6_7 C5_7 H5A_7 108.7 . . ?
B1_7 C5_7 H5A_7 108.7 . . ?
C6_7 C5_7 H5AB_7 108.7 . . ?
B1_7 C5_7 H5AB_7 108.7 . . ?
H5A_7 C5_7 H5AB_7 107.6 . . ?
C5_7 C6_7 H6A_7 109.5 . . ?
C5_7 C6_7 H6B_7 109.5 . . ?
H6A_7 C6_7 H6B_7 109.5 . . ?
C5_7 C6_7 H6C_7 109.5 . . ?
H6A_7 C6_7 H6C_7 109.5 . . ?
H6B_7 C6_7 H6C_7 109.5 . . ?
N1_71 B1_71 C5_71 108.8(15) . . ?
N1_71 B1_71 C7_1 125.6(17) . . ?
C5_71 B1_71 C7_1 98.5(13) . . ?
N1_71 B1_71 H1_71 107.5 . . ?
C5_71 B1_71 H1_71 107.5 . . ?
C7_1 B1_71 H1_71 107.5 . . ?
C2_71 N1_71 C1_71 111.4(18) . . ?
C2_71 N1_71 B1_71 114.9(17) . . ?
C1_71 N1_71 B1_71 116.5(17) . . ?
N1_71 C1_71 H1A_71 109.5 . . ?
N1_71 C1_71 H1B_71 109.5 . . ?
H1A_71 C1_71 H1B_71 109.5 . . ?
N1_71 C1_71 H1C_71 109.5 . . ?
H1A_71 C1_71 H1C_71 109.5 . . ?
H1B_71 C1_71 H1C_71 109.5 . . ?
N1_71 C2_71 H2A_71 109.5 . . ?
N1_71 C2_71 H2B_71 109.5 . . ?
H2A_71 C2_71 H2B_71 109.5 . . ?
N1_71 C2_71 H2C_71 109.5 . . ?
H2A_71 C2_71 H2C_71 109.5 . . ?
H2B_71 C2_71 H2C_71 109.5 . . ?
C6_71 C5_71 B1_71 104.7(14) . . ?
C6_71 C5_71 H5A_71 110.8 . . ?
B1_71 C5_71 H5A_71 110.8 . . ?
C6_71 C5_71 H5AB_71 110.8 . . ?
B1_71 C5_71 H5AB_71 110.8 . . ?
H5A_71 C5_71 H5AB_71 108.9 . . ?
C5_71 C6_71 H6A_71 109.5 . . ?
C5_71 C6_71 H6B_71 109.5 . . ?
H6A_71 C6_71 H6B_71 109.5 . . ?
C5_71 C6_71 H6C_71 109.5 . . ?
H6A_71 C6_71 H6C_71 109.5 . . ?
H6B_71 C6_71 H6C_71 109.5 . . ?
C7_1 N3_1 C9_1 110.68(12) . . ?
C7_1 N3_1 C13_1 124.94(13) . . ?
C9_1 N3_1 C13_1 124.38(12) . . ?
N2_8 C7_1 N3_1 104.81(14) . . ?
N3_1 C7_1 N2_81 103.2(9) . . ?
N3_1 C7_1 B1_71 131.0(9) . . ?
N2_81 C7_1 B1_71 111.8(14) . . ?
N2_8 C7_1 B1_7 127.19(14) . . ?
N3_1 C7_1 B1_7 127.91(13) . . ?
C8_81 C9_1 N3_1 107.1(14) . . ?
C8_8 C9_1 N3_1 106.95(15) . . ?
C8_8 C9_1 H9_1 126.5 . . ?
N3_1 C9_1 H9_1 126.5 . . ?
C7_1 N2_8 C8_8 110.77(16) . . ?
C7_1 N2_8 C10_8 125.03(16) . . ?
C8_8 N2_8 C10_8 124.04(16) . . ?
C9_1 C8_8 N2_8 106.78(18) . . ?
C9_1 C8_8 H8_8 126.6 . . ?
N2_8 C8_8 H8_8 126.6 . . ?
N2_8 C10_8 C12_8 110.10(15) . . ?
N2_8 C10_8 C11_8 109.51(15) . . ?
C12_8 C10_8 C11_8 112.37(15) . . ?
N2_8 C10_8 H10_8 108.3 . . ?
C12_8 C10_8 H10_8 108.3 . . ?
C11_8 C10_8 H10_8 108.3 . . ?
C10_8 C11_8 H11A_8 109.5 . . ?
C10_8 C11_8 H11B_8 109.5 . . ?
H11A_8 C11_8 H11B_8 109.5 . . ?
C10_8 C11_8 H11C_8 109.5 . . ?
H11A_8 C11_8 H11C_8 109.5 . . ?
H11B_8 C11_8 H11C_8 109.5 . . ?
C10_8 C12_8 H12A_8 109.5 . . ?
C10_8 C12_8 H12B_8 109.5 . . ?
H12A_8 C12_8 H12B_8 109.5 . . ?
C10_8 C12_8 H12C_8 109.5 . . ?
H12A_8 C12_8 H12C_8 109.5 . . ?
H12B_8 C12_8 H12C_8 109.5 . . ?
C8_81 N2_81 C7_1 105(2) . . ?
C8_81 N2_81 C10_81 126(2) . . ?
C7_1 N2_81 C10_81 127.1(19) . . ?
C9_1 C8_81 N2_81 111(3) . . ?
C9_1 C8_81 H8_81 124.5 . . ?
N2_81 C8_81 H8_81 124.5 . . ?
N2_81 C10_81 C11_81 107.8(17) . . ?
N2_81 C10_81 C12_81 109.5(16) . . ?
C11_81 C10_81 C12_81 116.3(19) . . ?
N2_81 C10_81 H10_81 107.7 . . ?
C11_81 C10_81 H10_81 107.7 . . ?
C12_81 C10_81 H10_81 107.7 . . ?
C10_81 C11_81 H11A_81 109.5 . . ?
C10_81 C11_81 H11B_81 109.5 . . ?
H11A_81 C11_81 H11B_81 109.5 . . ?
C10_81 C11_81 H11C_81 109.5 . . ?
H11A_81 C11_81 H11C_81 109.5 . . ?
H11B_81 C11_81 H11C_81 109.5 . . ?
C10_81 C12_81 H12A_81 109.5 . . ?
C10_81 C12_81 H12B_81 109.5 . . ?
H12A_81 C12_81 H12B_81 109.5 . . ?
C10_81 C12_81 H12C_81 109.5 . . ?
H12A_81 C12_81 H12C_81 109.5 . . ?
H12B_81 C12_81 H12C_81 109.5 . . ?
C13_1 C14_1 H14A_1 109.5 . . ?
C13_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C13_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C13_1 C15_1 H15A_1 109.5 . . ?
C13_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C13_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
N3_1 C13_1 C15_1 110.29(13) . . ?
N3_1 C13_1 C14_1 110.26(13) . . ?
C15_1 C13_1 C14_1 111.77(14) . . ?
N3_1 C13_1 H13_1 108.1 . . ?
C15_1 C13_1 H13_1 108.1 . . ?
C14_1 C13_1 H13_1 108.1 . . ?
C1_2 N1_2 C2_2 108.86(12) . . ?
C1_2 N1_2 B1_2 112.54(12) . . ?
C2_2 N1_2 B1_2 112.91(12) . . ?
N1_2 C1_2 H1A_2 109.5 . . ?
N1_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
N1_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
N1_2 B1_2 C5_2 113.08(11) . . ?
N1_2 B1_2 C7_2 109.77(12) . . ?
C5_2 B1_2 C7_2 107.88(12) . . ?
N1_2 B1_2 H1_2 110.3(9) . . ?
C5_2 B1_2 H1_2 109.9(9) . . ?
C7_2 B1_2 H1_2 105.6(8) . . ?
C7_2 N2_2 C8_2 110.78(12) . . ?
C7_2 N2_2 C10_2 126.13(11) . . ?
C8_2 N2_2 C10_2 123.07(11) . . ?
N1_2 C2_2 H2A_2 109.5 . . ?
N1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
N1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C7_2 N3_2 C9_2 110.61(11) . . ?
C7_2 N3_2 C13_2 125.20(11) . . ?
C9_2 N3_2 C13_2 123.91(12) . . ?
C6_2 C5_2 B1_2 115.62(12) . . ?
C6_2 C5_2 H5A_2 108.4 . . ?
B1_2 C5_2 H5A_2 108.4 . . ?
C6_2 C5_2 H5AB_2 108.4 . . ?
B1_2 C5_2 H5AB_2 108.4 . . ?
H5A_2 C5_2 H5AB_2 107.4 . . ?
C5_2 C6_2 H6A_2 109.5 . . ?
C5_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C5_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
N3_2 C7_2 N2_2 104.91(11) . . ?
N3_2 C7_2 B1_2 127.70(12) . . ?
N2_2 C7_2 B1_2 127.27(12) . . ?
C9_2 C8_2 N2_2 106.68(12) . . ?
C9_2 C8_2 H8_2 126.7 . . ?
N2_2 C8_2 H8_2 126.7 . . ?
C8_2 C9_2 N3_2 107.02(12) . . ?
C8_2 C9_2 H9_2 126.5 . . ?
N3_2 C9_2 H9_2 126.5 . . ?
N2_2 C10_2 C11_2 109.37(12) . . ?
N2_2 C10_2 C12_2 110.07(12) . . ?
C11_2 C10_2 C12_2 112.91(13) . . ?
N2_2 C10_2 H10_2 108.1 . . ?
C11_2 C10_2 H10_2 108.1 . . ?
C12_2 C10_2 H10_2 108.1 . . ?
C10_2 C11_2 H11A_2 109.5 . . ?
C10_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C10_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C10_2 C12_2 H12A_2 109.5 . . ?
C10_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C10_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C13_2 C14_2 H14A_2 109.5 . . ?
C13_2 C14_2 H14B_2 109.5 . . ?
H14A_2 C14_2 H14B_2 109.5 . . ?
C13_2 C14_2 H14C_2 109.5 . . ?
H14A_2 C14_2 H14C_2 109.5 . . ?
H14B_2 C14_2 H14C_2 109.5 . . ?
C13_2 C15_2 H15A_2 109.5 . . ?
C13_2 C15_2 H15B_2 109.5 . . ?
H15A_2 C15_2 H15B_2 109.5 . . ?
C13_2 C15_2 H15C_2 109.5 . . ?
H15A_2 C15_2 H15C_2 109.5 . . ?
H15B_2 C15_2 H15C_2 109.5 . . ?
N3_2 C13_2 C14_2 110.47(11) . . ?
N3_2 C13_2 C15_2 109.10(11) . . ?
C14_2 C13_2 C15_2 112.72(12) . . ?
N3_2 C13_2 H13_2 108.1 . . ?
C14_2 C13_2 H13_2 108.1 . . ?
C15_2 C13_2 H13_2 108.1 . . ?
N1_3 B1_3 C5_3 113.03(11) . . ?
N1_3 B1_3 C7_3 109.94(11) . . ?
C5_3 B1_3 C7_3 107.89(11) . . ?
N1_3 B1_3 H1_3 110.6(8) . . ?
C5_3 B1_3 H1_3 109.1(8) . . ?
C7_3 B1_3 H1_3 106.0(8) . . ?
N1_3 C1_3 H1A_3 109.5 . . ?
N1_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
N1_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C2_3 N1_3 C1_3 108.77(12) . . ?
C2_3 N1_3 B1_3 112.62(11) . . ?
C1_3 N1_3 B1_3 112.58(11) . . ?
N1_3 C2_3 H2A_3 109.5 . . ?
N1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
N1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C7_3 N2_3 C8_3 110.66(12) . . ?
C7_3 N2_3 C10_3 126.22(11) . . ?
C8_3 N2_3 C10_3 123.10(11) . . ?
C7_3 N3_3 C9_3 110.69(11) . . ?
C7_3 N3_3 C13_3 125.36(11) . . ?
C9_3 N3_3 C13_3 123.75(12) . . ?
C6_3 C5_3 B1_3 115.82(11) . . ?
C6_3 C5_3 H5A_3 108.3 . . ?
B1_3 C5_3 H5A_3 108.3 . . ?
C6_3 C5_3 H5AB_3 108.3 . . ?
B1_3 C5_3 H5AB_3 108.3 . . ?
H5A_3 C5_3 H5AB_3 107.4 . . ?
C5_3 C6_3 H6A_3 109.5 . . ?
C5_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C5_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
N3_3 C7_3 N2_3 104.97(11) . . ?
N3_3 C7_3 B1_3 128.07(12) . . ?
N2_3 C7_3 B1_3 126.86(12) . . ?
C9_3 C8_3 N2_3 106.78(12) . . ?
C9_3 C8_3 H8_3 126.6 . . ?
N2_3 C8_3 H8_3 126.6 . . ?
C8_3 C9_3 N3_3 106.92(12) . . ?
C8_3 C9_3 H9_3 126.5 . . ?
N3_3 C9_3 H9_3 126.5 . . ?
N2_3 C10_3 C12_3 109.33(11) . . ?
N2_3 C10_3 C11_3 110.04(11) . . ?
C12_3 C10_3 C11_3 112.73(12) . . ?
N2_3 C10_3 H10_3 108.2 . . ?
C12_3 C10_3 H10_3 108.2 . . ?
C11_3 C10_3 H10_3 108.2 . . ?
C10_3 C11_3 H11A_3 109.5 . . ?
C10_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C10_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C10_3 C12_3 H12A_3 109.5 . . ?
C10_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C10_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
N3_3 C13_3 C15_3 110.54(11) . . ?
N3_3 C13_3 C14_3 109.56(11) . . ?
C15_3 C13_3 C14_3 112.41(12) . . ?
N3_3 C13_3 H13_3 108.1 . . ?
C15_3 C13_3 H13_3 108.1 . . ?
C14_3 C13_3 H13_3 108.1 . . ?
C13_3 C14_3 H14A_3 109.5 . . ?
C13_3 C14_3 H14B_3 109.5 . . ?
H14A_3 C14_3 H14B_3 109.5 . . ?
C13_3 C14_3 H14C_3 109.5 . . ?
H14A_3 C14_3 H14C_3 109.5 . . ?
H14B_3 C14_3 H14C_3 109.5 . . ?
C13_3 C15_3 H15A_3 109.5 . . ?
C13_3 C15_3 H15B_3 109.5 . . ?
H15A_3 C15_3 H15B_3 109.5 . . ?
C13_3 C15_3 H15C_3 109.5 . . ?
H15A_3 C15_3 H15C_3 109.5 . . ?
H15B_3 C15_3 H15C_3 109.5 . . ?
N1_6 B1_6 C5_6 112.7(2) . . ?
N1_6 B1_6 C7_4 110.45(19) . . ?
C5_6 B1_6 C7_4 108.6(2) . . ?
N1_6 B1_6 H1_6 106.4(12) . . ?
C5_6 B1_6 H1_6 112.5(12) . . ?
C7_4 B1_6 H1_6 106.1(10) . . ?
C1_6 N1_6 C2_6 108.3(2) . . ?
C1_6 N1_6 B1_6 111.7(2) . . ?
C2_6 N1_6 B1_6 111.1(2) . . ?
N1_6 C1_6 H1A_6 109.5 . . ?
N1_6 C1_6 H1B_6 109.5 . . ?
H1A_6 C1_6 H1B_6 109.5 . . ?
N1_6 C1_6 H1C_6 109.5 . . ?
H1A_6 C1_6 H1C_6 109.5 . . ?
H1B_6 C1_6 H1C_6 109.5 . . ?
N1_6 C2_6 H2A_6 109.5 . . ?
N1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
N1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
C6_6 C5_6 B1_6 113.2(2) . . ?
C6_6 C5_6 H5A_6 108.9 . . ?
B1_6 C5_6 H5A_6 108.9 . . ?
C6_6 C5_6 H5AB_6 108.9 . . ?
B1_6 C5_6 H5AB_6 108.9 . . ?
H5A_6 C5_6 H5AB_6 107.8 . . ?
C5_6 C6_6 H6A_6 109.5 . . ?
C5_6 C6_6 H6B_6 109.5 . . ?
H6A_6 C6_6 H6B_6 109.5 . . ?
C5_6 C6_6 H6C_6 109.5 . . ?
H6A_6 C6_6 H6C_6 109.5 . . ?
H6B_6 C6_6 H6C_6 109.5 . . ?
N1_61 B1_61 C5_61 115.7(12) . . ?
N1_61 B1_61 C7_4 101.7(10) . . ?
C5_61 B1_61 C7_4 114.9(12) . . ?
N1_61 B1_61 H1_61 108.0 . . ?
C5_61 B1_61 H1_61 108.0 . . ?
C7_4 B1_61 H1_61 108.0 . . ?
C1_61 N1_61 C2_61 110.9(11) . . ?
C1_61 N1_61 B1_61 115.3(11) . . ?
C2_61 N1_61 B1_61 109.4(11) . . ?
N1_61 C1_61 H1A_61 109.5 . . ?
N1_61 C1_61 H1B_61 109.5 . . ?
H1A_61 C1_61 H1B_61 109.5 . . ?
N1_61 C1_61 H1C_61 109.5 . . ?
H1A_61 C1_61 H1C_61 109.5 . . ?
H1B_61 C1_61 H1C_61 109.5 . . ?
N1_61 C2_61 H2A_61 109.5 . . ?
N1_61 C2_61 H2B_61 109.5 . . ?
H2A_61 C2_61 H2B_61 109.5 . . ?
N1_61 C2_61 H2C_61 109.5 . . ?
H2A_61 C2_61 H2C_61 109.5 . . ?
H2B_61 C2_61 H2C_61 109.5 . . ?
C6_61 C5_61 B1_61 109.9(11) . . ?
C6_61 C5_61 H5A_61 109.7 . . ?
B1_61 C5_61 H5A_61 109.7 . . ?
C6_61 C5_61 H5AB_61 109.7 . . ?
B1_61 C5_61 H5AB_61 109.7 . . ?
H5A_61 C5_61 H5AB_61 108.2 . . ?
C5_61 C6_61 H6A_61 109.5 . . ?
C5_61 C6_61 H6B_61 109.5 . . ?
H6A_61 C6_61 H6B_61 109.5 . . ?
C5_61 C6_61 H6C_61 109.5 . . ?
H6A_61 C6_61 H6C_61 109.5 . . ?
H6B_61 C6_61 H6C_61 109.5 . . ?
C7_4 N3_4 C9_4 110.64(13) . . ?
C7_4 N3_4 C13_5 125.4(4) . . ?
C9_4 N3_4 C13_5 123.9(4) . . ?
C7_4 N3_4 C13_51 126(2) . . ?
C9_4 N3_4 C13_51 123.0(19) . . ?
N2_91 C7_4 N3_4 102.2(7) . . ?
N3_4 C7_4 N2_9 105.00(18) . . ?
N2_91 C7_4 B1_61 128.4(10) . . ?
N3_4 C7_4 B1_61 123.1(7) . . ?
N3_4 C7_4 B1_6 128.48(17) . . ?
N2_9 C7_4 B1_6 126.4(2) . . ?
C8_91 C9_4 N3_4 105.2(12) . . ?
C8_9 C9_4 N3_4 107.3(2) . . ?
C8_9 C9_4 H9_4 126.4 . . ?
N3_4 C9_4 H9_4 126.4 . . ?
N3_4 C13_5 C15_5 112.4(6) . . ?
N3_4 C13_5 C14_5 109.5(5) . . ?
C15_5 C13_5 C14_5 112.7(5) . . ?
N3_4 C13_5 H13A_5 107.3 . . ?
C15_5 C13_5 H13A_5 107.3 . . ?
C14_5 C13_5 H13A_5 107.3 . . ?
C13_5 C14_5 H14A_5 109.5 . . ?
C13_5 C14_5 H14B_5 109.5 . . ?
H14A_5 C14_5 H14B_5 109.5 . . ?
C13_5 C14_5 H14C_5 109.5 . . ?
H14A_5 C14_5 H14C_5 109.5 . . ?
H14B_5 C14_5 H14C_5 109.5 . . ?
C13_5 C15_5 H15A_5 109.5 . . ?
C13_5 C15_5 H15B_5 109.5 . . ?
H15A_5 C15_5 H15B_5 109.5 . . ?
C13_5 C15_5 H15C_5 109.5 . . ?
H15A_5 C15_5 H15C_5 109.5 . . ?
H15B_5 C15_5 H15C_5 109.5 . . ?
C14_51 C13_51 N3_4 108(3) . . ?
C14_51 C13_51 C15_51 106(3) . . ?
N3_4 C13_51 C15_51 97(2) . . ?
C14_51 C13_51 H13A_51 114.6 . . ?
N3_4 C13_51 H13A_51 114.6 . . ?
C15_51 C13_51 H13A_51 114.6 . . ?
C13_51 C14_51 H14A_51 109.5 . . ?
C13_51 C14_51 H14B_51 109.5 . . ?
H14A_51 C14_51 H14B_51 109.5 . . ?
C13_51 C14_51 H14C_51 109.5 . . ?
H14A_51 C14_51 H14C_51 109.5 . . ?
H14B_51 C14_51 H14C_51 109.5 . . ?
C13_51 C15_51 H15A_51 109.5 . . ?
C13_51 C15_51 H15B_51 109.5 . . ?
H15A_51 C15_51 H15B_51 109.5 . . ?
C13_51 C15_51 H15C_51 109.5 . . ?
H15A_51 C15_51 H15C_51 109.5 . . ?
H15B_51 C15_51 H15C_51 109.5 . . ?
C7_4 N2_9 C8_9 110.4(4) . . ?
C7_4 N2_9 C10_9 125.6(3) . . ?
C8_9 N2_9 C10_9 123.5(4) . . ?
C9_4 C8_9 N2_9 106.5(5) . . ?
C9_4 C8_9 H8_9 126.8 . . ?
N2_9 C8_9 H8_9 126.8 . . ?
N2_9 C10_9 C12_9 110.5(2) . . ?
N2_9 C10_9 C11_9 109.7(2) . . ?
C12_9 C10_9 C11_9 111.6(2) . . ?
N2_9 C10_9 H10_9 108.3 . . ?
C12_9 C10_9 H10_9 108.3 . . ?
C11_9 C10_9 H10_9 108.3 . . ?
C10_9 C11_9 H11A_9 109.5 . . ?
C10_9 C11_9 H11B_9 109.5 . . ?
H11A_9 C11_9 H11B_9 109.5 . . ?
C10_9 C11_9 H11C_9 109.5 . . ?
H11A_9 C11_9 H11C_9 109.5 . . ?
H11B_9 C11_9 H11C_9 109.5 . . ?
C10_9 C12_9 H12A_9 109.5 . . ?
C10_9 C12_9 H12B_9 109.5 . . ?
H12A_9 C12_9 H12B_9 109.5 . . ?
C10_9 C12_9 H12C_9 109.5 . . ?
H12A_9 C12_9 H12C_9 109.5 . . ?
H12B_9 C12_9 H12C_9 109.5 . . ?
C7_4 N2_91 C8_91 108(2) . . ?
C7_4 N2_91 C10_91 122.5(14) . . ?
C8_91 N2_91 C10_91 126(2) . . ?
C9_4 C8_91 N2_91 105(3) . . ?
C9_4 C8_91 H8_91 127.3 . . ?
N2_91 C8_91 H8_91 127.3 . . ?
C12_91 C10_91 N2_91 108.6(12) . . ?
C12_91 C10_91 C11_91 117.5(13) . . ?
N2_91 C10_91 C11_91 110.0(12) . . ?
C12_91 C10_91 H10_91 106.8 . . ?
N2_91 C10_91 H10_91 106.8 . . ?
C11_91 C10_91 H10_91 106.8 . . ?
C10_91 C11_91 H11A_91 109.5 . . ?
C10_91 C11_91 H11B_91 109.5 . . ?
H11A_91 C11_91 H11B_91 109.5 . . ?
C10_91 C11_91 H11C_91 109.5 . . ?
H11A_91 C11_91 H11C_91 109.5 . . ?
H11B_91 C11_91 H11C_91 109.5 . . ?
C10_91 C12_91 H12A_91 109.5 . . ?
C10_91 C12_91 H12B_91 109.5 . . ?
H12A_91 C12_91 H12B_91 109.5 . . ?
C10_91 C12_91 H12C_91 109.5 . . ?
H12A_91 C12_91 H12C_91 109.5 . . ?
H12B_91 C12_91 H12C_91 109.5 . . ?

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
C7_1 B1_7 N1_7 C2_7 -60.20(17) . . . . ?
C5_7 B1_7 N1_7 C2_7 177.77(14) . . . . ?
C7_1 B1_7 N1_7 C1_7 178.13(13) . . . . ?
C5_7 B1_7 N1_7 C1_7 56.10(18) . . . . ?
N1_7 B1_7 C5_7 C6_7 -97.49(18) . . . . ?
C7_1 B1_7 C5_7 C6_7 140.87(15) . . . . ?
C5_71 B1_71 N1_71 C2_71 -169(2) . . . . ?
C7_1 B1_71 N1_71 C2_71 -53(3) . . . . ?
C5_71 B1_71 N1_71 C1_71 58(3) . . . . ?
C7_1 B1_71 N1_71 C1_71 173.7(19) . . . . ?
N1_71 B1_71 C5_71 C6_71 -48(2) . . . . ?
C7_1 B1_71 C5_71 C6_71 179.7(17) . . . . ?
C9_1 N3_1 C7_1 N2_8 1.13(18) . . . . ?
C13_1 N3_1 C7_1 N2_8 -178.17(14) . . . . ?
C9_1 N3_1 C7_1 N2_81 -16.5(11) . . . . ?
C13_1 N3_1 C7_1 N2_81 164.1(11) . . . . ?
C9_1 N3_1 C7_1 B1_71 -151.8(10) . . . . ?
C13_1 N3_1 C7_1 B1_71 28.9(11) . . . . ?
C9_1 N3_1 C7_1 B1_7 177.73(16) . . . . ?
C13_1 N3_1 C7_1 B1_7 -1.6(3) . . . . ?
N1_71 B1_71 C7_1 N3_1 109(2) . . . . ?
C5_71 B1_71 C7_1 N3_1 -130.8(11) . . . . ?
N1_71 B1_71 C7_1 N2_81 -24(2) . . . . ?
C5_71 B1_71 C7_1 N2_81 96.8(17) . . . . ?
N1_7 B1_7 C7_1 N2_8 -52.8(2) . . . . ?
C5_7 B1_7 C7_1 N2_8 72.3(2) . . . . ?
N1_7 B1_7 C7_1 N3_1 131.34(16) . . . . ?
C5_7 B1_7 C7_1 N3_1 -103.54(18) . . . . ?
C7_1 N3_1 C9_1 C8_81 17.9(16) . . . . ?
C13_1 N3_1 C9_1 C8_81 -162.8(15) . . . . ?
C7_1 N3_1 C9_1 C8_8 -1.34(19) . . . . ?
C13_1 N3_1 C9_1 C8_8 177.97(15) . . . . ?
N3_1 C7_1 N2_8 C8_8 -0.51(18) . . . . ?
B1_7 C7_1 N2_8 C8_8 -177.14(16) . . . . ?
N3_1 C7_1 N2_8 C10_8 175.06(15) . . . . ?
B1_7 C7_1 N2_8 C10_8 -1.6(3) . . . . ?
N3_1 C9_1 C8_8 N2_8 0.96(19) . . . . ?
C7_1 N2_8 C8_8 C9_1 -0.3(2) . . . . ?
C10_8 N2_8 C8_8 C9_1 -175.91(16) . . . . ?
C7_1 N2_8 C10_8 C12_8 124.27(18) . . . . ?
C8_8 N2_8 C10_8 C12_8 -60.7(2) . . . . ?
C7_1 N2_8 C10_8 C11_8 -111.70(19) . . . . ?
C8_8 N2_8 C10_8 C11_8 63.3(2) . . . . ?
N3_1 C7_1 N2_81 C8_81 10(2) . . . . ?
B1_71 C7_1 N2_81 C8_81 154.6(19) . . . . ?
N3_1 C7_1 N2_81 C10_81 172.7(19) . . . . ?
B1_71 C7_1 N2_81 C10_81 -42(3) . . . . ?
N3_1 C9_1 C8_81 N2_81 -11(3) . . . . ?
C7_1 N2_81 C8_81 C9_1 1(3) . . . . ?
C10_81 N2_81 C8_81 C9_1 -163(2) . . . . ?
C8_81 N2_81 C10_81 C11_81 71(3) . . . . ?
C7_1 N2_81 C10_81 C11_81 -89(3) . . . . ?
C8_81 N2_81 C10_81 C12_81 -57(3) . . . . ?
C7_1 N2_81 C10_81 C12_81 143(2) . . . . ?
C7_1 N3_1 C13_1 C15_1 -90.55(18) . . . . ?
C9_1 N3_1 C13_1 C15_1 90.24(18) . . . . ?
C7_1 N3_1 C13_1 C14_1 145.53(16) . . . . ?
C9_1 N3_1 C13_1 C14_1 -33.7(2) . . . . ?
C1_2 N1_2 B1_2 C5_2 178.73(12) . . . . ?
C2_2 N1_2 B1_2 C5_2 55.00(16) . . . . ?
C1_2 N1_2 B1_2 C7_2 -60.75(16) . . . . ?
C2_2 N1_2 B1_2 C7_2 175.52(12) . . . . ?
N1_2 B1_2 C5_2 C6_2 171.40(13) . . . . ?
C7_2 B1_2 C5_2 C6_2 49.81(17) . . . . ?
C9_2 N3_2 C7_2 N2_2 -0.13(15) . . . . ?
C13_2 N3_2 C7_2 N2_2 173.96(12) . . . . ?
C9_2 N3_2 C7_2 B1_2 -176.32(13) . . . . ?
C13_2 N3_2 C7_2 B1_2 -2.2(2) . . . . ?
C8_2 N2_2 C7_2 N3_2 0.30(15) . . . . ?
C10_2 N2_2 C7_2 N3_2 178.85(12) . . . . ?
C8_2 N2_2 C7_2 B1_2 176.51(13) . . . . ?
C10_2 N2_2 C7_2 B1_2 -4.9(2) . . . . ?
N1_2 B1_2 C7_2 N3_2 -44.81(19) . . . . ?
C5_2 B1_2 C7_2 N3_2 78.81(17) . . . . ?
N1_2 B1_2 C7_2 N2_2 139.82(14) . . . . ?
C5_2 B1_2 C7_2 N2_2 -96.56(16) . . . . ?
C7_2 N2_2 C8_2 C9_2 -0.35(16) . . . . ?
C10_2 N2_2 C8_2 C9_2 -178.96(12) . . . . ?
N2_2 C8_2 C9_2 N3_2 0.26(16) . . . . ?
C7_2 N3_2 C9_2 C8_2 -0.08(16) . . . . ?
C13_2 N3_2 C9_2 C8_2 -174.26(12) . . . . ?
C7_2 N2_2 C10_2 C11_2 -104.84(15) . . . . ?
C8_2 N2_2 C10_2 C11_2 73.55(17) . . . . ?
C7_2 N2_2 C10_2 C12_2 130.56(14) . . . . ?
C8_2 N2_2 C10_2 C12_2 -51.05(17) . . . . ?
C7_2 N3_2 C13_2 C14_2 129.58(14) . . . . ?
C9_2 N3_2 C13_2 C14_2 -57.10(17) . . . . ?
C7_2 N3_2 C13_2 C15_2 -105.99(15) . . . . ?
C9_2 N3_2 C13_2 C15_2 67.34(17) . . . . ?
C5_3 B1_3 N1_3 C2_3 -178.09(12) . . . . ?
C7_3 B1_3 N1_3 C2_3 61.30(16) . . . . ?
C5_3 B1_3 N1_3 C1_3 -54.67(16) . . . . ?
C7_3 B1_3 N1_3 C1_3 -175.28(11) . . . . ?
N1_3 B1_3 C5_3 C6_3 -174.65(12) . . . . ?
C7_3 B1_3 C5_3 C6_3 -52.87(16) . . . . ?
C9_3 N3_3 C7_3 N2_3 0.39(15) . . . . ?
C13_3 N3_3 C7_3 N2_3 -174.55(12) . . . . ?
C9_3 N3_3 C7_3 B1_3 176.90(13) . . . . ?
C13_3 N3_3 C7_3 B1_3 2.0(2) . . . . ?
C8_3 N2_3 C7_3 N3_3 -0.49(15) . . . . ?
C10_3 N2_3 C7_3 N3_3 -179.00(12) . . . . ?
C8_3 N2_3 C7_3 B1_3 -177.05(13) . . . . ?
C10_3 N2_3 C7_3 B1_3 4.4(2) . . . . ?
N1_3 B1_3 C7_3 N3_3 43.38(19) . . . . ?
C5_3 B1_3 C7_3 N3_3 -80.30(17) . . . . ?
N1_3 B1_3 C7_3 N2_3 -140.84(13) . . . . ?
C5_3 B1_3 C7_3 N2_3 95.49(16) . . . . ?
C7_3 N2_3 C8_3 C9_3 0.41(16) . . . . ?
C10_3 N2_3 C8_3 C9_3 178.98(12) . . . . ?
N2_3 C8_3 C9_3 N3_3 -0.16(16) . . . . ?
C7_3 N3_3 C9_3 C8_3 -0.14(16) . . . . ?
C13_3 N3_3 C9_3 C8_3 174.89(13) . . . . ?
C7_3 N2_3 C10_3 C12_3 107.81(15) . . . . ?
C8_3 N2_3 C10_3 C12_3 -70.53(16) . . . . ?
C7_3 N2_3 C10_3 C11_3 -127.87(14) . . . . ?
C8_3 N2_3 C10_3 C11_3 53.79(17) . . . . ?
C7_3 N3_3 C13_3 C15_3 -127.35(14) . . . . ?
C9_3 N3_3 C13_3 C15_3 58.35(18) . . . . ?
C7_3 N3_3 C13_3 C14_3 108.24(15) . . . . ?
C9_3 N3_3 C13_3 C14_3 -66.06(17) . . . . ?
C5_6 B1_6 N1_6 C1_6 -177.0(2) . . . . ?
C7_4 B1_6 N1_6 C1_6 -55.4(3) . . . . ?
C5_6 B1_6 N1_6 C2_6 62.0(3) . . . . ?
C7_4 B1_6 N1_6 C2_6 -176.4(2) . . . . ?
N1_6 B1_6 C5_6 C6_6 -175.9(2) . . . . ?
C7_4 B1_6 C5_6 C6_6 61.4(3) . . . . ?
C5_61 B1_61 N1_61 C1_61 -179.3(14) . . . . ?
C7_4 B1_61 N1_61 C1_61 -54.1(16) . . . . ?
C5_61 B1_61 N1_61 C2_61 55.0(18) . . . . ?
C7_4 B1_61 N1_61 C2_61 -179.8(11) . . . . ?
N1_61 B1_61 C5_61 C6_61 -99.5(16) . . . . ?
C7_4 B1_61 C5_61 C6_61 142.4(12) . . . . ?
C9_4 N3_4 C7_4 N2_91 12.1(7) . . . . ?
C13_51 N3_4 C7_4 N2_91 -175.1(16) . . . . ?
C9_4 N3_4 C7_4 N2_9 -1.3(2) . . . . ?
C13_5 N3_4 C7_4 N2_9 179.4(3) . . . . ?
C9_4 N3_4 C7_4 B1_61 166.3(7) . . . . ?
C13_51 N3_4 C7_4 B1_61 -21.0(16) . . . . ?
C9_4 N3_4 C7_4 B1_6 -177.07(18) . . . . ?
C13_5 N3_4 C7_4 B1_6 3.7(4) . . . . ?
N1_61 B1_61 C7_4 N2_91 -75.9(14) . . . . ?
C5_61 B1_61 C7_4 N2_91 49.8(17) . . . . ?
N1_61 B1_61 C7_4 N3_4 137.1(8) . . . . ?
C5_61 B1_61 C7_4 N3_4 -97.2(13) . . . . ?
N1_6 B1_6 C7_4 N3_4 127.0(2) . . . . ?
C5_6 B1_6 C7_4 N3_4 -109.0(2) . . . . ?
N1_6 B1_6 C7_4 N2_9 -47.9(3) . . . . ?
C5_6 B1_6 C7_4 N2_9 76.1(3) . . . . ?
C7_4 N3_4 C9_4 C8_91 6.8(15) . . . . ?
C13_51 N3_4 C9_4 C8_91 -166(2) . . . . ?
C7_4 N3_4 C9_4 C8_9 -1.8(3) . . . . ?
C13_5 N3_4 C9_4 C8_9 177.5(4) . . . . ?
C7_4 N3_4 C13_5 C15_5 132.9(5) . . . . ?
C9_4 N3_4 C13_5 C15_5 -46.2(6) . . . . ?
C7_4 N3_4 C13_5 C14_5 -101.0(5) . . . . ?
C9_4 N3_4 C13_5 C14_5 79.8(6) . . . . ?
C7_4 N3_4 C13_51 C14_51 -135(2) . . . . ?
C9_4 N3_4 C13_51 C14_51 37(3) . . . . ?
C7_4 N3_4 C13_51 C15_51 116(2) . . . . ?
C9_4 N3_4 C13_51 C15_51 -72(2) . . . . ?
N3_4 C7_4 N2_9 C8_9 3.9(4) . . . . ?
B1_6 C7_4 N2_9 C8_9 179.8(3) . . . . ?
N3_4 C7_4 N2_9 C10_9 175.92(19) . . . . ?
B1_6 C7_4 N2_9 C10_9 -8.2(3) . . . . ?
N3_4 C9_4 C8_9 N2_9 4.1(5) . . . . ?
C7_4 N2_9 C8_9 C9_4 -5.1(5) . . . . ?
C10_9 N2_9 C8_9 C9_4 -177.3(2) . . . . ?
C7_4 N2_9 C10_9 C12_9 128.5(3) . . . . ?
C8_9 N2_9 C10_9 C12_9 -60.5(5) . . . . ?
C7_4 N2_9 C10_9 C11_9 -108.1(3) . . . . ?
C8_9 N2_9 C10_9 C11_9 62.9(4) . . . . ?
N3_4 C7_4 N2_91 C8_91 -26(2) . . . . ?
B1_61 C7_4 N2_91 C8_91 -178.2(19) . . . . ?
N3_4 C7_4 N2_91 C10_91 175.9(11) . . . . ?
B1_61 C7_4 N2_91 C10_91 23.8(18) . . . . ?
N3_4 C9_4 C8_91 N2_91 -23(3) . . . . ?
C7_4 N2_91 C8_91 C9_4 32(3) . . . . ?
C10_91 N2_91 C8_91 C9_4 -171.2(14) . . . . ?
C7_4 N2_91 C10_91 C12_91 107.4(16) . . . . ?
C8_91 N2_91 C10_91 C12_91 -47(3) . . . . ?
C7_4 N2_91 C10_91 C11_91 -122.8(16) . . . . ?
C8_91 N2_91 C10_91 C11_91 83(3) . . . . ?

_refine_diff_density_max         0.350
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.041



_chemical_properties_physical    Air-sensitive,Heat-sensitive
