# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

 
data_test_a

# 1. Submission Details


_publ_contact_author_name         'Prof. Dr. Holger Braunschweig'
_publ_contact_author_address
;
Institut für Anorganische Chemie
Universität Würzburg
Am Hubland
97074 Würzburg, Germany
;
_publ_contact_author_email        H.Braunschweig@uni-wuerzburg.de
_publ_contact_author_fax          +49-931-3184623
_publ_contact_author_phone        +49-931-3185260
_publ_requested_journal           ?
_publ_section_title               ?
_publ_section_abstract            ?

loop_
_publ_author_name
'Braunschweig, Holger'
;  Institut fuer Anorganische Chemie
   Universitaet Wuerzburg
   Am Hubland
   D-97074 Wuerzburg, Germany
;
'Nachname, Vorname'
;  Institut fuer Anorganische Chemie
   Universitaet Wuerzburg
   Am Hubland
   D-97074 Wuerzburg, Germany
;
'Radacki, Krzysztof'
;  Institut fuer Anorganische Chemie
   Universitaet Wuerzburg
   Am Hubland
   D-97074 Wuerzburg, Germany
;


_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C45 H53 B2 N5'
_chemical_formula_sum             'C45 H53 B2 N5'
_chemical_formula_weight          685.54

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       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                    10.776(4)
_cell_length_b                    12.867(4)
_cell_length_c                    15.077(4)
_cell_angle_alpha                 99.007(10)
_cell_angle_beta                  108.967(15)
_cell_angle_gamma                 90.735(9)
_cell_volume                      1948.1(10)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     7869
_cell_measurement_theta_min       2.34
_cell_measurement_theta_max       26.70
 

_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             yellow
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.169          
_exptl_crystal_F_000              736
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.373
_exptl_crystal_size_mid           0.195
_exptl_crystal_size_min           0.15
_exptl_absorpt_coefficient_mu     0.068
_shelx_estimated_absorpt_T_min    0.975
_shelx_estimated_absorpt_T_max    0.990
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6207
_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    2.00   -1.00    0.0350
   -1.00   -1.00    1.00    0.0440
    2.00   -1.00   -1.00    0.1520
    2.00    1.00   -1.00    0.1540
    0.00   -2.00   -1.00    0.1070
    0.00    2.00    1.00    0.0140
   -1.00    1.00    1.00    0.0180
    1.00   -2.00   -2.00    0.1480
   -1.00   -2.00   -1.00    0.1070
   -1.00    2.00    2.00    0.0210
    2.00    1.00    0.00    0.1290
    2.00    2.00    1.00    0.0890
   -1.00   -1.00   -1.00    0.1110
    1.00    1.00    1.00    0.0860
   -2.00   -1.00   -1.00    0.0910
   -1.00    0.00    0.00    0.0610
   -1.00    0.00   -2.00    0.1280
    1.00    0.00   -1.00    0.1790
   -2.00    1.00   -1.00    0.0670
    0.00    1.00   -2.00    0.1400
    0.00   -1.00    2.00    0.0780
    2.00    1.00   -2.00    0.1700
    1.00   -2.00    0.00    0.0750

_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             31092
_diffrn_reflns_av_unetI/netI      0.0532
_diffrn_reflns_av_R_equivalents   0.0639
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          2.339
_diffrn_reflns_theta_max          26.021
_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              7667
_reflns_number_gt                 5594
_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.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0650P)²+0.8310P] 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          7667
_refine_ls_number_parameters      480
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0785
_refine_ls_R_factor_gt            0.0533
_refine_ls_wR_factor_ref          0.1449
_refine_ls_wR_factor_gt           0.1287
_refine_ls_goodness_of_fit_ref    1.016
_refine_ls_restrained_S_all       1.016
_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_1 C 0.32757(18) 0.74454(15) 0.40249(12) 0.0223(4) Uani 1 1 d . . . . .
C2_1 C 0.24136(18) 0.72645(15) 0.45258(12) 0.0241(4) Uani 1 1 d . . . . .
C3_1 C 0.19374(19) 0.81129(16) 0.49798(12) 0.0263(4) Uani 1 1 d . . . . .
H3_1 H 0.134443 0.797825 0.530337 0.032 Uiso 1 1 calc R U . . .
C4_1 C 0.22999(19) 0.91489(16) 0.49755(13) 0.0280(4) Uani 1 1 d . . . . .
C5_1 C 0.31801(19) 0.93220(16) 0.45011(13) 0.0272(4) Uani 1 1 d . . . . .
H5_1 H 0.345414 1.002583 0.449833 0.033 Uiso 1 1 calc R U . . .
C6_1 C 0.36659(19) 0.84946(15) 0.40335(12) 0.0250(4) Uani 1 1 d . . . . .
C7_1 C 0.4582(2) 0.87525(16) 0.35062(14) 0.0301(4) Uani 1 1 d . . . . .
H00O_1 H 0.415871 0.850299 0.282255 0.045 Uiso 1 1 calc R U . . .
H00P_1 H 0.540115 0.840366 0.373412 0.045 Uiso 1 1 calc R U . . .
H00Q_1 H 0.477715 0.951729 0.362110 0.045 Uiso 1 1 calc R U . . .
C8_1 C 0.2021(2) 0.61593(16) 0.45965(13) 0.0284(4) Uani 1 1 d . . . . .
H00E_1 H 0.139788 0.581822 0.398316 0.043 Uiso 1 1 calc R U . . .
H00F_1 H 0.160617 0.618666 0.508891 0.043 Uiso 1 1 calc R U . . .
H00G_1 H 0.280410 0.575483 0.476331 0.043 Uiso 1 1 calc R U . . .
C9_1 C 0.1811(2) 1.00608(17) 0.54975(15) 0.0368(5) Uani 1 1 d . . . . .
H01F_1 H 0.141823 1.054876 0.506166 0.055 Uiso 1 1 calc R U . . .
H01G_1 H 0.254841 1.043043 0.603140 0.055 Uiso 1 1 calc R U . . .
H01H_1 H 0.114796 0.979621 0.573899 0.055 Uiso 1 1 calc R U . . .
C10_1 C 0.25391(18) 0.57155(15) 0.26014(12) 0.0221(4) Uani 1 1 d . . . . .
C11_1 C 0.25828(18) 0.46140(15) 0.25617(12) 0.0223(4) Uani 1 1 d . . . . .
C12_1 C 0.15256(19) 0.39337(15) 0.19635(12) 0.0251(4) Uani 1 1 d . . . . .
H12_1 H 0.156519 0.319707 0.196660 0.030 Uiso 1 1 calc R U . . .
C13_1 C 0.04099(19) 0.43062(16) 0.13598(13) 0.0278(4) Uani 1 1 d . . . . .
C14_1 C 0.03810(19) 0.53871(16) 0.13797(13) 0.0276(4) Uani 1 1 d . . . . .
H14_1 H -0.036139 0.565343 0.096093 0.033 Uiso 1 1 calc R U . . .
C15_1 C 0.13991(19) 0.60961(15) 0.19902(13) 0.0248(4) Uani 1 1 d . . . . .
C18_1 C 0.1235(2) 0.72597(16) 0.19827(14) 0.0304(5) Uani 1 1 d . . . . .
H00Y_1 H 0.205020 0.760171 0.197746 0.046 Uiso 1 1 calc R U . . .
H16_1 H 0.103896 0.757799 0.255233 0.046 Uiso 1 1 calc R U . . .
H010_1 H 0.051084 0.735397 0.141344 0.046 Uiso 1 1 calc R U . . .
C16_1 C 0.37582(19) 0.41300(15) 0.31826(12) 0.0244(4) Uani 1 1 d . . . . .
H00B_1 H 0.351971 0.337621 0.315107 0.029 Uiso 1 1 calc R U . . .
H00C_1 H 0.396235 0.448330 0.385085 0.029 Uiso 1 1 calc R U . . .
C17_1 C -0.0724(2) 0.35559(17) 0.07227(14) 0.0353(5) Uani 1 1 d . . . . .
H01I_1 H -0.122230 0.387623 0.017672 0.053 Uiso 1 1 calc R U . . .
H01J_1 H -0.130063 0.340443 0.107964 0.053 Uiso 1 1 calc R U . . .
H01K_1 H -0.038820 0.289842 0.049701 0.053 Uiso 1 1 calc R U . . .
C1_2 C 0.49937(18) 0.42131(15) 0.29002(12) 0.0235(4) Uani 1 1 d . . . . .
H1_2 H 0.573139 0.392772 0.337554 0.028 Uiso 1 1 calc R U . . .
N5_2 N 0.48258(16) 0.36108(12) 0.19455(10) 0.0241(4) Uani 1 1 d . . . . .
N4_2 N 0.59855(15) 0.56568(12) 0.22586(10) 0.0235(3) Uani 1 1 d . . . . .
C3_2 C 0.6229(2) 0.48412(15) 0.15416(13) 0.0278(4) Uani 1 1 d . . . . .
H01A_2 H 0.714367 0.495398 0.155091 0.033 Uiso 1 1 calc R U . . .
H01B_2 H 0.563223 0.491749 0.090244 0.033 Uiso 1 1 calc R U . . .
C4_2 C 0.63246(19) 0.67107(15) 0.21575(13) 0.0250(4) Uani 1 1 d . . . . .
C5_2 C 0.5371(2) 0.72564(16) 0.15634(13) 0.0270(4) Uani 1 1 d . . . . .
C6_2 C 0.5722(2) 0.82640(16) 0.14586(14) 0.0328(5) Uani 1 1 d . . . . .
H6_2 H 0.507788 0.864236 0.106517 0.039 Uiso 1 1 calc R U . . .
C7_2 C 0.6985(2) 0.87329(16) 0.19112(15) 0.0360(5) Uani 1 1 d . . . . .
C8_2 C 0.7922(2) 0.81522(17) 0.24659(14) 0.0336(5) Uani 1 1 d . . . . .
H8_2 H 0.879530 0.845564 0.276787 0.040 Uiso 1 1 calc R U . . .
C9_2 C 0.7619(2) 0.71416(16) 0.25925(13) 0.0281(4) Uani 1 1 d . . . . .
C10_2 C 0.8695(2) 0.65324(18) 0.31546(14) 0.0347(5) Uani 1 1 d . . . . .
H00R_2 H 0.917486 0.620186 0.274505 0.052 Uiso 1 1 calc R U . . .
H00W_2 H 0.830798 0.598558 0.338921 0.052 Uiso 1 1 calc R U . . .
H10_2 H 0.930226 0.701339 0.369509 0.052 Uiso 1 1 calc R U . . .
C11_2 C 0.4009(2) 0.67653(17) 0.10247(14) 0.0315(5) Uani 1 1 d . . . . .
H01C_2 H 0.344718 0.730121 0.074063 0.047 Uiso 1 1 calc R U . . .
H01D_2 H 0.364733 0.647834 0.146107 0.047 Uiso 1 1 calc R U . . .
H01E_2 H 0.404420 0.619582 0.052090 0.047 Uiso 1 1 calc R U . . .
C12_2 C 0.7329(3) 0.98398(18) 0.18116(19) 0.0503(7) Uani 1 1 d . . . . .
H01T_2 H 0.824436 0.989974 0.182970 0.075 Uiso 1 1 calc R U . . .
H01U_2 H 0.721715 1.034135 0.233619 0.075 Uiso 1 1 calc R U . . .
H01V_2 H 0.674718 0.999707 0.120424 0.075 Uiso 1 1 calc R U . . .
C13_2 C 0.41283(19) 0.25936(15) 0.16218(13) 0.0252(4) Uani 1 1 d . . . . .
C14_2 C 0.4376(2) 0.17534(16) 0.21375(14) 0.0298(4) Uani 1 1 d . . . . .
C15_2 C 0.3608(2) 0.08153(16) 0.17579(15) 0.0362(5) Uani 1 1 d . . . . .
H15_2 H 0.376634 0.025486 0.211413 0.043 Uiso 1 1 calc R U . . .
C16_2 C 0.2615(2) 0.06587(16) 0.08786(15) 0.0360(5) Uani 1 1 d . . . . .
C17_2 C 0.2404(2) 0.14945(16) 0.03715(14) 0.0318(5) Uani 1 1 d . . . . .
H17_2 H 0.173409 0.140614 -0.023302 0.038 Uiso 1 1 calc R U . . .
C18_2 C 0.3141(2) 0.24508(15) 0.07219(13) 0.0264(4) Uani 1 1 d . . . . .
C19_2 C 0.2873(2) 0.33305(15) 0.01453(13) 0.0288(4) Uani 1 1 d . . . . .
H00J_2 H 0.365831 0.350854 -0.000752 0.043 Uiso 1 1 calc R U . . .
H00M_2 H 0.264798 0.395196 0.051400 0.043 Uiso 1 1 calc R U . . .
H00N_2 H 0.213747 0.310281 -0.044537 0.043 Uiso 1 1 calc R U . . .
C20_2 C 0.5469(2) 0.18391(17) 0.30822(14) 0.0355(5) Uani 1 1 d . . . . .
H01M_2 H 0.568182 0.113082 0.322065 0.053 Uiso 1 1 calc R U . . .
H01N_2 H 0.518444 0.223092 0.358570 0.053 Uiso 1 1 calc R U . . .
H01O_2 H 0.625037 0.221105 0.305247 0.053 Uiso 1 1 calc R U . . .
C21_2 C 0.1819(3) -0.03834(19) 0.04853(19) 0.0518(7) Uani 1 1 d . . . . .
H01Q_2 H 0.114032 -0.033551 -0.012209 0.078 Uiso 1 1 calc R U . . .
H01R_2 H 0.139995 -0.055400 0.093739 0.078 Uiso 1 1 calc R U . . .
H01S_2 H 0.239828 -0.093750 0.038523 0.078 Uiso 1 1 calc R U . . .
C2_2 C 0.6021(2) 0.37319(15) 0.17102(13) 0.0276(4) Uani 1 1 d . . . . .
H00H_2 H 0.596131 0.322210 0.113096 0.033 Uiso 1 1 calc R U . . .
H00I_2 H 0.678438 0.357382 0.223758 0.033 Uiso 1 1 calc R U . . .
B1_3 B 0.5400(2) 0.53994(18) 0.29005(14) 0.0237(5) Uani 1 1 d . . . . .
N1_3 N 0.49915(15) 0.62467(12) 0.35473(10) 0.0220(3) Uani 1 1 d . . . . .
C1_3 C 0.79738(19) 0.69328(15) 0.54076(13) 0.0257(4) Uani 1 1 d . . . . .
B2_3 B 0.3659(2) 0.64833(16) 0.33939(13) 0.0215(4) Uani 1 1 d . . . . .
N2_3 N 0.59094(15) 0.67768(12) 0.43810(10) 0.0228(3) Uani 1 1 d . . . . .
C2_3 C 0.7775(2) 0.78701(16) 0.59321(14) 0.0335(5) Uani 1 1 d . . . . .
H2_3 H 0.696029 0.818689 0.573509 0.040 Uiso 1 1 calc R U . . .
N3_3 N 0.70070(15) 0.63880(12) 0.45490(10) 0.0236(3) Uani 1 1 d . . . . .
C4_3 C 0.9968(2) 0.7875(2) 0.70337(15) 0.0430(6) Uani 1 1 d . . . . .
H01L_3 H 1.065445 0.820167 0.758768 0.052 Uiso 1 1 calc R U . . .
C5_3 C 1.0156(2) 0.6942(2) 0.65184(15) 0.0394(6) Uani 1 1 d . . . . .
H5_3 H 1.096526 0.661951 0.672430 0.047 Uiso 1 1 calc R U . . .
C6_3 C 0.91586(19) 0.64730(17) 0.56958(14) 0.0302(5) Uani 1 1 d . . . . .
H6_3 H 0.929299 0.583767 0.533328 0.036 Uiso 1 1 calc R U . . .
C3_3 C 0.8783(2) 0.83356(18) 0.67466(15) 0.0412(6) Uani 1 1 d . . . . .
H01P_3 H 0.865602 0.897449 0.710820 0.049 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_1 C6_1 1.406(3) . ?
C1_1 C2_1 1.412(3) . ?
C1_1 B2_3 1.583(3) . ?
C2_1 C3_1 1.390(3) . ?
C2_1 C8_1 1.508(3) . ?
C3_1 C4_1 1.386(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.395(3) . ?
C4_1 C9_1 1.507(3) . ?
C5_1 C6_1 1.387(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.517(3) . ?
C7_1 H00O_1 0.9800 . ?
C7_1 H00P_1 0.9800 . ?
C7_1 H00Q_1 0.9800 . ?
C8_1 H00E_1 0.9800 . ?
C8_1 H00F_1 0.9800 . ?
C8_1 H00G_1 0.9800 . ?
C9_1 H01F_1 0.9800 . ?
C9_1 H01G_1 0.9800 . ?
C9_1 H01H_1 0.9800 . ?
C10_1 C11_1 1.411(3) . ?
C10_1 C15_1 1.421(3) . ?
C10_1 B2_3 1.588(3) . ?
C11_1 C12_1 1.392(3) . ?
C11_1 C16_1 1.517(3) . ?
C12_1 C13_1 1.394(3) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.387(3) . ?
C13_1 C17_1 1.505(3) . ?
C14_1 C15_1 1.392(3) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C18_1 1.511(3) . ?
C18_1 H00Y_1 0.9800 . ?
C18_1 H16_1 0.9800 . ?
C18_1 H010_1 0.9800 . ?
C16_1 C1_2 1.531(3) . ?
C16_1 H00B_1 0.9900 . ?
C16_1 H00C_1 0.9900 . ?
C17_1 H01I_1 0.9800 . ?
C17_1 H01J_1 0.9800 . ?
C17_1 H01K_1 0.9800 . ?
C1_2 N5_2 1.478(2) . ?
C1_2 B1_3 1.583(3) . ?
C1_2 H1_2 1.0000 . ?
N5_2 C13_2 1.433(2) . ?
N5_2 C2_2 1.455(3) . ?
N4_2 B1_3 1.391(3) . ?
N4_2 C4_2 1.444(2) . ?
N4_2 C3_2 1.475(2) . ?
C3_2 C2_2 1.515(3) . ?
C3_2 H01A_2 0.9900 . ?
C3_2 H01B_2 0.9900 . ?
C4_2 C9_2 1.398(3) . ?
C4_2 C5_2 1.403(3) . ?
C5_2 C6_2 1.393(3) . ?
C5_2 C11_2 1.501(3) . ?
C6_2 C7_2 1.389(3) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.393(3) . ?
C7_2 C12_2 1.509(3) . ?
C8_2 C9_2 1.393(3) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.507(3) . ?
C10_2 H00R_2 0.9800 . ?
C10_2 H00W_2 0.9800 . ?
C10_2 H10_2 0.9800 . ?
C11_2 H01C_2 0.9800 . ?
C11_2 H01D_2 0.9800 . ?
C11_2 H01E_2 0.9800 . ?
C12_2 H01T_2 0.9800 . ?
C12_2 H01U_2 0.9800 . ?
C12_2 H01V_2 0.9800 . ?
C13_2 C14_2 1.407(3) . ?
C13_2 C18_2 1.409(3) . ?
C14_2 C15_2 1.386(3) . ?
C14_2 C20_2 1.512(3) . ?
C15_2 C16_2 1.390(3) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.394(3) . ?
C16_2 C21_2 1.509(3) . ?
C17_2 C18_2 1.387(3) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.508(3) . ?
C19_2 H00J_2 0.9800 . ?
C19_2 H00M_2 0.9800 . ?
C19_2 H00N_2 0.9800 . ?
C20_2 H01M_2 0.9800 . ?
C20_2 H01N_2 0.9800 . ?
C20_2 H01O_2 0.9800 . ?
C21_2 H01Q_2 0.9800 . ?
C21_2 H01R_2 0.9800 . ?
C21_2 H01S_2 0.9800 . ?
C2_2 H00H_2 0.9900 . ?
C2_2 H00I_2 0.9900 . ?
B1_3 N1_3 1.514(3) . ?
N1_3 N2_3 1.389(2) . ?
N1_3 B2_3 1.424(3) . ?
C1_3 C6_3 1.381(3) . ?
C1_3 C2_3 1.394(3) . ?
C1_3 N3_3 1.440(2) . ?
N2_3 N3_3 1.254(2) . ?
C2_3 C3_3 1.390(3) . ?
C2_3 H2_3 0.9500 . ?
C4_3 C5_3 1.379(3) . ?
C4_3 C3_3 1.382(4) . ?
C4_3 H01L_3 0.9500 . ?
C5_3 C6_3 1.393(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C3_3 H01P_3 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_1 C1_1 C2_1 118.15(17) . . ?
C6_1 C1_1 B2_3 121.97(16) . . ?
C2_1 C1_1 B2_3 119.60(16) . . ?
C3_1 C2_1 C1_1 119.95(18) . . ?
C3_1 C2_1 C8_1 119.10(17) . . ?
C1_1 C2_1 C8_1 120.93(17) . . ?
C4_1 C3_1 C2_1 122.10(18) . . ?
C4_1 C3_1 H3_1 119.0 . . ?
C2_1 C3_1 H3_1 119.0 . . ?
C3_1 C4_1 C5_1 117.65(18) . . ?
C3_1 C4_1 C9_1 121.54(19) . . ?
C5_1 C4_1 C9_1 120.77(19) . . ?
C6_1 C5_1 C4_1 121.80(18) . . ?
C6_1 C5_1 H5_1 119.1 . . ?
C4_1 C5_1 H5_1 119.1 . . ?
C5_1 C6_1 C1_1 120.31(18) . . ?
C5_1 C6_1 C7_1 118.41(17) . . ?
C1_1 C6_1 C7_1 121.24(17) . . ?
C6_1 C7_1 H00O_1 109.5 . . ?
C6_1 C7_1 H00P_1 109.5 . . ?
H00O_1 C7_1 H00P_1 109.5 . . ?
C6_1 C7_1 H00Q_1 109.5 . . ?
H00O_1 C7_1 H00Q_1 109.5 . . ?
H00P_1 C7_1 H00Q_1 109.5 . . ?
C2_1 C8_1 H00E_1 109.5 . . ?
C2_1 C8_1 H00F_1 109.5 . . ?
H00E_1 C8_1 H00F_1 109.5 . . ?
C2_1 C8_1 H00G_1 109.5 . . ?
H00E_1 C8_1 H00G_1 109.5 . . ?
H00F_1 C8_1 H00G_1 109.5 . . ?
C4_1 C9_1 H01F_1 109.5 . . ?
C4_1 C9_1 H01G_1 109.5 . . ?
H01F_1 C9_1 H01G_1 109.5 . . ?
C4_1 C9_1 H01H_1 109.5 . . ?
H01F_1 C9_1 H01H_1 109.5 . . ?
H01G_1 C9_1 H01H_1 109.5 . . ?
C11_1 C10_1 C15_1 117.61(17) . . ?
C11_1 C10_1 B2_3 119.81(16) . . ?
C15_1 C10_1 B2_3 122.18(17) . . ?
C12_1 C11_1 C10_1 120.74(17) . . ?
C12_1 C11_1 C16_1 117.63(17) . . ?
C10_1 C11_1 C16_1 121.61(16) . . ?
C11_1 C12_1 C13_1 121.65(19) . . ?
C11_1 C12_1 H12_1 119.2 . . ?
C13_1 C12_1 H12_1 119.2 . . ?
C14_1 C13_1 C12_1 117.62(18) . . ?
C14_1 C13_1 C17_1 121.67(19) . . ?
C12_1 C13_1 C17_1 120.70(19) . . ?
C13_1 C14_1 C15_1 122.47(18) . . ?
C13_1 C14_1 H14_1 118.8 . . ?
C15_1 C14_1 H14_1 118.8 . . ?
C14_1 C15_1 C10_1 119.85(18) . . ?
C14_1 C15_1 C18_1 117.94(17) . . ?
C10_1 C15_1 C18_1 122.21(17) . . ?
C15_1 C18_1 H00Y_1 109.5 . . ?
C15_1 C18_1 H16_1 109.5 . . ?
H00Y_1 C18_1 H16_1 109.5 . . ?
C15_1 C18_1 H010_1 109.5 . . ?
H00Y_1 C18_1 H010_1 109.5 . . ?
H16_1 C18_1 H010_1 109.5 . . ?
C11_1 C16_1 C1_2 113.96(15) . . ?
C11_1 C16_1 H00B_1 108.8 . . ?
C1_2 C16_1 H00B_1 108.8 . . ?
C11_1 C16_1 H00C_1 108.8 . . ?
C1_2 C16_1 H00C_1 108.8 . . ?
H00B_1 C16_1 H00C_1 107.7 . . ?
C13_1 C17_1 H01I_1 109.5 . . ?
C13_1 C17_1 H01J_1 109.5 . . ?
H01I_1 C17_1 H01J_1 109.5 . . ?
C13_1 C17_1 H01K_1 109.5 . . ?
H01I_1 C17_1 H01K_1 109.5 . . ?
H01J_1 C17_1 H01K_1 109.5 . . ?
N5_2 C1_2 C16_1 112.70(15) . . ?
N5_2 C1_2 B1_3 107.57(14) . . ?
C16_1 C1_2 B1_3 111.35(16) . . ?
N5_2 C1_2 H1_2 108.4 . . ?
C16_1 C1_2 H1_2 108.4 . . ?
B1_3 C1_2 H1_2 108.4 . . ?
C13_2 N5_2 C2_2 116.15(15) . . ?
C13_2 N5_2 C1_2 121.55(15) . . ?
C2_2 N5_2 C1_2 110.24(14) . . ?
B1_3 N4_2 C4_2 125.77(16) . . ?
B1_3 N4_2 C3_2 121.51(16) . . ?
C4_2 N4_2 C3_2 112.56(14) . . ?
N4_2 C3_2 C2_2 112.82(15) . . ?
N4_2 C3_2 H01A_2 109.0 . . ?
C2_2 C3_2 H01A_2 109.0 . . ?
N4_2 C3_2 H01B_2 109.0 . . ?
C2_2 C3_2 H01B_2 109.0 . . ?
H01A_2 C3_2 H01B_2 107.8 . . ?
C9_2 C4_2 C5_2 120.85(18) . . ?
C9_2 C4_2 N4_2 119.70(17) . . ?
C5_2 C4_2 N4_2 119.28(17) . . ?
C6_2 C5_2 C4_2 118.54(19) . . ?
C6_2 C5_2 C11_2 119.99(18) . . ?
C4_2 C5_2 C11_2 121.45(18) . . ?
C7_2 C6_2 C5_2 122.0(2) . . ?
C7_2 C6_2 H6_2 119.0 . . ?
C5_2 C6_2 H6_2 119.0 . . ?
C6_2 C7_2 C8_2 117.90(19) . . ?
C6_2 C7_2 C12_2 121.0(2) . . ?
C8_2 C7_2 C12_2 121.1(2) . . ?
C9_2 C8_2 C7_2 122.2(2) . . ?
C9_2 C8_2 H8_2 118.9 . . ?
C7_2 C8_2 H8_2 118.9 . . ?
C8_2 C9_2 C4_2 118.35(19) . . ?
C8_2 C9_2 C10_2 119.47(19) . . ?
C4_2 C9_2 C10_2 122.12(18) . . ?
C9_2 C10_2 H00R_2 109.5 . . ?
C9_2 C10_2 H00W_2 109.5 . . ?
H00R_2 C10_2 H00W_2 109.5 . . ?
C9_2 C10_2 H10_2 109.5 . . ?
H00R_2 C10_2 H10_2 109.5 . . ?
H00W_2 C10_2 H10_2 109.5 . . ?
C5_2 C11_2 H01C_2 109.5 . . ?
C5_2 C11_2 H01D_2 109.5 . . ?
H01C_2 C11_2 H01D_2 109.5 . . ?
C5_2 C11_2 H01E_2 109.5 . . ?
H01C_2 C11_2 H01E_2 109.5 . . ?
H01D_2 C11_2 H01E_2 109.5 . . ?
C7_2 C12_2 H01T_2 109.5 . . ?
C7_2 C12_2 H01U_2 109.5 . . ?
H01T_2 C12_2 H01U_2 109.5 . . ?
C7_2 C12_2 H01V_2 109.5 . . ?
H01T_2 C12_2 H01V_2 109.5 . . ?
H01U_2 C12_2 H01V_2 109.5 . . ?
C14_2 C13_2 C18_2 119.46(18) . . ?
C14_2 C13_2 N5_2 124.37(17) . . ?
C18_2 C13_2 N5_2 116.17(16) . . ?
C15_2 C14_2 C13_2 118.84(18) . . ?
C15_2 C14_2 C20_2 119.23(18) . . ?
C13_2 C14_2 C20_2 121.92(18) . . ?
C14_2 C15_2 C16_2 122.85(19) . . ?
C14_2 C15_2 H15_2 118.6 . . ?
C16_2 C15_2 H15_2 118.6 . . ?
C15_2 C16_2 C17_2 117.32(19) . . ?
C15_2 C16_2 C21_2 121.0(2) . . ?
C17_2 C16_2 C21_2 121.6(2) . . ?
C18_2 C17_2 C16_2 122.06(19) . . ?
C18_2 C17_2 H17_2 119.0 . . ?
C16_2 C17_2 H17_2 119.0 . . ?
C17_2 C18_2 C13_2 119.42(18) . . ?
C17_2 C18_2 C19_2 119.97(17) . . ?
C13_2 C18_2 C19_2 120.60(18) . . ?
C18_2 C19_2 H00J_2 109.5 . . ?
C18_2 C19_2 H00M_2 109.5 . . ?
H00J_2 C19_2 H00M_2 109.5 . . ?
C18_2 C19_2 H00N_2 109.5 . . ?
H00J_2 C19_2 H00N_2 109.5 . . ?
H00M_2 C19_2 H00N_2 109.5 . . ?
C14_2 C20_2 H01M_2 109.5 . . ?
C14_2 C20_2 H01N_2 109.5 . . ?
H01M_2 C20_2 H01N_2 109.5 . . ?
C14_2 C20_2 H01O_2 109.5 . . ?
H01M_2 C20_2 H01O_2 109.5 . . ?
H01N_2 C20_2 H01O_2 109.5 . . ?
C16_2 C21_2 H01Q_2 109.5 . . ?
C16_2 C21_2 H01R_2 109.5 . . ?
H01Q_2 C21_2 H01R_2 109.5 . . ?
C16_2 C21_2 H01S_2 109.5 . . ?
H01Q_2 C21_2 H01S_2 109.5 . . ?
H01R_2 C21_2 H01S_2 109.5 . . ?
N5_2 C2_2 C3_2 111.12(16) . . ?
N5_2 C2_2 H00H_2 109.4 . . ?
C3_2 C2_2 H00H_2 109.4 . . ?
N5_2 C2_2 H00I_2 109.4 . . ?
C3_2 C2_2 H00I_2 109.4 . . ?
H00H_2 C2_2 H00I_2 108.0 . . ?
N4_2 B1_3 N1_3 121.20(18) . . ?
N4_2 B1_3 C1_2 121.07(17) . . ?
N1_3 B1_3 C1_2 117.38(16) . . ?
N2_3 N1_3 B2_3 116.07(15) . . ?
N2_3 N1_3 B1_3 120.63(15) . . ?
B2_3 N1_3 B1_3 123.07(15) . . ?
C6_3 C1_3 C2_3 120.30(18) . . ?
C6_3 C1_3 N3_3 115.69(18) . . ?
C2_3 C1_3 N3_3 124.01(18) . . ?
N1_3 B2_3 C1_1 121.77(16) . . ?
N1_3 B2_3 C10_1 118.18(17) . . ?
C1_1 B2_3 C10_1 119.98(17) . . ?
N3_3 N2_3 N1_3 111.89(15) . . ?
C3_3 C2_3 C1_3 119.2(2) . . ?
C3_3 C2_3 H2_3 120.4 . . ?
C1_3 C2_3 H2_3 120.4 . . ?
N2_3 N3_3 C1_3 112.65(16) . . ?
C5_3 C4_3 C3_3 120.2(2) . . ?
C5_3 C4_3 H01L_3 119.9 . . ?
C3_3 C4_3 H01L_3 119.9 . . ?
C4_3 C5_3 C6_3 119.9(2) . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C1_3 C6_3 C5_3 119.9(2) . . ?
C1_3 C6_3 H6_3 120.0 . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C4_3 C3_3 C2_3 120.4(2) . . ?
C4_3 C3_3 H01P_3 119.8 . . ?
C2_3 C3_3 H01P_3 119.8 . . ?
 
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
C6_1 C1_1 C2_1 C3_1 2.4(3) . . . . ?
B2_3 C1_1 C2_1 C3_1 -171.65(16) . . . . ?
C6_1 C1_1 C2_1 C8_1 -176.24(16) . . . . ?
B2_3 C1_1 C2_1 C8_1 9.8(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 -1.2(3) . . . . ?
C8_1 C2_1 C3_1 C4_1 177.39(17) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.5(3) . . . . ?
C2_1 C3_1 C4_1 C9_1 -177.97(18) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.1(3) . . . . ?
C9_1 C4_1 C5_1 C6_1 178.57(18) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.1(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 177.89(17) . . . . ?
C2_1 C1_1 C6_1 C5_1 -1.8(3) . . . . ?
B2_3 C1_1 C6_1 C5_1 172.05(17) . . . . ?
C2_1 C1_1 C6_1 C7_1 -179.54(17) . . . . ?
B2_3 C1_1 C6_1 C7_1 -5.7(3) . . . . ?
C15_1 C10_1 C11_1 C12_1 -1.9(3) . . . . ?
B2_3 C10_1 C11_1 C12_1 171.01(16) . . . . ?
C15_1 C10_1 C11_1 C16_1 179.77(16) . . . . ?
B2_3 C10_1 C11_1 C16_1 -7.4(3) . . . . ?
C10_1 C11_1 C12_1 C13_1 2.3(3) . . . . ?
C16_1 C11_1 C12_1 C13_1 -179.26(16) . . . . ?
C11_1 C12_1 C13_1 C14_1 -0.5(3) . . . . ?
C11_1 C12_1 C13_1 C17_1 -179.69(17) . . . . ?
C12_1 C13_1 C14_1 C15_1 -1.7(3) . . . . ?
C17_1 C13_1 C14_1 C15_1 177.50(18) . . . . ?
C13_1 C14_1 C15_1 C10_1 2.0(3) . . . . ?
C13_1 C14_1 C15_1 C18_1 -177.27(18) . . . . ?
C11_1 C10_1 C15_1 C14_1 -0.3(3) . . . . ?
B2_3 C10_1 C15_1 C14_1 -172.93(16) . . . . ?
C11_1 C10_1 C15_1 C18_1 179.03(17) . . . . ?
B2_3 C10_1 C15_1 C18_1 6.4(3) . . . . ?
C12_1 C11_1 C16_1 C1_2 111.03(19) . . . . ?
C10_1 C11_1 C16_1 C1_2 -70.5(2) . . . . ?
C11_1 C16_1 C1_2 N5_2 -64.5(2) . . . . ?
C11_1 C16_1 C1_2 B1_3 56.5(2) . . . . ?
C16_1 C1_2 N5_2 C13_2 -39.8(2) . . . . ?
B1_3 C1_2 N5_2 C13_2 -162.95(16) . . . . ?
C16_1 C1_2 N5_2 C2_2 179.13(15) . . . . ?
B1_3 C1_2 N5_2 C2_2 56.01(19) . . . . ?
B1_3 N4_2 C3_2 C2_2 -10.9(3) . . . . ?
C4_2 N4_2 C3_2 C2_2 173.56(16) . . . . ?
B1_3 N4_2 C4_2 C9_2 98.8(2) . . . . ?
C3_2 N4_2 C4_2 C9_2 -85.9(2) . . . . ?
B1_3 N4_2 C4_2 C5_2 -86.1(2) . . . . ?
C3_2 N4_2 C4_2 C5_2 89.3(2) . . . . ?
C9_2 C4_2 C5_2 C6_2 -3.6(3) . . . . ?
N4_2 C4_2 C5_2 C6_2 -178.70(16) . . . . ?
C9_2 C4_2 C5_2 C11_2 174.62(17) . . . . ?
N4_2 C4_2 C5_2 C11_2 -0.5(3) . . . . ?
C4_2 C5_2 C6_2 C7_2 1.0(3) . . . . ?
C11_2 C5_2 C6_2 C7_2 -177.29(19) . . . . ?
C5_2 C6_2 C7_2 C8_2 1.5(3) . . . . ?
C5_2 C6_2 C7_2 C12_2 -177.96(18) . . . . ?
C6_2 C7_2 C8_2 C9_2 -1.5(3) . . . . ?
C12_2 C7_2 C8_2 C9_2 178.00(19) . . . . ?
C7_2 C8_2 C9_2 C4_2 -1.1(3) . . . . ?
C7_2 C8_2 C9_2 C10_2 176.47(18) . . . . ?
C5_2 C4_2 C9_2 C8_2 3.7(3) . . . . ?
N4_2 C4_2 C9_2 C8_2 178.71(16) . . . . ?
C5_2 C4_2 C9_2 C10_2 -173.81(17) . . . . ?
N4_2 C4_2 C9_2 C10_2 1.2(3) . . . . ?
C2_2 N5_2 C13_2 C14_2 88.0(2) . . . . ?
C1_2 N5_2 C13_2 C14_2 -50.9(3) . . . . ?
C2_2 N5_2 C13_2 C18_2 -91.6(2) . . . . ?
C1_2 N5_2 C13_2 C18_2 129.53(19) . . . . ?
C18_2 C13_2 C14_2 C15_2 -2.2(3) . . . . ?
N5_2 C13_2 C14_2 C15_2 178.25(19) . . . . ?
C18_2 C13_2 C14_2 C20_2 176.67(19) . . . . ?
N5_2 C13_2 C14_2 C20_2 -2.9(3) . . . . ?
C13_2 C14_2 C15_2 C16_2 1.2(3) . . . . ?
C20_2 C14_2 C15_2 C16_2 -177.6(2) . . . . ?
C14_2 C15_2 C16_2 C17_2 0.0(4) . . . . ?
C14_2 C15_2 C16_2 C21_2 178.9(2) . . . . ?
C15_2 C16_2 C17_2 C18_2 -0.3(3) . . . . ?
C21_2 C16_2 C17_2 C18_2 -179.2(2) . . . . ?
C16_2 C17_2 C18_2 C13_2 -0.6(3) . . . . ?
C16_2 C17_2 C18_2 C19_2 -179.9(2) . . . . ?
C14_2 C13_2 C18_2 C17_2 1.9(3) . . . . ?
N5_2 C13_2 C18_2 C17_2 -178.50(18) . . . . ?
C14_2 C13_2 C18_2 C19_2 -178.81(18) . . . . ?
N5_2 C13_2 C18_2 C19_2 0.8(3) . . . . ?
C13_2 N5_2 C2_2 C3_2 146.77(16) . . . . ?
C1_2 N5_2 C2_2 C3_2 -69.88(19) . . . . ?
N4_2 C3_2 C2_2 N5_2 44.1(2) . . . . ?
C4_2 N4_2 B1_3 N1_3 3.1(3) . . . . ?
C3_2 N4_2 B1_3 N1_3 -171.91(16) . . . . ?
C4_2 N4_2 B1_3 C1_2 176.12(16) . . . . ?
C3_2 N4_2 B1_3 C1_2 1.1(3) . . . . ?
N5_2 C1_2 B1_3 N4_2 -23.0(2) . . . . ?
C16_1 C1_2 B1_3 N4_2 -146.96(18) . . . . ?
N5_2 C1_2 B1_3 N1_3 150.29(16) . . . . ?
C16_1 C1_2 B1_3 N1_3 26.4(2) . . . . ?
N4_2 B1_3 N1_3 N2_3 -80.9(2) . . . . ?
C1_2 B1_3 N1_3 N2_3 105.80(19) . . . . ?
N4_2 B1_3 N1_3 B2_3 104.8(2) . . . . ?
C1_2 B1_3 N1_3 B2_3 -68.5(2) . . . . ?
N2_3 N1_3 B2_3 C1_1 11.5(2) . . . . ?
B1_3 N1_3 B2_3 C1_1 -174.03(16) . . . . ?
N2_3 N1_3 B2_3 C10_1 -165.25(14) . . . . ?
B1_3 N1_3 B2_3 C10_1 9.3(2) . . . . ?
C6_1 C1_1 B2_3 N1_3 63.5(2) . . . . ?
C2_1 C1_1 B2_3 N1_3 -122.75(19) . . . . ?
C6_1 C1_1 B2_3 C10_1 -119.87(19) . . . . ?
C2_1 C1_1 B2_3 C10_1 53.9(2) . . . . ?
C11_1 C10_1 B2_3 N1_3 46.6(2) . . . . ?
C15_1 C10_1 B2_3 N1_3 -140.89(18) . . . . ?
C11_1 C10_1 B2_3 C1_1 -130.19(18) . . . . ?
C15_1 C10_1 B2_3 C1_1 42.3(2) . . . . ?
B2_3 N1_3 N2_3 N3_3 167.67(15) . . . . ?
B1_3 N1_3 N2_3 N3_3 -7.0(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.1(3) . . . . ?
N3_3 C1_3 C2_3 C3_3 -179.32(18) . . . . ?
N1_3 N2_3 N3_3 C1_3 179.59(13) . . . . ?
C6_3 C1_3 N3_3 N2_3 172.70(16) . . . . ?
C2_3 C1_3 N3_3 N2_3 -7.9(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.3(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.6(3) . . . . ?
N3_3 C1_3 C6_3 C5_3 180.00(17) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.2(3) . . . . ?
C5_3 C4_3 C3_3 C2_3 -0.6(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.0(3) . . . . ?
 
_refine_diff_density_max    0.300
_refine_diff_density_min   -0.229
_refine_diff_density_rms    0.048



