# 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
;
'Prieschl, Dominic'
;  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          'C47 H58 B2 N4'
_chemical_formula_sum             'C47 H58 B2 N4'
_chemical_formula_weight          700.6219

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                    8.538(2)
_cell_length_b                    11.120(3)
_cell_length_c                    21.468(6)
_cell_angle_alpha                 98.920(10)
_cell_angle_beta                  91.290(16)
_cell_angle_gamma                 96.808(12)
_cell_volume                      1997.6(9)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     9858
_cell_measurement_theta_min       2.40
_cell_measurement_theta_max       26.80
 

_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     1.165          
_exptl_crystal_F_000              756
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.432
_exptl_crystal_size_mid           0.38
_exptl_crystal_size_min           0.185
_exptl_absorpt_coefficient_mu     0.067
_shelx_estimated_absorpt_T_min    0.972
_shelx_estimated_absorpt_T_max    0.988
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6850
_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    0.1610
   -1.00    2.00   -1.00    0.0360
    1.00    0.00   -2.00    0.2110
    0.00    2.00   -1.00    0.0680
    0.00   -2.00    1.00    0.1120
    1.00    2.00   -1.00    0.1400
   -1.00   -2.00    1.00    0.0370
    1.00   -2.00   -2.00    0.2040
   -1.00    2.00    2.00    0.0450
    1.00    1.00   -1.00    0.1690
    0.00   -2.00   -1.00    0.1220
    0.00    2.00    1.00    0.0960
    2.00    2.00   -1.00    0.1740
    1.00    1.00    2.00    0.1610
    2.00    0.00   -1.00    0.2060
   -1.00   -1.00   -2.00    0.0520
   -2.00    0.00   -1.00    0.0350
    1.00   -1.00    2.00    0.1780
   -1.00    1.00   -2.00    0.0420

_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             43396
_diffrn_reflns_av_unetI/netI      0.0401
_diffrn_reflns_av_R_equivalents   0.0667
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -26
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          2.404
_diffrn_reflns_theta_max          26.022
_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              7886
_reflns_number_gt                 6307
_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)+(0.0590P)²+1.0750P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          7886
_refine_ls_number_parameters      491
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0641
_refine_ls_R_factor_gt            0.0498
_refine_ls_wR_factor_ref          0.1349
_refine_ls_wR_factor_gt           0.1255
_refine_ls_goodness_of_fit_ref    1.029
_refine_ls_restrained_S_all       1.029
_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 0.3508(2) 0.21781(15) 0.12797(8) 0.0230(3) Uani 1 1 d . . . . .
C2_1 C 0.2372(2) 0.12029(16) 0.10029(8) 0.0264(4) Uani 1 1 d . . . . .
C3_1 C 0.2424(2) 0.07059(16) 0.03660(8) 0.0295(4) Uani 1 1 d . . . . .
H3_1 H 0.163695 0.005951 0.018836 0.035 Uiso 1 1 calc R U . . .
C4_1 C 0.3587(2) 0.11263(17) -0.00144(8) 0.0299(4) Uani 1 1 d . . . . .
C5_1 C 0.4701(2) 0.20752(17) 0.02566(8) 0.0302(4) Uani 1 1 d . . . . .
H5_1 H 0.550893 0.237827 0.000390 0.036 Uiso 1 1 calc R U . . .
C6_1 C 0.4681(2) 0.26065(16) 0.08907(8) 0.0262(4) Uani 1 1 d . . . . .
C7_1 C 0.5989(2) 0.36201(17) 0.11308(9) 0.0320(4) Uani 1 1 d . . . . .
H7A_1 H 0.599512 0.427287 0.087186 0.048 Uiso 1 1 calc R U . . .
H7B_1 H 0.700586 0.329197 0.110608 0.048 Uiso 1 1 calc R U . . .
H7C_1 H 0.581650 0.395336 0.157042 0.048 Uiso 1 1 calc R U . . .
C8_1 C 0.1051(2) 0.07024(18) 0.13824(9) 0.0369(4) Uani 1 1 d . . . . .
H8A_1 H 0.045278 -0.002394 0.113007 0.055 Uiso 1 1 calc R U . . .
H8B_1 H 0.034707 0.132962 0.149667 0.055 Uiso 1 1 calc R U . . .
H8C_1 H 0.149435 0.047654 0.176680 0.055 Uiso 1 1 calc R U . . .
C9_1 C 0.3644(3) 0.0571(2) -0.07007(9) 0.0414(5) Uani 1 1 d . . . . .
H9A_1 H 0.375725 0.122601 -0.095960 0.062 Uiso 1 1 calc R U . . .
H9B_1 H 0.266613 0.002484 -0.083010 0.062 Uiso 1 1 calc R U . . .
H9C_1 H 0.454638 0.010143 -0.075743 0.062 Uiso 1 1 calc R U . . .
C10_1 C 0.3918(2) 0.19868(14) 0.25521(7) 0.0219(3) Uani 1 1 d . . . . .
C11_1 C 0.2820(2) 0.16986(14) 0.30078(8) 0.0228(3) Uani 1 1 d . . . . .
C12_1 C 0.3176(2) 0.09753(15) 0.34545(8) 0.0273(4) Uani 1 1 d . . . . .
H12_1 H 0.239484 0.076272 0.374026 0.033 Uiso 1 1 calc R U . . .
C13_1 C 0.4632(2) 0.05580(16) 0.34938(8) 0.0304(4) Uani 1 1 d . . . . .
C14_1 C 0.5727(2) 0.08662(16) 0.30603(8) 0.0294(4) Uani 1 1 d . . . . .
H14_1 H 0.674138 0.060218 0.308369 0.035 Uiso 1 1 calc R U . . .
C15_1 C 0.5399(2) 0.15476(15) 0.25914(8) 0.0250(4) Uani 1 1 d . . . . .
C18_1 C 0.6692(2) 0.18240(17) 0.21490(9) 0.0312(4) Uani 1 1 d . . . . .
H18A_1 H 0.758121 0.137909 0.222851 0.047 Uiso 1 1 calc R U . . .
H18B_1 H 0.704471 0.270735 0.221913 0.047 Uiso 1 1 calc R U . . .
H18C_1 H 0.628916 0.156518 0.171168 0.047 Uiso 1 1 calc R U . . .
C16_1 C 0.1246(2) 0.21844(15) 0.30357(8) 0.0233(3) Uani 1 1 d . . . . .
H16A_1 H 0.056821 0.174816 0.331879 0.028 Uiso 1 1 calc R U . . .
H16B_1 H 0.072534 0.200761 0.260912 0.028 Uiso 1 1 calc R U . . .
C17_1 C 0.5014(3) -0.02030(19) 0.39896(10) 0.0423(5) Uani 1 1 d . . . . .
H17A_1 H 0.605660 0.011502 0.418826 0.063 Uiso 1 1 calc R U . . .
H17B_1 H 0.501802 -0.105800 0.379130 0.063 Uiso 1 1 calc R U . . .
H17C_1 H 0.421625 -0.015952 0.431068 0.063 Uiso 1 1 calc R U . . .
C1_2 C 0.1381(2) 0.35676(15) 0.32723(7) 0.0222(3) Uani 1 1 d . . . . .
H1_2 H 0.031283 0.383276 0.322079 0.027 Uiso 1 1 calc R U . . .
N5_2 N 0.18957(18) 0.39103(12) 0.39435(6) 0.0241(3) Uani 1 1 d . . . . .
C2_2 C 0.3273(2) 0.59246(16) 0.38293(8) 0.0303(4) Uani 1 1 d . . . . .
H2A_2 H 0.311871 0.680234 0.387939 0.036 Uiso 1 1 calc R U . . .
H2AB_2 H 0.428021 0.586411 0.405314 0.036 Uiso 1 1 calc R U . . .
C20_2 C 0.2601(2) 0.75549(16) 0.25984(9) 0.0291(4) Uani 1 1 d . . . . .
H20A_2 H 0.217547 0.756603 0.301916 0.044 Uiso 1 1 calc R U . . .
H20B_2 H 0.192660 0.695873 0.229218 0.044 Uiso 1 1 calc R U . . .
H20C_2 H 0.262896 0.837224 0.247857 0.044 Uiso 1 1 calc R U . . .
C21_2 C 0.8355(2) 0.84556(18) 0.21436(9) 0.0343(4) Uani 1 1 d . . . . .
H21A_2 H 0.792542 0.909791 0.195205 0.051 Uiso 1 1 calc R U . . .
H21B_2 H 0.891934 0.795710 0.182785 0.051 Uiso 1 1 calc R U . . .
H21C_2 H 0.908565 0.883433 0.249743 0.051 Uiso 1 1 calc R U . . .
C19_2 C 0.6575(2) 0.48582(17) 0.32135(9) 0.0332(4) Uani 1 1 d . . . . .
H19A_2 H 0.579149 0.413817 0.308627 0.050 Uiso 1 1 calc R U . . .
H19B_2 H 0.658739 0.509971 0.367256 0.050 Uiso 1 1 calc R U . . .
H19C_2 H 0.762157 0.465801 0.308726 0.050 Uiso 1 1 calc R U . . .
C18_2 C 0.6154(2) 0.59002(15) 0.28976(8) 0.0257(4) Uani 1 1 d . . . . .
C17_2 C 0.7333(2) 0.66377(16) 0.26502(8) 0.0279(4) Uani 1 1 d . . . . .
H17_2 H 0.838686 0.644539 0.266547 0.034 Uiso 1 1 calc R U . . .
C16_2 C 0.7019(2) 0.76485(16) 0.23809(8) 0.0270(4) Uani 1 1 d . . . . .
C15_2 C 0.5469(2) 0.79062(15) 0.23610(8) 0.0267(4) Uani 1 1 d . . . . .
H15_2 H 0.523479 0.858760 0.217385 0.032 Uiso 1 1 calc R U . . .
C14_2 C 0.4242(2) 0.71993(15) 0.26064(8) 0.0244(4) Uani 1 1 d . . . . .
C13_2 C 0.4599(2) 0.61756(14) 0.28672(7) 0.0231(3) Uani 1 1 d . . . . .
C12_2 C 0.0173(3) 0.10994(19) 0.59204(9) 0.0407(5) Uani 1 1 d . . . . .
H12A_2 H -0.083561 0.130029 0.609074 0.061 Uiso 1 1 calc R U . . .
H12B_2 H 0.100258 0.130618 0.625607 0.061 Uiso 1 1 calc R U . . .
H12C_2 H 0.008619 0.022054 0.575530 0.061 Uiso 1 1 calc R U . . .
C11_2 C -0.1541(2) 0.31844(19) 0.41473(9) 0.0337(4) Uani 1 1 d . . . . .
H11A_2 H -0.137921 0.407413 0.415520 0.050 Uiso 1 1 calc R U . . .
H11B_2 H -0.254924 0.295560 0.433321 0.050 Uiso 1 1 calc R U . . .
H11C_2 H -0.155529 0.276664 0.370989 0.050 Uiso 1 1 calc R U . . .
C10_2 C 0.4276(2) 0.32096(17) 0.46794(9) 0.0315(4) Uani 1 1 d . . . . .
H10A_2 H 0.443672 0.307273 0.422449 0.047 Uiso 1 1 calc R U . . .
H10B_2 H 0.492358 0.270539 0.488776 0.047 Uiso 1 1 calc R U . . .
H10C_2 H 0.458361 0.407747 0.484999 0.047 Uiso 1 1 calc R U . . .
N4_2 N 0.33814(17) 0.54516(12) 0.31535(6) 0.0234(3) Uani 1 1 d . . . . .
C3_2 C 0.1931(2) 0.52322(15) 0.41291(8) 0.0293(4) Uani 1 1 d . . . . .
H3A_2 H 0.206056 0.544177 0.459414 0.035 Uiso 1 1 calc R U . . .
H3AB_2 H 0.091634 0.548513 0.399839 0.035 Uiso 1 1 calc R U . . .
C9_2 C 0.2561(2) 0.28612(15) 0.47959(8) 0.0257(4) Uani 1 1 d . . . . .
C8_2 C 0.2149(2) 0.22035(16) 0.52843(8) 0.0286(4) Uani 1 1 d . . . . .
H8_2 H 0.295976 0.200933 0.554800 0.034 Uiso 1 1 calc R U . . .
C7_2 C 0.0586(2) 0.18266(16) 0.53942(8) 0.0302(4) Uani 1 1 d . . . . .
C6_2 C -0.0571(2) 0.21303(16) 0.50047(8) 0.0298(4) Uani 1 1 d . . . . .
H6_2 H -0.164527 0.186461 0.506948 0.036 Uiso 1 1 calc R U . . .
C5_2 C -0.0219(2) 0.28115(16) 0.45209(8) 0.0269(4) Uani 1 1 d . . . . .
C4_2 C 0.1368(2) 0.31800(15) 0.44151(7) 0.0235(3) Uani 1 1 d . . . . .
B1_3 B 0.2570(2) 0.43263(17) 0.28716(9) 0.0219(4) Uani 1 1 d . . . . .
N1_3 N 0.27650(16) 0.38299(12) 0.21930(6) 0.0209(3) Uani 1 1 d . . . . .
C1_3 C 0.2071(2) 0.45211(14) 0.17622(7) 0.0225(3) Uani 1 1 d . . . . .
B2_3 B 0.3412(2) 0.27278(17) 0.20098(9) 0.0211(4) Uani 1 1 d . . . . .
N6_3 N -0.00974(19) 0.66939(15) 0.06253(8) 0.0361(4) Uani 1 1 d . . . . .
C3_3 C 0.2260(2) 0.59401(16) 0.10098(8) 0.0289(4) Uani 1 1 d . . . . .
H3_3 H 0.289992 0.640891 0.075540 0.035 Uiso 1 1 calc R U . . .
C4_3 C 0.0622(2) 0.59644(16) 0.09896(8) 0.0279(4) Uani 1 1 d . . . . .
C5_3 C -0.0261(2) 0.52495(17) 0.13695(9) 0.0302(4) Uani 1 1 d . . . . .
H5_3 H -0.137391 0.524969 0.137282 0.036 Uiso 1 1 calc R U . . .
C6_3 C 0.0455(2) 0.45398(16) 0.17419(8) 0.0271(4) Uani 1 1 d . . . . .
H6_3 H -0.018196 0.405387 0.198948 0.033 Uiso 1 1 calc R U . . .
C7_3 C 0.0814(3) 0.7270(2) 0.01729(10) 0.0425(5) Uani 1 1 d . . . . .
H7A_3 H 0.014576 0.774152 -0.004797 0.064 Uiso 1 1 calc R U . . .
H7B_3 H 0.121017 0.664021 -0.013304 0.064 Uiso 1 1 calc R U . . .
H7C_3 H 0.170575 0.782176 0.039145 0.064 Uiso 1 1 calc R U . . .
C8_3 C -0.1776(2) 0.64068(19) 0.04780(10) 0.0409(5) Uani 1 1 d . . . . .
H8A_3 H -0.209575 0.692042 0.017746 0.061 Uiso 1 1 calc R U . . .
H8B_3 H -0.235437 0.656529 0.086546 0.061 Uiso 1 1 calc R U . . .
H8C_3 H -0.201425 0.554028 0.029143 0.061 Uiso 1 1 calc R U . . .
C2_3 C 0.2966(2) 0.52455(16) 0.13936(8) 0.0267(4) Uani 1 1 d . . . . .
H2_3 H 0.408145 0.526453 0.140516 0.032 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 1.405(2) . ?
C1_1 C2_1 1.413(2) . ?
C1_1 B2_3 1.599(2) . ?
C2_1 C3_1 1.397(2) . ?
C2_1 C8_1 1.510(3) . ?
C3_1 C4_1 1.385(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.379(3) . ?
C4_1 C9_1 1.511(2) . ?
C5_1 C6_1 1.399(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.510(3) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 C15_1 1.414(2) . ?
C10_1 C11_1 1.416(2) . ?
C10_1 B2_3 1.606(2) . ?
C11_1 C12_1 1.394(2) . ?
C11_1 C16_1 1.506(2) . ?
C12_1 C13_1 1.383(3) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.385(3) . ?
C13_1 C17_1 1.511(3) . ?
C14_1 C15_1 1.393(2) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C18_1 1.507(3) . ?
C18_1 H18A_1 0.9800 . ?
C18_1 H18B_1 0.9800 . ?
C18_1 H18C_1 0.9800 . ?
C16_1 C1_2 1.533(2) . ?
C16_1 H16A_1 0.9900 . ?
C16_1 H16B_1 0.9900 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C1_2 N5_2 1.475(2) . ?
C1_2 B1_3 1.595(2) . ?
C1_2 H1_2 1.0000 . ?
N5_2 C4_2 1.441(2) . ?
N5_2 C3_2 1.459(2) . ?
C2_2 N4_2 1.473(2) . ?
C2_2 C3_2 1.516(3) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C20_2 C14_2 1.501(2) . ?
C20_2 H20A_2 0.9800 . ?
C20_2 H20B_2 0.9800 . ?
C20_2 H20C_2 0.9800 . ?
C21_2 C16_2 1.514(3) . ?
C21_2 H21A_2 0.9800 . ?
C21_2 H21B_2 0.9800 . ?
C21_2 H21C_2 0.9800 . ?
C19_2 C18_2 1.505(2) . ?
C19_2 H19A_2 0.9800 . ?
C19_2 H19B_2 0.9800 . ?
C19_2 H19C_2 0.9800 . ?
C18_2 C17_2 1.390(3) . ?
C18_2 C13_2 1.400(2) . ?
C17_2 C16_2 1.391(2) . ?
C17_2 H17_2 0.9500 . ?
C16_2 C15_2 1.388(3) . ?
C15_2 C14_2 1.397(2) . ?
C15_2 H15_2 0.9500 . ?
C14_2 C13_2 1.405(2) . ?
C13_2 N4_2 1.446(2) . ?
C12_2 C7_2 1.512(2) . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C11_2 C5_2 1.504(3) . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C10_2 C9_2 1.507(3) . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
N4_2 B1_3 1.397(2) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C9_2 C8_2 1.397(2) . ?
C9_2 C4_2 1.403(2) . ?
C8_2 C7_2 1.387(3) . ?
C8_2 H8_2 0.9500 . ?
C7_2 C6_2 1.385(3) . ?
C6_2 C5_2 1.395(2) . ?
C6_2 H6_2 0.9500 . ?
C5_2 C4_2 1.403(3) . ?
B1_3 N1_3 1.496(2) . ?
N1_3 B2_3 1.408(2) . ?
N1_3 C1_3 1.449(2) . ?
C1_3 C6_3 1.383(2) . ?
C1_3 C2_3 1.392(2) . ?
N6_3 C4_3 1.393(2) . ?
N6_3 C7_3 1.438(3) . ?
N6_3 C8_3 1.448(3) . ?
C3_3 C2_3 1.387(2) . ?
C3_3 C4_3 1.402(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.398(3) . ?
C5_3 C6_3 1.387(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
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 . ?
C2_3 H2_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_1 117.27(15) . . ?
C6_1 C1_1 B2_3 123.52(15) . . ?
C2_1 C1_1 B2_3 119.21(15) . . ?
C3_1 C2_1 C1_1 120.47(17) . . ?
C3_1 C2_1 C8_1 118.66(16) . . ?
C1_1 C2_1 C8_1 120.84(15) . . ?
C4_1 C3_1 C2_1 122.03(17) . . ?
C4_1 C3_1 H3_1 119.0 . . ?
C2_1 C3_1 H3_1 119.0 . . ?
C5_1 C4_1 C3_1 117.48(16) . . ?
C5_1 C4_1 C9_1 120.95(18) . . ?
C3_1 C4_1 C9_1 121.57(18) . . ?
C4_1 C5_1 C6_1 122.26(17) . . ?
C4_1 C5_1 H5_1 118.9 . . ?
C6_1 C5_1 H5_1 118.9 . . ?
C5_1 C6_1 C1_1 120.47(16) . . ?
C5_1 C6_1 C7_1 116.83(16) . . ?
C1_1 C6_1 C7_1 122.68(15) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C2_1 C8_1 H8A_1 109.5 . . ?
C2_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C2_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C4_1 C9_1 H9A_1 109.5 . . ?
C4_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C4_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C15_1 C10_1 C11_1 116.71(15) . . ?
C15_1 C10_1 B2_3 123.69(15) . . ?
C11_1 C10_1 B2_3 119.55(15) . . ?
C12_1 C11_1 C10_1 121.03(16) . . ?
C12_1 C11_1 C16_1 117.72(15) . . ?
C10_1 C11_1 C16_1 121.24(15) . . ?
C13_1 C12_1 C11_1 121.89(17) . . ?
C13_1 C12_1 H12_1 119.1 . . ?
C11_1 C12_1 H12_1 119.1 . . ?
C12_1 C13_1 C14_1 117.28(16) . . ?
C12_1 C13_1 C17_1 121.37(18) . . ?
C14_1 C13_1 C17_1 121.35(18) . . ?
C13_1 C14_1 C15_1 122.64(17) . . ?
C13_1 C14_1 H14_1 118.7 . . ?
C15_1 C14_1 H14_1 118.7 . . ?
C14_1 C15_1 C10_1 120.37(16) . . ?
C14_1 C15_1 C18_1 117.50(16) . . ?
C10_1 C15_1 C18_1 122.10(15) . . ?
C15_1 C18_1 H18A_1 109.5 . . ?
C15_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
C15_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
C11_1 C16_1 C1_2 113.01(14) . . ?
C11_1 C16_1 H16A_1 109.0 . . ?
C1_2 C16_1 H16A_1 109.0 . . ?
C11_1 C16_1 H16B_1 109.0 . . ?
C1_2 C16_1 H16B_1 109.0 . . ?
H16A_1 C16_1 H16B_1 107.8 . . ?
C13_1 C17_1 H17A_1 109.5 . . ?
C13_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C13_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
N5_2 C1_2 C16_1 113.48(13) . . ?
N5_2 C1_2 B1_3 107.91(13) . . ?
C16_1 C1_2 B1_3 111.85(13) . . ?
N5_2 C1_2 H1_2 107.8 . . ?
C16_1 C1_2 H1_2 107.8 . . ?
B1_3 C1_2 H1_2 107.8 . . ?
C4_2 N5_2 C3_2 115.36(13) . . ?
C4_2 N5_2 C1_2 122.43(13) . . ?
C3_2 N5_2 C1_2 109.34(13) . . ?
N4_2 C2_2 C3_2 112.57(14) . . ?
N4_2 C2_2 H2A_2 109.1 . . ?
C3_2 C2_2 H2A_2 109.1 . . ?
N4_2 C2_2 H2AB_2 109.1 . . ?
C3_2 C2_2 H2AB_2 109.1 . . ?
H2A_2 C2_2 H2AB_2 107.8 . . ?
C14_2 C20_2 H20A_2 109.5 . . ?
C14_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
C14_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?
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 . . ?
C18_2 C19_2 H19A_2 109.5 . . ?
C18_2 C19_2 H19B_2 109.5 . . ?
H19A_2 C19_2 H19B_2 109.5 . . ?
C18_2 C19_2 H19C_2 109.5 . . ?
H19A_2 C19_2 H19C_2 109.5 . . ?
H19B_2 C19_2 H19C_2 109.5 . . ?
C17_2 C18_2 C13_2 118.88(16) . . ?
C17_2 C18_2 C19_2 119.72(16) . . ?
C13_2 C18_2 C19_2 121.35(16) . . ?
C18_2 C17_2 C16_2 122.06(17) . . ?
C18_2 C17_2 H17_2 119.0 . . ?
C16_2 C17_2 H17_2 119.0 . . ?
C15_2 C16_2 C17_2 117.88(16) . . ?
C15_2 C16_2 C21_2 122.02(16) . . ?
C17_2 C16_2 C21_2 120.06(17) . . ?
C16_2 C15_2 C14_2 122.35(16) . . ?
C16_2 C15_2 H15_2 118.8 . . ?
C14_2 C15_2 H15_2 118.8 . . ?
C15_2 C14_2 C13_2 118.20(16) . . ?
C15_2 C14_2 C20_2 120.02(15) . . ?
C13_2 C14_2 C20_2 121.76(16) . . ?
C18_2 C13_2 C14_2 120.60(16) . . ?
C18_2 C13_2 N4_2 119.09(15) . . ?
C14_2 C13_2 N4_2 120.13(15) . . ?
C7_2 C12_2 H12A_2 109.5 . . ?
C7_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C7_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C5_2 C11_2 H11A_2 109.5 . . ?
C5_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C5_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C9_2 C10_2 H10A_2 109.5 . . ?
C9_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C9_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
B1_3 N4_2 C13_2 125.54(14) . . ?
B1_3 N4_2 C2_2 121.99(14) . . ?
C13_2 N4_2 C2_2 111.67(13) . . ?
N5_2 C3_2 C2_2 111.14(14) . . ?
N5_2 C3_2 H3A_2 109.4 . . ?
C2_2 C3_2 H3A_2 109.4 . . ?
N5_2 C3_2 H3AB_2 109.4 . . ?
C2_2 C3_2 H3AB_2 109.4 . . ?
H3A_2 C3_2 H3AB_2 108.0 . . ?
C8_2 C9_2 C4_2 119.47(17) . . ?
C8_2 C9_2 C10_2 119.80(16) . . ?
C4_2 C9_2 C10_2 120.73(16) . . ?
C7_2 C8_2 C9_2 121.72(17) . . ?
C7_2 C8_2 H8_2 119.1 . . ?
C9_2 C8_2 H8_2 119.1 . . ?
C6_2 C7_2 C8_2 117.82(16) . . ?
C6_2 C7_2 C12_2 121.55(18) . . ?
C8_2 C7_2 C12_2 120.63(18) . . ?
C7_2 C6_2 C5_2 122.56(17) . . ?
C7_2 C6_2 H6_2 118.7 . . ?
C5_2 C6_2 H6_2 118.7 . . ?
C6_2 C5_2 C4_2 118.79(17) . . ?
C6_2 C5_2 C11_2 119.56(17) . . ?
C4_2 C5_2 C11_2 121.58(16) . . ?
C5_2 C4_2 C9_2 119.62(16) . . ?
C5_2 C4_2 N5_2 124.58(15) . . ?
C9_2 C4_2 N5_2 115.79(15) . . ?
N4_2 B1_3 N1_3 121.16(15) . . ?
N4_2 B1_3 C1_2 119.74(15) . . ?
N1_3 B1_3 C1_2 119.09(14) . . ?
B2_3 N1_3 C1_3 124.80(14) . . ?
B2_3 N1_3 B1_3 121.82(14) . . ?
C1_3 N1_3 B1_3 113.05(13) . . ?
C6_3 C1_3 C2_3 117.51(15) . . ?
C6_3 C1_3 N1_3 119.27(15) . . ?
C2_3 C1_3 N1_3 123.08(15) . . ?
N1_3 B2_3 C1_1 120.63(15) . . ?
N1_3 B2_3 C10_1 118.17(14) . . ?
C1_1 B2_3 C10_1 121.02(14) . . ?
C4_3 N6_3 C7_3 119.08(16) . . ?
C4_3 N6_3 C8_3 118.27(16) . . ?
C7_3 N6_3 C8_3 116.12(16) . . ?
C2_3 C3_3 C4_3 121.34(16) . . ?
C2_3 C3_3 H3_3 119.3 . . ?
C4_3 C3_3 H3_3 119.3 . . ?
N6_3 C4_3 C5_3 121.09(17) . . ?
N6_3 C4_3 C3_3 122.01(16) . . ?
C5_3 C4_3 C3_3 116.86(16) . . ?
C6_3 C5_3 C4_3 121.25(17) . . ?
C6_3 C5_3 H5_3 119.4 . . ?
C4_3 C5_3 H5_3 119.4 . . ?
C1_3 C6_3 C5_3 121.72(16) . . ?
C1_3 C6_3 H6_3 119.1 . . ?
C5_3 C6_3 H6_3 119.1 . . ?
N6_3 C7_3 H7A_3 109.5 . . ?
N6_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
N6_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
N6_3 C8_3 H8A_3 109.5 . . ?
N6_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
N6_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C3_3 C2_3 C1_3 121.30(17) . . ?
C3_3 C2_3 H2_3 119.4 . . ?
C1_3 C2_3 H2_3 119.4 . . ?
 
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 -0.6(2) . . . . ?
B2_3 C1_1 C2_1 C3_1 179.89(15) . . . . ?
C6_1 C1_1 C2_1 C8_1 -178.76(16) . . . . ?
B2_3 C1_1 C2_1 C8_1 1.7(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 1.0(3) . . . . ?
C8_1 C2_1 C3_1 C4_1 179.22(17) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.7(3) . . . . ?
C2_1 C3_1 C4_1 C9_1 179.21(17) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.1(3) . . . . ?
C9_1 C4_1 C5_1 C6_1 -179.89(17) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.3(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 178.72(17) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0(2) . . . . ?
B2_3 C1_1 C6_1 C5_1 179.44(16) . . . . ?
C2_1 C1_1 C6_1 C7_1 -178.34(16) . . . . ?
B2_3 C1_1 C6_1 C7_1 1.1(3) . . . . ?
C15_1 C10_1 C11_1 C12_1 -2.5(2) . . . . ?
B2_3 C10_1 C11_1 C12_1 174.94(14) . . . . ?
C15_1 C10_1 C11_1 C16_1 176.18(14) . . . . ?
B2_3 C10_1 C11_1 C16_1 -6.4(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 3.2(2) . . . . ?
C16_1 C11_1 C12_1 C13_1 -175.49(15) . . . . ?
C11_1 C12_1 C13_1 C14_1 -1.3(2) . . . . ?
C11_1 C12_1 C13_1 C17_1 178.67(16) . . . . ?
C12_1 C13_1 C14_1 C15_1 -1.2(3) . . . . ?
C17_1 C13_1 C14_1 C15_1 178.84(17) . . . . ?
C13_1 C14_1 C15_1 C10_1 1.8(3) . . . . ?
C13_1 C14_1 C15_1 C18_1 179.91(16) . . . . ?
C11_1 C10_1 C15_1 C14_1 0.1(2) . . . . ?
B2_3 C10_1 C15_1 C14_1 -177.24(15) . . . . ?
C11_1 C10_1 C15_1 C18_1 -177.97(15) . . . . ?
B2_3 C10_1 C15_1 C18_1 4.7(2) . . . . ?
C12_1 C11_1 C16_1 C1_2 108.15(16) . . . . ?
C10_1 C11_1 C16_1 C1_2 -70.55(19) . . . . ?
C11_1 C16_1 C1_2 N5_2 -68.31(18) . . . . ?
C11_1 C16_1 C1_2 B1_3 54.07(18) . . . . ?
C16_1 C1_2 N5_2 C4_2 -38.4(2) . . . . ?
B1_3 C1_2 N5_2 C4_2 -162.91(14) . . . . ?
C16_1 C1_2 N5_2 C3_2 -177.92(14) . . . . ?
B1_3 C1_2 N5_2 C3_2 57.55(17) . . . . ?
C13_2 C18_2 C17_2 C16_2 0.8(2) . . . . ?
C19_2 C18_2 C17_2 C16_2 -176.82(16) . . . . ?
C18_2 C17_2 C16_2 C15_2 -0.4(3) . . . . ?
C18_2 C17_2 C16_2 C21_2 177.33(16) . . . . ?
C17_2 C16_2 C15_2 C14_2 0.8(2) . . . . ?
C21_2 C16_2 C15_2 C14_2 -176.88(16) . . . . ?
C16_2 C15_2 C14_2 C13_2 -1.6(2) . . . . ?
C16_2 C15_2 C14_2 C20_2 177.21(15) . . . . ?
C17_2 C18_2 C13_2 C14_2 -1.7(2) . . . . ?
C19_2 C18_2 C13_2 C14_2 175.91(15) . . . . ?
C17_2 C18_2 C13_2 N4_2 -176.75(14) . . . . ?
C19_2 C18_2 C13_2 N4_2 0.9(2) . . . . ?
C15_2 C14_2 C13_2 C18_2 2.1(2) . . . . ?
C20_2 C14_2 C13_2 C18_2 -176.74(15) . . . . ?
C15_2 C14_2 C13_2 N4_2 177.07(14) . . . . ?
C20_2 C14_2 C13_2 N4_2 -1.7(2) . . . . ?
C18_2 C13_2 N4_2 B1_3 -83.7(2) . . . . ?
C14_2 C13_2 N4_2 B1_3 101.18(19) . . . . ?
C18_2 C13_2 N4_2 C2_2 86.05(18) . . . . ?
C14_2 C13_2 N4_2 C2_2 -89.02(18) . . . . ?
C3_2 C2_2 N4_2 B1_3 -13.7(2) . . . . ?
C3_2 C2_2 N4_2 C13_2 176.12(14) . . . . ?
C4_2 N5_2 C3_2 C2_2 146.72(15) . . . . ?
C1_2 N5_2 C3_2 C2_2 -70.59(18) . . . . ?
N4_2 C2_2 C3_2 N5_2 45.5(2) . . . . ?
C4_2 C9_2 C8_2 C7_2 1.7(3) . . . . ?
C10_2 C9_2 C8_2 C7_2 -177.70(16) . . . . ?
C9_2 C8_2 C7_2 C6_2 -0.4(3) . . . . ?
C9_2 C8_2 C7_2 C12_2 179.10(16) . . . . ?
C8_2 C7_2 C6_2 C5_2 -1.2(3) . . . . ?
C12_2 C7_2 C6_2 C5_2 179.29(17) . . . . ?
C7_2 C6_2 C5_2 C4_2 1.5(3) . . . . ?
C7_2 C6_2 C5_2 C11_2 -175.60(17) . . . . ?
C6_2 C5_2 C4_2 C9_2 -0.1(2) . . . . ?
C11_2 C5_2 C4_2 C9_2 176.86(16) . . . . ?
C6_2 C5_2 C4_2 N5_2 -178.37(15) . . . . ?
C11_2 C5_2 C4_2 N5_2 -1.4(3) . . . . ?
C8_2 C9_2 C4_2 C5_2 -1.4(2) . . . . ?
C10_2 C9_2 C4_2 C5_2 178.01(15) . . . . ?
C8_2 C9_2 C4_2 N5_2 176.99(14) . . . . ?
C10_2 C9_2 C4_2 N5_2 -3.6(2) . . . . ?
C3_2 N5_2 C4_2 C5_2 83.7(2) . . . . ?
C1_2 N5_2 C4_2 C5_2 -53.7(2) . . . . ?
C3_2 N5_2 C4_2 C9_2 -94.60(18) . . . . ?
C1_2 N5_2 C4_2 C9_2 128.06(16) . . . . ?
C13_2 N4_2 B1_3 N1_3 -7.8(3) . . . . ?
C2_2 N4_2 B1_3 N1_3 -176.60(15) . . . . ?
C13_2 N4_2 B1_3 C1_2 173.73(15) . . . . ?
C2_2 N4_2 B1_3 C1_2 4.9(2) . . . . ?
N5_2 C1_2 B1_3 N4_2 -26.2(2) . . . . ?
C16_1 C1_2 B1_3 N4_2 -151.73(15) . . . . ?
N5_2 C1_2 B1_3 N1_3 155.26(14) . . . . ?
C16_1 C1_2 B1_3 N1_3 29.8(2) . . . . ?
N4_2 B1_3 N1_3 B2_3 116.72(18) . . . . ?
C1_2 B1_3 N1_3 B2_3 -64.8(2) . . . . ?
N4_2 B1_3 N1_3 C1_3 -69.6(2) . . . . ?
C1_2 B1_3 N1_3 C1_3 108.92(16) . . . . ?
B2_3 N1_3 C1_3 C6_3 108.76(19) . . . . ?
B1_3 N1_3 C1_3 C6_3 -64.73(19) . . . . ?
B2_3 N1_3 C1_3 C2_3 -75.8(2) . . . . ?
B1_3 N1_3 C1_3 C2_3 110.66(18) . . . . ?
C1_3 N1_3 B2_3 C1_1 3.3(2) . . . . ?
B1_3 N1_3 B2_3 C1_1 176.22(15) . . . . ?
C1_3 N1_3 B2_3 C10_1 -171.83(14) . . . . ?
B1_3 N1_3 B2_3 C10_1 1.1(2) . . . . ?
C6_1 C1_1 B2_3 N1_3 79.7(2) . . . . ?
C2_1 C1_1 B2_3 N1_3 -100.88(19) . . . . ?
C6_1 C1_1 B2_3 C10_1 -105.39(19) . . . . ?
C2_1 C1_1 B2_3 C10_1 74.1(2) . . . . ?
C15_1 C10_1 B2_3 N1_3 -130.84(17) . . . . ?
C11_1 C10_1 B2_3 N1_3 51.9(2) . . . . ?
C15_1 C10_1 B2_3 C1_1 54.1(2) . . . . ?
C11_1 C10_1 B2_3 C1_1 -123.15(17) . . . . ?
C7_3 N6_3 C4_3 C5_3 -170.90(18) . . . . ?
C8_3 N6_3 C4_3 C5_3 -20.3(3) . . . . ?
C7_3 N6_3 C4_3 C3_3 11.2(3) . . . . ?
C8_3 N6_3 C4_3 C3_3 161.77(18) . . . . ?
C2_3 C3_3 C4_3 N6_3 177.47(17) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.5(3) . . . . ?
N6_3 C4_3 C5_3 C6_3 -178.78(17) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.8(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.1(2) . . . . ?
N1_3 C1_3 C6_3 C5_3 175.71(15) . . . . ?
C4_3 C5_3 C6_3 C1_3 1.0(3) . . . . ?
C4_3 C3_3 C2_3 C1_3 1.6(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 -1.4(2) . . . . ?
N1_3 C1_3 C2_3 C3_3 -176.83(15) . . . . ?
 
_refine_diff_density_max    0.319
_refine_diff_density_min   -0.271
_refine_diff_density_rms    0.044



