
data_4

# 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          'C28 H20 B2 Br6 N2, C6 H6'
_chemical_formula_sum             'C34 H26 B2 Br6 N2'
_chemical_formula_weight          963.65

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'
 'Br'  'Br'  -0.2901   2.4595
 '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                    13.475(3)
_cell_length_b                    19.327(3)
_cell_length_c                    14.243(3)
_cell_angle_alpha                 90
_cell_angle_beta                  114.592(16)
_cell_angle_gamma                 90
_cell_volume                      3372.8(12)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     9857
_cell_measurement_theta_min       2.63
_cell_measurement_theta_max       26.73
 

_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             orange
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.898          
_exptl_crystal_F_000              1856
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.359
_exptl_crystal_size_mid           0.322
_exptl_crystal_size_min           0.210
_exptl_absorpt_coefficient_mu     7.170
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.1056
_exptl_absorpt_correction_T_max   0.2240
_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             40140
_diffrn_reflns_av_unetI/netI      0.0279
_diffrn_reflns_av_R_equivalents   0.0423
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          2.630
_diffrn_reflns_theta_max          26.020
_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              6639
_reflns_number_gt                 5835
_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 distances between atoms XXX and YYY 
were restrained to the value of ???.

;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0311P)²+5.7576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          6639
_refine_ls_number_parameters      405
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0333
_refine_ls_R_factor_gt            0.0273
_refine_ls_wR_factor_ref          0.0699
_refine_ls_wR_factor_gt           0.0674
_refine_ls_goodness_of_fit_ref    1.035
_refine_ls_restrained_S_all       1.035
_refine_ls_shift/su_max           0.002
_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 0.7561(3) 0.3430(2) 0.8144(3) 0.0420(9) Uani 1 1 d . . . . .
H1_1 H 0.748261 0.368888 0.867591 0.050 Uiso 1 1 calc R U . . .
C2_1 C 0.7331(3) 0.2730(2) 0.8043(3) 0.0391(9) Uani 1 1 d . . . . .
H2_1 H 0.708260 0.250950 0.850211 0.047 Uiso 1 1 calc R U . . .
C3_1 C 0.7458(3) 0.23534(19) 0.7290(3) 0.0366(9) Uani 1 1 d . . . . .
H3_1 H 0.730203 0.187182 0.723130 0.044 Uiso 1 1 calc R U . . .
C4_1 C 0.7809(3) 0.2666(2) 0.6617(3) 0.0366(9) Uani 1 1 d . . . . .
H4_1 H 0.790546 0.240096 0.610028 0.044 Uiso 1 1 calc R U . . .
C5_1 C 0.8022(3) 0.3369(2) 0.6694(3) 0.0391(9) Uani 1 1 d . . . . .
H5_1 H 0.824712 0.358799 0.621862 0.047 Uiso 1 1 calc R U . . .
C6_1 C 0.7907(3) 0.3753(2) 0.7465(3) 0.0410(9) Uani 1 1 d . . . . .
H6_1 H 0.806487 0.423459 0.752695 0.049 Uiso 1 1 calc R U . . .
C1_2 C 0.3370(2) 0.23169(14) 0.5672(2) 0.0153(6) Uani 1 1 d . . . . .
H1_2 H 0.404551 0.202937 0.599149 0.018 Uiso 1 1 calc R U . . .
C2_2 C 0.2556(2) 0.19083(14) 0.4790(2) 0.0161(6) Uani 1 1 d . . . . .
C3_2 C 0.2485(3) 0.11956(15) 0.4883(2) 0.0206(6) Uani 1 1 d . . . . .
H3_2 H 0.300531 0.096440 0.547032 0.025 Uiso 1 1 calc R U . . .
C4_2 C 0.1664(3) 0.08197(16) 0.4129(2) 0.0246(7) Uani 1 1 d . . . . .
H4_2 H 0.162300 0.033298 0.420022 0.030 Uiso 1 1 calc R U . . .
C5_2 C 0.0898(3) 0.11549(16) 0.3268(2) 0.0233(7) Uani 1 1 d . . . . .
H5_2 H 0.032636 0.089817 0.275626 0.028 Uiso 1 1 calc R U . . .
C6_2 C 0.0967(3) 0.18604(15) 0.3156(2) 0.0190(6) Uani 1 1 d . . . . .
H6_2 H 0.045120 0.208719 0.256181 0.023 Uiso 1 1 calc R U . . .
C7_2 C 0.1798(2) 0.22431(14) 0.3917(2) 0.0148(6) Uani 1 1 d . . . . .
C8_2 C 0.1896(2) 0.30018(14) 0.3825(2) 0.0157(6) Uani 1 1 d . . . . .
C9_2 C 0.2972(2) 0.33062(14) 0.4399(2) 0.0159(6) Uani 1 1 d . . . . .
C10_2 C 0.3329(3) 0.38838(15) 0.4026(2) 0.0205(6) Uani 1 1 d . . . . .
H10_2 H 0.285982 0.409240 0.339186 0.025 Uiso 1 1 calc R U . . .
C11_2 C 0.4368(3) 0.41501(17) 0.4582(3) 0.0261(7) Uani 1 1 d . . . . .
H11_2 H 0.461484 0.453369 0.432028 0.031 Uiso 1 1 calc R U . . .
C12_2 C 0.5042(3) 0.38561(17) 0.5518(3) 0.0262(7) Uani 1 1 d . . . . .
H12_2 H 0.573797 0.405353 0.591408 0.031 Uiso 1 1 calc R U . . .
C13_2 C 0.4707(2) 0.32735(16) 0.5880(2) 0.0216(6) Uani 1 1 d . . . . .
H13_2 H 0.518183 0.307096 0.651694 0.026 Uiso 1 1 calc R U . . .
C14_2 C 0.3684(2) 0.29837(14) 0.5320(2) 0.0164(6) Uani 1 1 d . . . . .
C1_3 C 0.2899(2) 0.24190(15) 0.6522(2) 0.0152(6) Uani 1 1 d . . . . .
H1_3 H 0.271435 0.194809 0.669342 0.018 Uiso 1 1 calc R U . . .
C2_3 C 0.1862(2) 0.28340(14) 0.6128(2) 0.0138(6) Uani 1 1 d . . . . .
C3_3 C 0.0864(2) 0.25239(15) 0.5535(2) 0.0179(6) Uani 1 1 d . . . . .
H3_3 H 0.083394 0.204052 0.540464 0.021 Uiso 1 1 calc R U . . .
C4_3 C -0.0090(2) 0.29134(16) 0.5131(2) 0.0209(6) Uani 1 1 d . . . . .
H4_3 H -0.076657 0.269700 0.472386 0.025 Uiso 1 1 calc R U . . .
C5_3 C -0.0051(3) 0.36202(16) 0.5325(2) 0.0211(6) Uani 1 1 d . . . . .
H5_3 H -0.070012 0.388785 0.503650 0.025 Uiso 1 1 calc R U . . .
C6_3 C 0.0923(2) 0.39342(15) 0.5931(2) 0.0166(6) Uani 1 1 d . . . . .
H6_3 H 0.093927 0.441440 0.607922 0.020 Uiso 1 1 calc R U . . .
C7_3 C 0.1896(2) 0.35453(14) 0.6334(2) 0.0146(6) Uani 1 1 d . . . . .
C8_3 C 0.2944(2) 0.38643(14) 0.7024(2) 0.0144(6) Uani 1 1 d . . . . .
C9_3 C 0.3764(2) 0.34137(15) 0.7769(2) 0.0161(6) Uani 1 1 d . . . . .
C10_3 C 0.4538(2) 0.36475(16) 0.8731(2) 0.0203(6) Uani 1 1 d . . . . .
H10_3 H 0.453373 0.411680 0.892792 0.024 Uiso 1 1 calc R U . . .
C11_3 C 0.5304(3) 0.31930(16) 0.9389(2) 0.0231(7) Uani 1 1 d . . . . .
H11_3 H 0.581085 0.334842 1.004692 0.028 Uiso 1 1 calc R U . . .
C12_3 C 0.5338(3) 0.25109(16) 0.9097(2) 0.0221(6) Uani 1 1 d . . . . .
H12_3 H 0.588868 0.220740 0.953876 0.026 Uiso 1 1 calc R U . . .
C13_3 C 0.4565(2) 0.22740(15) 0.8156(2) 0.0173(6) Uani 1 1 d . . . . .
H13_3 H 0.458942 0.180717 0.795838 0.021 Uiso 1 1 calc R U . . .
C14_3 C 0.3757(2) 0.27123(14) 0.7503(2) 0.0149(6) Uani 1 1 d . . . . .
N1_4 N 0.3056(2) 0.45312(12) 0.69208(19) 0.0171(5) Uani 1 1 d D . . . .
H1_4 H 0.2484(16) 0.4719(14) 0.6424(17) 0.011(8) Uiso 1 1 d D . . . .
Br1_4 Br 0.54391(2) 0.48699(2) 0.76900(3) 0.02655(9) Uani 1 1 d . . . . .
Br2_4 Br 0.33721(2) 0.58783(2) 0.63292(3) 0.02382(8) Uani 1 1 d . . . . .
Br3_4 Br 0.38112(3) 0.54452(2) 0.87153(2) 0.02775(9) Uani 1 1 d . . . . .
B1_4 B 0.3907(3) 0.51156(17) 0.7413(3) 0.0194(7) Uani 1 1 d . . . . .
N1_5 N 0.1029(2) 0.33554(13) 0.3245(2) 0.0194(5) Uani 1 1 d D . . . .
H1_5 H 0.0443(16) 0.3094(14) 0.299(2) 0.021(9) Uiso 1 1 d D . . . .
Br1_5 Br 0.09983(3) 0.43330(2) 0.16671(3) 0.03187(9) Uani 1 1 d . . . . .
Br2_5 Br -0.09056(3) 0.41741(2) 0.25231(3) 0.03366(10) Uani 1 1 d . . . . .
Br3_5 Br 0.14405(3) 0.48172(2) 0.40561(2) 0.02270(8) Uani 1 1 d . . . . .
B1_5 B 0.0711(3) 0.41218(18) 0.2929(3) 0.0218(7) 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_1 C2_1 1.383(6) . ?
C1_1 C6_1 1.384(6) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.364(6) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.374(6) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.382(5) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.387(6) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C1_2 C2_2 1.502(4) . ?
C1_2 C14_2 1.506(4) . ?
C1_2 C1_3 1.596(4) . ?
C1_2 H1_2 1.0000 . ?
C2_2 C3_2 1.391(4) . ?
C2_2 C7_2 1.397(4) . ?
C3_2 C4_2 1.384(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.392(5) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.380(4) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.402(4) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.483(4) . ?
C8_2 N1_5 1.308(4) . ?
C8_2 C9_2 1.459(4) . ?
C9_2 C10_2 1.405(4) . ?
C9_2 C14_2 1.408(4) . ?
C10_2 C11_2 1.388(5) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.385(5) . ?
C11_2 H11_2 0.9500 . ?
C12_2 C13_2 1.390(5) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.391(4) . ?
C13_2 H13_2 0.9500 . ?
C1_3 C2_3 1.502(4) . ?
C1_3 C14_3 1.504(4) . ?
C1_3 H1_3 1.0000 . ?
C2_3 C3_3 1.392(4) . ?
C2_3 C7_3 1.402(4) . ?
C3_3 C4_3 1.391(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.390(4) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.376(4) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.410(4) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.478(4) . ?
C8_3 N1_4 1.313(4) . ?
C8_3 C9_3 1.459(4) . ?
C9_3 C14_3 1.406(4) . ?
C9_3 C10_3 1.407(4) . ?
C10_3 C11_3 1.382(4) . ?
C10_3 H10_3 0.9500 . ?
C11_3 C12_3 1.389(4) . ?
C11_3 H11_3 0.9500 . ?
C12_3 C13_3 1.388(4) . ?
C12_3 H12_3 0.9500 . ?
C13_3 C14_3 1.388(4) . ?
C13_3 H13_3 0.9500 . ?
N1_4 B1_4 1.554(4) . ?
N1_4 H1_4 0.878(5) . ?
Br1_4 B1_4 1.991(3) . ?
Br2_4 B1_4 2.037(3) . ?
Br3_4 B1_4 2.015(4) . ?
N1_5 B1_5 1.555(4) . ?
N1_5 H1_5 0.878(5) . ?
Br1_5 B1_5 2.031(4) . ?
Br2_5 B1_5 2.010(4) . ?
Br3_5 B1_5 2.009(4) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C2_1 C1_1 C6_1 119.7(4) . . ?
C2_1 C1_1 H1_1 120.1 . . ?
C6_1 C1_1 H1_1 120.1 . . ?
C3_1 C2_1 C1_1 120.5(4) . . ?
C3_1 C2_1 H2_1 119.8 . . ?
C1_1 C2_1 H2_1 119.8 . . ?
C2_1 C3_1 C4_1 120.4(4) . . ?
C2_1 C3_1 H3_1 119.8 . . ?
C4_1 C3_1 H3_1 119.8 . . ?
C3_1 C4_1 C5_1 119.8(4) . . ?
C3_1 C4_1 H4_1 120.1 . . ?
C5_1 C4_1 H4_1 120.1 . . ?
C4_1 C5_1 C6_1 120.1(4) . . ?
C4_1 C5_1 H5_1 119.9 . . ?
C6_1 C5_1 H5_1 119.9 . . ?
C1_1 C6_1 C5_1 119.5(4) . . ?
C1_1 C6_1 H6_1 120.3 . . ?
C5_1 C6_1 H6_1 120.3 . . ?
C2_2 C1_2 C14_2 112.3(2) . . ?
C2_2 C1_2 C1_3 108.5(2) . . ?
C14_2 C1_2 C1_3 113.7(2) . . ?
C2_2 C1_2 H1_2 107.3 . . ?
C14_2 C1_2 H1_2 107.3 . . ?
C1_3 C1_2 H1_2 107.3 . . ?
C3_2 C2_2 C7_2 119.3(3) . . ?
C3_2 C2_2 C1_2 119.8(3) . . ?
C7_2 C2_2 C1_2 120.6(3) . . ?
C4_2 C3_2 C2_2 120.7(3) . . ?
C4_2 C3_2 H3_2 119.6 . . ?
C2_2 C3_2 H3_2 119.6 . . ?
C3_2 C4_2 C5_2 120.0(3) . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C6_2 C5_2 C4_2 120.0(3) . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C7_2 120.2(3) . . ?
C5_2 C6_2 H6_2 119.9 . . ?
C7_2 C6_2 H6_2 119.9 . . ?
C2_2 C7_2 C6_2 119.8(3) . . ?
C2_2 C7_2 C8_2 118.6(3) . . ?
C6_2 C7_2 C8_2 121.7(3) . . ?
N1_5 C8_2 C9_2 124.1(3) . . ?
N1_5 C8_2 C7_2 118.9(3) . . ?
C9_2 C8_2 C7_2 116.9(3) . . ?
C10_2 C9_2 C14_2 119.7(3) . . ?
C10_2 C9_2 C8_2 121.7(3) . . ?
C14_2 C9_2 C8_2 118.5(3) . . ?
C11_2 C10_2 C9_2 120.1(3) . . ?
C11_2 C10_2 H10_2 119.9 . . ?
C9_2 C10_2 H10_2 119.9 . . ?
C12_2 C11_2 C10_2 119.9(3) . . ?
C12_2 C11_2 H11_2 120.0 . . ?
C10_2 C11_2 H11_2 120.0 . . ?
C11_2 C12_2 C13_2 120.3(3) . . ?
C11_2 C12_2 H12_2 119.8 . . ?
C13_2 C12_2 H12_2 119.8 . . ?
C12_2 C13_2 C14_2 120.7(3) . . ?
C12_2 C13_2 H13_2 119.6 . . ?
C14_2 C13_2 H13_2 119.6 . . ?
C13_2 C14_2 C9_2 119.0(3) . . ?
C13_2 C14_2 C1_2 120.2(3) . . ?
C9_2 C14_2 C1_2 120.8(3) . . ?
C2_3 C1_3 C14_3 112.4(2) . . ?
C2_3 C1_3 C1_2 112.6(2) . . ?
C14_3 C1_3 C1_2 110.9(2) . . ?
C2_3 C1_3 H1_3 106.9 . . ?
C14_3 C1_3 H1_3 106.9 . . ?
C1_2 C1_3 H1_3 106.9 . . ?
C3_3 C2_3 C7_3 119.2(3) . . ?
C3_3 C2_3 C1_3 120.7(3) . . ?
C7_3 C2_3 C1_3 120.0(3) . . ?
C4_3 C3_3 C2_3 120.8(3) . . ?
C4_3 C3_3 H3_3 119.6 . . ?
C2_3 C3_3 H3_3 119.6 . . ?
C5_3 C4_3 C3_3 119.8(3) . . ?
C5_3 C4_3 H4_3 120.1 . . ?
C3_3 C4_3 H4_3 120.1 . . ?
C6_3 C5_3 C4_3 120.4(3) . . ?
C6_3 C5_3 H5_3 119.8 . . ?
C4_3 C5_3 H5_3 119.8 . . ?
C5_3 C6_3 C7_3 120.2(3) . . ?
C5_3 C6_3 H6_3 119.9 . . ?
C7_3 C6_3 H6_3 119.9 . . ?
C2_3 C7_3 C6_3 119.6(3) . . ?
C2_3 C7_3 C8_3 119.2(3) . . ?
C6_3 C7_3 C8_3 121.2(3) . . ?
N1_4 C8_3 C9_3 125.4(3) . . ?
N1_4 C8_3 C7_3 117.2(2) . . ?
C9_3 C8_3 C7_3 117.4(2) . . ?
C14_3 C9_3 C10_3 119.4(3) . . ?
C14_3 C9_3 C8_3 117.5(2) . . ?
C10_3 C9_3 C8_3 123.1(3) . . ?
C11_3 C10_3 C9_3 119.9(3) . . ?
C11_3 C10_3 H10_3 120.1 . . ?
C9_3 C10_3 H10_3 120.1 . . ?
C10_3 C11_3 C12_3 120.6(3) . . ?
C10_3 C11_3 H11_3 119.7 . . ?
C12_3 C11_3 H11_3 119.7 . . ?
C13_3 C12_3 C11_3 119.8(3) . . ?
C13_3 C12_3 H12_3 120.1 . . ?
C11_3 C12_3 H12_3 120.1 . . ?
C12_3 C13_3 C14_3 120.7(3) . . ?
C12_3 C13_3 H13_3 119.7 . . ?
C14_3 C13_3 H13_3 119.7 . . ?
C13_3 C14_3 C9_3 119.5(3) . . ?
C13_3 C14_3 C1_3 118.5(3) . . ?
C9_3 C14_3 C1_3 122.0(3) . . ?
C8_3 N1_4 B1_4 139.5(3) . . ?
C8_3 N1_4 H1_4 113(2) . . ?
B1_4 N1_4 H1_4 107(2) . . ?
N1_4 B1_4 Br1_4 115.2(2) . . ?
N1_4 B1_4 Br3_4 109.1(2) . . ?
Br1_4 B1_4 Br3_4 110.58(16) . . ?
N1_4 B1_4 Br2_4 102.81(19) . . ?
Br1_4 B1_4 Br2_4 109.49(17) . . ?
Br3_4 B1_4 Br2_4 109.30(15) . . ?
C8_2 N1_5 B1_5 138.3(3) . . ?
C8_2 N1_5 H1_5 112(2) . . ?
B1_5 N1_5 H1_5 110(2) . . ?
N1_5 B1_5 Br3_5 114.9(2) . . ?
N1_5 B1_5 Br2_5 105.4(2) . . ?
Br3_5 B1_5 Br2_5 107.91(17) . . ?
N1_5 B1_5 Br1_5 108.5(2) . . ?
Br3_5 B1_5 Br1_5 111.25(17) . . ?
Br2_5 B1_5 Br1_5 108.55(16) . . ?
 
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 1.0(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.4(6) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.8(6) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.6(6) . . . . ?
C2_1 C1_1 C6_1 C5_1 -0.2(6) . . . . ?
C4_1 C5_1 C6_1 C1_1 -1.1(6) . . . . ?
C14_2 C1_2 C2_2 C3_2 155.5(3) . . . . ?
C1_3 C1_2 C2_2 C3_2 -77.9(3) . . . . ?
C14_2 C1_2 C2_2 C7_2 -30.8(4) . . . . ?
C1_3 C1_2 C2_2 C7_2 95.8(3) . . . . ?
C7_2 C2_2 C3_2 C4_2 -1.0(5) . . . . ?
C1_2 C2_2 C3_2 C4_2 172.8(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.1(5) . . . . ?
C3_2 C4_2 C5_2 C6_2 1.1(5) . . . . ?
C4_2 C5_2 C6_2 C7_2 -1.1(5) . . . . ?
C3_2 C2_2 C7_2 C6_2 1.0(4) . . . . ?
C1_2 C2_2 C7_2 C6_2 -172.7(3) . . . . ?
C3_2 C2_2 C7_2 C8_2 -179.2(3) . . . . ?
C1_2 C2_2 C7_2 C8_2 7.1(4) . . . . ?
C5_2 C6_2 C7_2 C2_2 0.0(4) . . . . ?
C5_2 C6_2 C7_2 C8_2 -179.8(3) . . . . ?
C2_2 C7_2 C8_2 N1_5 -156.1(3) . . . . ?
C6_2 C7_2 C8_2 N1_5 23.6(4) . . . . ?
C2_2 C7_2 C8_2 C9_2 23.8(4) . . . . ?
C6_2 C7_2 C8_2 C9_2 -156.5(3) . . . . ?
N1_5 C8_2 C9_2 C10_2 -32.8(4) . . . . ?
C7_2 C8_2 C9_2 C10_2 147.3(3) . . . . ?
N1_5 C8_2 C9_2 C14_2 150.9(3) . . . . ?
C7_2 C8_2 C9_2 C14_2 -29.0(4) . . . . ?
C14_2 C9_2 C10_2 C11_2 -2.3(4) . . . . ?
C8_2 C9_2 C10_2 C11_2 -178.5(3) . . . . ?
C9_2 C10_2 C11_2 C12_2 -1.5(5) . . . . ?
C10_2 C11_2 C12_2 C13_2 3.2(5) . . . . ?
C11_2 C12_2 C13_2 C14_2 -1.1(5) . . . . ?
C12_2 C13_2 C14_2 C9_2 -2.7(4) . . . . ?
C12_2 C13_2 C14_2 C1_2 174.5(3) . . . . ?
C10_2 C9_2 C14_2 C13_2 4.4(4) . . . . ?
C8_2 C9_2 C14_2 C13_2 -179.3(3) . . . . ?
C10_2 C9_2 C14_2 C1_2 -172.8(3) . . . . ?
C8_2 C9_2 C14_2 C1_2 3.5(4) . . . . ?
C2_2 C1_2 C14_2 C13_2 -151.7(3) . . . . ?
C1_3 C1_2 C14_2 C13_2 84.5(3) . . . . ?
C2_2 C1_2 C14_2 C9_2 25.4(4) . . . . ?
C1_3 C1_2 C14_2 C9_2 -98.3(3) . . . . ?
C2_2 C1_2 C1_3 C2_3 -63.2(3) . . . . ?
C14_2 C1_2 C1_3 C2_3 62.6(3) . . . . ?
C2_2 C1_2 C1_3 C14_3 169.9(2) . . . . ?
C14_2 C1_2 C1_3 C14_3 -64.3(3) . . . . ?
C14_3 C1_3 C2_3 C3_3 -152.7(3) . . . . ?
C1_2 C1_3 C2_3 C3_3 81.3(3) . . . . ?
C14_3 C1_3 C2_3 C7_3 29.0(4) . . . . ?
C1_2 C1_3 C2_3 C7_3 -97.1(3) . . . . ?
C7_3 C2_3 C3_3 C4_3 1.2(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 -177.1(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.4(5) . . . . ?
C3_3 C4_3 C5_3 C6_3 -1.3(5) . . . . ?
C4_3 C5_3 C6_3 C7_3 2.1(4) . . . . ?
C3_3 C2_3 C7_3 C6_3 -0.5(4) . . . . ?
C1_3 C2_3 C7_3 C6_3 177.9(2) . . . . ?
C3_3 C2_3 C7_3 C8_3 175.7(3) . . . . ?
C1_3 C2_3 C7_3 C8_3 -5.9(4) . . . . ?
C5_3 C6_3 C7_3 C2_3 -1.2(4) . . . . ?
C5_3 C6_3 C7_3 C8_3 -177.3(3) . . . . ?
C2_3 C7_3 C8_3 N1_4 156.3(3) . . . . ?
C6_3 C7_3 C8_3 N1_4 -27.6(4) . . . . ?
C2_3 C7_3 C8_3 C9_3 -24.1(4) . . . . ?
C6_3 C7_3 C8_3 C9_3 152.0(3) . . . . ?
N1_4 C8_3 C9_3 C14_3 -151.7(3) . . . . ?
C7_3 C8_3 C9_3 C14_3 28.7(4) . . . . ?
N1_4 C8_3 C9_3 C10_3 29.3(5) . . . . ?
C7_3 C8_3 C9_3 C10_3 -150.3(3) . . . . ?
C14_3 C9_3 C10_3 C11_3 2.2(5) . . . . ?
C8_3 C9_3 C10_3 C11_3 -178.8(3) . . . . ?
C9_3 C10_3 C11_3 C12_3 1.9(5) . . . . ?
C10_3 C11_3 C12_3 C13_3 -3.1(5) . . . . ?
C11_3 C12_3 C13_3 C14_3 0.1(5) . . . . ?
C12_3 C13_3 C14_3 C9_3 4.0(4) . . . . ?
C12_3 C13_3 C14_3 C1_3 -176.4(3) . . . . ?
C10_3 C9_3 C14_3 C13_3 -5.1(4) . . . . ?
C8_3 C9_3 C14_3 C13_3 175.9(3) . . . . ?
C10_3 C9_3 C14_3 C1_3 175.3(3) . . . . ?
C8_3 C9_3 C14_3 C1_3 -3.8(4) . . . . ?
C2_3 C1_3 C14_3 C13_3 156.1(3) . . . . ?
C1_2 C1_3 C14_3 C13_3 -76.9(3) . . . . ?
C2_3 C1_3 C14_3 C9_3 -24.3(4) . . . . ?
C1_2 C1_3 C14_3 C9_3 102.7(3) . . . . ?
C9_3 C8_3 N1_4 B1_4 -1.2(6) . . . . ?
C7_3 C8_3 N1_4 B1_4 178.4(3) . . . . ?
C8_3 N1_4 B1_4 Br1_4 44.1(5) . . . . ?
C8_3 N1_4 B1_4 Br3_4 -81.0(4) . . . . ?
C8_3 N1_4 B1_4 Br2_4 163.1(3) . . . . ?
C9_2 C8_2 N1_5 B1_5 -1.6(6) . . . . ?
C7_2 C8_2 N1_5 B1_5 178.3(3) . . . . ?
C8_2 N1_5 B1_5 Br3_5 -37.2(5) . . . . ?
C8_2 N1_5 B1_5 Br2_5 -155.9(3) . . . . ?
C8_2 N1_5 B1_5 Br1_5 88.0(4) . . . . ?
 
_refine_diff_density_max    1.745
_refine_diff_density_min   -0.892
_refine_diff_density_rms    0.090



