#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:33:55 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180015 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/09/7030996.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7030996
loop_
_publ_author_name
'Adler Yañez, Raúl A'
'Kehr, Gerald'
'Daniliuc, Constantin G.'
'Schirmer, Birgitta'
'Erker, Gerhard'
_publ_section_title
;
 Formation of a dihydroborole by catalytic isomerization of a
 divinylborane.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10794
_journal_page_last               10800
_journal_paper_doi               10.1039/c4dt01423e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C36 H35 B2 F10 N2'
_chemical_formula_weight         707.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.573(2)
_cell_angle_beta                 101.176(2)
_cell_angle_gamma                104.130(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0640(4)
_cell_length_b                   12.5390(5)
_cell_length_c                   14.4570(6)
_cell_measurement_reflns_used    4963
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      0.88
_cell_volume                     1715.50(12)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18481
_diffrn_reflns_theta_full        67.20
_diffrn_reflns_theta_max         67.20
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.9057
_exptl_absorpt_correction_T_min  0.7720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.4911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                5364
_reflns_number_total             5829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01423e2.cif
_cod_data_source_block           erk7147
_cod_depositor_comments
'Adding full bibliography for 7030994--7030997.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030996
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.81153(12) 0.58217(9) 0.34120(8) 0.0383(3) Uani 1 1 d .
C1 C 0.73631(14) 0.35907(11) 0.33843(9) 0.0355(3) Uani 1 1 d .
H1 H 0.8327 0.3550 0.3365 0.043 Uiso 1 1 calc R
B1 B 0.74544(16) 0.48691(13) 0.37554(11) 0.0368(3) Uani 1 1 d .
C2 C 0.69444(16) 0.30039(12) 0.42393(10) 0.0426(3) Uani 1 1 d .
H2A H 0.6364 0.2240 0.4004 0.051 Uiso 1 1 calc R
H2B H 0.7791 0.2976 0.4694 0.051 Uiso 1 1 calc R
B2 B 0.63116(16) 0.28991(12) 0.23745(11) 0.0348(3) Uani 1 1 d .
C3 C 0.61221(17) 0.36719(13) 0.47277(10) 0.0465(3) Uani 1 1 d .
H3A H 0.5130 0.3460 0.4393 0.056 Uiso 1 1 calc R
H3B H 0.6182 0.3546 0.5391 0.056 Uiso 1 1 calc R
C4 C 0.68110(17) 0.48867(13) 0.46837(11) 0.0467(3) Uani 1 1 d .
H4A H 0.7554 0.5217 0.5257 0.056 Uiso 1 1 calc R
H4B H 0.6114 0.5317 0.4630 0.056 Uiso 1 1 calc R
C5 C 0.81590(17) 0.69823(12) 0.37796(11) 0.0463(3) Uani 1 1 d .
H5 H 0.8732 0.7470 0.3421 0.056 Uiso 1 1 calc R
C6 C 0.8885(2) 0.73460(15) 0.48319(13) 0.0643(5) Uani 1 1 d .
H6A H 0.8266 0.7003 0.5221 0.096 Uiso 1 1 calc R
H6B H 0.9102 0.8149 0.4983 0.096 Uiso 1 1 calc R
H6C H 0.9748 0.7117 0.4961 0.096 Uiso 1 1 calc R
C7 C 0.6703(2) 0.71784(15) 0.35594(15) 0.0617(4) Uani 1 1 d .
H7A H 0.6314 0.7005 0.2877 0.093 Uiso 1 1 calc R
H7B H 0.6774 0.7951 0.3776 0.093 Uiso 1 1 calc R
H7C H 0.6094 0.6704 0.3885 0.093 Uiso 1 1 calc R
C8 C 0.89650(15) 0.57448(12) 0.26903(10) 0.0408(3) Uani 1 1 d .
H8 H 0.8794 0.4943 0.2461 0.049 Uiso 1 1 calc R
C9 C 1.05318(17) 0.61869(15) 0.31360(12) 0.0537(4) Uani 1 1 d .
H9A H 1.0752 0.6976 0.3367 0.080 Uiso 1 1 calc R
H9B H 1.1063 0.6069 0.2661 0.080 Uiso 1 1 calc R
H9C H 1.0779 0.5797 0.3664 0.080 Uiso 1 1 calc R
C10 C 0.85346(19) 0.62771(15) 0.18169(11) 0.0547(4) Uani 1 1 d .
H10A H 0.7533 0.5979 0.1554 0.082 Uiso 1 1 calc R
H10B H 0.9046 0.6115 0.1341 0.082 Uiso 1 1 calc R
H10C H 0.8751 0.7076 0.2000 0.082 Uiso 1 1 calc R
N11 N 0.47636(12) 0.30291(9) 0.24706(8) 0.0364(3) Uani 1 1 d .
C12 C 0.45719(15) 0.40598(12) 0.24735(10) 0.0410(3) Uani 1 1 d .
H12 H 0.5287 0.4634 0.2356 0.049 Uiso 1 1 calc R
C13 C 0.33714(17) 0.42982(14) 0.26413(11) 0.0493(4) Uani 1 1 d .
H13 H 0.3271 0.5024 0.2642 0.059 Uiso 1 1 calc R
C14 C 0.23105(17) 0.34555(16) 0.28091(12) 0.0553(4) Uani 1 1 d .
H14 H 0.1474 0.3597 0.2918 0.066 Uiso 1 1 calc R
C15 C 0.25022(17) 0.24064(15) 0.28139(12) 0.0542(4) Uani 1 1 d .
H15 H 0.1796 0.1822 0.2927 0.065 Uiso 1 1 calc R
C16 C 0.37383(15) 0.22188(13) 0.26508(10) 0.0440(3) Uani 1 1 d .
H16 H 0.3868 0.1503 0.2666 0.053 Uiso 1 1 calc R
C21 C 0.62515(15) 0.15531(11) 0.21930(9) 0.0373(3) Uani 1 1 d .
F22 F 0.42231(9) 0.12069(7) 0.09460(6) 0.0477(2) Uani 1 1 d .
C22 C 0.52267(15) 0.08247(11) 0.14632(10) 0.0391(3) Uani 1 1 d .
F23 F 0.40984(10) -0.09302(7) 0.05108(6) 0.0573(2) Uani 1 1 d .
C23 C 0.51481(17) -0.02800(12) 0.12090(10) 0.0448(3) Uani 1 1 d .
F24 F 0.61270(13) -0.17875(7) 0.14341(8) 0.0695(3) Uani 1 1 d .
C24 C 0.61638(18) -0.07194(12) 0.16743(11) 0.0487(4) Uani 1 1 d .
F25 F 0.82435(12) -0.04524(8) 0.28400(8) 0.0688(3) Uani 1 1 d .
C25 C 0.72231(17) -0.00424(13) 0.23888(11) 0.0482(4) Uani 1 1 d .
F26 F 0.83723(9) 0.16424(7) 0.33215(6) 0.0533(2) Uani 1 1 d .
C26 C 0.72537(16) 0.10597(12) 0.26294(10) 0.0421(3) Uani 1 1 d .
C31 C 0.66498(14) 0.33095(10) 0.13623(9) 0.0345(3) Uani 1 1 d .
F32 F 0.43892(9) 0.34773(7) 0.06155(6) 0.0465(2) Uani 1 1 d .
C32 C 0.57449(15) 0.35451(11) 0.06018(10) 0.0371(3) Uani 1 1 d .
F33 F 0.51943(11) 0.40792(7) -0.09244(6) 0.0560(2) Uani 1 1 d .
C33 C 0.61267(17) 0.38446(11) -0.02292(10) 0.0430(3) Uani 1 1 d .
F34 F 0.78391(13) 0.41698(9) -0.11486(7) 0.0704(3) Uani 1 1 d .
C34 C 0.74588(18) 0.38876(13) -0.03466(10) 0.0484(4) Uani 1 1 d .
F35 F 0.96977(11) 0.36663(9) 0.02635(7) 0.0659(3) Uani 1 1 d .
C35 C 0.83881(16) 0.36286(13) 0.03638(11) 0.0460(3) Uani 1 1 d .
F36 F 0.89395(9) 0.30624(7) 0.18332(6) 0.0470(2) Uani 1 1 d .
C36 C 0.79704(15) 0.33385(11) 0.11801(9) 0.0378(3) Uani 1 1 d .
C41 C 0.3464(3) 0.8616(3) 0.2968(3) 0.1069(10) Uani 1 1 d .
H41 H 0.4087 0.8274 0.2728 0.128 Uiso 1 1 calc R
C42 C 0.3645(3) 0.8893(3) 0.3925(3) 0.1098(11) Uani 1 1 d .
H42 H 0.4393 0.8747 0.4348 0.132 Uiso 1 1 calc R
C43 C 0.2730(4) 0.9388(2) 0.4269(2) 0.1088(10) Uani 1 1 d .
H43 H 0.2853 0.9586 0.4930 0.131 Uiso 1 1 calc R
C44 C 0.1628(3) 0.9595(2) 0.3647(2) 0.0948(7) Uani 1 1 d .
H44 H 0.0993 0.9926 0.3883 0.114 Uiso 1 1 calc R
C45 C 0.1467(3) 0.9318(2) 0.2691(2) 0.0859(7) Uani 1 1 d .
H45 H 0.0723 0.9463 0.2264 0.103 Uiso 1 1 calc R
C46 C 0.2382(3) 0.8831(2) 0.2353(2) 0.0958(8) Uani 1 1 d .
H46 H 0.2269 0.8642 0.1692 0.115 Uiso 1 1 calc R
C51 C 0.1141(3) 0.0649(3) -0.0232(2) 0.1056(9) Uani 1 1 d .
H51 H 0.1928 0.1102 -0.0395 0.127 Uiso 1 1 calc R
C52 C 0.0797(4) -0.0458(4) -0.0476(2) 0.1154(11) Uani 1 1 d .
H52 H 0.1354 -0.0782 -0.0805 0.139 Uiso 1 1 calc R
C53 C -0.0336(4) -0.1113(2) -0.0255(2) 0.1063(9) Uani 1 1 d .
H53 H -0.0573 -0.1888 -0.0436 0.128 Uiso 1 1 calc R
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'
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
B1 N1 C8 120.99(11) . .
B1 N1 C5 125.04(12) . .
C8 N1 C5 113.72(11) . .
C2 C1 B1 101.49(10) . .
C2 C1 B2 109.53(11) . .
B1 C1 B2 122.50(11) . .
C2 C1 H1 107.5 . .
B1 C1 H1 107.5 . .
B2 C1 H1 107.5 . .
N1 B1 C4 124.60(13) . .
N1 B1 C1 127.40(12) . .
C4 B1 C1 107.62(12) . .
C3 C2 C1 108.15(11) . .
C3 C2 H2A 110.1 . .
C1 C2 H2A 110.1 . .
C3 C2 H2B 110.1 . .
C1 C2 H2B 110.1 . .
H2A C2 H2B 108.4 . .
N11 B2 C1 103.73(10) . .
N11 B2 C31 109.33(10) . .
C1 B2 C31 117.84(11) . .
N11 B2 C21 109.44(11) . .
C1 B2 C21 114.30(11) . .
C31 B2 C21 102.14(10) . .
C4 C3 C2 105.40(12) . .
C4 C3 H3A 110.7 . .
C2 C3 H3A 110.7 . .
C4 C3 H3B 110.7 . .
C2 C3 H3B 110.7 . .
H3A C3 H3B 108.8 . .
C3 C4 B1 105.47(12) . .
C3 C4 H4A 110.6 . .
B1 C4 H4A 110.6 . .
C3 C4 H4B 110.6 . .
B1 C4 H4B 110.6 . .
H4A C4 H4B 108.8 . .
N1 C5 C7 111.44(13) . .
N1 C5 C6 113.73(13) . .
C7 C5 C6 111.94(14) . .
N1 C5 H5 106.4 . .
C7 C5 H5 106.4 . .
C6 C5 H5 106.4 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 C9 111.27(12) . .
N1 C8 C10 113.79(12) . .
C9 C8 C10 111.73(13) . .
N1 C8 H8 106.5 . .
C9 C8 H8 106.5 . .
C10 C8 H8 106.5 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 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 . .
C16 N11 C12 118.12(12) . .
C16 N11 B2 124.58(11) . .
C12 N11 B2 116.87(11) . .
N11 C12 C13 122.42(14) . .
N11 C12 H12 118.8 . .
C13 C12 H12 118.8 . .
C12 C13 C14 119.12(15) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
C15 C14 C13 118.78(15) . .
C15 C14 H14 120.6 . .
C13 C14 H14 120.6 . .
C14 C15 C16 119.52(15) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
N11 C16 C15 122.02(15) . .
N11 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
C26 C21 C22 112.67(12) . .
C26 C21 B2 126.26(12) . .
C22 C21 B2 120.56(12) . .
F22 C22 C23 115.77(12) . .
F22 C22 C21 119.11(12) . .
C23 C22 C21 125.12(13) . .
F23 C23 C24 119.63(13) . .
F23 C23 C22 121.08(14) . .
C24 C23 C22 119.29(14) . .
F24 C24 C23 120.69(14) . .
F24 C24 C25 120.60(14) . .
C23 C24 C25 118.71(13) . .
F25 C25 C24 119.56(13) . .
F25 C25 C26 120.28(14) . .
C24 C25 C26 120.16(14) . .
F26 C26 C25 114.24(13) . .
F26 C26 C21 121.73(12) . .
C25 C26 C21 124.02(14) . .
C32 C31 C36 112.72(12) . .
C32 C31 B2 128.83(12) . .
C36 C31 B2 118.18(11) . .
F32 C32 C33 114.48(12) . .
F32 C32 C31 121.42(12) . .
C33 C32 C31 124.10(13) . .
F33 C33 C34 119.76(13) . .
F33 C33 C32 120.38(14) . .
C34 C33 C32 119.86(13) . .
F34 C34 C35 120.62(15) . .
F34 C34 C33 120.46(14) . .
C35 C34 C33 118.92(13) . .
F35 C35 C34 119.88(13) . .
F35 C35 C36 120.63(14) . .
C34 C35 C36 119.49(14) . .
F36 C36 C35 115.64(12) . .
F36 C36 C31 119.56(12) . .
C35 C36 C31 124.81(13) . .
C42 C41 C46 120.4(3) . .
C42 C41 H41 119.8 . .
C46 C41 H41 119.8 . .
C41 C42 C43 119.4(3) . .
C41 C42 H42 120.3 . .
C43 C42 H42 120.3 . .
C42 C43 C44 120.2(3) . .
C42 C43 H43 119.9 . .
C44 C43 H43 119.9 . .
C45 C44 C43 119.6(3) . .
C45 C44 H44 120.2 . .
C43 C44 H44 120.2 . .
C44 C45 C46 120.0(2) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C45 C46 C41 120.4(3) . .
C45 C46 H46 119.8 . .
C41 C46 H46 119.8 . .
C52 C51 C53 119.3(3) . 2
C52 C51 H51 120.4 . .
C53 C51 H51 120.4 2 .
C51 C52 C53 120.8(3) . .
C51 C52 H52 119.6 . .
C53 C52 H52 119.6 . .
C52 C53 C51 119.9(3) . 2
C52 C53 H53 120.1 . .
C51 C53 H53 120.1 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 B1 1.404(2) .
N1 C8 1.4818(17) .
N1 C5 1.4872(18) .
C1 C2 1.5729(18) .
C1 B1 1.615(2) .
C1 B2 1.646(2) .
C1 H1 0.9900 .
B1 C4 1.600(2) .
C2 C3 1.528(2) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
B2 N11 1.6361(18) .
B2 C31 1.6661(19) .
B2 C21 1.667(2) .
C3 C4 1.525(2) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 C7 1.523(2) .
C5 C6 1.526(2) .
C5 H5 0.9900 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 H6C 0.9700 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 H7C 0.9700 .
C8 C9 1.523(2) .
C8 C10 1.523(2) .
C8 H8 0.9900 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 H9C 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 H10C 0.9700 .
N11 C16 1.3448(19) .
N11 C12 1.3522(18) .
C12 C13 1.372(2) .
C12 H12 0.9400 .
C13 C14 1.384(2) .
C13 H13 0.9400 .
C14 C15 1.376(3) .
C14 H14 0.9400 .
C15 C16 1.380(2) .
C15 H15 0.9400 .
C16 H16 0.9400 .
C21 C26 1.390(2) .
C21 C22 1.394(2) .
F22 C22 1.3499(16) .
C22 C23 1.377(2) .
F23 C23 1.3438(18) .
C23 C24 1.372(2) .
F24 C24 1.3402(17) .
C24 C25 1.373(2) .
F25 C25 1.3446(18) .
C25 C26 1.383(2) .
F26 C26 1.3498(17) .
C31 C32 1.3898(19) .
C31 C36 1.3968(19) .
F32 C32 1.3502(16) .
C32 C33 1.389(2) .
F33 C33 1.3431(17) .
C33 C34 1.373(2) .
F34 C34 1.3422(17) .
C34 C35 1.370(2) .
F35 C35 1.3437(18) .
C35 C36 1.379(2) .
F36 C36 1.3542(16) .
C41 C42 1.359(5) .
C41 C46 1.365(4) .
C41 H41 0.9400 .
C42 C43 1.370(5) .
C42 H42 0.9400 .
C43 C44 1.381(4) .
C43 H43 0.9400 .
C44 C45 1.360(4) .
C44 H44 0.9400 .
C45 C46 1.361(4) .
C45 H45 0.9400 .
C46 H46 0.9400 .
C51 C52 1.340(5) .
C51 C53 1.364(4) 2
C51 H51 0.9400 .
C52 C53 1.346(5) .
C52 H52 0.9400 .
C53 C51 1.364(4) 2
C53 H53 0.9400 .
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_4
C8 N1 B1 C4 165.79(13) . .
C5 N1 B1 C4 -8.2(2) . .
C8 N1 B1 C1 -6.4(2) . .
C5 N1 B1 C1 179.65(13) . .
C2 C1 B1 N1 162.80(14) . .
B2 C1 B1 N1 -74.92(19) . .
C2 C1 B1 C4 -10.42(14) . .
B2 C1 B1 C4 111.85(14) . .
B1 C1 C2 C3 28.29(14) . .
B2 C1 C2 C3 -102.55(13) . .
C2 C1 B2 N11 64.22(13) . .
B1 C1 B2 N11 -54.24(15) . .
C2 C1 B2 C31 -174.82(11) . .
B1 C1 B2 C31 66.72(17) . .
C2 C1 B2 C21 -54.86(15) . .
B1 C1 B2 C21 -173.32(11) . .
C1 C2 C3 C4 -36.45(15) . .
C2 C3 C4 B1 28.02(15) . .
N1 B1 C4 C3 176.06(14) . .
C1 B1 C4 C3 -10.48(16) . .
B1 N1 C5 C7 -67.04(19) . .
C8 N1 C5 C7 118.59(14) . .
B1 N1 C5 C6 60.63(19) . .
C8 N1 C5 C6 -113.74(15) . .
B1 N1 C8 C9 -105.72(15) . .
C5 N1 C8 C9 68.91(16) . .
B1 N1 C8 C10 127.00(14) . .
C5 N1 C8 C10 -58.38(16) . .
C1 B2 N11 C16 -104.82(14) . .
C31 B2 N11 C16 128.66(13) . .
C21 B2 N11 C16 17.55(17) . .
C1 B2 N11 C12 67.49(13) . .
C31 B2 N11 C12 -59.03(14) . .
C21 B2 N11 C12 -170.13(11) . .
C16 N11 C12 C13 -0.8(2) . .
B2 N11 C12 C13 -173.60(13) . .
N11 C12 C13 C14 -0.4(2) . .
C12 C13 C14 C15 0.8(2) . .
C13 C14 C15 C16 -0.1(2) . .
C12 N11 C16 C15 1.5(2) . .
B2 N11 C16 C15 173.73(13) . .
C14 C15 C16 N11 -1.1(2) . .
N11 B2 C21 C26 -136.33(13) . .
C1 B2 C21 C26 -20.52(19) . .
C31 B2 C21 C26 107.89(14) . .
N11 B2 C21 C22 52.43(16) . .
C1 B2 C21 C22 168.24(12) . .
C31 B2 C21 C22 -63.35(15) . .
C26 C21 C22 F22 -176.86(12) . .
B2 C21 C22 F22 -4.51(19) . .
C26 C21 C22 C23 2.6(2) . .
B2 C21 C22 C23 174.94(13) . .
F22 C22 C23 F23 -2.4(2) . .
C21 C22 C23 F23 178.17(13) . .
F22 C22 C23 C24 177.30(13) . .
C21 C22 C23 C24 -2.2(2) . .
F23 C23 C24 F24 0.6(2) . .
C22 C23 C24 F24 -179.07(13) . .
F23 C23 C24 C25 -179.67(13) . .
C22 C23 C24 C25 0.7(2) . .
F24 C24 C25 F25 1.1(2) . .
C23 C24 C25 F25 -178.67(14) . .
F24 C24 C25 C26 179.81(14) . .
C23 C24 C25 C26 0.1(2) . .
F25 C25 C26 F26 0.7(2) . .
C24 C25 C26 F26 -178.02(14) . .
F25 C25 C26 C21 179.29(14) . .
C24 C25 C26 C21 0.5(2) . .
C22 C21 C26 F26 176.70(12) . .
B2 C21 C26 F26 4.9(2) . .
C22 C21 C26 C25 -1.8(2) . .
B2 C21 C26 C25 -173.58(13) . .
N11 B2 C31 C32 -11.00(18) . .
C1 B2 C31 C32 -129.01(14) . .
C21 B2 C31 C32 104.85(14) . .
N11 B2 C31 C36 175.44(11) . .
C1 B2 C31 C36 57.43(16) . .
C21 B2 C31 C36 -68.70(14) . .
C36 C31 C32 F32 175.09(11) . .
B2 C31 C32 F32 1.2(2) . .
C36 C31 C32 C33 -3.71(19) . .
B2 C31 C32 C33 -177.55(13) . .
F32 C32 C33 F33 2.37(18) . .
C31 C32 C33 F33 -178.76(12) . .
F32 C32 C33 C34 -176.80(12) . .
C31 C32 C33 C34 2.1(2) . .
F33 C33 C34 F34 0.5(2) . .
C32 C33 C34 F34 179.63(13) . .
F33 C33 C34 C35 -178.98(13) . .
C32 C33 C34 C35 0.2(2) . .
F34 C34 C35 F35 0.6(2) . .
C33 C34 C35 F35 -179.95(13) . .
F34 C34 C35 C36 -179.84(13) . .
C33 C34 C35 C36 -0.4(2) . .
F35 C35 C36 F36 -2.4(2) . .
C34 C35 C36 F36 178.06(13) . .
F35 C35 C36 C31 177.92(13) . .
C34 C35 C36 C31 -1.6(2) . .
C32 C31 C36 F36 -176.17(11) . .
B2 C31 C36 F36 -1.61(18) . .
C32 C31 C36 C35 3.5(2) . .
B2 C31 C36 C35 178.07(13) . .
C46 C41 C42 C43 0.2(4) . .
C41 C42 C43 C44 0.4(4) . .
C42 C43 C44 C45 -0.8(4) . .
C43 C44 C45 C46 0.5(4) . .
C44 C45 C46 C41 0.1(4) . .
C42 C41 C46 C45 -0.5(4) . .
C53 C51 C52 C53 0.7(5) 2 .
C51 C52 C53 C51 -0.7(5) . 2
