#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:33:55 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180015 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/09/7030927.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_7030927
loop_
_publ_author_name
'Seven, Omer'
'Popp, Sebastian'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Synthesis and characterisation of the complete series of B-N analogues of
 triptycene.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8241
_journal_page_last               8253
_journal_paper_doi               10.1039/c4dt00442f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C26 H10 B4 F24 N8, 3(C7 H8)'
_chemical_formula_sum            'C47 H34 B4 F24 N8'
_chemical_formula_weight         1210.06
_chemical_name_systematic        ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                99.583(8)
_cell_angle_beta                 106.299(7)
_cell_angle_gamma                106.005(7)
_cell_formula_units_Z            1
_cell_length_a                   8.8267(8)
_cell_length_b                   11.3525(11)
_cell_length_c                   14.2556(14)
_cell_measurement_reflns_used    17458
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      3.18
_cell_volume                     1271.1(2)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15695
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.914
_diffrn_reflns_theta_min         3.181
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0608P)²+0.3938P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3949
_reflns_number_total             4864
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt00442f2.cif
_cod_data_source_block           wa1646
_cod_database_code               7030927
#BEGIN Tags that were not found in dictionaries:
_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. 
;
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.967
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.6835(2) 0.37083(19) 0.39516(14) 0.0217(4) Uani 1 1 d . . . . .
H1 H 0.814(2) 0.3933(18) 0.4194(14) 0.017(4) Uiso 1 1 d . . . . .
B2 B 0.3444(2) 0.28894(18) 0.30928(14) 0.0212(4) Uani 1 1 d . . . . .
H2 H 0.207(3) 0.244(2) 0.2653(15) 0.026(5) Uiso 1 1 d . . . . .
N2 N 0.44533(17) 0.34069(14) 0.23869(11) 0.0215(3) Uani 1 1 d . . . . .
N1 N 0.61436(17) 0.38150(14) 0.28154(11) 0.0220(3) Uani 1 1 d . . . . .
C3 C 0.4085(2) 0.36160(17) 0.14645(13) 0.0247(4) Uani 1 1 d . . . . .
C4 C 0.5542(2) 0.41617(18) 0.12858(14) 0.0281(4) Uani 1 1 d . . . . .
H4 H 0.5649 0.4409 0.0696 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6811(2) 0.42678(17) 0.21584(13) 0.0247(4) Uani 1 1 d . . . . .
C6 C 0.2311(2) 0.3255(2) 0.07672(14) 0.0305(4) Uani 1 1 d . . . . .
F61 F 0.23046(17) 0.36280(18) -0.00682(10) 0.0592(4) Uani 1 1 d . . . . .
F62 F 0.14078(14) 0.37852(13) 0.11770(9) 0.0424(3) Uani 1 1 d . . . . .
F63 F 0.15144(16) 0.20181(13) 0.04987(11) 0.0538(4) Uani 1 1 d . . . . .
C7 C 0.8669(2) 0.4770(2) 0.23900(15) 0.0321(4) Uani 1 1 d . . . . .
F71 F 0.90028(17) 0.52105(17) 0.16402(11) 0.0592(4) Uani 1 1 d . . . . .
F72 F 0.93520(15) 0.38695(13) 0.24958(11) 0.0469(3) Uani 1 1 d . . . . .
F73 F 0.94552(16) 0.56847(14) 0.32349(11) 0.0525(4) Uani 1 1 d . . . . .
N11 N 0.59111(18) 0.22284(14) 0.37810(11) 0.0226(3) Uani 1 1 d . . . . .
N12 N 0.42208(18) 0.18141(14) 0.33493(11) 0.0224(3) Uani 1 1 d . . . . .
C13 C 0.3641(2) 0.05652(17) 0.32524(14) 0.0269(4) Uani 1 1 d . . . . .
C14 C 0.4967(3) 0.01502(18) 0.36268(15) 0.0316(4) Uani 1 1 d . . . . .
H14 H 0.4920 -0.0689 0.3654 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6372(2) 0.12266(18) 0.39519(14) 0.0278(4) Uani 1 1 d . . . . .
C16 C 0.1811(3) -0.01846(19) 0.27905(16) 0.0334(4) Uani 1 1 d . . . . .
F161 F 0.15506(17) -0.13852(12) 0.28276(13) 0.0537(4) Uani 1 1 d . . . . .
F162 F 0.11879(16) -0.02009(14) 0.18208(10) 0.0500(3) Uani 1 1 d . . . . .
F163 F 0.09139(16) 0.02592(13) 0.32640(12) 0.0496(3) Uani 1 1 d . . . . .
C17 C 0.8170(3) 0.1359(2) 0.44128(16) 0.0377(5) Uani 1 1 d . . . . .
F171 F 0.83029(19) 0.02612(14) 0.45325(14) 0.0670(5) Uani 1 1 d . . . . .
F172 F 0.90692(17) 0.17544(17) 0.38467(13) 0.0611(4) Uani 1 1 d . . . . .
F173 F 0.88867(18) 0.21858(15) 0.53147(11) 0.0585(4) Uani 1 1 d . . . . .
C21 C 0.5942(2) 0.44311(16) 0.45603(12) 0.0202(3) Uani 1 1 d . . . . .
C22 C 0.4177(2) 0.39980(16) 0.41176(12) 0.0203(3) Uani 1 1 d . . . . .
C23 C 0.3245(2) 0.45713(16) 0.45628(12) 0.0202(3) Uani 1 1 d . . . . .
H23 H 0.2056 0.4280 0.4267 0.024 Uiso 1 1 calc R U . . .
C31 C 0.4129(7) -0.0268(5) -0.0413(4) 0.0551(14) Uani 0.5 1 d . . P . .
C32 C 0.4421(5) 0.0373(3) 0.0600(2) 0.0579(8) Uani 1 1 d . . . . .
H32 H 0.3507 0.0440 0.0806 0.070 Uiso 0.5 1 d R U P A 1
H32A H 0.4556 0.0835 0.1256 0.070 Uiso 0.5 1 d R U P A 2
C33 C 0.5970(8) 0.0872(5) 0.1252(4) 0.0545(13) Uani 0.5 1 d . . P . .
H33 H 0.6100 0.1342 0.1904 0.065 Uiso 0.5 1 d R U P . .
C34 C 0.7433(6) 0.0791(4) 0.1099(4) 0.0997(15) Uani 1 1 d . . . . .
H34 H 0.8513 0.1127 0.1611 0.120 Uiso 0.5 1 d R U P B 1
H34A H 0.7374 0.1184 0.1748 0.150 Uiso 0.5 1 d R U P B 2
H34B H 0.7938 0.0130 0.1184 0.150 Uiso 0.5 1 d R U P B 2
H34C H 0.8121 0.1439 0.0871 0.150 Uiso 0.5 1 d R U P B 2
C35 C 0.7118(9) 0.0141(6) 0.0086(6) 0.0703(19) Uani 0.5 1 d . . P . .
H35 H 0.8037 0.0071 -0.0114 0.084 Uiso 0.5 1 d R U P . .
C41 C 0.3798(3) 0.70478(19) 0.16205(16) 0.0339(4) Uani 1 1 d . . . . .
C42 C 0.3761(3) 0.66773(19) 0.24954(17) 0.0369(5) Uani 1 1 d . . . . .
H42 H 0.2710 0.6313 0.2571 0.044 Uiso 1 1 calc R U . . .
C43 C 0.5227(3) 0.6829(2) 0.32601(18) 0.0448(5) Uani 1 1 d . . . . .
H43 H 0.5181 0.6572 0.3855 0.054 Uiso 1 1 calc R U . . .
C44 C 0.6747(3) 0.7352(2) 0.3153(2) 0.0556(7) Uani 1 1 d . . . . .
H44 H 0.7758 0.7459 0.3675 0.067 Uiso 1 1 calc R U . . .
C45 C 0.6805(3) 0.7725(3) 0.2284(3) 0.0603(7) Uani 1 1 d . . . . .
H45 H 0.7859 0.8085 0.2210 0.072 Uiso 1 1 calc R U . . .
C46 C 0.5344(3) 0.7576(2) 0.1524(2) 0.0462(5) Uani 1 1 d . . . . .
H46 H 0.5397 0.7838 0.0931 0.055 Uiso 1 1 calc R U . . .
C47 C 0.2189(3) 0.6880(3) 0.07918(19) 0.0519(6) Uani 1 1 d . . . . .
H47A H 0.2456 0.7221 0.0247 0.078 Uiso 1 1 calc R U . . .
H47B H 0.1550 0.7336 0.1069 0.078 Uiso 1 1 calc R U . . .
H47C H 0.1519 0.5974 0.0522 0.078 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 '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'
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
N11 B1 C21 106.09(14) . .
N11 B1 N1 99.65(13) . .
C21 B1 N1 105.10(13) . .
N11 B1 H1 111.0(10) . .
C21 B1 H1 122.2(11) . .
N1 B1 H1 110.3(10) . .
C22 B2 N2 105.51(14) . .
C22 B2 N12 106.04(13) . .
N2 B2 N12 99.50(12) . .
C22 B2 H2 122.7(11) . .
N2 B2 H2 110.7(11) . .
N12 B2 H2 109.8(11) . .
C3 N2 N1 107.69(14) . .
C3 N2 B2 137.12(14) . .
N1 N2 B2 115.09(13) . .
C5 N1 N2 108.34(14) . .
C5 N1 B1 136.39(14) . .
N2 N1 B1 115.19(13) . .
N2 C3 C4 110.02(15) . .
N2 C3 C6 122.03(16) . .
C4 C3 C6 127.93(16) . .
C3 C4 C5 104.35(16) . .
C3 C4 H4 127.8 . .
C5 C4 H4 127.8 . .
N1 C5 C4 109.58(15) . .
N1 C5 C7 122.00(16) . .
C4 C5 C7 128.41(17) . .
F63 C6 F62 106.51(17) . .
F63 C6 F61 108.04(17) . .
F62 C6 F61 107.56(16) . .
F63 C6 C3 112.27(16) . .
F62 C6 C3 112.70(16) . .
F61 C6 C3 109.54(16) . .
F73 C7 F71 108.41(18) . .
F73 C7 F72 106.36(16) . .
F71 C7 F72 107.18(17) . .
F73 C7 C5 112.70(16) . .
F71 C7 C5 110.12(16) . .
F72 C7 C5 111.83(17) . .
C15 N11 N12 108.01(15) . .
C15 N11 B1 136.55(15) . .
N12 N11 B1 115.44(13) . .
C13 N12 N11 108.19(14) . .
C13 N12 B2 136.88(15) . .
N11 N12 B2 114.93(13) . .
N12 C13 C14 109.68(17) . .
N12 C13 C16 121.49(16) . .
C14 C13 C16 128.82(18) . .
C15 C14 C13 104.57(16) . .
C15 C14 H14 127.7 . .
C13 C14 H14 127.7 . .
N11 C15 C14 109.54(16) . .
N11 C15 C17 121.58(17) . .
C14 C15 C17 128.87(17) . .
F163 C16 F161 107.58(17) . .
F163 C16 F162 107.19(17) . .
F161 C16 F162 107.19(17) . .
F163 C16 C13 112.52(17) . .
F161 C16 C13 109.89(16) . .
F162 C16 C13 112.21(17) . .
F171 C17 F173 107.42(17) . .
F171 C17 F172 107.86(18) . .
F173 C17 F172 106.88(19) . .
F171 C17 C15 110.45(18) . .
F173 C17 C15 111.70(17) . .
F172 C17 C15 112.30(17) . .
C23 C21 C22 120.09(15) 2_666 .
C23 C21 B1 125.79(15) 2_666 .
C22 C21 B1 114.10(15) . .
C23 C22 C21 119.85(16) . .
C23 C22 B2 126.11(15) . .
C21 C22 B2 114.00(15) . .
C21 C23 C22 120.06(15) 2_666 .
C21 C23 H23 120.0 2_666 .
C22 C23 H23 120.0 . .
C33 C31 C35 128.6(6) 2_655 2_655
C34 C31 C32 124.1(5) 2_655 2_655
C34 C31 C32 121.3(6) 2_655 .
C32 C31 C32 114.4(4) 2_655 .
C33 C31 C31 116.5(8) 2_655 2_655
C35 C31 C31 114.3(7) 2_655 2_655
C35 C32 C31 123.7(4) 2_655 2_655
C33 C32 C31 119.5(4) . .
C33 C32 H32 120.3 . .
C31 C32 H32 120.2 . .
C35 C32 H32A 118.4 2_655 .
C31 C32 H32A 117.9 2_655 .
C32 C33 C34 127.8(5) . .
C31 C33 H32A 110.3 2_655 .
C32 C33 H33 115.9 . .
C34 C33 H33 116.3 . .
C31 C33 H34A 104.9 2_655 .
C33 C34 C35 111.9(4) . .
C33 C34 H34 124.2 . .
C35 C34 H34 123.9 . .
C31 C34 H34A 109.1 2_655 .
C31 C34 H34B 109.5 2_655 .
C33 C34 H34B 128.8 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.8 2_655 .
C33 C34 H34C 121.7 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 C34 122.4(5) 2_655 .
C32 C35 H35 118.5 2_655 .
C34 C35 H35 119.1 . .
C46 C41 C42 118.5(2) . .
C46 C41 C47 120.8(2) . .
C42 C41 C47 120.7(2) . .
C43 C42 C41 121.2(2) . .
C43 C42 H42 119.4 . .
C41 C42 H42 119.4 . .
C44 C43 C42 119.6(2) . .
C44 C43 H43 120.2 . .
C42 C43 H43 120.2 . .
C43 C44 C45 119.9(2) . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C46 C45 C44 120.4(2) . .
C46 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
C45 C46 C41 120.3(2) . .
C45 C46 H46 119.8 . .
C41 C46 H46 119.8 . .
C41 C47 H47A 109.5 . .
C41 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C41 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N11 1.595(3) .
B1 C21 1.597(2) .
B1 N1 1.601(2) .
B1 H1 1.045(19) .
B2 C22 1.595(3) .
B2 N2 1.601(2) .
B2 N12 1.601(2) .
B2 H2 1.12(2) .
N2 C3 1.341(2) .
N2 N1 1.3517(19) .
N1 C5 1.339(2) .
C3 C4 1.378(3) .
C3 C6 1.498(2) .
C4 C5 1.382(2) .
C4 H4 0.9500 .
C5 C7 1.497(3) .
C6 F63 1.318(3) .
C6 F62 1.322(2) .
C6 F61 1.328(2) .
C7 F73 1.315(2) .
C7 F71 1.324(2) .
C7 F72 1.331(2) .
N11 C15 1.345(2) .
N11 N12 1.352(2) .
N12 C13 1.336(2) .
C13 C14 1.384(3) .
C13 C16 1.491(3) .
C14 C15 1.378(3) .
C14 H14 0.9500 .
C15 C17 1.491(3) .
C16 F163 1.320(2) .
C16 F161 1.331(2) .
C16 F162 1.332(3) .
C17 F171 1.318(2) .
C17 F173 1.322(3) .
C17 F172 1.329(3) .
C21 C23 1.392(2) 2_666
C21 C22 1.411(2) .
C22 C23 1.398(2) .
C23 C21 1.392(2) 2_666
C23 H23 0.9500 .
C31 C33 1.243(8) 2_655
C31 C35 1.342(9) 2_655
C31 C34 1.345(7) 2_655
C31 C32 1.411(7) 2_655
C31 C32 1.421(6) .
C31 C31 1.533(10) 2_655
C32 C33 1.318(7) .
C32 C35 1.331(8) 2_655
C32 C31 1.411(7) 2_655
C32 H32 0.9499 .
C32 H32A 0.9500 .
C33 C31 1.243(8) 2_655
C33 C34 1.393(8) .
C33 H32A 1.2387 .
C33 H33 0.9500 .
C33 H34A 1.1598 .
C34 C31 1.345(7) 2_655
C34 C35 1.419(9) .
C34 H34 0.9500 .
C34 H34A 0.9799 .
C34 H34B 0.9801 .
C34 H34C 0.9800 .
C35 C32 1.331(8) 2_655
C35 C31 1.342(9) 2_655
C35 H35 0.9500 .
C41 C46 1.387(3) .
C41 C42 1.387(3) .
C41 C47 1.511(3) .
C42 C43 1.384(3) .
C42 H42 0.9500 .
C43 C44 1.372(4) .
C43 H43 0.9500 .
C44 C45 1.384(4) .
C44 H44 0.9500 .
C45 C46 1.379(4) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
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
C22 B2 N2 C3 -122.5(2) . .
N12 B2 N2 C3 127.8(2) . .
C22 B2 N2 N1 53.40(17) . .
N12 B2 N2 N1 -56.31(17) . .
C3 N2 N1 C5 -0.25(19) . .
B2 N2 N1 C5 -177.31(14) . .
C3 N2 N1 B1 177.08(14) . .
B2 N2 N1 B1 0.02(19) . .
N11 B1 N1 C5 -127.5(2) . .
C21 B1 N1 C5 122.8(2) . .
N11 B1 N1 N2 56.15(16) . .
C21 B1 N1 N2 -53.55(18) . .
N1 N2 C3 C4 0.1(2) . .
B2 N2 C3 C4 176.22(18) . .
N1 N2 C3 C6 178.99(16) . .
B2 N2 C3 C6 -4.9(3) . .
N2 C3 C4 C5 0.0(2) . .
C6 C3 C4 C5 -178.74(18) . .
N2 N1 C5 C4 0.3(2) . .
B1 N1 C5 C4 -176.22(18) . .
N2 N1 C5 C7 -178.54(16) . .
B1 N1 C5 C7 5.0(3) . .
C3 C4 C5 N1 -0.2(2) . .
C3 C4 C5 C7 178.54(19) . .
N2 C3 C6 F63 -63.3(2) . .
C4 C3 C6 F63 115.4(2) . .
N2 C3 C6 F62 57.0(2) . .
C4 C3 C6 F62 -124.4(2) . .
N2 C3 C6 F61 176.69(17) . .
C4 C3 C6 F61 -4.7(3) . .
N1 C5 C7 F73 -56.0(2) . .
C4 C5 C7 F73 125.4(2) . .
N1 C5 C7 F71 -177.19(17) . .
C4 C5 C7 F71 4.2(3) . .
N1 C5 C7 F72 63.8(2) . .
C4 C5 C7 F72 -114.8(2) . .
C21 B1 N11 C15 -127.4(2) . .
N1 B1 N11 C15 123.6(2) . .
C21 B1 N11 N12 52.98(18) . .
N1 B1 N11 N12 -55.93(17) . .
C15 N11 N12 C13 -0.10(19) . .
B1 N11 N12 C13 179.59(14) . .
C15 N11 N12 B2 179.87(14) . .
B1 N11 N12 B2 -0.4(2) . .
C22 B2 N12 C13 127.3(2) . .
N2 B2 N12 C13 -123.5(2) . .
C22 B2 N12 N11 -52.69(18) . .
N2 B2 N12 N11 56.59(17) . .
N11 N12 C13 C14 0.1(2) . .
B2 N12 C13 C14 -179.87(18) . .
N11 N12 C13 C16 -179.47(16) . .
B2 N12 C13 C16 0.6(3) . .
N12 C13 C14 C15 0.0(2) . .
C16 C13 C14 C15 179.47(19) . .
N12 N11 C15 C14 0.1(2) . .
B1 N11 C15 C14 -179.52(18) . .
N12 N11 C15 C17 179.19(17) . .
B1 N11 C15 C17 -0.4(3) . .
C13 C14 C15 N11 0.0(2) . .
C13 C14 C15 C17 -179.05(19) . .
N12 C13 C16 F163 -57.0(2) . .
C14 C13 C16 F163 123.5(2) . .
N12 C13 C16 F161 -176.88(17) . .
C14 C13 C16 F161 3.7(3) . .
N12 C13 C16 F162 64.0(2) . .
C14 C13 C16 F162 -115.5(2) . .
N11 C15 C17 F171 178.12(19) . .
C14 C15 C17 F171 -3.0(3) . .
N11 C15 C17 F173 58.6(3) . .
C14 C15 C17 F173 -122.4(2) . .
N11 C15 C17 F172 -61.4(2) . .
C14 C15 C17 F172 117.5(2) . .
N11 B1 C21 C23 130.09(17) . 2_666
N1 B1 C21 C23 -124.93(17) . 2_666
N11 B1 C21 C22 -51.60(18) . .
N1 B1 C21 C22 53.38(18) . .
C23 C21 C22 C23 -0.1(3) 2_666 .
B1 C21 C22 C23 -178.54(15) . .
C23 C21 C22 B2 177.60(15) 2_666 .
B1 C21 C22 B2 -0.8(2) . .
N2 B2 C22 C23 125.33(17) . .
N12 B2 C22 C23 -129.72(16) . .
N2 B2 C22 C21 -52.24(17) . .
N12 B2 C22 C21 52.71(18) . .
C21 C22 C23 C21 0.1(3) . 2_666
B2 C22 C23 C21 -177.31(15) . 2_666
C35 C31 C32 C33 -179.7(5) 2_655 .
C34 C31 C32 C33 179.9(4) 2_655 .
C32 C31 C32 C33 3.9(5) 2_655 .
C31 C31 C32 C33 3.9(5) 2_655 .
C34 C31 C32 C35 -0.4(4) 2_655 2_655
C32 C31 C32 C35 -176.3(5) 2_655 2_655
C31 C31 C32 C35 -176.3(5) 2_655 2_655
C35 C31 C32 C31 176.3(5) 2_655 2_655
C34 C31 C32 C31 175.9(6) 2_655 2_655
C32 C31 C32 C31 0.000(0) 2_655 2_655
C31 C32 C33 C31 -4.4(5) . 2_655
C31 C32 C33 C34 -0.1(4) 2_655 .
C31 C32 C33 C34 -4.5(7) . .
C32 C33 C34 C31 0.1(5) . 2_655
C31 C33 C34 C35 3.8(4) 2_655 .
C32 C33 C34 C35 3.9(7) . .
C31 C34 C35 C32 0.4(4) 2_655 2_655
C33 C34 C35 C32 -3.2(7) . 2_655
C33 C34 C35 C31 -3.6(4) . 2_655
C46 C41 C42 C43 0.1(3) . .
C47 C41 C42 C43 -179.9(2) . .
C41 C42 C43 C44 -0.1(3) . .
C42 C43 C44 C45 0.0(4) . .
C43 C44 C45 C46 0.2(4) . .
C44 C45 C46 C41 -0.2(4) . .
C42 C41 C46 C45 0.1(3) . .
C47 C41 C46 C45 -179.9(2) . .
