#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:50:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179131 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309370.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_4309370
loop_
_publ_author_name
'Andrew J. Mountford'
'Simon J. Lancaster'
'Simon J. Coles'
'Peter N. Horton'
'David L. Hughes'
'Michael B. Hursthouse'
'Mark E. Light'
_publ_section_title
;
Intra- and Intermolecular N-H...F-C Hydrogen-Bonding Interactions in
Amine Adducts of Tris(pentafluorophenyl)borane and -alane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5921
_journal_page_last               5933
_journal_paper_doi               10.1021/ic050663n
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C26 H11 B F15 N, C H2 Cl2'
_chemical_formula_structural     (C6F5)3BNH2CH(Me)Ph.CH2Cl2
_chemical_formula_sum            'C27 H13 B Cl2 F15 N'
_chemical_formula_weight         718.09
_chemical_name_common            'Compound 1d'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.736(2)
_cell_length_b                   8.7560(18)
_cell_length_c                   29.330(6)
_cell_measurement_temperature    140(1)
_cell_volume                     2738.9(10)
_computing_cell_refinement       'DENZO/CELL (Otwinowski and Minor, 1985)'
_computing_data_collection       'MSC R-Axis-II control software'
_computing_data_reduction
'DENZO, SCALEPACK (Otwinowski and Minor, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device       'Rigaku R-Axis-IIc'
_diffrn_measurement_method       'image-plate oscillation photos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            12120
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear, colourless'
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0751
_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)+(0.1232P)²+6.8222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2273
_refine_ls_wR_factor_ref         0.2361
_reflns_number_gt                3213
_reflns_number_total             4288
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic050663nsi20050429_025944_05.cif
_cod_data_source_block           simonl11
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4309370
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
B B 0.7933(6) 0.3240(6) 0.36872(17) 0.0313(12) Uani 1 1 d . . .
C11 C 0.6477(5) 0.3769(5) 0.37209(15) 0.0325(11) Uani 1 1 d . . .
C12 C 0.6048(5) 0.4903(6) 0.39983(16) 0.0370(12) Uani 1 1 d . . .
F12 F 0.6881(3) 0.5769(3) 0.42714(10) 0.0459(8) Uani 1 1 d . . .
C13 C 0.4798(6) 0.5180(6) 0.40316(18) 0.0431(13) Uani 1 1 d . . .
F13 F 0.4456(4) 0.6268(4) 0.43255(13) 0.0606(10) Uani 1 1 d . . .
C14 C 0.3877(6) 0.4337(7) 0.37855(18) 0.0441(13) Uani 1 1 d . . .
F14 F 0.2652(4) 0.4551(5) 0.38270(13) 0.0625(10) Uani 1 1 d . . .
C15 C 0.4248(5) 0.3180(6) 0.35043(17) 0.0404(12) Uani 1 1 d . . .
F15 F 0.3352(3) 0.2286(4) 0.32713(11) 0.0534(9) Uani 1 1 d . . .
C16 C 0.5498(5) 0.2933(5) 0.34823(15) 0.0340(11) Uani 1 1 d . . .
F16 F 0.5805(3) 0.1744(3) 0.32092(9) 0.0410(7) Uani 1 1 d . . .
C21 C 0.9004(5) 0.4398(5) 0.39489(15) 0.0321(11) Uani 1 1 d . . .
C22 C 0.8998(5) 0.5918(6) 0.37975(16) 0.0365(12) Uani 1 1 d . . .
F22 F 0.8107(3) 0.6368(3) 0.34629(10) 0.0424(8) Uani 1 1 d . . .
C23 C 0.9855(5) 0.6997(6) 0.39712(17) 0.0381(12) Uani 1 1 d . . .
F23 F 0.9790(3) 0.8455(3) 0.38003(11) 0.0486(9) Uani 1 1 d . . .
C24 C 1.0779(6) 0.6617(6) 0.43157(18) 0.0418(13) Uani 1 1 d . . .
F24 F 1.1620(4) 0.7674(4) 0.44929(11) 0.0572(10) Uani 1 1 d . . .
C25 C 1.0832(5) 0.5142(7) 0.44771(17) 0.0421(13) Uani 1 1 d . . .
F25 F 1.1751(3) 0.4737(4) 0.48107(11) 0.0538(9) Uani 1 1 d . . .
C26 C 0.9977(5) 0.4077(6) 0.42895(16) 0.0367(12) Uani 1 1 d . . .
F26 F 1.0133(3) 0.2618(3) 0.44577(10) 0.0449(8) Uani 1 1 d . . .
C31 C 0.8319(5) 0.3068(5) 0.31598(15) 0.0304(11) Uani 1 1 d . . .
C32 C 0.9413(5) 0.2337(5) 0.30683(16) 0.0321(11) Uani 1 1 d . . .
F32 F 1.0163(3) 0.1691(3) 0.34274(9) 0.0410(7) Uani 1 1 d . . .
C33 C 0.9833(5) 0.2204(5) 0.26396(17) 0.0350(12) Uani 1 1 d . . .
F33 F 1.0902(3) 0.1445(4) 0.25869(10) 0.0482(8) Uani 1 1 d . . .
C34 C 0.9136(5) 0.2855(6) 0.22650(15) 0.0355(12) Uani 1 1 d . . .
F34 F 0.9520(3) 0.2732(4) 0.18436(9) 0.0469(8) Uani 1 1 d . . .
C35 C 0.8057(5) 0.3622(5) 0.23296(16) 0.0340(11) Uani 1 1 d . . .
F35 F 0.7361(3) 0.4291(3) 0.19670(9) 0.0408(7) Uani 1 1 d . . .
C36 C 0.7651(5) 0.3728(5) 0.27625(16) 0.0331(11) Uani 1 1 d . . .
F36 F 0.6568(3) 0.4499(3) 0.27876(9) 0.0392(7) Uani 1 1 d . . .
N4 N 0.8046(4) 0.1526(4) 0.39118(12) 0.0320(9) Uani 1 1 d . . .
H4A H 0.7585 0.0895 0.3717 0.038 Uiso 1 1 calc R . .
H4B H 0.8850 0.1230 0.3917 0.038 Uiso 1 1 calc R . .
C4 C 0.7659(5) 0.1246(6) 0.43927(15) 0.0351(12) Uani 1 1 d . . .
H4 H 0.7916 0.2136 0.4583 0.042 Uiso 1 1 calc R . .
C41 C 0.6270(5) 0.1054(6) 0.43892(15) 0.0359(12) Uani 1 1 d . . .
C42 C 0.5621(6) -0.0093(6) 0.41306(18) 0.0455(14) Uani 1 1 d . . .
H42 H 0.6054 -0.0757 0.3958 0.055 Uiso 1 1 calc R . .
C43 C 0.4333(7) -0.0251(8) 0.4129(2) 0.0589(18) Uani 1 1 d . . .
H43 H 0.3907 -0.1000 0.3949 0.071 Uiso 1 1 calc R . .
C44 C 0.3670(7) 0.0713(8) 0.4399(2) 0.0578(17) Uani 1 1 d . . .
H44 H 0.2806 0.0617 0.4394 0.069 Uiso 1 1 calc R . .
C45 C 0.4316(6) 0.1804(8) 0.46704(19) 0.0516(15) Uani 1 1 d . . .
H45 H 0.3888 0.2426 0.4857 0.062 Uiso 1 1 calc R . .
C46 C 0.5609(6) 0.1983(6) 0.46680(16) 0.0399(13) Uani 1 1 d . . .
H46 H 0.6033 0.2724 0.4853 0.048 Uiso 1 1 calc R . .
C47 C 0.8374(6) -0.0142(6) 0.46029(18) 0.0463(14) Uani 1 1 d . . .
H47A H 0.9258 0.0016 0.4600 0.069 Uiso 1 1 calc R . .
H47B H 0.8119 -0.1036 0.4427 0.069 Uiso 1 1 calc R . .
H47C H 0.8193 -0.0276 0.4913 0.069 Uiso 1 1 calc R . .
C5 C 0.3869(9) 0.2784(9) 0.2191(2) 0.076(2) Uani 1 1 d . . .
H5A H 0.3667 0.3003 0.2498 0.091 Uiso 1 1 calc R . .
H5B H 0.4623 0.3349 0.2146 0.091 Uiso 1 1 calc R . .
Cl51 Cl 0.4178(3) 0.0856(3) 0.21512(7) 0.1020(9) Uani 1 1 d . . .
Cl52 Cl 0.2671(2) 0.3421(3) 0.18035(8) 0.0879(7) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N4 B C11 105.1(4) . . ?
N4 B C21 111.1(4) . . ?
C11 B C21 114.5(4) . . ?
N4 B C31 106.1(4) . . ?
C11 B C31 115.1(4) . . ?
C21 B C31 104.7(4) . . ?
C12 C11 C16 112.6(5) . . ?
C12 C11 B 128.0(5) . . ?
C16 C11 B 119.1(4) . . ?
F12 C12 C13 116.1(4) . . ?
F12 C12 C11 120.1(5) . . ?
C13 C12 C11 123.8(5) . . ?
F13 C13 C14 118.6(5) . . ?
F13 C13 C12 120.2(5) . . ?
C14 C13 C12 121.2(5) . . ?
F14 C14 C13 122.0(5) . . ?
F14 C14 C15 120.2(5) . . ?
C13 C14 C15 117.7(5) . . ?
F15 C15 C16 121.7(5) . . ?
F15 C15 C14 118.8(5) . . ?
C16 C15 C14 119.5(5) . . ?
C15 C16 F16 116.7(4) . . ?
C15 C16 C11 125.3(5) . . ?
F16 C16 C11 118.0(5) . . ?
C26 C21 C22 113.3(5) . . ?
C26 C21 B 129.4(4) . . ?
C22 C21 B 117.2(4) . . ?
F22 C22 C23 117.2(4) . . ?
F22 C22 C21 119.0(5) . . ?
C23 C22 C21 123.8(5) . . ?
F23 C23 C24 119.8(5) . . ?
F23 C23 C22 120.1(5) . . ?
C24 C23 C22 120.1(5) . . ?
F24 C24 C23 120.7(5) . . ?
F24 C24 C25 120.7(5) . . ?
C23 C24 C25 118.6(5) . . ?
F25 C25 C24 119.5(5) . . ?
F25 C25 C26 120.5(5) . . ?
C24 C25 C26 120.0(5) . . ?
F26 C26 C25 116.0(5) . . ?
F26 C26 C21 119.8(5) . . ?
C25 C26 C21 124.2(5) . . ?
C32 C31 C36 112.8(4) . . ?
C32 C31 B 122.0(4) . . ?
C36 C31 B 125.0(4) . . ?
F32 C32 C33 116.0(5) . . ?
F32 C32 C31 118.4(4) . . ?
C33 C32 C31 125.6(4) . . ?
F33 C33 C34 120.2(4) . . ?
F33 C33 C32 120.9(4) . . ?
C34 C33 C32 118.9(5) . . ?
F34 C34 C35 121.1(4) . . ?
F34 C34 C33 120.1(5) . . ?
C35 C34 C33 118.8(4) . . ?
F35 C35 C34 120.0(4) . . ?
F35 C35 C36 118.9(5) . . ?
C34 C35 C36 121.1(4) . . ?
F36 C36 C35 116.3(4) . . ?
F36 C36 C31 121.0(4) . . ?
C35 C36 C31 122.7(5) . . ?
C4 N4 B 120.1(4) . . ?
C4 N4 H4A 107.3 . . ?
B N4 H4A 107.3 . . ?
C4 N4 H4B 107.3 . . ?
B N4 H4B 107.3 . . ?
H4A N4 H4B 106.9 . . ?
C41 C4 C47 111.5(4) . . ?
C41 C4 N4 112.7(4) . . ?
C47 C4 N4 108.8(4) . . ?
C41 C4 H4 107.9 . . ?
C47 C4 H4 107.9 . . ?
N4 C4 H4 107.9 . . ?
C42 C41 C46 118.7(6) . . ?
C42 C41 C4 121.2(5) . . ?
C46 C41 C4 120.0(5) . . ?
C43 C42 C41 120.5(6) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 120.5(6) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 119.1(6) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 120.6(6) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 120.5(5) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C4 C47 H47A 109.5 . . ?
C4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Cl52 C5 Cl51 114.2(4) . . ?
Cl52 C5 H5A 108.7 . . ?
Cl51 C5 H5A 108.7 . . ?
Cl52 C5 H5B 108.7 . . ?
Cl51 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
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
B N4 1.638(6) . ?
B C11 1.645(8) . ?
B C21 1.654(7) . ?
B C31 1.654(7) . ?
C11 C12 1.395(7) . ?
C11 C16 1.400(7) . ?
C12 F12 1.360(6) . ?
C12 C13 1.378(8) . ?
C13 F13 1.363(6) . ?
C13 C14 1.371(9) . ?
C14 F14 1.348(6) . ?
C14 C15 1.394(8) . ?
C15 F15 1.362(6) . ?
C15 C16 1.367(8) . ?
C16 F16 1.376(6) . ?
C21 C26 1.389(7) . ?
C21 C22 1.403(7) . ?
C22 F22 1.348(6) . ?
C22 C23 1.376(7) . ?
C23 F23 1.370(6) . ?
C23 C24 1.373(8) . ?
C24 F24 1.354(6) . ?
C24 C25 1.375(8) . ?
C25 F25 1.354(6) . ?
C25 C26 1.378(8) . ?
C26 F26 1.373(6) . ?
C31 C32 1.391(7) . ?
C31 C36 1.419(7) . ?
C32 F32 1.372(5) . ?
C32 C33 1.389(7) . ?
C33 F33 1.350(6) . ?
C33 C34 1.380(7) . ?
C34 F34 1.351(6) . ?
C34 C35 1.371(8) . ?
C35 F35 1.360(6) . ?
C35 C36 1.392(7) . ?
C36 F36 1.354(6) . ?
N4 C4 1.535(6) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
C4 C41 1.500(8) . ?
C4 C47 1.528(7) . ?
C4 H4 0.9800 . ?
C41 C42 1.395(7) . ?
C41 C46 1.403(7) . ?
C42 C43 1.388(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.405(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.379(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.397(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C5 Cl52 1.709(7) . ?
C5 Cl51 1.726(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
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
N4 B C11 C12 110.9(5) . . . . ?
C21 B C11 C12 -11.3(7) . . . . ?
C31 B C11 C12 -132.7(5) . . . . ?
N4 B C11 C16 -62.6(5) . . . . ?
C21 B C11 C16 175.2(4) . . . . ?
C31 B C11 C16 53.8(6) . . . . ?
C16 C11 C12 F12 176.7(4) . . . . ?
B C11 C12 F12 2.8(7) . . . . ?
C16 C11 C12 C13 -0.5(7) . . . . ?
B C11 C12 C13 -174.3(5) . . . . ?
F12 C12 C13 F13 0.0(7) . . . . ?
C11 C12 C13 F13 177.2(5) . . . . ?
F12 C12 C13 C14 -177.5(5) . . . . ?
C11 C12 C13 C14 -0.3(8) . . . . ?
F13 C13 C14 F14 -0.2(8) . . . . ?
C12 C13 C14 F14 177.4(5) . . . . ?
F13 C13 C14 C15 -176.8(5) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
F14 C14 C15 F15 0.6(7) . . . . ?
C13 C14 C15 F15 177.3(5) . . . . ?
F14 C14 C15 C16 -177.0(4) . . . . ?
C13 C14 C15 C16 -0.3(8) . . . . ?
F15 C15 C16 F16 0.6(7) . . . . ?
C14 C15 C16 F16 178.1(4) . . . . ?
F15 C15 C16 C11 -178.1(5) . . . . ?
C14 C15 C16 C11 -0.5(8) . . . . ?
C12 C11 C16 C15 0.9(7) . . . . ?
B C11 C16 C15 175.3(4) . . . . ?
C12 C11 C16 F16 -177.7(4) . . . . ?
B C11 C16 F16 -3.3(6) . . . . ?
N4 B C21 C26 5.1(7) . . . . ?
C11 B C21 C26 124.0(5) . . . . ?
C31 B C21 C26 -109.1(5) . . . . ?
N4 B C21 C22 -178.6(4) . . . . ?
C11 B C21 C22 -59.8(6) . . . . ?
C31 B C21 C22 67.2(5) . . . . ?
C26 C21 C22 F22 179.2(4) . . . . ?
B C21 C22 F22 2.3(7) . . . . ?
C26 C21 C22 C23 -0.9(7) . . . . ?
B C21 C22 C23 -177.7(5) . . . . ?
F22 C22 C23 F23 -0.8(7) . . . . ?
C21 C22 C23 F23 179.3(5) . . . . ?
F22 C22 C23 C24 179.4(5) . . . . ?
C21 C22 C23 C24 -0.5(8) . . . . ?
F23 C23 C24 F24 0.8(8) . . . . ?
C22 C23 C24 F24 -179.3(5) . . . . ?
F23 C23 C24 C25 -179.2(5) . . . . ?
C22 C23 C24 C25 0.6(8) . . . . ?
F24 C24 C25 F25 -1.3(8) . . . . ?
C23 C24 C25 F25 178.8(5) . . . . ?
F24 C24 C25 C26 -179.3(5) . . . . ?
C23 C24 C25 C26 0.8(8) . . . . ?
F25 C25 C26 F26 -0.7(7) . . . . ?
C24 C25 C26 F26 177.3(5) . . . . ?
F25 C25 C26 C21 179.6(5) . . . . ?
C24 C25 C26 C21 -2.4(8) . . . . ?
C22 C21 C26 F26 -177.3(4) . . . . ?
B C21 C26 F26 -0.9(8) . . . . ?
C22 C21 C26 C25 2.4(7) . . . . ?
B C21 C26 C25 178.8(5) . . . . ?
N4 B C31 C32 -50.6(6) . . . . ?
C11 B C31 C32 -166.4(4) . . . . ?
C21 B C31 C32 67.0(5) . . . . ?
N4 B C31 C36 134.4(5) . . . . ?
C11 B C31 C36 18.6(7) . . . . ?
C21 B C31 C36 -108.0(5) . . . . ?
C36 C31 C32 F32 178.1(4) . . . . ?
B C31 C32 F32 2.6(7) . . . . ?
C36 C31 C32 C33 -1.4(7) . . . . ?
B C31 C32 C33 -176.9(5) . . . . ?
F32 C32 C33 F33 1.7(7) . . . . ?
C31 C32 C33 F33 -178.9(5) . . . . ?
F32 C32 C33 C34 -178.8(4) . . . . ?
C31 C32 C33 C34 0.7(8) . . . . ?
F33 C33 C34 F34 0.1(7) . . . . ?
C32 C33 C34 F34 -179.5(4) . . . . ?
F33 C33 C34 C35 -179.8(4) . . . . ?
C32 C33 C34 C35 0.6(7) . . . . ?
F34 C34 C35 F35 -0.7(7) . . . . ?
C33 C34 C35 F35 179.1(4) . . . . ?
F34 C34 C35 C36 179.0(4) . . . . ?
C33 C34 C35 C36 -1.2(8) . . . . ?
F35 C35 C36 F36 0.3(7) . . . . ?
C34 C35 C36 F36 -179.4(4) . . . . ?
F35 C35 C36 C31 -179.9(4) . . . . ?
C34 C35 C36 C31 0.4(8) . . . . ?
C32 C31 C36 F36 -179.4(4) . . . . ?
B C31 C36 F36 -4.0(7) . . . . ?
C32 C31 C36 C35 0.8(7) . . . . ?
B C31 C36 C35 176.2(5) . . . . ?
C11 B N4 C4 -53.2(5) . . . . ?
C21 B N4 C4 71.1(6) . . . . ?
C31 B N4 C4 -175.6(4) . . . . ?
B N4 C4 C41 81.3(5) . . . . ?
B N4 C4 C47 -154.5(5) . . . . ?
C47 C4 C41 C42 -64.2(6) . . . . ?
N4 C4 C41 C42 58.4(6) . . . . ?
C47 C4 C41 C46 112.4(5) . . . . ?
N4 C4 C41 C46 -125.0(4) . . . . ?
C46 C41 C42 C43 3.7(7) . . . . ?
C4 C41 C42 C43 -179.7(4) . . . . ?
C41 C42 C43 C44 -1.9(8) . . . . ?
C42 C43 C44 C45 -1.0(9) . . . . ?
C43 C44 C45 C46 1.9(9) . . . . ?
C44 C45 C46 C41 -0.1(8) . . . . ?
C42 C41 C46 C45 -2.8(7) . . . . ?
C4 C41 C46 C45 -179.4(4) . . . . ?
