#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:24:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179749 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/45/7004518.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_7004518
loop_
_publ_author_name
'Fuller, Anna-Marie'
'Mountford, Andrew J.'
'Coles, Simon J.'
'Horton, Peter N.'
'Hughes, David L.'
'Hursthouse, Michael B.'
'Male, Louise'
'Lancaster, Simon J.'
_publ_section_title
;
 The synthesis, molecular structure and supramolecular architecture of
 complexes between the ammonia adduct of tris(pentafluorophenyl)boron
 and a series of mono and polydentate hydrogen-bond acceptors
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              6381
_journal_page_last               6392
_journal_paper_doi               10.1039/b808208a
_journal_year                    2008
_chemical_formula_moiety         'C18 F15 H3 N B, C7 H18 Cl N2, Cl'
_chemical_formula_structural     '(C6F5)3BNH3 (CH3)2NCH2CH2N(CH3)2CH2Cl+ Cl-'
_chemical_formula_sum            'C25 H21 B Cl2 F15 N3'
_chemical_formula_weight         730.16
_chemical_name_common            AnnaF15
_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
_cell_angle_alpha                111.1075(9)
_cell_angle_beta                 106.7322(4)
_cell_angle_gamma                104.885(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6506(3)
_cell_length_b                   12.6740(5)
_cell_length_c                   13.1477(9)
_cell_measurement_temperature    140(1)
_cell_volume                     1450.72(13)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p20 beta
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.27p20 beta
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p20 beta
;
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12150
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.407
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         3774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0633
_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)+(0.1309P)²+0.7903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                2558
_reflns_number_total             3774
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b808208a.txt
_cod_data_source_block           6
_cod_original_cell_volume        1450.72(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004518
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4964(5) 0.3722(5) 0.5563(5) 0.0368(13) Uani 1 1 d . . .
H1A H 0.4249 0.2993 0.5025 0.055 Uiso 1 1 calc R . .
H1B H 0.5704 0.3809 0.5367 0.055 Uiso 1 1 calc R . .
H1C H 0.4673 0.4323 0.5573 0.055 Uiso 1 1 calc R . .
B1 B 0.5441(8) 0.3798(7) 0.6868(7) 0.0313(17) Uani 1 1 d . . .
F12 F 0.2636(4) 0.1859(3) 0.5227(3) 0.0424(10) Uani 1 1 d . . .
F13 F 0.0192(4) 0.1498(4) 0.5491(4) 0.0525(11) Uani 1 1 d . . .
F14 F 0.0155(4) 0.3047(4) 0.7540(4) 0.0602(12) Uani 1 1 d . . .
F15 F 0.2607(4) 0.4960(4) 0.9308(4) 0.0557(12) Uani 1 1 d . . .
F16 F 0.5071(4) 0.5353(3) 0.9086(3) 0.0455(10) Uani 1 1 d . . .
F22 F 0.5318(4) 0.6099(4) 0.7058(4) 0.0492(11) Uani 1 1 d . . .
F23 F 0.7395(5) 0.8366(4) 0.8449(4) 0.0592(12) Uani 1 1 d . . .
F24 F 1.0009(4) 0.8710(4) 0.9972(4) 0.0590(12) Uani 1 1 d . . .
F25 F 1.0477(4) 0.6735(4) 1.0039(4) 0.0625(13) Uani 1 1 d . . .
F26 F 0.8442(4) 0.4471(4) 0.8663(4) 0.0520(11) Uani 1 1 d . . .
F32 F 0.6320(4) 0.2285(4) 0.5060(4) 0.0502(11) Uani 1 1 d . . .
F33 F 0.7019(5) 0.0431(4) 0.5052(4) 0.0572(12) Uani 1 1 d . . .
F34 F 0.6981(5) -0.0307(4) 0.6768(4) 0.0585(12) Uani 1 1 d . . .
F35 F 0.6286(5) 0.0937(4) 0.8527(4) 0.0588(12) Uani 1 1 d . . .
F36 F 0.5642(4) 0.2860(4) 0.8594(3) 0.0466(10) Uani 1 1 d . . .
C11 C 0.3984(6) 0.3637(6) 0.7133(6) 0.0322(15) Uani 1 1 d . . .
C12 C 0.2681(7) 0.2664(6) 0.6266(6) 0.0329(16) Uani 1 1 d . . .
C13 C 0.1394(7) 0.2470(6) 0.6387(6) 0.0372(17) Uani 1 1 d . . .
C14 C 0.1386(7) 0.3228(7) 0.7404(6) 0.0381(17) Uani 1 1 d . . .
C15 C 0.2621(8) 0.4191(6) 0.8301(6) 0.0384(17) Uani 1 1 d . . .
C16 C 0.3888(7) 0.4362(6) 0.8153(6) 0.0351(16) Uani 1 1 d . . .
C21 C 0.6745(7) 0.5150(6) 0.7796(6) 0.0323(16) Uani 1 1 d . . .
C22 C 0.6603(7) 0.6222(6) 0.7825(6) 0.0345(16) Uani 1 1 d . . .
C23 C 0.7635(7) 0.7393(6) 0.8521(6) 0.0388(17) Uani 1 1 d . . .
C24 C 0.8937(7) 0.7562(6) 0.9268(6) 0.0409(18) Uani 1 1 d . . .
C25 C 0.9178(7) 0.6570(7) 0.9307(6) 0.0415(18) Uani 1 1 d . . .
C26 C 0.8110(7) 0.5396(6) 0.8576(6) 0.0382(17) Uani 1 1 d . . .
C31 C 0.5889(6) 0.2643(6) 0.6815(6) 0.0331(16) Uani 1 1 d . . .
C32 C 0.6276(7) 0.1986(6) 0.5956(6) 0.0371(17) Uani 1 1 d . . .
C33 C 0.6662(7) 0.1019(6) 0.5932(6) 0.0384(17) Uani 1 1 d . . .
C34 C 0.6639(7) 0.0648(6) 0.6774(7) 0.0406(17) Uani 1 1 d . . .
C35 C 0.6290(7) 0.1279(7) 0.7662(7) 0.0422(18) Uani 1 1 d . . .
C36 C 0.5938(7) 0.2242(6) 0.7656(6) 0.0332(16) Uani 1 1 d . . .
N41 N 0.8141(6) 0.2836(5) 0.2814(5) 0.0368(14) Uani 1 1 d . . .
C42 C 0.8659(8) 0.4117(7) 0.2961(7) 0.052(2) Uani 1 1 d . . .
H42A H 0.9676 0.4435 0.3205 0.078 Uiso 1 1 calc R . .
H42B H 0.8442 0.4637 0.3562 0.078 Uiso 1 1 calc R . .
H42C H 0.8191 0.4102 0.2210 0.078 Uiso 1 1 calc R . .
C43 C 0.8765(8) 0.2877(7) 0.4027(6) 0.0424(18) Uani 1 1 d . . .
H43A H 0.8436 0.2053 0.3933 0.064 Uiso 1 1 calc R . .
H43B H 0.8462 0.3374 0.4568 0.064 Uiso 1 1 calc R . .
H43C H 0.9792 0.3228 0.4348 0.064 Uiso 1 1 calc R . .
C44 C 0.8597(7) 0.2079(6) 0.1921(6) 0.0402(17) Uani 1 1 d . . .
H44A H 0.9628 0.2352 0.2303 0.048 Uiso 1 1 calc R . .
H44B H 0.8381 0.2259 0.1249 0.048 Uiso 1 1 calc R . .
C45 C 0.7909(8) 0.0677(6) 0.1425(6) 0.0446(18) Uani 1 1 d . . .
H45A H 0.6876 0.0399 0.1043 0.054 Uiso 1 1 calc R . .
H45B H 0.8210 0.0290 0.0811 0.054 Uiso 1 1 calc R . .
N46 N 0.8257(6) 0.0263(5) 0.2317(5) 0.0459(15) Uani 1 1 d . . .
C47 C 0.9751(8) 0.0390(8) 0.2709(7) 0.062(2) Uani 1 1 d . . .
H47A H 0.9968 0.0124 0.3311 0.092 Uiso 1 1 calc R . .
H47B H 1.0379 0.1240 0.3039 0.092 Uiso 1 1 calc R . .
H47C H 0.9882 -0.0110 0.2033 0.092 Uiso 1 1 calc R . .
C48 C 0.7276(9) -0.1025(8) 0.1836(9) 0.070(3) Uani 1 1 d . . .
H48A H 0.7511 -0.1287 0.2440 0.105 Uiso 1 1 calc R . .
H48B H 0.7367 -0.1543 0.1144 0.105 Uiso 1 1 calc R . .
H48C H 0.6308 -0.1087 0.1610 0.105 Uiso 1 1 calc R . .
Cl1 Cl 0.76736(12) 0.54934(11) 0.54386(11) 0.0124(4) Uani 1 1 d . . .
Cl4 Cl 0.5629(2) 0.2190(2) 0.09994(18) 0.0621(6) Uani 1 1 d . . .
C4 C 0.6549(7) 0.2329(8) 0.2416(7) 0.0481(19) Uani 1 1 d . . .
H4A H 0.6318 0.2871 0.3002 0.058 Uiso 1 1 calc R . .
H4B H 0.6230 0.1524 0.2383 0.058 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 0.0033 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
B1 N1 H1A 109.5 . . ?
B1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
B1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
N1 B1 C21 106.5(5) . . ?
N1 B1 C31 108.8(5) . . ?
C21 B1 C31 113.7(5) . . ?
N1 B1 C11 104.9(5) . . ?
C21 B1 C11 112.6(5) . . ?
C31 B1 C11 109.9(5) . . ?
C16 C11 C12 113.0(6) . . ?
C16 C11 B1 127.5(6) . . ?
C12 C11 B1 119.6(6) . . ?
F12 C12 C11 118.9(5) . . ?
F12 C12 C13 117.1(6) . . ?
C11 C12 C13 124.0(6) . . ?
C14 C13 F13 121.5(6) . . ?
C14 C13 C12 119.4(6) . . ?
F13 C13 C12 119.1(6) . . ?
C13 C14 F14 120.1(6) . . ?
C13 C14 C15 120.1(6) . . ?
F14 C14 C15 119.8(6) . . ?
F15 C15 C14 120.0(6) . . ?
F15 C15 C16 120.8(6) . . ?
C14 C15 C16 119.1(6) . . ?
F16 C16 C11 120.2(6) . . ?
F16 C16 C15 115.4(6) . . ?
C11 C16 C15 124.3(6) . . ?
C26 C21 C22 112.1(6) . . ?
C26 C21 B1 126.9(6) . . ?
C22 C21 B1 120.9(6) . . ?
C23 C22 F22 116.1(6) . . ?
C23 C22 C21 126.1(6) . . ?
F22 C22 C21 117.8(6) . . ?
F23 C23 C24 120.3(6) . . ?
F23 C23 C22 121.2(6) . . ?
C24 C23 C22 118.5(6) . . ?
C23 C24 F24 120.8(7) . . ?
C23 C24 C25 119.7(6) . . ?
F24 C24 C25 119.5(7) . . ?
F25 C25 C24 119.8(6) . . ?
F25 C25 C26 120.1(6) . . ?
C24 C25 C26 120.1(6) . . ?
F26 C26 C25 116.2(6) . . ?
F26 C26 C21 120.3(6) . . ?
C25 C26 C21 123.5(6) . . ?
C36 C31 C32 112.7(6) . . ?
C36 C31 B1 122.2(6) . . ?
C32 C31 B1 125.1(6) . . ?
F32 C32 C31 120.5(6) . . ?
F32 C32 C33 115.2(6) . . ?
C31 C32 C33 124.2(6) . . ?
F33 C33 C34 120.5(6) . . ?
F33 C33 C32 119.9(6) . . ?
C34 C33 C32 119.6(6) . . ?
F34 C34 C33 121.4(6) . . ?
F34 C34 C35 119.8(6) . . ?
C33 C34 C35 118.8(6) . . ?
F35 C35 C34 119.7(6) . . ?
F35 C35 C36 121.0(6) . . ?
C34 C35 C36 119.3(6) . . ?
C31 C36 C35 125.4(6) . . ?
C31 C36 F36 118.4(6) . . ?
C35 C36 F36 116.2(6) . . ?
C42 N41 C4 109.6(5) . . ?
C42 N41 C44 107.2(5) . . ?
C4 N41 C44 112.9(5) . . ?
C42 N41 C43 109.4(5) . . ?
C4 N41 C43 105.5(5) . . ?
C44 N41 C43 112.2(5) . . ?
N41 C42 H42A 109.5 . . ?
N41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N41 C43 H43A 109.5 . . ?
N41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N41 C44 C45 116.2(5) . . ?
N41 C44 H44A 108.2 . . ?
C45 C44 H44A 108.2 . . ?
N41 C44 H44B 108.2 . . ?
C45 C44 H44B 108.2 . . ?
H44A C44 H44B 107.4 . . ?
N46 C45 C44 114.4(6) . . ?
N46 C45 H45A 108.7 . . ?
C44 C45 H45A 108.7 . . ?
N46 C45 H45B 108.7 . . ?
C44 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C45 N46 C48 110.2(6) . . ?
C45 N46 C47 110.6(6) . . ?
C48 N46 C47 110.5(6) . . ?
N46 C47 H47A 109.5 . . ?
N46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N46 C48 H48A 109.5 . . ?
N46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N41 C4 Cl4 112.1(5) . . ?
N41 C4 H4A 109.2 . . ?
Cl4 C4 H4A 109.2 . . ?
N41 C4 H4B 109.2 . . ?
Cl4 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
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
N1 B1 1.601(9) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
B1 C21 1.629(10) . ?
B1 C31 1.637(10) . ?
B1 C11 1.664(10) . ?
F12 C12 1.358(7) . ?
F13 C13 1.349(8) . ?
F14 C14 1.347(7) . ?
F15 C15 1.339(8) . ?
F16 C16 1.363(7) . ?
F22 C22 1.377(7) . ?
F23 C23 1.351(8) . ?
F24 C24 1.358(8) . ?
F25 C25 1.351(8) . ?
F26 C26 1.341(8) . ?
F32 C32 1.369(7) . ?
F33 C33 1.348(7) . ?
F34 C34 1.350(8) . ?
F35 C35 1.357(8) . ?
F36 C36 1.374(7) . ?
C11 C16 1.376(9) . ?
C11 C12 1.394(9) . ?
C12 C13 1.395(9) . ?
C13 C14 1.340(10) . ?
C14 C15 1.363(10) . ?
C15 C16 1.391(9) . ?
C21 C26 1.393(9) . ?
C21 C22 1.393(9) . ?
C22 C23 1.361(9) . ?
C23 C24 1.358(10) . ?
C24 C25 1.362(10) . ?
C25 C26 1.379(10) . ?
C31 C36 1.367(9) . ?
C31 C32 1.380(9) . ?
C32 C33 1.382(9) . ?
C33 C34 1.355(10) . ?
C34 C35 1.367(10) . ?
C35 C36 1.368(9) . ?
N41 C42 1.494(9) . ?
N41 C4 1.499(8) . ?
N41 C44 1.514(8) . ?
N41 C43 1.516(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.530(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 N46 1.442(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
N46 C48 1.469(9) . ?
N46 C47 1.469(9) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
Cl4 C4 1.755(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A F12 0.89 2.09 2.744(6) 129.8 .
N1 H1B F32 0.89 2.14 2.623(6) 113.5 .
N1 H1B Cl1 0.89 2.53 3.256(5) 139.0 .
N1 H1C F22 0.89 2.15 2.794(7) 128.7 .
N1 H1C Cl1 0.89 2.58 3.295(5) 137.5 2_666
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
N1 B1 C11 C16 -131.3(7) . . . . ?
C21 B1 C11 C16 -16.0(9) . . . . ?
C31 B1 C11 C16 111.9(7) . . . . ?
N1 B1 C11 C12 49.8(7) . . . . ?
C21 B1 C11 C12 165.2(5) . . . . ?
C31 B1 C11 C12 -66.9(7) . . . . ?
C16 C11 C12 F12 -178.3(5) . . . . ?
B1 C11 C12 F12 0.7(8) . . . . ?
C16 C11 C12 C13 2.8(9) . . . . ?
B1 C11 C12 C13 -178.1(6) . . . . ?
F12 C12 C13 C14 179.0(6) . . . . ?
C11 C12 C13 C14 -2.1(10) . . . . ?
F12 C12 C13 F13 1.0(9) . . . . ?
C11 C12 C13 F13 179.9(6) . . . . ?
F13 C13 C14 F14 -1.5(10) . . . . ?
C12 C13 C14 F14 -179.4(6) . . . . ?
F13 C13 C14 C15 179.0(6) . . . . ?
C12 C13 C14 C15 1.1(10) . . . . ?
C13 C14 C15 F15 178.9(6) . . . . ?
F14 C14 C15 F15 -0.5(10) . . . . ?
C13 C14 C15 C16 -1.1(10) . . . . ?
F14 C14 C15 C16 179.5(6) . . . . ?
C12 C11 C16 F16 180.0(5) . . . . ?
B1 C11 C16 F16 1.1(10) . . . . ?
C12 C11 C16 C15 -2.8(9) . . . . ?
B1 C11 C16 C15 178.3(6) . . . . ?
F15 C15 C16 F16 -0.6(9) . . . . ?
C14 C15 C16 F16 179.4(6) . . . . ?
F15 C15 C16 C11 -178.0(6) . . . . ?
C14 C15 C16 C11 2.1(10) . . . . ?
N1 B1 C21 C26 -124.8(7) . . . . ?
C31 B1 C21 C26 -5.0(9) . . . . ?
C11 B1 C21 C26 120.8(7) . . . . ?
N1 B1 C21 C22 51.2(7) . . . . ?
C31 B1 C21 C22 171.0(6) . . . . ?
C11 B1 C21 C22 -63.2(8) . . . . ?
C26 C21 C22 C23 -0.4(10) . . . . ?
B1 C21 C22 C23 -177.0(6) . . . . ?
C26 C21 C22 F22 177.6(5) . . . . ?
B1 C21 C22 F22 1.0(9) . . . . ?
F22 C22 C23 F23 -0.2(9) . . . . ?
C21 C22 C23 F23 177.8(6) . . . . ?
F22 C22 C23 C24 -178.2(6) . . . . ?
C21 C22 C23 C24 -0.1(11) . . . . ?
F23 C23 C24 F24 1.3(10) . . . . ?
C22 C23 C24 F24 179.3(6) . . . . ?
F23 C23 C24 C25 -178.1(6) . . . . ?
C22 C23 C24 C25 -0.1(10) . . . . ?
C23 C24 C25 F25 179.2(6) . . . . ?
F24 C24 C25 F25 -0.2(10) . . . . ?
C23 C24 C25 C26 1.0(10) . . . . ?
F24 C24 C25 C26 -178.4(6) . . . . ?
F25 C25 C26 F26 1.2(10) . . . . ?
C24 C25 C26 F26 179.4(6) . . . . ?
F25 C25 C26 C21 -179.9(6) . . . . ?
C24 C25 C26 C21 -1.7(11) . . . . ?
C22 C21 C26 F26 -179.8(6) . . . . ?
B1 C21 C26 F26 -3.5(10) . . . . ?
C22 C21 C26 C25 1.3(9) . . . . ?
B1 C21 C26 C25 177.6(6) . . . . ?
N1 B1 C31 C36 -160.4(6) . . . . ?
C21 B1 C31 C36 81.1(7) . . . . ?
C11 B1 C31 C36 -46.2(8) . . . . ?
N1 B1 C31 C32 20.7(9) . . . . ?
C21 B1 C31 C32 -97.8(8) . . . . ?
C11 B1 C31 C32 134.9(6) . . . . ?
C36 C31 C32 F32 -178.4(5) . . . . ?
B1 C31 C32 F32 0.6(10) . . . . ?
C36 C31 C32 C33 0.5(10) . . . . ?
B1 C31 C32 C33 179.5(6) . . . . ?
F32 C32 C33 F33 -1.2(9) . . . . ?
C31 C32 C33 F33 179.8(6) . . . . ?
F32 C32 C33 C34 -179.4(6) . . . . ?
C31 C32 C33 C34 1.7(11) . . . . ?
F33 C33 C34 F34 0.6(10) . . . . ?
C32 C33 C34 F34 178.7(6) . . . . ?
F33 C33 C34 C35 179.1(6) . . . . ?
C32 C33 C34 C35 -2.7(11) . . . . ?
F34 C34 C35 F35 -0.2(10) . . . . ?
C33 C34 C35 F35 -178.8(6) . . . . ?
F34 C34 C35 C36 -179.7(6) . . . . ?
C33 C34 C35 C36 1.7(11) . . . . ?
C32 C31 C36 C35 -1.6(10) . . . . ?
B1 C31 C36 C35 179.4(6) . . . . ?
C32 C31 C36 F36 177.0(5) . . . . ?
B1 C31 C36 F36 -2.1(9) . . . . ?
F35 C35 C36 C31 -179.0(6) . . . . ?
C34 C35 C36 C31 0.5(11) . . . . ?
F35 C35 C36 F36 2.5(9) . . . . ?
C34 C35 C36 F36 -178.0(6) . . . . ?
C42 N41 C44 C45 -167.2(6) . . . . ?
C4 N41 C44 C45 -46.4(8) . . . . ?
C43 N41 C44 C45 72.6(7) . . . . ?
N41 C44 C45 N46 -63.7(8) . . . . ?
C44 C45 N46 C48 165.2(6) . . . . ?
C44 C45 N46 C47 -72.3(8) . . . . ?
C42 N41 C4 Cl4 63.3(7) . . . . ?
C44 N41 C4 Cl4 -56.2(7) . . . . ?
C43 N41 C4 Cl4 -179.1(5) . . . . ?
