#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:24:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179749 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/45/7004521.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_7004521
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 H3 B F15 N, C4 H4 N2, C H2 Cl2'
_chemical_formula_structural     {(C6F5)3B-NH3}.N2C4H4.CH2Cl2
_chemical_formula_sum            'C23 H9 B Cl2 F15 N3'
_chemical_formula_weight         694.04
_chemical_name_common            AnnaF1a
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.192(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7724(9)
_cell_length_b                   29.639(3)
_cell_length_c                   11.8275(7)
_cell_measurement_temperature    140(1)
_cell_volume                     2557.2(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.28c4 beta
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.28c4 beta
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.28c4 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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25421
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.28c4 beta
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0489
_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)+(0.0575P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                2289
_reflns_number_total             3336
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b808208a.txt
_cod_data_source_block           8b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004521
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, 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
C5 C 0.2034(8) 0.0435(2) 0.5778(6) 0.0695(19) Uani 1 1 d . . .
H5A H 0.2157 0.0110 0.5835 0.083 Uiso 1 1 calc R . .
H5B H 0.1490 0.0534 0.6361 0.083 Uiso 1 1 calc R . .
Cl51 Cl 0.4198(2) 0.06798(6) 0.61169(14) 0.0646(5) Uani 1 1 d . . .
Cl52 Cl 0.0599(2) 0.05831(6) 0.43318(15) 0.0773(6) Uani 1 1 d . . .
B1 B 0.3553(7) 0.38181(17) 0.6667(4) 0.0193(12) Uani 1 1 d . . .
C11 C 0.5001(6) 0.36637(14) 0.7989(4) 0.0184(10) Uani 1 1 d . . .
C12 C 0.5330(6) 0.32088(15) 0.8238(4) 0.0240(11) Uani 1 1 d . . .
F12 F 0.4520(3) 0.28996(8) 0.7364(2) 0.0341(7) Uani 1 1 d . . .
C13 C 0.6449(6) 0.30356(15) 0.9313(4) 0.0242(11) Uani 1 1 d . . .
F13 F 0.6666(4) 0.25881(9) 0.9491(2) 0.0435(8) Uani 1 1 d . . .
C14 C 0.7337(6) 0.33253(17) 1.0231(4) 0.0270(12) Uani 1 1 d . . .
F14 F 0.8426(4) 0.31626(9) 1.1292(2) 0.0405(8) Uani 1 1 d . . .
C15 C 0.7089(6) 0.37785(16) 1.0041(4) 0.0282(12) Uani 1 1 d . . .
F15 F 0.7965(4) 0.40685(9) 1.0928(2) 0.0434(8) Uani 1 1 d . . .
C16 C 0.5944(6) 0.39358(14) 0.8941(4) 0.0226(11) Uani 1 1 d . . .
F16 F 0.5779(3) 0.43902(8) 0.8849(2) 0.0348(7) Uani 1 1 d . . .
C21 C 0.3073(6) 0.43587(14) 0.6562(3) 0.0167(10) Uani 1 1 d . . .
C22 C 0.4353(6) 0.46637(14) 0.6429(4) 0.0193(11) Uani 1 1 d . . .
F22 F 0.6012(3) 0.45085(8) 0.6470(2) 0.0268(6) Uani 1 1 d . . .
C23 C 0.4077(6) 0.51175(14) 0.6296(4) 0.0223(11) Uani 1 1 d . . .
F23 F 0.5392(3) 0.53902(8) 0.6176(2) 0.0319(7) Uani 1 1 d . . .
C24 C 0.2469(6) 0.52982(14) 0.6313(4) 0.0254(12) Uani 1 1 d . . .
F24 F 0.2168(4) 0.57435(8) 0.6194(3) 0.0405(8) Uani 1 1 d . . .
C25 C 0.1143(6) 0.50191(15) 0.6451(4) 0.0248(11) Uani 1 1 d . . .
F25 F -0.0434(3) 0.51890(8) 0.6487(3) 0.0409(8) Uani 1 1 d . . .
C26 C 0.1476(6) 0.45620(14) 0.6562(4) 0.0210(11) Uani 1 1 d . . .
F26 F 0.0085(3) 0.43078(8) 0.6672(2) 0.0320(7) Uani 1 1 d . . .
C31 C 0.4194(5) 0.36768(13) 0.5534(4) 0.0169(10) Uani 1 1 d . . .
C32 C 0.2937(5) 0.36820(13) 0.4369(4) 0.0158(10) Uani 1 1 d . . .
F32 F 0.1187(3) 0.38063(8) 0.4180(2) 0.0243(6) Uani 1 1 d . . .
C33 C 0.3335(6) 0.35642(14) 0.3353(4) 0.0220(11) Uani 1 1 d . . .
F33 F 0.2014(3) 0.35752(9) 0.2269(2) 0.0338(7) Uani 1 1 d . . .
C34 C 0.5072(6) 0.34351(14) 0.3482(4) 0.0225(11) Uani 1 1 d . . .
F34 F 0.5511(3) 0.33195(9) 0.2516(2) 0.0372(7) Uani 1 1 d . . .
C35 C 0.6389(6) 0.34305(14) 0.4609(4) 0.0207(11) Uani 1 1 d . . .
F35 F 0.8115(3) 0.33120(8) 0.4736(2) 0.0310(7) Uani 1 1 d . . .
C36 C 0.5928(5) 0.35479(14) 0.5591(4) 0.0175(10) Uani 1 1 d . . .
F36 F 0.7339(3) 0.35349(8) 0.6658(2) 0.0293(6) Uani 1 1 d . . .
N1 N 0.1707(6) 0.35366(15) 0.6480(4) 0.0177(9) Uani 1 1 d . . .
C42 C 0.2003(6) 0.31152(15) 0.9748(4) 0.0262(11) Uani 1 1 d . . .
H41 H 0.2554 0.3384 1.0095 0.031 Uiso 1 1 calc R . .
C43 C 0.2090(6) 0.27488(15) 1.0457(4) 0.0289(12) Uani 1 1 d . . .
H42 H 0.2714 0.2777 1.1281 0.035 Uiso 1 1 calc R . .
N44 N 0.1333(5) 0.23511(12) 1.0041(3) 0.0251(9) Uani 1 1 d . . .
C45 C 0.0455(6) 0.23366(15) 0.8860(4) 0.0236(11) Uani 1 1 d . . .
H44 H -0.0120 0.2070 0.8514 0.028 Uiso 1 1 calc R . .
C46 C 0.0367(6) 0.27018(15) 0.8135(4) 0.0271(12) Uani 1 1 d . . .
H45 H -0.0258 0.2673 0.7311 0.033 Uiso 1 1 calc R . .
N41 N 0.1134(5) 0.30939(12) 0.8553(3) 0.0276(10) Uani 1 1 d . . .
H1A H 0.146(6) 0.3505(14) 0.716(4) 0.024(14) Uiso 1 1 d . . .
H1C H 0.066(7) 0.3644(16) 0.594(5) 0.042(16) Uiso 1 1 d . . .
H1B H 0.168(5) 0.3282(16) 0.620(4) 0.015(14) Uiso 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
Cl52 C5 Cl51 111.0(4) . . ?
Cl52 C5 H5A 109.4 . . ?
Cl51 C5 H5A 109.4 . . ?
Cl52 C5 H5B 109.4 . . ?
Cl51 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N1 B1 C31 105.3(4) . . ?
N1 B1 C21 109.2(4) . . ?
C31 B1 C21 108.3(3) . . ?
N1 B1 C11 105.8(4) . . ?
C31 B1 C11 113.9(4) . . ?
C21 B1 C11 114.0(4) . . ?
C16 C11 C12 112.9(4) . . ?
C16 C11 B1 127.8(4) . . ?
C12 C11 B1 119.2(4) . . ?
F12 C12 C13 115.6(4) . . ?
F12 C12 C11 119.4(4) . . ?
C13 C12 C11 125.1(4) . . ?
F13 C13 C12 121.4(4) . . ?
F13 C13 C14 119.5(4) . . ?
C12 C13 C14 119.1(4) . . ?
F14 C14 C15 121.1(4) . . ?
F14 C14 C13 120.0(4) . . ?
C15 C14 C13 118.9(4) . . ?
F15 C15 C14 119.7(4) . . ?
F15 C15 C16 120.5(4) . . ?
C14 C15 C16 119.8(4) . . ?
F16 C16 C11 120.6(4) . . ?
F16 C16 C15 115.2(4) . . ?
C11 C16 C15 124.3(4) . . ?
C26 C21 C22 113.2(4) . . ?
C26 C21 B1 127.4(4) . . ?
C22 C21 B1 119.4(4) . . ?
F22 C22 C23 116.7(4) . . ?
F22 C22 C21 118.9(4) . . ?
C23 C22 C21 124.3(4) . . ?
F23 C23 C22 120.6(4) . . ?
F23 C23 C24 119.8(4) . . ?
C22 C23 C24 119.6(4) . . ?
F24 C24 C23 120.8(4) . . ?
F24 C24 C25 119.6(4) . . ?
C23 C24 C25 119.5(4) . . ?
F25 C25 C24 120.6(4) . . ?
F25 C25 C26 120.7(4) . . ?
C24 C25 C26 118.6(4) . . ?
F26 C26 C25 115.1(4) . . ?
F26 C26 C21 120.2(4) . . ?
C25 C26 C21 124.7(4) . . ?
C36 C31 C32 113.1(4) . . ?
C36 C31 B1 126.8(4) . . ?
C32 C31 B1 120.1(4) . . ?
F32 C32 C33 116.0(4) . . ?
F32 C32 C31 119.4(4) . . ?
C33 C32 C31 124.6(4) . . ?
F33 C33 C34 121.2(4) . . ?
F33 C33 C32 119.8(4) . . ?
C34 C33 C32 119.0(4) . . ?
F34 C34 C33 120.6(4) . . ?
F34 C34 C35 120.0(4) . . ?
C33 C34 C35 119.4(4) . . ?
F35 C35 C34 119.5(4) . . ?
F35 C35 C36 120.8(4) . . ?
C34 C35 C36 119.6(4) . . ?
F36 C36 C35 114.6(4) . . ?
F36 C36 C31 121.0(4) . . ?
C35 C36 C31 124.4(4) . . ?
B1 N1 H1A 113(3) . . ?
B1 N1 H1C 118(3) . . ?
H1A N1 H1C 104(4) . . ?
B1 N1 H1B 116(3) . . ?
H1A N1 H1B 106(4) . . ?
H1C N1 H1B 99(4) . . ?
N41 C42 C43 120.8(4) . . ?
N41 C42 H41 119.6 . . ?
C43 C42 H41 119.6 . . ?
N44 C43 C42 123.8(4) . . ?
N44 C43 H42 118.1 . . ?
C42 C43 H42 118.1 . . ?
C45 N44 C43 114.8(4) . . ?
N44 C45 C46 122.0(4) . . ?
N44 C45 H44 119.0 . . ?
C46 C45 H44 119.0 . . ?
N41 C46 C45 122.8(4) . . ?
N41 C46 H45 118.6 . . ?
C45 C46 H45 118.6 . . ?
C46 N41 C42 115.7(4) . . ?
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
C5 Cl52 1.745(6) . ?
C5 Cl51 1.747(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
B1 N1 1.608(6) . ?
B1 C31 1.637(6) . ?
B1 C21 1.640(6) . ?
B1 C11 1.645(6) . ?
C11 C16 1.374(6) . ?
C11 C12 1.385(6) . ?
C12 F12 1.362(5) . ?
C12 C13 1.369(6) . ?
C13 F13 1.344(5) . ?
C13 C14 1.370(6) . ?
C14 F14 1.338(5) . ?
C14 C15 1.365(6) . ?
C15 F15 1.345(5) . ?
C15 C16 1.379(6) . ?
C16 F16 1.354(5) . ?
C21 C26 1.380(6) . ?
C21 C22 1.392(6) . ?
C22 F22 1.354(4) . ?
C22 C23 1.363(6) . ?
C23 F23 1.349(5) . ?
C23 C24 1.366(6) . ?
C24 F24 1.339(5) . ?
C24 C25 1.375(6) . ?
C25 F25 1.339(5) . ?
C25 C26 1.377(6) . ?
C26 F26 1.361(5) . ?
C31 C36 1.381(6) . ?
C31 C32 1.387(6) . ?
C32 F32 1.351(4) . ?
C32 C33 1.385(6) . ?
C33 F33 1.339(5) . ?
C33 C34 1.360(6) . ?
C34 F34 1.345(5) . ?
C34 C35 1.371(6) . ?
C35 F35 1.344(5) . ?
C35 C36 1.373(6) . ?
C36 F36 1.357(4) . ?
N1 H1A 0.89(5) . ?
N1 H1C 0.90(5) . ?
N1 H1B 0.82(5) . ?
C42 N41 1.341(6) . ?
C42 C43 1.360(6) . ?
C42 H41 0.9300 . ?
C43 N44 1.333(5) . ?
C43 H42 0.9300 . ?
N44 C45 1.327(5) . ?
C45 C46 1.368(6) . ?
C45 H44 0.9300 . ?
C46 N41 1.322(5) . ?
C46 H45 0.9300 . ?
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 N41 0.89(5) 2.14(5) 2.947(6) 151(4) .
N1 H1C F32 0.90(5) 2.31(5) 2.728(5) 108(4) .
N1 H1C F26 0.90(5) 2.25(5) 2.658(5) 107(4) .
N1 H1C F35 0.90(5) 2.23(5) 2.918(5) 133(4) 1_455
N1 H1B N44 0.82(5) 2.28(5) 3.092(6) 168(4) 2_554
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 -126.2(5) . . . . ?
C31 B1 C11 C16 118.7(5) . . . . ?
C21 B1 C11 C16 -6.3(6) . . . . ?
N1 B1 C11 C12 51.9(5) . . . . ?
C31 B1 C11 C12 -63.3(5) . . . . ?
C21 B1 C11 C12 171.8(4) . . . . ?
C16 C11 C12 F12 -178.4(4) . . . . ?
B1 C11 C12 F12 3.2(6) . . . . ?
C16 C11 C12 C13 0.7(7) . . . . ?
B1 C11 C12 C13 -177.6(4) . . . . ?
F12 C12 C13 F13 -2.2(6) . . . . ?
C11 C12 C13 F13 178.6(4) . . . . ?
F12 C12 C13 C14 179.0(4) . . . . ?
C11 C12 C13 C14 -0.2(7) . . . . ?
F13 C13 C14 F14 0.7(7) . . . . ?
C12 C13 C14 F14 179.5(4) . . . . ?
F13 C13 C14 C15 -179.3(4) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
F14 C14 C15 F15 0.7(7) . . . . ?
C13 C14 C15 F15 -179.3(4) . . . . ?
F14 C14 C15 C16 -179.4(4) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C12 C11 C16 F16 180.0(4) . . . . ?
B1 C11 C16 F16 -1.9(7) . . . . ?
C12 C11 C16 C15 -0.6(7) . . . . ?
B1 C11 C16 C15 177.5(4) . . . . ?
F15 C15 C16 F16 -0.6(6) . . . . ?
C14 C15 C16 F16 179.4(4) . . . . ?
F15 C15 C16 C11 179.9(4) . . . . ?
C14 C15 C16 C11 0.0(7) . . . . ?
N1 B1 C21 C26 12.4(6) . . . . ?
C31 B1 C21 C26 126.5(4) . . . . ?
C11 B1 C21 C26 -105.6(5) . . . . ?
N1 B1 C21 C22 -166.0(4) . . . . ?
C31 B1 C21 C22 -51.9(5) . . . . ?
C11 B1 C21 C22 76.0(5) . . . . ?
C26 C21 C22 F22 177.1(4) . . . . ?
B1 C21 C22 F22 -4.3(6) . . . . ?
C26 C21 C22 C23 -0.8(6) . . . . ?
B1 C21 C22 C23 177.9(4) . . . . ?
F22 C22 C23 F23 1.9(6) . . . . ?
C21 C22 C23 F23 179.8(4) . . . . ?
F22 C22 C23 C24 -176.6(4) . . . . ?
C21 C22 C23 C24 1.3(7) . . . . ?
F23 C23 C24 F24 1.0(6) . . . . ?
C22 C23 C24 F24 179.5(4) . . . . ?
F23 C23 C24 C25 -179.2(4) . . . . ?
C22 C23 C24 C25 -0.7(7) . . . . ?
F24 C24 C25 F25 -1.1(7) . . . . ?
C23 C24 C25 F25 179.1(4) . . . . ?
F24 C24 C25 C26 179.5(4) . . . . ?
C23 C24 C25 C26 -0.3(7) . . . . ?
F25 C25 C26 F26 1.8(6) . . . . ?
C24 C25 C26 F26 -178.9(4) . . . . ?
F25 C25 C26 C21 -178.5(4) . . . . ?
C24 C25 C26 C21 0.9(7) . . . . ?
C22 C21 C26 F26 179.4(4) . . . . ?
B1 C21 C26 F26 0.9(6) . . . . ?
C22 C21 C26 C25 -0.4(6) . . . . ?
B1 C21 C26 C25 -178.9(4) . . . . ?
N1 B1 C31 C36 -131.8(4) . . . . ?
C21 B1 C31 C36 111.5(4) . . . . ?
C11 B1 C31 C36 -16.4(6) . . . . ?
N1 B1 C31 C32 48.6(5) . . . . ?
C21 B1 C31 C32 -68.1(5) . . . . ?
C11 B1 C31 C32 164.0(4) . . . . ?
C36 C31 C32 F32 -179.4(3) . . . . ?
B1 C31 C32 F32 0.3(6) . . . . ?
C36 C31 C32 C33 1.1(6) . . . . ?
B1 C31 C32 C33 -179.3(4) . . . . ?
F32 C32 C33 F33 -0.5(6) . . . . ?
C31 C32 C33 F33 179.1(4) . . . . ?
F32 C32 C33 C34 -179.9(4) . . . . ?
C31 C32 C33 C34 -0.3(7) . . . . ?
F33 C33 C34 F34 0.7(6) . . . . ?
C32 C33 C34 F34 -179.8(4) . . . . ?
F33 C33 C34 C35 179.7(4) . . . . ?
C32 C33 C34 C35 -0.9(6) . . . . ?
F34 C34 C35 F35 0.3(6) . . . . ?
C33 C34 C35 F35 -178.6(4) . . . . ?
F34 C34 C35 C36 -179.8(4) . . . . ?
C33 C34 C35 C36 1.2(7) . . . . ?
F35 C35 C36 F36 0.3(6) . . . . ?
C34 C35 C36 F36 -179.5(4) . . . . ?
F35 C35 C36 C31 179.5(4) . . . . ?
C34 C35 C36 C31 -0.4(7) . . . . ?
C32 C31 C36 F36 178.4(3) . . . . ?
B1 C31 C36 F36 -1.2(6) . . . . ?
C32 C31 C36 C35 -0.7(6) . . . . ?
B1 C31 C36 C35 179.7(4) . . . . ?
N41 C42 C43 N44 -0.4(7) . . . . ?
C42 C43 N44 C45 -0.5(7) . . . . ?
C43 N44 C45 C46 1.0(6) . . . . ?
N44 C45 C46 N41 -0.5(7) . . . . ?
C45 C46 N41 C42 -0.5(7) . . . . ?
C43 C42 N41 C46 0.9(6) . . . . ?
