#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:24:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179749 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/45/7004523.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_7004523
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         '2(C18 H3 B F15 N1),C10 H8 N2'
_chemical_formula_structural     (C6F5)3BNH3.C10H8N2
_chemical_formula_sum            'C46 H14 B2 F30 N4'
_chemical_formula_weight         1214.23
_chemical_name_common            AnnaF7
_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
_cell_angle_alpha                96.404(5)
_cell_angle_beta                 111.114(19)
_cell_angle_gamma                115.928(10)
_cell_formula_units_Z            1
_cell_length_a                   10.5017(18)
_cell_length_b                   11.412(5)
_cell_length_c                   11.547(3)
_cell_measurement_temperature    140(1)
_cell_volume                     1099.7(6)
_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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15562
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.757
_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    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0426
_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)+(0.0365P)²+0.2399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                3689
_reflns_number_total             5007
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b808208a.txt
_cod_data_source_block           10a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004523
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
B1 B 0.5007(2) 0.7321(2) 0.75113(19) 0.0216(4) Uani 1 1 d . . .
N1 N 0.56591(19) 0.62921(17) 0.74325(16) 0.0237(3) Uani 1 1 d . . .
F12 F 0.14752(11) 0.64454(12) 0.60910(10) 0.0333(3) Uani 1 1 d . . .
F13 F -0.06697(12) 0.50999(13) 0.68179(12) 0.0424(3) Uani 1 1 d . . .
F14 F 0.00592(14) 0.42702(13) 0.89561(12) 0.0432(3) Uani 1 1 d . . .
F15 F 0.31214(14) 0.49942(13) 1.04462(10) 0.0372(3) Uani 1 1 d . . .
F16 F 0.53763(12) 0.64544(12) 0.97830(10) 0.0318(3) Uani 1 1 d . . .
F22 F 0.54562(12) 0.89880(12) 1.00297(10) 0.0333(3) Uani 1 1 d . . .
F23 F 0.79958(14) 1.13930(12) 1.15989(11) 0.0417(3) Uani 1 1 d . . .
F24 F 1.04917(13) 1.25999(12) 1.10678(12) 0.0455(3) Uani 1 1 d . . .
F25 F 1.03967(13) 1.13010(13) 0.89087(12) 0.0413(3) Uani 1 1 d . . .
F26 F 0.78897(12) 0.88425(12) 0.73391(10) 0.0322(3) Uani 1 1 d . . .
F32 F 0.40306(12) 0.92734(11) 0.70633(10) 0.0305(3) Uani 1 1 d . . .
F33 F 0.29564(13) 0.97954(12) 0.48333(12) 0.0377(3) Uani 1 1 d . . .
F34 F 0.27329(14) 0.84307(13) 0.26433(11) 0.0430(3) Uani 1 1 d . . .
F35 F 0.35145(14) 0.64634(13) 0.27118(10) 0.0404(3) Uani 1 1 d . . .
F36 F 0.45265(13) 0.58895(12) 0.48853(10) 0.0328(3) Uani 1 1 d . . .
C11 C 0.3571(2) 0.65353(18) 0.78995(16) 0.0219(4) Uani 1 1 d . . .
C12 C 0.1992(2) 0.61327(19) 0.71956(17) 0.0252(4) Uani 1 1 d . . .
C13 C 0.0827(2) 0.5408(2) 0.75424(18) 0.0291(4) Uani 1 1 d . . .
C14 C 0.1191(2) 0.5006(2) 0.86284(18) 0.0300(4) Uani 1 1 d . . .
C15 C 0.2738(2) 0.5373(2) 0.93698(17) 0.0279(4) Uani 1 1 d . . .
C16 C 0.3862(2) 0.61111(19) 0.89993(17) 0.0254(4) Uani 1 1 d . . .
C21 C 0.65321(19) 0.87886(18) 0.85932(16) 0.0224(4) Uani 1 1 d . . .
C22 C 0.6644(2) 0.9503(2) 0.96968(18) 0.0264(4) Uani 1 1 d . . .
C23 C 0.7951(2) 1.0763(2) 1.05250(18) 0.0294(4) Uani 1 1 d . . .
C24 C 0.9214(2) 1.1375(2) 1.02671(19) 0.0322(5) Uani 1 1 d . . .
C25 C 0.9170(2) 1.0714(2) 0.91824(19) 0.0301(4) Uani 1 1 d . . .
C26 C 0.7857(2) 0.9448(2) 0.83891(17) 0.0253(4) Uani 1 1 d . . .
C31 C 0.43902(18) 0.75903(18) 0.61083(16) 0.0204(4) Uani 1 1 d . . .
C32 C 0.39585(19) 0.85743(19) 0.60070(17) 0.0227(4) Uani 1 1 d . . .
C33 C 0.3383(2) 0.88493(19) 0.48672(18) 0.0257(4) Uani 1 1 d . . .
C34 C 0.3259(2) 0.8156(2) 0.37582(17) 0.0285(4) Uani 1 1 d . . .
C35 C 0.3672(2) 0.7182(2) 0.37944(17) 0.0275(4) Uani 1 1 d . . .
C36 C 0.42099(19) 0.69148(18) 0.49535(17) 0.0230(4) Uani 1 1 d . . .
H1A H 0.632(3) 0.648(2) 0.703(2) 0.041(6) Uiso 1 1 d . . .
H1B H 0.623(3) 0.630(2) 0.823(2) 0.040(6) Uiso 1 1 d . . .
H1C H 0.484(3) 0.538(2) 0.701(2) 0.036(6) Uiso 1 1 d . . .
N41 N 0.29731(19) 0.35310(17) 0.63085(16) 0.0336(4) Uani 1 1 d . . .
C42 C 0.1727(3) 0.3010(3) 0.5165(3) 0.0672(9) Uani 1 1 d . . .
H42 H 0.1638 0.3599 0.4687 0.081 Uiso 1 1 calc R . .
C43 C 0.0545(3) 0.1653(3) 0.4626(3) 0.0660(9) Uani 1 1 d . . .
H43 H -0.0310 0.1351 0.3808 0.079 Uiso 1 1 calc R . .
C44 C 0.0611(2) 0.07391(19) 0.52794(17) 0.0255(4) Uani 1 1 d . . .
C45 C 0.1910(3) 0.1278(2) 0.6475(2) 0.0482(6) Uani 1 1 d . . .
H45 H 0.2033 0.0712 0.6971 0.058 Uiso 1 1 calc R . .
C46 C 0.3031(3) 0.2651(2) 0.6941(2) 0.0489(6) Uani 1 1 d . . .
H46 H 0.3895 0.2985 0.7763 0.059 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'
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
N1 B1 C31 110.35(15) . . ?
N1 B1 C11 104.02(15) . . ?
C31 B1 C11 112.66(14) . . ?
N1 B1 C21 106.31(14) . . ?
C31 B1 C21 107.45(15) . . ?
C11 B1 C21 115.78(15) . . ?
B1 N1 H1A 115.2(14) . . ?
B1 N1 H1B 111.3(15) . . ?
H1A N1 H1B 105.7(18) . . ?
B1 N1 H1C 112.4(13) . . ?
H1A N1 H1C 107.3(19) . . ?
H1B N1 H1C 104.2(19) . . ?
C12 C11 C16 112.61(16) . . ?
C12 C11 B1 127.21(15) . . ?
C16 C11 B1 120.02(15) . . ?
F12 C12 C13 114.38(15) . . ?
F12 C12 C11 121.37(16) . . ?
C13 C12 C11 124.24(16) . . ?
F13 C13 C14 119.94(17) . . ?
F13 C13 C12 119.96(16) . . ?
C14 C13 C12 120.10(17) . . ?
F14 C14 C13 120.60(17) . . ?
F14 C14 C15 120.89(17) . . ?
C13 C14 C15 118.51(17) . . ?
F15 C15 C16 121.24(17) . . ?
F15 C15 C14 119.37(17) . . ?
C16 C15 C14 119.38(16) . . ?
F16 C16 C15 116.49(15) . . ?
F16 C16 C11 118.38(16) . . ?
C15 C16 C11 125.12(16) . . ?
C22 C21 C26 114.00(17) . . ?
C22 C21 B1 126.99(16) . . ?
C26 C21 B1 118.96(16) . . ?
F22 C22 C21 120.82(17) . . ?
F22 C22 C23 116.10(17) . . ?
C21 C22 C23 123.07(18) . . ?
F23 C23 C24 119.50(18) . . ?
F23 C23 C22 120.01(18) . . ?
C24 C23 C22 120.49(19) . . ?
F24 C24 C25 119.95(19) . . ?
F24 C24 C23 120.94(19) . . ?
C25 C24 C23 119.10(18) . . ?
F25 C25 C24 120.02(18) . . ?
F25 C25 C26 121.14(19) . . ?
C24 C25 C26 118.84(18) . . ?
F26 C26 C25 116.07(16) . . ?
F26 C26 C21 119.44(16) . . ?
C25 C26 C21 124.48(18) . . ?
C36 C31 C32 113.43(16) . . ?
C36 C31 B1 126.80(16) . . ?
C32 C31 B1 119.76(16) . . ?
F32 C32 C33 116.67(16) . . ?
F32 C32 C31 119.04(15) . . ?
C33 C32 C31 124.23(17) . . ?
F33 C33 C34 119.60(16) . . ?
F33 C33 C32 121.09(17) . . ?
C34 C33 C32 119.30(17) . . ?
F34 C34 C35 120.49(18) . . ?
F34 C34 C33 120.19(18) . . ?
C35 C34 C33 119.32(16) . . ?
F35 C35 C34 120.24(16) . . ?
F35 C35 C36 120.24(18) . . ?
C34 C35 C36 119.49(18) . . ?
F36 C36 C31 120.34(15) . . ?
F36 C36 C35 115.44(16) . . ?
C31 C36 C35 124.20(18) . . ?
C42 N41 C46 115.20(19) . . ?
N41 C42 C43 124.1(2) . . ?
N41 C42 H42 117.9 . . ?
C43 C42 H42 117.9 . . ?
C44 C43 C42 120.6(2) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 115.46(19) . . ?
C43 C44 C44 122.5(2) . 2_556 ?
C45 C44 C44 122.0(2) . 2_556 ?
C44 C45 C46 120.0(2) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
N41 C46 C45 124.6(2) . . ?
N41 C46 H46 117.7 . . ?
C45 C46 H46 117.7 . . ?
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
B1 N1 1.606(3) . ?
B1 C31 1.633(2) . ?
B1 C11 1.635(3) . ?
B1 C21 1.636(3) . ?
N1 H1A 0.93(2) . ?
N1 H1B 0.90(2) . ?
N1 H1C 0.93(2) . ?
F12 C12 1.349(2) . ?
F13 C13 1.341(2) . ?
F14 C14 1.335(2) . ?
F15 C15 1.344(2) . ?
F16 C16 1.357(2) . ?
F22 C22 1.343(2) . ?
F23 C23 1.336(2) . ?
F24 C24 1.337(2) . ?
F25 C25 1.340(2) . ?
F26 C26 1.346(2) . ?
F32 C32 1.339(2) . ?
F33 C33 1.337(2) . ?
F34 C34 1.338(2) . ?
F35 C35 1.329(2) . ?
F36 C36 1.351(2) . ?
C11 C12 1.379(2) . ?
C11 C16 1.388(2) . ?
C12 C13 1.372(3) . ?
C13 C14 1.366(3) . ?
C14 C15 1.368(3) . ?
C15 C16 1.364(3) . ?
C21 C22 1.371(3) . ?
C21 C26 1.385(3) . ?
C22 C23 1.374(3) . ?
C23 C24 1.362(3) . ?
C24 C25 1.362(3) . ?
C25 C26 1.371(3) . ?
C31 C36 1.367(2) . ?
C31 C32 1.384(2) . ?
C32 C33 1.372(2) . ?
C33 C34 1.359(3) . ?
C34 C35 1.358(3) . ?
C35 C36 1.379(2) . ?
N41 C42 1.307(3) . ?
N41 C46 1.316(3) . ?
C42 C43 1.369(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.364(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.366(3) . ?
C44 C44 1.475(4) 2_556 ?
C45 C46 1.368(3) . ?
C45 H45 0.9300 . ?
C46 H46 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 F26 0.93(2) 2.36(2) 2.874(2) 114.1(17) .
N1 H1B F16 0.90(2) 2.29(2) 2.830(2) 118.5(17) .
N1 H1B F15 0.90(2) 2.37(2) 3.159(2) 147(2) 2_667
N1 H1C N41 0.93(2) 1.95(2) 2.872(3) 170.0(19) .
N1 H1A F36 0.93(2) 2.30(2) 2.642(2) 100.9(15) .
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 C12 -120.80(19) . . . . ?
C31 B1 C11 C12 -1.3(3) . . . . ?
C21 B1 C11 C12 123.0(2) . . . . ?
N1 B1 C11 C16 54.3(2) . . . . ?
C31 B1 C11 C16 173.87(16) . . . . ?
C21 B1 C11 C16 -61.9(2) . . . . ?
C16 C11 C12 F12 -179.79(16) . . . . ?
B1 C11 C12 F12 -4.3(3) . . . . ?
C16 C11 C12 C13 0.8(3) . . . . ?
B1 C11 C12 C13 176.28(18) . . . . ?
F12 C12 C13 F13 -1.6(3) . . . . ?
C11 C12 C13 F13 177.87(18) . . . . ?
F12 C12 C13 C14 178.74(17) . . . . ?
C11 C12 C13 C14 -1.8(3) . . . . ?
F13 C13 C14 F14 2.0(3) . . . . ?
C12 C13 C14 F14 -178.29(18) . . . . ?
F13 C13 C14 C15 -177.99(18) . . . . ?
C12 C13 C14 C15 1.7(3) . . . . ?
F14 C14 C15 F15 -0.4(3) . . . . ?
C13 C14 C15 F15 179.56(17) . . . . ?
F14 C14 C15 C16 179.27(18) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
F15 C15 C16 F16 -0.9(3) . . . . ?
C14 C15 C16 F16 179.38(18) . . . . ?
F15 C15 C16 C11 179.44(17) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
C12 C11 C16 F16 -179.40(16) . . . . ?
B1 C11 C16 F16 4.8(3) . . . . ?
C12 C11 C16 C15 0.2(3) . . . . ?
B1 C11 C16 C15 -175.60(18) . . . . ?
N1 B1 C21 C22 -123.84(18) . . . . ?
C31 B1 C21 C22 118.01(19) . . . . ?
C11 B1 C21 C22 -8.9(3) . . . . ?
N1 B1 C21 C26 59.0(2) . . . . ?
C31 B1 C21 C26 -59.2(2) . . . . ?
C11 B1 C21 C26 173.92(15) . . . . ?
C26 C21 C22 F22 -179.43(15) . . . . ?
B1 C21 C22 F22 3.3(3) . . . . ?
C26 C21 C22 C23 0.2(3) . . . . ?
B1 C21 C22 C23 -177.09(17) . . . . ?
F22 C22 C23 F23 0.9(3) . . . . ?
C21 C22 C23 F23 -178.71(16) . . . . ?
F22 C22 C23 C24 -179.64(16) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
F23 C23 C24 F24 -0.5(3) . . . . ?
C22 C23 C24 F24 -179.92(16) . . . . ?
F23 C23 C24 C25 178.86(16) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
F24 C24 C25 F25 -0.9(3) . . . . ?
C23 C24 C25 F25 179.72(16) . . . . ?
F24 C24 C25 C26 178.87(16) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
F25 C25 C26 F26 0.3(3) . . . . ?
C24 C25 C26 F26 -179.45(16) . . . . ?
F25 C25 C26 C21 -178.70(16) . . . . ?
C24 C25 C26 C21 1.5(3) . . . . ?
C22 C21 C26 F26 179.66(15) . . . . ?
B1 C21 C26 F26 -2.8(2) . . . . ?
C22 C21 C26 C25 -1.3(3) . . . . ?
B1 C21 C26 C25 176.20(16) . . . . ?
N1 B1 C31 C36 9.0(2) . . . . ?
C11 B1 C31 C36 -106.8(2) . . . . ?
C21 B1 C31 C36 124.54(18) . . . . ?
N1 B1 C31 C32 -172.26(15) . . . . ?
C11 B1 C31 C32 72.0(2) . . . . ?
C21 B1 C31 C32 -56.8(2) . . . . ?
C36 C31 C32 F32 177.75(15) . . . . ?
B1 C31 C32 F32 -1.1(2) . . . . ?
C36 C31 C32 C33 0.9(2) . . . . ?
B1 C31 C32 C33 -178.01(16) . . . . ?
F32 C32 C33 F33 1.6(2) . . . . ?
C31 C32 C33 F33 178.57(16) . . . . ?
F32 C32 C33 C34 -178.99(16) . . . . ?
C31 C32 C33 C34 -2.0(3) . . . . ?
F33 C33 C34 F34 0.9(3) . . . . ?
C32 C33 C34 F34 -178.54(16) . . . . ?
F33 C33 C34 C35 -179.06(16) . . . . ?
C32 C33 C34 C35 1.5(3) . . . . ?
F34 C34 C35 F35 -2.0(3) . . . . ?
C33 C34 C35 F35 177.97(16) . . . . ?
F34 C34 C35 C36 -179.94(16) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C32 C31 C36 F36 -177.54(15) . . . . ?
B1 C31 C36 F36 1.2(3) . . . . ?
C32 C31 C36 C35 0.8(3) . . . . ?
B1 C31 C36 C35 179.55(17) . . . . ?
F35 C35 C36 F36 -0.8(2) . . . . ?
C34 C35 C36 F36 177.18(16) . . . . ?
F35 C35 C36 C31 -179.19(16) . . . . ?
C34 C35 C36 C31 -1.2(3) . . . . ?
C46 N41 C42 C43 -0.3(5) . . . . ?
N41 C42 C43 C44 -0.1(5) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
C42 C43 C44 C44 -178.2(3) . . . 2_556 ?
C43 C44 C45 C46 0.3(4) . . . . ?
C44 C44 C45 C46 178.6(2) 2_556 . . . ?
C42 N41 C46 C45 0.7(4) . . . . ?
C44 C45 C46 N41 -0.7(4) . . . . ?
