#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/67/4076770.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_4076770
loop_
_publ_author_name
'Blackwell, James M.'
'Piers, Warren E.'
'Parvez, Masood'
'McDonald, Robert'
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Solution and Solid-State Characteristics of Imine Adducts with
 Tris(pentafluorophenyl)borane
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1400
_journal_paper_doi               10.1021/om011086n
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         'C31 H11 B F15 N '
_chemical_formula_sum            'C31 H11 B F15 N'
_chemical_formula_weight         693.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             19100-11-18
_audit_creation_method           'by teXsan v1.7'
_audit_update_record
;
?
;
_cell_angle_alpha                101.71(2)
_cell_angle_beta                 104.60(2)
_cell_angle_gamma                86.36(2)
_cell_formula_units_Z            2
_cell_length_a                   9.983(2)
_cell_length_b                   17.673(4)
_cell_length_c                   8.184(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    170.2
_cell_measurement_theta_max      10.7
_cell_measurement_theta_min      9.2
_cell_volume                     1368.1(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      170.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.08793
_diffrn_orient_matrix_UB_12      -0.02972
_diffrn_orient_matrix_UB_13      -0.03402
_diffrn_orient_matrix_UB_21      0.05411
_diffrn_orient_matrix_UB_22      -0.04954
_diffrn_orient_matrix_UB_23      -0.01224
_diffrn_orient_matrix_UB_31      0.00755
_diffrn_orient_matrix_UB_32      -0.00144
_diffrn_orient_matrix_UB_33      0.12352
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04267
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5148
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        4.60
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       0.0000029(2)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   2.793
_refine_ls_goodness_of_fit_obs   2.793
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     434
_refine_ls_number_reflns         3157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_obs          0.0403
_refine_ls_shift/esd_max         0.0092
_refine_ls_shift/esd_mean        0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00002|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0409
_refine_ls_wR_factor_obs         0.0409
_reflns_number_observed          3157
_reflns_number_total             4843
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            om011086n.cif
_cod_data_source_block           James-12_(Compound_4-t)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C31 H11 B F15 N '
_cod_database_code               4076770
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_calc_flag
F(1) 0.9016(2) 0.3802(1) 0.4231(3) 0.0524(7) 1.000 Uani d
F(2) 0.9454(2) 0.4910(1) 0.2732(3) 0.0633(8) 1.000 Uani d
F(3) 0.7626(3) 0.5195(1) -0.0171(3) 0.0797(9) 1.000 Uani d
F(4) 0.5305(2) 0.4344(1) -0.1508(3) 0.0708(8) 1.000 Uani d
F(5) 0.4787(2) 0.3236(1) 0.0000(2) 0.0479(6) 1.000 Uani d
F(6) 0.4672(2) 0.4192(1) 0.3235(2) 0.0508(7) 1.000 Uani d
F(7) 0.2688(2) 0.4463(1) 0.4849(3) 0.0659(8) 1.000 Uani d
F(8) 0.2117(2) 0.3437(1) 0.6646(3) 0.0690(8) 1.000 Uani d
F(9) 0.3608(2) 0.2097(1) 0.6721(3) 0.0629(8) 1.000 Uani d
F(10) 0.5601(2) 0.1785(1) 0.5057(2) 0.0471(7) 1.000 Uani d
F(11) 0.3945(2) 0.1617(1) 0.1831(2) 0.0458(6) 1.000 Uani d
F(12) 0.3443(2) 0.0488(1) -0.0841(3) 0.0638(7) 1.000 Uani d
F(13) 0.5186(2) 0.0153(1) -0.2972(3) 0.0761(8) 1.000 Uani d
F(14) 0.7495(2) 0.1024(1) -0.2315(3) 0.0598(7) 1.000 Uani d
F(15) 0.8037(2) 0.2179(1) 0.0359(2) 0.0440(6) 1.000 Uani d
N(1) 0.7818(2) 0.2439(1) 0.4333(3) 0.0271(8) 1.000 Uani d
C(1) 0.8166(3) 0.2840(2) 0.5886(4) 0.030(1) 1.000 Uani d
C(2) 0.9291(3) 0.2754(2) 0.7361(4) 0.031(1) 1.000 Uani d
C(3) 0.9633(3) 0.3413(2) 0.8619(4) 0.038(1) 1.000 Uani d
C(4) 1.0683(4) 0.3403(2) 1.0093(4) 0.046(1) 1.000 Uani d
C(5) 1.1376(4) 0.2719(2) 1.0332(4) 0.049(1) 1.000 Uani d
C(6) 1.1032(4) 0.2055(2) 0.9114(5) 0.047(1) 1.000 Uani d
C(7) 1.0009(3) 0.2065(2) 0.7636(4) 0.038(1) 1.000 Uani d
C(8) 0.8708(3) 0.1796(2) 0.3837(4) 0.031(1) 1.000 Uani d
C(9) 0.9974(3) 0.1952(2) 0.3604(4) 0.044(1) 1.000 Uani d
C(10) 1.0841(4) 0.1340(2) 0.3165(5) 0.056(1) 1.000 Uani d
C(11) 1.0437(4) 0.0591(2) 0.2951(5) 0.065(1) 1.000 Uani d
C(12) 0.9160(4) 0.0439(2) 0.3177(5) 0.057(1) 1.000 Uani d
C(13) 0.8276(3) 0.1044(2) 0.3615(4) 0.040(1) 1.000 Uani d
C(14) 0.6882(3) 0.3430(2) 0.2181(4) 0.0298(9) 1.000 Uani d
C(15) 0.8032(3) 0.3899(2) 0.2802(4) 0.034(1) 1.000 Uani d
C(16) 0.8298(4) 0.4488(2) 0.2055(5) 0.041(1) 1.000 Uani d
C(17) 0.7386(4) 0.4634(2) 0.0597(5) 0.048(1) 1.000 Uani d
C(18) 0.6224(4) 0.4197(2) -0.0080(4) 0.043(1) 1.000 Uani d
C(19) 0.5995(3) 0.3618(2) 0.0710(4) 0.034(1) 1.000 Uani d
C(20) 0.5255(3) 0.2949(2) 0.4002(4) 0.0293(9) 1.000 Uani d
C(21) 0.4465(3) 0.3635(2) 0.4050(4) 0.036(1) 1.000 Uani d
C(22) 0.3407(3) 0.3794(2) 0.4888(4) 0.042(1) 1.000 Uani d
C(23) 0.3122(3) 0.3280(2) 0.5805(4) 0.045(1) 1.000 Uani d
C(24) 0.3876(3) 0.2610(2) 0.5841(4) 0.040(1) 1.000 Uani d
C(25) 0.4909(3) 0.2471(2) 0.4973(4) 0.035(1) 1.000 Uani d
C(26) 0.6058(3) 0.1971(2) 0.1316(4) 0.0272(9) 1.000 Uani d
C(27) 0.4901(3) 0.1501(2) 0.0878(4) 0.034(1) 1.000 Uani d
C(28) 0.4599(4) 0.0905(2) -0.0523(5) 0.042(1) 1.000 Uani d
C(29) 0.5467(4) 0.0740(2) -0.1608(4) 0.046(1) 1.000 Uani d
C(30) 0.6626(4) 0.1174(2) -0.1268(4) 0.041(1) 1.000 Uani d
C(31) 0.6885(3) 0.1769(2) 0.0143(4) 0.034(1) 1.000 Uani d
B(1) 0.6463(4) 0.2709(2) 0.2941(5) 0.029(1) 1.000 Uani d
H(1) 0.7573 0.3271 0.6101 0.036 1.000 Uiso c
H(2) 0.9138 0.3882 0.8467 0.045 1.000 Uiso c
H(3) 1.0920 0.3865 1.0931 0.054 1.000 Uiso c
H(4) 1.2093 0.2711 1.1341 0.057 1.000 Uiso c
H(5) 1.1508 0.1586 0.9302 0.056 1.000 Uiso c
H(6) 0.9790 0.1603 0.6799 0.046 1.000 Uiso c
H(7) 1.0252 0.2470 0.3741 0.052 1.000 Uiso c
H(8) 1.1721 0.1436 0.3009 0.067 1.000 Uiso c
H(9) 1.1033 0.0173 0.2649 0.078 1.000 Uiso c
H(10) 0.8884 -0.0082 0.3032 0.069 1.000 Uiso c
H(11) 0.7393 0.0945 0.3760 0.047 1.000 Uiso c
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 62 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 22 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
B 0 2 0.001 0.001
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F 0 30 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 2 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-3 -1 4
-2 -6 3
-2 -7 3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) N(1) C(8) 118.4(3) yes
C(1) N(1) B(1) 119.6(3) yes
C(8) N(1) B(1) 121.8(2) yes
N(1) C(1) C(2) 132.1(3) yes
N(1) C(1) H(1) 114.0 no
C(2) C(1) H(1) 113.9 no
C(1) C(2) C(3) 115.9(3) yes
C(1) C(2) C(7) 125.8(3) yes
C(3) C(2) C(7) 118.3(3) yes
C(2) C(3) C(4) 121.3(3) yes
C(2) C(3) H(2) 119.3 no
C(4) C(3) H(2) 119.3 no
C(3) C(4) C(5) 119.3(3) yes
C(3) C(4) H(3) 120.2 no
C(5) C(4) H(3) 120.5 no
C(4) C(5) C(6) 120.2(3) yes
C(4) C(5) H(4) 119.5 no
C(6) C(5) H(4) 120.3 no
C(5) C(6) C(7) 120.7(3) yes
C(5) C(6) H(5) 119.4 no
C(7) C(6) H(5) 119.9 no
C(2) C(7) C(6) 120.1(3) yes
C(2) C(7) H(6) 120.0 no
C(6) C(7) H(6) 119.9 no
N(1) C(8) C(9) 118.7(3) yes
N(1) C(8) C(13) 119.8(3) yes
C(9) C(8) C(13) 121.5(3) yes
C(8) C(9) C(10) 119.0(3) yes
C(8) C(9) H(7) 120.7 no
C(10) C(9) H(7) 120.4 no
C(9) C(10) C(11) 120.5(4) yes
C(9) C(10) H(8) 120.2 no
C(11) C(10) H(8) 119.4 no
C(10) C(11) C(12) 120.2(3) yes
C(10) C(11) H(9) 120.3 no
C(12) C(11) H(9) 119.4 no
C(11) C(12) C(13) 120.2(4) yes
C(11) C(12) H(10) 120.0 no
C(13) C(12) H(10) 119.9 no
C(8) C(13) C(12) 118.7(3) yes
C(8) C(13) H(11) 120.6 no
C(12) C(13) H(11) 120.8 no
C(15) C(14) C(19) 112.8(3) yes
C(15) C(14) B(1) 129.0(3) yes
C(19) C(14) B(1) 118.2(3) yes
F(1) C(15) C(14) 121.3(3) yes
F(1) C(15) C(16) 114.1(3) yes
C(14) C(15) C(16) 124.6(3) yes
F(2) C(16) C(15) 120.8(3) yes
F(2) C(16) C(17) 119.9(3) yes
C(15) C(16) C(17) 119.3(3) yes
F(3) C(17) C(16) 120.7(3) yes
F(3) C(17) C(18) 120.1(3) yes
C(16) C(17) C(18) 119.2(3) yes
F(4) C(18) C(17) 119.7(3) yes
F(4) C(18) C(19) 120.8(3) yes
C(17) C(18) C(19) 119.5(3) yes
F(5) C(19) C(14) 119.7(3) yes
F(5) C(19) C(18) 115.7(3) yes
C(14) C(19) C(18) 124.5(3) yes
C(21) C(20) C(25) 112.1(3) yes
C(21) C(20) B(1) 126.0(3) yes
C(25) C(20) B(1) 121.9(3) yes
F(6) C(21) C(20) 121.6(3) yes
F(6) C(21) C(22) 114.5(3) yes
C(20) C(21) C(22) 123.8(3) yes
F(7) C(22) C(21) 119.9(3) yes
F(7) C(22) C(23) 120.0(3) yes
C(21) C(22) C(23) 120.0(3) yes
F(8) C(23) C(22) 120.3(3) yes
F(8) C(23) C(24) 120.7(3) yes
C(22) C(23) C(24) 119.0(3) yes
F(9) C(24) C(23) 120.0(3) yes
F(9) C(24) C(25) 120.9(3) yes
C(23) C(24) C(25) 119.1(3) yes
F(10) C(25) C(20) 118.7(3) yes
F(10) C(25) C(24) 115.4(3) yes
C(20) C(25) C(24) 125.9(3) yes
C(27) C(26) C(31) 111.8(3) yes
C(27) C(26) B(1) 127.5(3) yes
C(31) C(26) B(1) 120.7(3) yes
F(11) C(27) C(26) 121.0(3) yes
F(11) C(27) C(28) 114.1(3) yes
C(26) C(27) C(28) 124.9(3) yes
F(12) C(28) C(27) 120.2(3) yes
F(12) C(28) C(29) 120.0(3) yes
C(27) C(28) C(29) 119.8(3) yes
F(13) C(29) C(28) 120.2(4) yes
F(13) C(29) C(30) 120.9(4) yes
C(28) C(29) C(30) 118.9(3) yes
F(14) C(30) C(29) 120.1(3) yes
F(14) C(30) C(31) 120.5(3) yes
C(29) C(30) C(31) 119.4(3) yes
F(15) C(31) C(26) 119.4(3) yes
F(15) C(31) C(30) 115.4(3) yes
C(26) C(31) C(30) 125.2(3) yes
N(1) B(1) C(14) 109.7(2) yes
N(1) B(1) C(20) 105.8(2) yes
N(1) B(1) C(26) 107.1(2) yes
C(14) B(1) C(20) 112.7(3) yes
C(14) B(1) C(26) 107.4(3) yes
C(20) B(1) C(26) 114.0(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
F(1) C(15) 1.358(3) yes
F(2) C(16) 1.347(4) yes
F(3) C(17) 1.340(4) yes
F(4) C(18) 1.351(4) yes
F(5) C(19) 1.355(3) yes
F(6) C(21) 1.348(4) yes
F(7) C(22) 1.345(4) yes
F(8) C(23) 1.339(4) yes
F(9) C(24) 1.343(4) yes
F(10) C(25) 1.363(4) yes
F(11) C(27) 1.359(3) yes
F(12) C(28) 1.349(4) yes
F(13) C(29) 1.345(4) yes
F(14) C(30) 1.345(4) yes
F(15) C(31) 1.353(3) yes
N(1) C(1) 1.296(4) yes
N(1) C(8) 1.454(4) yes
N(1) B(1) 1.649(4) yes
C(1) C(2) 1.453(4) yes
C(1) H(1) 0.95 no
C(2) C(3) 1.386(4) yes
C(2) C(7) 1.403(4) yes
C(3) C(4) 1.387(4) yes
C(3) H(2) 0.95 no
C(4) C(5) 1.378(5) yes
C(4) H(3) 0.95 no
C(5) C(6) 1.376(5) yes
C(5) H(4) 0.95 no
C(6) C(7) 1.375(4) yes
C(6) H(5) 0.95 no
C(7) H(6) 0.95 no
C(8) C(9) 1.377(4) yes
C(8) C(13) 1.386(4) yes
C(9) C(10) 1.389(5) yes
C(9) H(7) 0.95 no
C(10) C(11) 1.372(5) yes
C(10) H(8) 0.95 no
C(11) C(12) 1.384(5) yes
C(11) H(9) 0.95 no
C(12) C(13) 1.391(5) yes
C(12) H(10) 0.95 no
C(13) H(11) 0.95 no
C(14) C(15) 1.385(4) yes
C(14) C(19) 1.390(4) yes
C(14) B(1) 1.645(5) yes
C(15) C(16) 1.380(4) yes
C(16) C(17) 1.367(5) yes
C(17) C(18) 1.366(5) yes
C(18) C(19) 1.376(4) yes
C(20) C(21) 1.403(4) yes
C(20) C(25) 1.384(4) yes
C(20) B(1) 1.643(5) yes
C(21) C(22) 1.384(4) yes
C(22) C(23) 1.373(5) yes
C(23) C(24) 1.365(5) yes
C(24) C(25) 1.376(4) yes
C(26) C(27) 1.395(4) yes
C(26) C(31) 1.398(4) yes
C(26) B(1) 1.650(5) yes
C(27) C(28) 1.375(4) yes
C(28) C(29) 1.370(5) yes
C(29) C(30) 1.367(5) yes
C(30) C(31) 1.378(4) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
F(1) F(2) 3.150(3) 2_766 no
F(1) F(8) 3.329(3) 1_655 no
F(1) F(7) 3.451(3) 2_666 no
F(2) F(8) 3.235(3) 2_666 no
F(2) F(7) 3.265(3) 2_666 no
F(2) F(7) 3.385(3) 1_655 no
F(2) C(4) 3.442(4) 1_554 no
F(2) F(2) 3.548(4) 2_766 no
F(3) C(4) 3.066(4) 2_766 no
F(3) F(6) 3.257(3) 2_665 no
F(3) F(8) 3.332(3) 2_666 no
F(3) F(4) 3.520(4) 2_665 no
F(3) F(5) 3.560(3) 2_665 no
F(4) C(22) 3.080(4) 1_554 no
F(4) C(23) 3.090(4) 1_554 no
F(4) C(18) 3.131(4) 2_665 no
F(4) F(4) 3.178(5) 2_665 no
F(4) F(6) 3.194(3) 2_665 no
F(4) C(17) 3.299(5) 2_665 no
F(4) F(7) 3.467(3) 1_554 no
F(4) F(8) 3.496(3) 1_554 no
F(4) C(21) 3.498(4) 1_554 no
F(4) C(24) 3.526(4) 1_554 no
F(5) F(9) 3.026(3) 1_554 no
F(5) C(24) 3.268(4) 1_554 no
F(5) F(8) 3.370(3) 1_554 no
F(5) C(23) 3.431(4) 1_554 no
F(6) F(7) 3.502(3) 2_666 no
F(6) F(6) 3.588(4) 2_666 no
F(7) C(16) 3.154(4) 2_666 no
F(7) C(15) 3.282(4) 2_666 no
F(8) C(3) 3.289(4) 1_455 no
F(8) C(2) 3.363(4) 1_455 no
F(8) C(4) 3.483(4) 1_455 no
F(9) C(29) 3.248(4) 1_556 no
F(9) C(28) 3.323(4) 1_556 no
F(9) C(30) 3.523(4) 1_556 no
F(9) C(10) 3.567(5) 1_455 no
F(10) F(14) 2.968(3) 1_556 no
F(10) C(30) 3.299(4) 1_556 no
F(10) F(13) 3.544(3) 2_655 no
F(11) C(5) 3.259(4) 1_454 no
F(11) C(6) 3.339(4) 1_454 no
F(11) F(13) 3.442(3) 2_655 no
F(12) C(12) 3.140(4) 2_655 no
F(12) C(29) 3.206(4) 2_655 no
F(12) C(28) 3.246(4) 2_655 no
F(12) C(13) 3.400(4) 2_655 no
F(12) F(13) 3.461(3) 2_655 no
F(12) C(6) 3.551(4) 1_454 no
F(12) F(12) 3.559(4) 2_655 no
F(13) F(13) 3.182(4) 2_654 no
F(14) C(7) 3.217(4) 1_554 no
F(14) C(11) 3.446(4) 2_755 no
F(15) C(7) 3.296(4) 1_554 no
F(15) C(2) 3.367(3) 1_554 no
F(15) C(6) 3.375(4) 1_554 no
F(15) C(3) 3.488(4) 1_554 no
F(15) C(5) 3.532(4) 1_554 no
F(15) C(4) 3.593(4) 1_554 no
C(3) C(17) 3.480(5) 1_556 no
C(3) C(16) 3.563(5) 1_556 no
C(4) C(16) 3.467(5) 1_556 no
C(28) C(28) 3.471(7) 2_655 no
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_publ_flag
F(1) C(15) C(14) C(19) -180.0(3) no
F(1) C(15) C(14) B(1) -0.1(5) no
F(1) C(15) C(16) F(2) 0.3(4) no
F(1) C(15) C(16) C(17) 179.3(3) no
F(2) C(16) C(15) C(14) -179.1(3) no
F(2) C(16) C(17) F(3) 0.0(5) no
F(2) C(16) C(17) C(18) 179.6(3) no
F(3) C(17) C(16) C(15) -179.1(3) no
F(3) C(17) C(18) F(4) -1.3(5) no
F(3) C(17) C(18) C(19) 179.3(3) no
F(4) C(18) C(17) C(16) 179.1(3) no
F(4) C(18) C(19) F(5) -2.3(5) no
F(4) C(18) C(19) C(14) -179.9(3) no
F(5) C(19) C(14) C(15) -176.6(3) no
F(5) C(19) C(14) B(1) 3.5(4) no
F(5) C(19) C(18) C(17) 177.1(3) no
F(6) C(21) C(20) C(25) 177.8(3) no
F(6) C(21) C(20) B(1) -2.3(5) no
F(6) C(21) C(22) F(7) -0.3(5) no
F(6) C(21) C(22) C(23) -178.2(3) no
F(7) C(22) C(21) C(20) -179.1(3) no
F(7) C(22) C(23) F(8) 0.8(5) no
F(7) C(22) C(23) C(24) -179.3(3) no
F(8) C(23) C(22) C(21) 178.7(3) no
F(8) C(23) C(24) F(9) 0.3(5) no
F(8) C(23) C(24) C(25) -179.4(3) no
F(9) C(24) C(23) C(22) -179.6(3) no
F(9) C(24) C(25) F(10) 1.0(5) no
F(9) C(24) C(25) C(20) 178.6(3) no
F(10) C(25) C(20) C(21) -179.5(3) no
F(10) C(25) C(20) B(1) 0.6(4) no
F(10) C(25) C(24) C(23) -179.3(3) no
F(11) C(27) C(26) C(31) -178.2(3) no
F(11) C(27) C(26) B(1) -0.5(5) no
F(11) C(27) C(28) F(12) -0.7(4) no
F(11) C(27) C(28) C(29) 178.6(3) no
F(12) C(28) C(27) C(26) -179.4(3) no
F(12) C(28) C(29) F(13) -1.3(5) no
F(12) C(28) C(29) C(30) 179.4(3) no
F(13) C(29) C(28) C(27) 179.4(3) no
F(13) C(29) C(30) F(14) 0.8(5) no
F(13) C(29) C(30) C(31) -179.8(3) no
F(14) C(30) C(29) C(28) -179.9(3) no
F(14) C(30) C(31) F(15) 0.8(5) no
F(14) C(30) C(31) C(26) -179.6(3) no
F(15) C(31) C(26) C(27) 178.6(3) no
F(15) C(31) C(26) B(1) 0.7(4) no
F(15) C(31) C(30) C(29) -178.5(3) no
N(1) C(1) C(2) C(3) 159.0(3) no
N(1) C(1) C(2) C(7) -23.4(6) no
N(1) C(8) C(9) C(10) 178.7(3) no
N(1) C(8) C(13) C(12) -178.6(3) no
N(1) B(1) C(14) C(15) -14.9(4) no
N(1) B(1) C(14) C(19) 165.0(3) no
N(1) B(1) C(20) C(21) 130.4(3) no
N(1) B(1) C(20) C(25) -49.7(4) no
N(1) B(1) C(26) C(27) 109.8(3) no
N(1) B(1) C(26) C(31) -72.7(3) no
C(1) N(1) C(8) C(9) -71.8(4) no
C(1) N(1) C(8) C(13) 108.0(3) no
C(1) N(1) B(1) C(14) 78.7(3) no
C(1) N(1) B(1) C(20) -43.0(4) no
C(1) N(1) B(1) C(26) -165.0(3) no
C(1) C(2) C(3) C(4) 179.6(3) no
C(1) C(2) C(7) C(6) -178.2(3) no
C(2) C(1) N(1) C(8) -3.9(5) no
C(2) C(1) N(1) B(1) -179.2(3) no
C(2) C(3) C(4) C(5) -1.6(5) no
C(2) C(7) C(6) C(5) -0.7(5) no
C(3) C(2) C(7) C(6) -0.6(5) no
C(3) C(4) C(5) C(6) 0.3(6) no
C(4) C(3) C(2) C(7) 1.8(5) no
C(4) C(5) C(6) C(7) 0.9(6) no
C(8) N(1) B(1) C(14) -96.4(3) no
C(8) N(1) B(1) C(20) 141.9(3) no
C(8) N(1) B(1) C(26) 19.9(4) no
C(8) C(9) C(10) C(11) 0.6(6) no
C(8) C(13) C(12) C(11) -0.8(5) no
C(9) C(8) N(1) B(1) 103.4(3) no
C(9) C(8) C(13) C(12) 1.2(5) no
C(9) C(10) C(11) C(12) -0.2(6) no
C(10) C(9) C(8) C(13) -1.1(5) no
C(10) C(11) C(12) C(13) 0.3(6) no
C(13) C(8) N(1) B(1) -76.9(4) no
C(14) C(15) C(16) C(17) -0.1(5) no
C(14) C(19) C(18) C(17) -0.5(5) no
C(14) B(1) C(20) C(21) 10.5(4) no
C(14) B(1) C(20) C(25) -169.5(3) no
C(14) B(1) C(26) C(27) -132.4(3) no
C(14) B(1) C(26) C(31) 45.1(4) no
C(15) C(14) C(19) C(18) 0.9(5) no
C(15) C(14) B(1) C(20) 102.6(4) no
C(15) C(14) B(1) C(26) -131.0(3) no
C(15) C(16) C(17) C(18) 0.5(5) no
C(16) C(15) C(14) C(19) -0.6(5) no
C(16) C(15) C(14) B(1) 179.3(3) no
C(16) C(17) C(18) C(19) -0.3(6) no
C(18) C(19) C(14) B(1) -179.0(3) no
C(19) C(14) B(1) C(20) -77.5(3) no
C(19) C(14) B(1) C(26) 48.9(4) no
C(20) C(21) C(22) C(23) 3.0(5) no
C(20) C(25) C(24) C(23) -1.6(5) no
C(20) B(1) C(26) C(27) -6.8(5) no
C(20) B(1) C(26) C(31) 170.7(3) no
C(21) C(20) C(25) C(24) 2.9(5) no
C(21) C(20) B(1) C(26) -112.3(3) no
C(21) C(22) C(23) C(24) -1.4(5) no
C(22) C(21) C(20) C(25) -3.6(5) no
C(22) C(21) C(20) B(1) 176.4(3) no
C(22) C(23) C(24) C(25) 0.7(5) no
C(24) C(25) C(20) B(1) -177.0(3) no
C(25) C(20) B(1) C(26) 67.7(4) no
C(26) C(27) C(28) C(29) -0.1(5) no
C(26) C(31) C(30) C(29) 1.1(5) no
C(27) C(26) C(31) C(30) -1.0(5) no
C(27) C(28) C(29) C(30) 0.1(5) no
C(28) C(27) C(26) C(31) 0.5(5) no
C(28) C(27) C(26) B(1) 178.2(3) no
C(28) C(29) C(30) C(31) -0.6(5) no
C(30) C(31) C(26) B(1) -178.9(3) no
