##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2012-06-27
_journal_date_accepted     2012-07-02
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      8
_journal_page_first     m1048
_journal_page_last     m1048
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536812030085
_journal_coeditor_code     CV5318
_publ_contact_author_name     'Tore Lejon'
_publ_contact_author_address
;
Department of Chemistry, Faculty of Science and Technology, University of
Tromsø, N-9037 Tromsø, Norway
;
_publ_contact_author_email     'tore.lejon@uit.no'
_publ_contact_author_fax     '+47-77-64-47-65'
_publ_contact_author_phone     '+47-77-64-40-01'
_publ_section_title
;
Potassium [(1S)-1-azido-2-phenylethyl]trifluoridoborate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Tore Lejon' .
;
Department of Chemistry, Faculty of Science and Technology,
University of Tromsø, N-9037 Tromsø, Norway
;
    'Alexey S. Gorovoy' .
;
Department of Chemistry, Faculty of Science and Technology,
University of Tromsø, N-9037 Tromsø, Norway
;
    'Victor N. Khrustalev' .
;
X-Ray Structural Centre,
A.N. Nesmeyanov Institute of Organoelement Compounds,
Russian Academy of Sciences,
28 Vavilov Street, B-334, Moscow 119991, Russian Federation
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Potassium [(1S)-1-azido-2-phenylethyl]trifluoridoborate
;
_chemical_name_common     ?
_chemical_formula_moiety     'K +, C8 H8 B F3 N3 -'
_chemical_formula_sum     'C8 H8 B F3 K N3'
_chemical_formula_iupac     'K +, C8 H8 B F3 N3 -'
_chemical_formula_weight     253.08
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall     'P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
_cell_length_a     6.052(2)
_cell_length_b     6.959(2)
_cell_length_c     25.120(8)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1057.9(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     546
_cell_measurement_theta_min     3.24
_cell_measurement_theta_max     18.45
_cell_measurement_temperature     100(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.15
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.01
_exptl_crystal_density_diffrn     1.589
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     512
_exptl_absorpt_coefficient_mu     0.517
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_correction_T_min     0.926
_exptl_absorpt_correction_T_max     0.995
_exptl_special_details
;
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     10239
_diffrn_reflns_av_R_equivalents     0.0601
_diffrn_reflns_av_sigmaI/netI     0.1401
_diffrn_reflns_theta_min     3.04
_diffrn_reflns_theta_max     25.96
_diffrn_reflns_theta_full     25.96
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -30
_diffrn_reflns_limit_l_max     30
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     2075
_reflns_number_gt     1203
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1301
_refine_ls_R_factor_gt     0.0504
_refine_ls_wR_factor_gt     0.0639
_refine_ls_wR_factor_ref     0.0813
_refine_ls_goodness_of_fit_ref     0.977
_refine_ls_restrained_S_all     0.977
_refine_ls_number_reflns     2075
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0191P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.332
_refine_diff_density_min     -0.402
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 828 Friedel pairs'
_refine_ls_abs_structure_Flack     0.00(8)
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'
    'K' 'K' 0.2009 0.2494
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2005)'
_computing_cell_refinement     'SAINT (Bruker, 2001)'
_computing_data_reduction     'SAINT (Bruker, 2001)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    K K1 0.19352(19) 0.92096(16) 0.77175(5) 0.0230(3) Uani d . 1 1 . .
    N N1 0.4374(7) 0.6992(6) 0.85281(14) 0.0243(11) Uani d . 1 1 . .
    N N2 0.6381(7) 0.7035(6) 0.84172(15) 0.0224(11) Uani d . 1 1 . .
    N N3 0.8199(7) 0.7267(7) 0.83058(14) 0.0296(11) Uani d . 1 1 . .
    C C1 0.3397(8) 0.5009(6) 0.86075(17) 0.0187(12) Uani d . 1 1 . .
    H H1 0.1992 0.5194 0.8811 0.022 Uiso calc R 1 1 . .
    C C2 0.4850(8) 0.3714(6) 0.89471(16) 0.0206(13) Uani d . 1 1 . .
    H H2A 0.4156 0.2427 0.8965 0.025 Uiso calc R 1 1 . .
    H H2B 0.6294 0.3564 0.8766 0.025 Uiso calc R 1 1 . .
    C C3 0.5268(8) 0.4407(6) 0.95126(18) 0.0167(11) Uani d . 1 1 . .
    C C4 0.3648(8) 0.4141(7) 0.99013(17) 0.0215(12) Uani d . 1 1 . .
    H H4 0.2286 0.3546 0.9811 0.026 Uiso calc R 1 1 . .
    C C5 0.4030(8) 0.4748(7) 1.04210(19) 0.0227(13) Uani d . 1 1 . .
    H H5 0.2922 0.4575 1.0684 0.027 Uiso calc R 1 1 . .
    C C6 0.6016(8) 0.5603(7) 1.05561(19) 0.0231(12) Uani d . 1 1 . .
    H H6 0.6273 0.5998 1.0913 0.028 Uiso calc R 1 1 . .
    C C7 0.7647(8) 0.5888(7) 1.01697(18) 0.0236(12) Uani d . 1 1 . .
    H H7 0.9006 0.6489 1.0260 0.028 Uiso calc R 1 1 . .
    C C8 0.7250(8) 0.5283(6) 0.96550(18) 0.0219(13) Uani d . 1 1 . .
    H H8 0.8356 0.5469 0.9392 0.026 Uiso calc R 1 1 . .
    F F1 0.1942(4) 0.5408(3) 0.76697(10) 0.0241(7) Uani d . 1 1 . .
    F F2 0.0979(4) 0.2693(4) 0.81157(9) 0.0250(7) Uani d . 1 1 . .
    F F3 0.4491(4) 0.3061(4) 0.78057(9) 0.0270(7) Uani d . 1 1 . .
    B B1 0.2716(9) 0.4042(8) 0.8047(2) 0.0171(13) Uani d . 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    K1 F1 . 2.648(3) ?
    K1 F3 3_656 2.654(3) ?
    K1 F1 3_556 2.673(3) ?
    K1 F2 1_565 2.685(3) ?
    K1 F2 3_556 2.933(3) ?
    K1 N1 . 2.951(4) ?
    K1 N3 1_455 3.020(4) ?
    K1 F3 1_565 3.102(3) ?
    K1 N3 3_656 3.338(4) ?
    N1 N2 . 1.246(5) ?
    N1 C1 . 1.515(6) ?
    N2 N3 . 1.147(5) ?
    C1 C2 . 1.521(6) ?
    C1 B1 . 1.614(7) ?
    C1 H1 . 1.0000 ?
    C2 C3 . 1.521(6) ?
    C2 H2A . 0.9900 ?
    C2 H2B . 0.9900 ?
    C3 C8 . 1.392(6) ?
    C3 C4 . 1.396(6) ?
    C4 C5 . 1.391(6) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.383(6) ?
    C5 H5 . 0.9500 ?
    C6 C7 . 1.399(6) ?
    C6 H6 . 0.9500 ?
    C7 C8 . 1.381(6) ?
    C7 H7 . 0.9500 ?
    C8 H8 . 0.9500 ?
    F1 B1 . 1.422(6) ?
    F2 B1 . 1.420(6) ?
    F3 B1 . 1.410(6) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    F1 K1 F3 . 3_656 71.05(9) ?
    F1 K1 F1 . 3_556 107.25(7) ?
    F3 K1 F1 3_656 3_556 128.98(8) ?
    F1 K1 F2 . 1_565 156.77(10) ?
    F3 K1 F2 3_656 1_565 129.20(9) ?
    F1 K1 F2 3_556 1_565 70.42(8) ?
    F1 K1 F2 . 3_556 66.99(8) ?
    F3 K1 F2 3_656 3_556 91.61(8) ?
    F1 K1 F2 3_556 3_556 47.55(7) ?
    F2 K1 F2 1_565 3_556 117.46(7) ?
    F1 K1 N1 . . 60.53(10) ?
    F3 K1 N1 3_656 . 77.08(10) ?
    F1 K1 N1 3_556 . 148.57(10) ?
    F2 K1 N1 1_565 . 108.83(10) ?
    F2 K1 N1 3_556 . 127.22(11) ?
    F1 K1 N3 . 1_455 64.93(11) ?
    F3 K1 N3 3_656 1_455 135.84(11) ?
    F1 K1 N3 3_556 1_455 70.16(10) ?
    F2 K1 N3 1_565 1_455 93.46(11) ?
    F2 K1 N3 3_556 1_455 74.82(10) ?
    N1 K1 N3 . 1_455 78.62(11) ?
    F1 K1 F3 . 1_565 149.93(9) ?
    F3 K1 F3 3_656 1_565 83.65(6) ?
    F1 K1 F3 3_556 1_565 101.20(8) ?
    F2 K1 F3 1_565 1_565 45.66(7) ?
    F2 K1 F3 3_556 1_565 131.42(8) ?
    N1 K1 F3 . 1_565 98.81(10) ?
    N3 K1 F3 1_455 1_565 136.46(10) ?
    F1 K1 N3 . 3_656 127.01(11) ?
    F3 K1 N3 3_656 3_656 80.25(10) ?
    F1 K1 N3 3_556 3_656 59.97(9) ?
    F2 K1 N3 1_565 3_656 72.92(9) ?
    F2 K1 N3 3_556 3_656 70.44(10) ?
    N1 K1 N3 . 3_656 151.29(11) ?
    N3 K1 N3 1_455 3_656 130.08(7) ?
    F3 K1 N3 1_565 3_656 61.08(9) ?
    N2 N1 C1 . . 115.6(4) ?
    N2 N1 K1 . . 108.7(3) ?
    C1 N1 K1 . . 111.8(3) ?
    N3 N2 N1 . . 173.1(5) ?
    N2 N3 K1 . 1_655 154.2(4) ?
    N2 N3 K1 . 3_646 94.3(3) ?
    K1 N3 K1 1_655 3_646 85.80(9) ?
    N1 C1 C2 . . 112.8(4) ?
    N1 C1 B1 . . 111.4(4) ?
    C2 C1 B1 . . 112.9(4) ?
    N1 C1 H1 . . 106.4 ?
    C2 C1 H1 . . 106.4 ?
    B1 C1 H1 . . 106.4 ?
    C3 C2 C1 . . 115.6(4) ?
    C3 C2 H2A . . 108.4 ?
    C1 C2 H2A . . 108.4 ?
    C3 C2 H2B . . 108.4 ?
    C1 C2 H2B . . 108.4 ?
    H2A C2 H2B . . 107.4 ?
    C8 C3 C4 . . 118.9(4) ?
    C8 C3 C2 . . 121.4(4) ?
    C4 C3 C2 . . 119.7(4) ?
    C5 C4 C3 . . 120.0(4) ?
    C5 C4 H4 . . 120.0 ?
    C3 C4 H4 . . 120.0 ?
    C6 C5 C4 . . 120.3(5) ?
    C6 C5 H5 . . 119.8 ?
    C4 C5 H5 . . 119.8 ?
    C5 C6 C7 . . 120.3(4) ?
    C5 C6 H6 . . 119.9 ?
    C7 C6 H6 . . 119.9 ?
    C8 C7 C6 . . 118.9(4) ?
    C8 C7 H7 . . 120.5 ?
    C6 C7 H7 . . 120.5 ?
    C7 C8 C3 . . 121.6(5) ?
    C7 C8 H8 . . 119.2 ?
    C3 C8 H8 . . 119.2 ?
    B1 F1 K1 . . 129.7(3) ?
    B1 F1 K1 . 3_546 108.9(3) ?
    K1 F1 K1 . 3_546 109.06(9) ?
    B1 F2 K1 . 1_545 113.1(3) ?
    B1 F2 K1 . 3_546 96.9(3) ?
    K1 F2 K1 1_545 3_546 100.87(8) ?
    B1 F3 K1 . 3_646 133.5(3) ?
    B1 F3 K1 . 1_545 94.0(3) ?
    K1 F3 K1 3_646 1_545 129.14(10) ?
    F3 B1 F2 . . 107.2(4) ?
    F3 B1 F1 . . 106.7(4) ?
    F2 B1 F1 . . 106.2(4) ?
    F3 B1 C1 . . 112.5(4) ?
    F2 B1 C1 . . 111.0(4) ?
    F1 B1 C1 . . 112.7(4) ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    F1 K1 N1 N2 . . . . 101.9(3) ?
    F3 K1 N1 N2 3_656 . . . 26.6(3) ?
    F1 K1 N1 N2 3_556 . . . 176.1(3) ?
    F2 K1 N1 N2 1_565 . . . -100.8(3) ?
    F2 K1 N1 N2 3_556 . . . 108.6(3) ?
    N3 K1 N1 N2 1_455 . . . 169.4(3) ?
    F3 K1 N1 N2 1_565 . . . -54.8(3) ?
    N3 K1 N1 N2 3_656 . . . -12.2(5) ?
    F1 K1 N1 C1 . . . . -26.9(3) ?
    F3 K1 N1 C1 3_656 . . . -102.3(3) ?
    F1 K1 N1 C1 3_556 . . . 47.3(4) ?
    F2 K1 N1 C1 1_565 . . . 130.4(3) ?
    F2 K1 N1 C1 3_556 . . . -20.2(3) ?
    N3 K1 N1 C1 1_455 . . . 40.6(3) ?
    F3 K1 N1 C1 1_565 . . . 176.4(3) ?
    N3 K1 N1 C1 3_656 . . . -141.0(3) ?
    N2 N1 C1 C2 . . . . 44.7(5) ?
    K1 N1 C1 C2 . . . . 169.7(3) ?
    N2 N1 C1 B1 . . . . -83.6(5) ?
    K1 N1 C1 B1 . . . . 41.5(4) ?
    N1 C1 C2 C3 . . . . 61.4(5) ?
    B1 C1 C2 C3 . . . . -171.2(4) ?
    C1 C2 C3 C8 . . . . -101.8(5) ?
    C1 C2 C3 C4 . . . . 79.0(5) ?
    C8 C3 C4 C5 . . . . 0.0(7) ?
    C2 C3 C4 C5 . . . . 179.2(4) ?
    C3 C4 C5 C6 . . . . -0.5(7) ?
    C4 C5 C6 C7 . . . . 0.9(7) ?
    C5 C6 C7 C8 . . . . -0.8(7) ?
    C6 C7 C8 C3 . . . . 0.3(7) ?
    C4 C3 C8 C7 . . . . 0.1(7) ?
    C2 C3 C8 C7 . . . . -179.0(4) ?
    F3 K1 F1 B1 3_656 . . . 95.3(4) ?
    F1 K1 F1 B1 3_556 . . . -138.5(4) ?
    F2 K1 F1 B1 1_565 . . . -58.1(5) ?
    F2 K1 F1 B1 3_556 . . . -164.4(4) ?
    N1 K1 F1 B1 . . . . 9.8(4) ?
    N3 K1 F1 B1 1_455 . . . -81.1(4) ?
    F3 K1 F1 B1 1_565 . . . 61.1(4) ?
    N3 K1 F1 B1 3_656 . . . 156.4(3) ?
    F3 K1 F1 K1 3_656 . . 3_546 -127.74(10) ?
    F1 K1 F1 K1 3_556 . . 3_546 -1.60(5) ?
    F2 K1 F1 K1 1_565 . . 3_546 78.8(3) ?
    F2 K1 F1 K1 3_556 . . 3_546 -27.48(8) ?
    N1 K1 F1 K1 . . . 3_546 146.70(13) ?
    N3 K1 F1 K1 1_455 . . 3_546 55.89(11) ?
    F3 K1 F1 K1 1_565 . . 3_546 -161.99(14) ?
    N3 K1 F1 K1 3_656 . . 3_546 -66.63(15) ?
    K1 F3 B1 F2 3_646 . . . 161.9(2) ?
    K1 F3 B1 F2 1_545 . . . 2.3(4) ?
    K1 F3 B1 F1 3_646 . . . 48.4(5) ?
    K1 F3 B1 F1 1_545 . . . -111.2(3) ?
    K1 F3 B1 C1 3_646 . . . -75.8(5) ?
    K1 F3 B1 C1 1_545 . . . 124.6(4) ?
    K1 F2 B1 F3 1_545 . . . -2.8(4) ?
    K1 F2 B1 F3 3_546 . . . -107.8(3) ?
    K1 F2 B1 F1 1_545 . . . 111.0(3) ?
    K1 F2 B1 F1 3_546 . . . 6.1(4) ?
    K1 F2 B1 C1 1_545 . . . -126.1(3) ?
    K1 F2 B1 C1 3_546 . . . 128.9(3) ?
    K1 F1 B1 F3 . . . . -115.8(3) ?
    K1 F1 B1 F3 3_546 . . . 107.2(3) ?
    K1 F1 B1 F2 . . . . 130.0(3) ?
    K1 F1 B1 F2 3_546 . . . -7.0(4) ?
    K1 F1 B1 C1 . . . . 8.2(6) ?
    K1 F1 B1 C1 3_546 . . . -128.8(3) ?
    N1 C1 B1 F3 . . . . 86.5(5) ?
    C2 C1 B1 F3 . . . . -41.7(6) ?
    N1 C1 B1 F2 . . . . -153.3(4) ?
    C2 C1 B1 F2 . . . . 78.5(5) ?
    N1 C1 B1 F1 . . . . -34.3(6) ?
    C2 C1 B1 F1 . . . . -162.5(4) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C4 H4 C3 4_457 0.95 2.93 3.528(6) 122 yes
    C4 H4 C4 4_457 0.95 2.98 3.823(6) 149 yes
    C4 H4 C5 4_457 0.95 3.08 3.974(7) 158 yes
    C4 H4 C6 4_457 0.95 3.13 3.841(7) 133 yes
    C4 H4 C7 4_457 0.95 3.09 3.556(7) 112 yes
    C4 H4 C8 4_457 0.95 2.98 3.382(6) 107 yes
