##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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 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. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# 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.                                        #
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data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2010-02-22
_journal_date_accepted     2010-03-03
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      4
_journal_page_first     o783
_journal_page_last     o784
_journal_paper_category     QO
_journal_coeditor_code     CI5043
_publ_contact_author_name     'Prof. Fun, Hoong-Kun'
_publ_contact_author_address
;
      X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      MALAYSIA
;
_publ_contact_author_email     'hkfun@usm.my'
_publ_contact_author_fax     '604 6579150'
_publ_contact_author_phone     '604 6533652'
_publ_section_title
;
2-Amino-5-chloropyridinium trifluoroacetate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Madhukar Hemamalini' ?
;
      X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      Malaysia
;
    'Hoong-Kun Fun'
;
      Thomson Reuters ResearcherID: A-3561-2009.
;
;
      X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      Malaysia
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
2-Amino-5-chloropyridinium trifluoroacetate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C5 H6 Cl N2 +, C2 F3 O2 -'
_chemical_formula_sum     'C7 H6 Cl F3 N2 O2'
_chemical_formula_iupac     'C5 H6 Cl N2 +, C2 F3 O2 -'
_chemical_formula_weight     242.59
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P c'
_symmetry_space_group_name_Hall     'P -2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    'x, -y, z+1/2'
_cell_length_a     5.03770(10)
_cell_length_b     11.2923(2)
_cell_length_c     17.5386(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.0010(10)
_cell_angle_gamma     90.00
_cell_volume     997.72(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     6764
_cell_measurement_theta_min     2.94
_cell_measurement_theta_max     23.00
_cell_measurement_temperature     296(2)
_exptl_crystal_description     Blcok
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.43
_exptl_crystal_size_mid     0.26
_exptl_crystal_size_min     0.14
_exptl_crystal_density_diffrn     1.615
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     488
_exptl_absorpt_coefficient_mu     0.409
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2009)'
_exptl_absorpt_correction_T_min     0.8424
_exptl_absorpt_correction_T_max     0.9453
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     296(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 SMART APEXII CCD area-detector diffractometer
;
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     .
_diffrn_reflns_number     17652
_diffrn_reflns_av_R_equivalents     0.0265
_diffrn_reflns_av_sigmaI/netI     0.0256
_diffrn_reflns_theta_min     1.80
_diffrn_reflns_theta_max     27.50
_diffrn_reflns_theta_full     27.50
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -6
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -22
_diffrn_reflns_limit_l_max     22
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_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 > 2σ(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     4388
_reflns_number_gt     3191
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0558
_refine_ls_R_factor_gt     0.0360
_refine_ls_wR_factor_gt     0.0834
_refine_ls_wR_factor_ref     0.0939
_refine_ls_goodness_of_fit_ref     1.028
_refine_ls_restrained_S_all     1.151
_refine_ls_number_reflns     4388
_refine_ls_number_parameters     375
_refine_ls_number_restraints     110
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0449P)²+0.0781P] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.122
_refine_diff_density_min     -0.149
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 2096 Friedel pairs'
_refine_ls_abs_structure_Flack     0.01(7)
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'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         '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'
_computing_data_collection     'APEX2 (Bruker, 2009)'
_computing_cell_refinement     'SAINT (Bruker, 2009)'
_computing_data_reduction     'SAINT (Bruker, 2009)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
                             'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
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_disorder_assembly
    _atom_site_disorder_group
    Cl Cl1A 1.1299(2) 0.65347(8) 0.53508(6) 0.0863(3) Uani d . 1 . .
    N N1A 0.6452(5) 0.84270(19) 0.40858(15) 0.0509(6) Uani d . 1 . .
    N N2A 0.5936(6) 1.0402(2) 0.38078(18) 0.0688(7) Uani d D 1 . .
    C C1A 0.7219(6) 0.9568(2) 0.41821(16) 0.0535(7) Uani d . 1 . .
    C C2A 0.9320(6) 0.9791(3) 0.46873(17) 0.0620(7) Uani d . 1 . .
    C C3A 1.0548(7) 0.8880(3) 0.50499(18) 0.0657(8) Uani d . 1 . .
    C C4A 0.9711(6) 0.7707(2) 0.49139(16) 0.0598(7) Uani d . 1 . .
    C C5A 0.7678(6) 0.7505(3) 0.44427(18) 0.0547(7) Uani d . 1 . .
    Cl Cl1B 0.6300(2) 0.84657(8) 0.66202(6) 0.0862(3) Uani d . 1 . .
    N N1B 0.1456(5) 0.65696(18) 0.78845(16) 0.0515(6) Uani d . 1 . .
    N N2B 0.0936(6) 0.4597(2) 0.81654(19) 0.0696(7) Uani d D 1 . .
    C C1B 0.2208(6) 0.5431(2) 0.77885(16) 0.0536(7) Uani d . 1 . .
    C C2B 0.4312(6) 0.5216(3) 0.72826(17) 0.0622(7) Uani d . 1 . .
    C C3B 0.5552(7) 0.6116(3) 0.69219(18) 0.0647(8) Uani d . 1 . .
    C C4B 0.4720(6) 0.7291(2) 0.70553(16) 0.0592(7) Uani d . 1 . .
    C C5B 0.2675(6) 0.7496(2) 0.75301(17) 0.0543(7) Uani d . 1 . .
    F F1A 0.1120(15) 0.2688(5) 0.6659(3) 0.103(2) Uani d PDU 0.672(12) A 1
    F F2A -0.2319(10) 0.2039(11) 0.7180(3) 0.145(3) Uani d PDU 0.672(12) A 1
    F F3A -0.002(2) 0.0953(5) 0.6438(3) 0.133(3) Uani d PDU 0.672(12) A 1
    F F1C -0.050(4) 0.2829(7) 0.6917(10) 0.120(5) Uani d PDU 0.328(12) A 2
    F F2C -0.217(2) 0.1179(12) 0.6924(8) 0.113(4) Uani d PDU 0.328(12) A 2
    F F3C 0.135(3) 0.1402(18) 0.6367(6) 0.143(6) Uani d PDU 0.328(12) A 2
    O O1A 0.2546(5) 0.21708(17) 0.80805(12) 0.0645(5) Uani d . 1 . .
    O O2A 0.1855(6) 0.0286(2) 0.77827(16) 0.0847(7) Uani d . 1 . .
    C C6A 0.1664(6) 0.1353(3) 0.76755(19) 0.0562(7) Uani d . 1 A .
    C C7A 0.0082(7) 0.1732(3) 0.69751(19) 0.0725(9) Uani d D 1 . .
    F F1B 0.6266(18) 0.7635(7) 1.0334(4) 0.106(2) Uani d PDU 0.587(15) B 1
    F F2B 0.2762(14) 0.7160(13) 0.9780(4) 0.134(3) Uani d PDU 0.587(15) B 1
    F F3B 0.473(3) 0.5940(5) 1.0508(5) 0.129(3) Uani d PDU 0.587(15) B 1
    F F1D 0.490(4) 0.7839(5) 1.0133(8) 0.120(4) Uani d PDU 0.413(15) B 2
    F F2D 0.2692(17) 0.6301(14) 0.9986(7) 0.123(4) Uani d PDU 0.413(15) B 2
    F F3D 0.615(3) 0.6227(14) 1.0603(5) 0.134(4) Uani d PDU 0.413(15) B 2
    O O1B 0.7544(5) 0.71703(17) 0.88936(12) 0.0642(5) Uani d . 1 . .
    O O2B 0.6855(6) 0.5286(2) 0.91889(15) 0.0840(7) Uani d . 1 . .
    C C6B 0.6665(6) 0.6354(3) 0.92942(19) 0.0560(7) Uani d . 1 B .
    C C7B 0.5093(7) 0.6735(3) 0.99991(19) 0.0718(9) Uani d D 1 . .
    H H1NA 0.507(7) 0.829(3) 0.3734(17) 0.059(8) Uiso d . 1 . .
    H H2NA 0.470(6) 1.021(3) 0.3463(17) 0.073(10) Uiso d D 1 . .
    H H3NA 0.652(7) 1.112(2) 0.388(2) 0.071(10) Uiso d D 1 . .
    H H2AA 0.998(8) 1.056(4) 0.477(2) 0.081(10) Uiso d . 1 . .
    H H3AA 1.194(7) 0.905(3) 0.543(2) 0.073(10) Uiso d . 1 . .
    H H5AA 0.694(6) 0.673(3) 0.4342(16) 0.050(7) Uiso d . 1 . .
    H H1NB 0.023(7) 0.672(3) 0.8221(18) 0.059(9) Uiso d . 1 . .
    H H2NB -0.023(5) 0.479(2) 0.8537(14) 0.057(8) Uiso d D 1 . .
    H H3NB 0.143(8) 0.386(2) 0.811(2) 0.079(11) Uiso d D 1 . .
    H H2BA 0.494(7) 0.448(3) 0.719(2) 0.077(10) Uiso d . 1 . .
    H H3BA 0.701(8) 0.598(4) 0.656(2) 0.081(11) Uiso d . 1 . .
    H H5BA 0.192(7) 0.826(3) 0.7621(19) 0.065(9) Uiso d . 1 . .
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'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
    Cl1A C4A . 1.726(3) ?
    N1A C1A . 1.355(4) ?
    N1A C5A . 1.362(4) ?
    N1A H1NA . 0.94(3) ?
    N2A C1A . 1.317(4) ?
    N2A H2NA . 0.90(2) ?
    N2A H3NA . 0.87(2) ?
    C1A C2A . 1.403(4) ?
    C2A C3A . 1.358(5) ?
    C2A H2AA . 0.94(4) ?
    C3A C4A . 1.411(5) ?
    C3A H3AA . 0.98(4) ?
    C4A C5A . 1.336(4) ?
    C5A H5AA . 0.97(3) ?
    Cl1B C4B . 1.725(3) ?
    N1B C1B . 1.351(4) ?
    N1B C5B . 1.363(4) ?
    N1B H1NB . 0.87(3) ?
    N2B C1B . 1.317(4) ?
    N2B H2NB . 0.902(19) ?
    N2B H3NB . 0.87(2) ?
    C1B C2B . 1.404(4) ?
    C2B C3B . 1.351(5) ?
    C2B H2BA . 0.90(4) ?
    C3B C4B . 1.411(5) ?
    C3B H3BA . 0.98(4) ?
    C4B C5B . 1.345(4) ?
    C5B H5BA . 0.95(4) ?
    F1A C7A . 1.321(4) ?
    F2A C7A . 1.308(5) ?
    F3A C7A . 1.290(5) ?
    F1C C7A . 1.276(7) ?
    F2C C7A . 1.299(7) ?
    F3C C7A . 1.299(7) ?
    O1A C6A . 1.247(4) ?
    O2A C6A . 1.223(4) ?
    C6A C7A . 1.525(5) ?
    F1B C7B . 1.314(5) ?
    F2B C7B . 1.325(5) ?
    F3B C7B . 1.280(5) ?
    F1D C7B . 1.272(6) ?
    F2D C7B . 1.306(6) ?
    F3D C7B . 1.317(7) ?
    O1B C6B . 1.240(4) ?
    O2B C6B . 1.224(4) ?
    C6B C7B . 1.530(5) ?
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
    C1A N1A C5A . . 122.7(3) ?
    C1A N1A H1NA . . 116.9(18) ?
    C5A N1A H1NA . . 120.4(18) ?
    C1A N2A H2NA . . 120(2) ?
    C1A N2A H3NA . . 115(3) ?
    H2NA N2A H3NA . . 124(3) ?
    N2A C1A N1A . . 118.5(3) ?
    N2A C1A C2A . . 123.8(3) ?
    N1A C1A C2A . . 117.7(3) ?
    C3A C2A C1A . . 120.2(3) ?
    C3A C2A H2AA . . 118(2) ?
    C1A C2A H2AA . . 122(2) ?
    C2A C3A C4A . . 119.7(3) ?
    C2A C3A H3AA . . 120(2) ?
    C4A C3A H3AA . . 121(2) ?
    C5A C4A C3A . . 119.6(3) ?
    C5A C4A Cl1A . . 119.9(2) ?
    C3A C4A Cl1A . . 120.4(3) ?
    C4A C5A N1A . . 120.1(3) ?
    C4A C5A H5AA . . 124.3(18) ?
    N1A C5A H5AA . . 115.6(18) ?
    C1B N1B C5B . . 123.2(3) ?
    C1B N1B H1NB . . 118(2) ?
    C5B N1B H1NB . . 118(2) ?
    C1B N2B H2NB . . 120.5(18) ?
    C1B N2B H3NB . . 119(3) ?
    H2NB N2B H3NB . . 119(3) ?
    N2B C1B N1B . . 118.8(3) ?
    N2B C1B C2B . . 124.1(3) ?
    N1B C1B C2B . . 117.1(3) ?
    C3B C2B C1B . . 121.0(3) ?
    C3B C2B H2BA . . 117(2) ?
    C1B C2B H2BA . . 122(2) ?
    C2B C3B C4B . . 119.5(3) ?
    C2B C3B H3BA . . 122(3) ?
    C4B C3B H3BA . . 119(3) ?
    C5B C4B C3B . . 119.5(3) ?
    C5B C4B Cl1B . . 119.7(2) ?
    C3B C4B Cl1B . . 120.8(3) ?
    C4B C5B N1B . . 119.7(3) ?
    C4B C5B H5BA . . 124(2) ?
    N1B C5B H5BA . . 116(2) ?
    O2A C6A O1A . . 127.9(3) ?
    O2A C6A C7A . . 116.2(3) ?
    O1A C6A C7A . . 115.9(3) ?
    F1C C7A F3C . . 109.0(10) ?
    F1C C7A F2C . . 105.1(8) ?
    F3C C7A F2C . . 103.6(9) ?
    F3A C7A F2A . . 110.2(6) ?
    F3A C7A F1A . . 105.4(5) ?
    F2A C7A F1A . . 105.4(5) ?
    F3A C7A C6A . . 114.6(4) ?
    F2A C7A C6A . . 109.6(3) ?
    F1A C7A C6A . . 111.1(3) ?
    O2B C6B O1B . . 128.2(3) ?
    O2B C6B C7B . . 116.1(3) ?
    O1B C6B C7B . . 115.7(3) ?
    F1D C7B F2D . . 107.5(7) ?
    F3B C7B F1B . . 107.1(6) ?
    F1D C7B F3D . . 108.0(9) ?
    F2D C7B F3D . . 103.0(7) ?
    F3B C7B F2B . . 109.3(6) ?
    F1B C7B F2B . . 104.3(5) ?
    F3B C7B C6B . . 116.1(4) ?
    F1B C7B C6B . . 110.3(4) ?
    F2B C7B C6B . . 109.0(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
    C5A N1A C1A N2A . . . . 179.3(3) ?
    C5A N1A C1A C2A . . . . -1.7(4) ?
    N2A C1A C2A C3A . . . . -179.8(3) ?
    N1A C1A C2A C3A . . . . 1.2(4) ?
    C1A C2A C3A C4A . . . . 0.3(5) ?
    C2A C3A C4A C5A . . . . -1.5(5) ?
    C2A C3A C4A Cl1A . . . . 178.4(2) ?
    C3A C4A C5A N1A . . . . 1.1(4) ?
    Cl1A C4A C5A N1A . . . . -178.8(2) ?
    C1A N1A C5A C4A . . . . 0.5(4) ?
    C5B N1B C1B N2B . . . . 178.9(3) ?
    C5B N1B C1B C2B . . . . -1.5(4) ?
    N2B C1B C2B C3B . . . . -179.1(3) ?
    N1B C1B C2B C3B . . . . 1.3(4) ?
    C1B C2B C3B C4B . . . . 0.0(5) ?
    C2B C3B C4B C5B . . . . -1.1(5) ?
    C2B C3B C4B Cl1B . . . . 178.7(3) ?
    C3B C4B C5B N1B . . . . 0.9(4) ?
    Cl1B C4B C5B N1B . . . . -178.8(2) ?
    C1B N1B C5B C4B . . . . 0.4(4) ?
    O2A C6A C7A F1C . . . . 169.3(13) ?
    O1A C6A C7A F1C . . . . -8.9(13) ?
    O2A C6A C7A F3A . . . . -24.8(7) ?
    O1A C6A C7A F3A . . . . 157.0(6) ?
    O2A C6A C7A F3C . . . . -66.6(11) ?
    O1A C6A C7A F3C . . . . 115.3(11) ?
    O2A C6A C7A F2C . . . . 47.5(10) ?
    O1A C6A C7A F2C . . . . -130.6(9) ?
    O2A C6A C7A F2A . . . . 99.7(7) ?
    O1A C6A C7A F2A . . . . -78.4(7) ?
    O2A C6A C7A F1A . . . . -144.2(5) ?
    O1A C6A C7A F1A . . . . 37.6(5) ?
    O2B C6B C7B F1D . . . . 178.7(12) ?
    O1B C6B C7B F1D . . . . -2.6(12) ?
    O2B C6B C7B F3B . . . . 17.6(8) ?
    O1B C6B C7B F3B . . . . -163.7(8) ?
    O2B C6B C7B F2D . . . . -56.8(10) ?
    O1B C6B C7B F2D . . . . 121.9(9) ?
    O2B C6B C7B F1B . . . . 139.6(6) ?
    O1B C6B C7B F1B . . . . -41.6(6) ?
    O2B C6B C7B F3D . . . . 55.7(9) ?
    O1B C6B C7B F3D . . . . -125.6(9) ?
    O2B C6B C7B F2B . . . . -106.4(8) ?
    O1B C6B C7B F2B . . . . 72.4(8) ?
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
    N1A H1NA O1A 2_564 0.94(3) 1.79(3) 2.727(3) 173(3) yes
    N2A H2NA O2A 2_564 0.90(3) 1.95(3) 2.840(4) 175(3) yes
    N2A H3NA O1B 2_574 0.87(3) 2.00(2) 2.863(3) 171(4) yes
    N1B H1NB O1B 1_455 0.87(3) 1.87(3) 2.734(3) 175(3) yes
    N2B H2NB O2B 1_455 0.90(2) 1.94(2) 2.838(4) 170(2) yes
    N2B H3NB O1A . 0.87(3) 1.99(2) 2.861(3) 175(4) yes
    C5A H5AA O2B 2_564 0.97(3) 2.29(3) 3.210(4) 158(3) yes
    C5B H5BA O2A 1_565 0.96(3) 2.31(3) 3.208(3) 157(3) yes
