#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/40/4114053.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_4114053
loop_
_publ_author_name
'Karl J. Wallace'
'Warwick J. Belcher'
'David R. Turner'
'Kauser F. Syed'
'Jonathan W. Steed'
_publ_section_title
;
 Slow Anion Exchange, Conformational Equilibria, and Fluorescent Sensing
 in Venus Flytrap Aminopyridinium-Based Anion Hosts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9699
_journal_page_last               9715
_journal_paper_doi               10.1021/ja034921w
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C31.5 H44 Cl2 F18 N6 O P3'
_chemical_formula_weight         1028.54
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.781(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.801(4)
_cell_length_b                   11.741(2)
_cell_length_c                   18.512(4)
_cell_measurement_temperature    120(2)
_cell_volume                     4336.1(14)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonis KappaCCD CCD diffractometer'
_diffrn_measurement_method       'phi & omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_sigmaI/netI    0.1385
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16725
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             2096
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.2043
_refine_ls_R_factor_gt           0.1348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0794P)²+26.3624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2582
_refine_ls_wR_factor_ref         0.2881
_reflns_number_gt                4561
_reflns_number_total             7471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja034921wsi20030228_094846.cif
_cod_data_source_block           C:\structs\JWS\Karl\kw3apy2\KW3AMPY2.CIF
_cod_original_cell_volume        4336.3(15)
_cod_original_formula_sum        'C31.50 H44 Cl2 F18 N6 O P3'
_cod_database_code               4114053
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
Cl1 Cl 0.19831(16) 0.8073(3) 0.07409(19) 0.0985(11) Uani 1 1 d .
Cl2 Cl 0.08533(18) 0.9583(3) 0.0330(3) 0.1107(13) Uani 1 1 d .
P1 P 0.09238(10) 0.66991(19) 0.27447(13) 0.0391(6) Uani 1 1 d .
P2 P -0.24022(11) 0.7160(2) -0.48958(13) 0.0414(6) Uani 1 1 d .
P3 P -0.40232(12) 0.3375(2) -0.26228(14) 0.0513(7) Uani 1 1 d .
F1 F 0.1523(3) 0.5863(5) 0.3190(3) 0.0785(19) Uani 1 1 d .
F2 F 0.1239(3) 0.7592(5) 0.3443(3) 0.0643(15) Uani 1 1 d .
F3 F 0.0512(3) 0.6169(7) 0.3195(4) 0.093(2) Uani 1 1 d .
F4 F 0.0315(3) 0.7548(6) 0.2317(3) 0.091(2) Uani 1 1 d .
F5 F 0.0608(3) 0.5827(5) 0.2037(3) 0.0699(17) Uani 1 1 d .
F6 F 0.1317(3) 0.7268(6) 0.2289(4) 0.088(2) Uani 1 1 d .
F7 F -0.1756(3) 0.6733(5) -0.4171(3) 0.0740(17) Uani 1 1 d .
F8 F -0.2100(3) 0.6704(6) -0.5489(3) 0.0785(18) Uani 1 1 d .
F9 F -0.2055(3) 0.8356(5) -0.4869(3) 0.0747(17) Uani 1 1 d .
F10 F -0.2760(3) 0.5973(5) -0.4923(4) 0.0717(17) Uani 1 1 d .
F11 F -0.2712(3) 0.7642(5) -0.4310(3) 0.0745(17) Uani 1 1 d .
F12 F -0.3055(2) 0.7593(5) -0.5621(3) 0.0641(15) Uani 1 1 d .
F13 F -0.4058(3) 0.2630(5) -0.1926(4) 0.086(2) Uani 1 1 d .
F14 F -0.4782(3) 0.3614(9) -0.2954(4) 0.129(3) Uani 1 1 d .
F15 F -0.3973(5) 0.4132(6) -0.3307(4) 0.113(3) Uani 1 1 d .
F16 F -0.3238(3) 0.3082(8) -0.2301(4) 0.115(3) Uani 1 1 d .
F17 F -0.4141(4) 0.2313(5) -0.3189(4) 0.096(2) Uani 1 1 d .
F18 F -0.3811(4) 0.4427(5) -0.2066(4) 0.108(3) Uani 1 1 d .
N1 N -0.4089(3) 0.6828(5) -0.3298(4) 0.0306(15) Uani 1 1 d .
N2 N -0.0653(3) 0.6929(5) -0.1374(3) 0.0253(14) Uani 1 1 d .
N3 N -0.2689(3) 1.1071(6) -0.3511(4) 0.0430(18) Uani 1 1 d .
N4 N -0.3032(5) 1.3648(10) -0.4603(7) 0.110(4) Uani 1 1 d .
H4A H -0.3157 1.3889 -0.5092 0.132 Uiso 1 1 calc R
H4B H -0.2947 1.4141 -0.4216 0.132 Uiso 1 1 calc R
N5 N -0.4301(5) 0.6452(11) -0.5310(5) 0.084(4) Uani 1 1 d .
N6 N -0.0470(4) 0.7523(10) 0.0604(5) 0.089(3) Uani 1 1 d .
H6A H -0.0861 0.7840 0.0509 0.107 Uiso 1 1 calc R
H6B H -0.0174 0.7445 0.1094 0.107 Uiso 1 1 calc R
C1 C -0.1143(3) 0.7025(7) -0.2217(4) 0.0326(18) Uani 1 1 d .
H1A H -0.1259 0.6249 -0.2440 0.039 Uiso 1 1 calc R
H1B H -0.0923 0.7425 -0.2520 0.039 Uiso 1 1 calc R
C2 C -0.1779(3) 0.7647(6) -0.2330(4) 0.0262(17) Uani 1 1 d .
C3 C -0.2361(4) 0.7050(6) -0.2401(4) 0.0240(16) Uani 1 1 d .
C4 C -0.2937(4) 0.7655(6) -0.2501(4) 0.0277(17) Uani 1 1 d .
C5 C -0.2963(3) 0.8839(7) -0.2567(4) 0.0275(17) Uani 1 1 d .
C6 C -0.2399(4) 0.9425(6) -0.2536(4) 0.0284(18) Uani 1 1 d .
C7 C -0.1796(4) 0.8854(6) -0.2395(4) 0.0285(17) Uani 1 1 d .
C8 C -0.1166(4) 0.9460(7) -0.2327(5) 0.041(2) Uani 1 1 d .
H8A H -0.1161 1.0226 -0.2101 0.050 Uiso 1 1 calc R
H8B H -0.0775 0.9036 -0.1952 0.050 Uiso 1 1 calc R
C9 C -0.1086(5) 0.9593(9) -0.3091(6) 0.058(3) Uani 1 1 d .
H9A H -0.1092 0.8840 -0.3323 0.088 Uiso 1 1 calc R
H9B H -0.0658 0.9970 -0.2991 0.088 Uiso 1 1 calc R
H9C H -0.1455 1.0054 -0.3457 0.088 Uiso 1 1 calc R
C10 C -0.3609(4) 0.9470(7) -0.2698(5) 0.038(2) Uani 1 1 d .
H10A H -0.3995 0.8963 -0.2982 0.046 Uiso 1 1 calc R
H10B H -0.3648 1.0142 -0.3037 0.046 Uiso 1 1 calc R
C11 C -0.3643(5) 0.9862(8) -0.1930(5) 0.051(2) Uani 1 1 d .
H11A H -0.3639 0.9196 -0.1609 0.076 Uiso 1 1 calc R
H11B H -0.4056 1.0296 -0.2049 0.076 Uiso 1 1 calc R
H11C H -0.3255 1.0345 -0.1639 0.076 Uiso 1 1 calc R
C12 C -0.2359(4) 0.5752(6) -0.2384(5) 0.037(2) Uani 1 1 d .
H12A H -0.2096 0.5472 -0.2676 0.044 Uiso 1 1 calc R
H12B H -0.2826 0.5481 -0.2669 0.044 Uiso 1 1 calc R
C13 C -0.2075(4) 0.5223(7) -0.1561(6) 0.053(3) Uani 1 1 d .
H13A H -0.1593 0.5379 -0.1303 0.080 Uiso 1 1 calc R
H13B H -0.2148 0.4397 -0.1604 0.080 Uiso 1 1 calc R
H13C H -0.2300 0.5551 -0.1246 0.080 Uiso 1 1 calc R
C14 C -0.3547(3) 0.7034(7) -0.2490(4) 0.0295(18) Uani 1 1 d .
H14A H -0.3400 0.6293 -0.2222 0.035 Uiso 1 1 calc R
H14B H -0.3735 0.7487 -0.2177 0.035 Uiso 1 1 calc R
C15 C -0.4715(4) 0.6680(8) -0.3340(5) 0.043(2) Uani 1 1 d .
H15 H -0.4804 0.6717 -0.2879 0.051 Uiso 1 1 calc R
C16 C -0.5222(4) 0.6475(9) -0.4064(5) 0.057(3) Uani 1 1 d .
H16 H -0.5667 0.6385 -0.4102 0.068 Uiso 1 1 calc R
C17 C -0.5103(4) 0.6400(9) -0.4724(5) 0.053(3) Uani 1 1 d .
H17 H -0.5460 0.6256 -0.5221 0.064 Uiso 1 1 calc R
C18 C -0.4449(4) 0.6534(8) -0.4669(5) 0.049(2) Uani 1 1 d .
C19 C -0.3941(4) 0.6750(8) -0.3927(4) 0.040(2) Uani 1 1 d .
H19 H -0.3491 0.6841 -0.3872 0.048 Uiso 1 1 calc R
C20 C -0.2429(4) 1.0715(6) -0.2653(4) 0.0359(19) Uani 1 1 d .
H20A H -0.2722 1.1045 -0.2415 0.043 Uiso 1 1 calc R
H20B H -0.1974 1.1034 -0.2369 0.043 Uiso 1 1 calc R
C21 C -0.2767(4) 1.2188(9) -0.3651(6) 0.060(3) Uani 1 1 d .
H21 H -0.2689 1.2720 -0.3237 0.072 Uiso 1 1 calc R
C22 C -0.2973(4) 1.2544(9) -0.4449(8) 0.066(3) Uani 1 1 d .
C23 C -0.3098(6) 1.1736(15) -0.5024(8) 0.091(4) Uani 1 1 d .
H23 H -0.3262 1.1998 -0.5554 0.109 Uiso 1 1 calc R
C24 C -0.3013(6) 1.0638(12) -0.4913(9) 0.102(5) Uani 1 1 d .
H24 H -0.3080 1.0112 -0.5328 0.123 Uiso 1 1 calc R
C25 C -0.2808(5) 1.0300(10) -0.4096(6) 0.066(3) Uani 1 1 d .
H25 H -0.2755 0.9513 -0.3967 0.080 Uiso 1 1 calc R
C26 C -0.0057(4) 0.6444(7) -0.1252(5) 0.0352(19) Uani 1 1 d .
H26 H 0.0036 0.6204 -0.1687 0.042 Uiso 1 1 calc R
C27 C 0.0409(4) 0.6302(8) -0.0503(5) 0.046(2) Uani 1 1 d .
H4 H 0.0828 0.5962 -0.0420 0.056 Uiso 1 1 calc R
C28 C 0.0285(4) 0.6638(8) 0.0134(5) 0.051(2) Uani 1 1 d .
H28 H 0.0609 0.6519 0.0656 0.061 Uiso 1 1 calc R
C29 C -0.0325(4) 0.7159(8) 0.0001(5) 0.045(2) Uani 1 1 d .
C30 C -0.0786(4) 0.7278(7) -0.0767(4) 0.037(2) Uani 1 1 d .
H30 H -0.1208 0.7616 -0.0866 0.045 Uiso 1 1 calc R
C31 C 0.1463(6) 0.9028(10) 0.0059(7) 0.082(4) Uani 1 1 d .
H31A H 0.1737 0.9660 -0.0006 0.099 Uiso 1 1 calc R
H31B H 0.1244 0.8641 -0.0457 0.099 Uiso 1 1 calc R
O1S O -0.4648(5) 0.5161(10) -0.1190(7) 0.047(3) Uiso 0.50 1 d P
H1 H -0.396(3) 0.638(5) -0.521(4) 0.001(18) Uiso 1 1 d .
H2 H -0.460(4) 0.627(7) -0.579(6) 0.05(3) Uiso 1 1 d .
O2S O -0.4956(18) 0.462(2) 0.0110(19) 0.167(10) Uiso 0.50 1 d P
C2S C -0.562(2) 0.446(3) -0.010(2) 0.151(14) Uiso 0.50 1 d P
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 '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
F6 P1 F1 91.7(4) . .
F6 P1 F3 177.9(4) . .
F1 P1 F3 90.3(4) . .
F6 P1 F5 88.9(3) . .
F1 P1 F5 91.3(3) . .
F3 P1 F5 91.8(3) . .
F6 P1 F2 90.3(3) . .
F1 P1 F2 89.4(3) . .
F3 P1 F2 89.0(3) . .
F5 P1 F2 178.9(3) . .
F6 P1 F4 89.6(4) . .
F1 P1 F4 178.4(4) . .
F3 P1 F4 88.4(4) . .
F5 P1 F4 89.8(3) . .
F2 P1 F4 89.6(3) . .
F7 P2 F8 90.2(3) . .
F7 P2 F9 90.2(3) . .
F8 P2 F9 89.7(4) . .
F7 P2 F10 90.4(3) . .
F8 P2 F10 91.0(3) . .
F9 P2 F10 179.1(3) . .
F7 P2 F11 90.7(3) . .
F8 P2 F11 178.8(4) . .
F9 P2 F11 89.6(3) . .
F10 P2 F11 89.8(3) . .
F7 P2 F12 179.6(3) . .
F8 P2 F12 90.2(3) . .
F9 P2 F12 89.8(3) . .
F10 P2 F12 89.6(3) . .
F11 P2 F12 88.9(3) . .
F14 P3 F18 96.0(5) . .
F14 P3 F17 91.0(4) . .
F18 P3 F17 172.3(5) . .
F14 P3 F13 91.6(4) . .
F18 P3 F13 89.9(4) . .
F17 P3 F13 93.1(4) . .
F14 P3 F15 89.4(5) . .
F18 P3 F15 89.2(4) . .
F17 P3 F15 87.6(4) . .
F13 P3 F15 178.8(4) . .
F14 P3 F16 177.6(5) . .
F18 P3 F16 86.4(5) . .
F17 P3 F16 86.6(4) . .
F13 P3 F16 88.5(4) . .
F15 P3 F16 90.6(5) . .
C19 N1 C15 122.5(6) . .
C19 N1 C14 120.6(6) . .
C15 N1 C14 116.8(6) . .
C30 N2 C26 120.6(6) . .
C30 N2 C1 123.2(6) . .
C26 N2 C1 116.2(6) . .
C21 N3 C25 122.2(9) . .
C21 N3 C20 116.1(8) . .
C25 N3 C20 121.6(7) . .
N2 C1 C2 114.3(6) . .
C3 C2 C7 119.7(6) . .
C3 C2 C1 121.1(6) . .
C7 C2 C1 119.1(7) . .
C4 C3 C2 119.4(6) . .
C4 C3 C12 120.5(7) . .
C2 C3 C12 120.1(6) . .
C3 C4 C5 121.5(7) . .
C3 C4 C14 120.1(7) . .
C5 C4 C14 118.3(7) . .
C6 C5 C4 119.1(7) . .
C6 C5 C10 120.9(7) . .
C4 C5 C10 120.0(7) . .
C5 C6 C7 121.2(7) . .
C5 C6 C20 119.9(7) . .
C7 C6 C20 118.9(7) . .
C6 C7 C2 118.9(7) . .
C6 C7 C8 122.9(7) . .
C2 C7 C8 118.2(7) . .
C9 C8 C7 114.8(7) . .
C5 C10 C11 112.8(6) . .
C3 C12 C13 115.0(7) . .
N1 C14 C4 113.8(6) . .
N1 C15 C16 118.6(7) . .
C17 C16 C15 121.5(7) . .
C16 C17 C18 119.3(8) . .
N5 C18 C17 121.7(8) . .
N5 C18 C19 120.0(8) . .
C17 C18 C19 118.4(8) . .
N1 C19 C18 119.8(7) . .
N3 C20 C6 113.5(6) . .
N3 C21 C22 116.9(11) . .
N4 C22 C23 122.7(13) . .
N4 C22 C21 118.3(13) . .
C23 C22 C21 119.0(10) . .
C24 C23 C22 126.1(13) . .
C23 C24 C25 113.6(14) . .
N3 C25 C24 122.0(11) . .
N2 C26 C27 119.8(8) . .
C26 C27 C28 121.1(8) . .
C27 C28 C29 118.8(8) . .
N6 C29 C30 120.4(8) . .
N6 C29 C28 121.3(8) . .
C30 C29 C28 118.3(8) . .
N2 C30 C29 121.5(7) . .
Cl2 C31 Cl1 112.9(7) . .
O2S O2S C2S 90(5) 3_465 .
O2S O2S C2S 54(3) 3_465 3_465
C2S O2S C2S 144(2) . 3_465
O2S C2S O2S 36(2) . 3_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C31 1.727(13) .
Cl2 C31 1.726(12) .
P1 F6 1.573(6) .
P1 F1 1.574(6) .
P1 F3 1.577(6) .
P1 F5 1.585(5) .
P1 F2 1.590(5) .
P1 F4 1.591(6) .
P2 F7 1.584(6) .
P2 F8 1.585(5) .
P2 F9 1.587(6) .
P2 F10 1.588(6) .
P2 F11 1.593(5) .
P2 F12 1.595(5) .
P3 F14 1.540(7) .
P3 F18 1.555(6) .
P3 F17 1.582(6) .
P3 F13 1.585(6) .
P3 F15 1.587(6) .
P3 F16 1.607(7) .
N1 C19 1.332(9) .
N1 C15 1.347(9) .
N1 C14 1.505(9) .
N2 C30 1.335(9) .
N2 C26 1.351(9) .
N2 C1 1.497(9) .
N3 C21 1.334(11) .
N3 C25 1.355(12) .
N3 C20 1.514(10) .
N4 C22 1.322(14) .
N5 C18 1.353(12) .
N6 C29 1.347(11) .
C1 C2 1.505(10) .
C2 C3 1.408(10) .
C2 C7 1.422(10) .
C3 C4 1.389(10) .
C3 C12 1.525(10) .
C4 C5 1.396(10) .
C4 C14 1.522(10) .
C5 C6 1.389(10) .
C5 C10 1.522(10) .
C6 C7 1.403(10) .
C6 C20 1.527(10) .
C7 C8 1.506(10) .
C8 C9 1.501(12) .
C10 C11 1.524(11) .
C12 C13 1.528(11) .
C15 C16 1.370(11) .
C16 C17 1.352(12) .
C17 C18 1.395(11) .
C18 C19 1.397(11) .
C21 C22 1.423(14) .
C22 C23 1.369(17) .
C23 C24 1.307(18) .
C24 C25 1.448(15) .
C26 C27 1.358(11) .
C27 C28 1.370(12) .
C28 C29 1.393(12) .
C29 C30 1.378(11) .
O2S O2S 0.97(5) 3_465
O2S C2S 1.35(5) .
O2S C2S 1.66(5) 3_465
C2S O2S 1.66(5) 3_465
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
N4 H4A F10 0.88 2.57 2.906(13) 103.4 1_565
N6 H6A F7 0.88 2.31 3.120(10) 152.8 4_576
N6 H6B F4 0.88 2.08 2.934(10) 162.8 .
N5 H1 F10 0.70(6) 2.49(6) 3.191(12) 176(7) .
N5 H2 F14 0.90(9) 2.16(10) 3.025(11) 160(8) 3_464
