#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/52/1505286.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_1505286
loop_
_publ_author_name
'Li, Liwei'
'Clarkson, Guy J.'
_publ_section_title
;
 New bis(benzimidazole) cations for threading through dibenzo-24-crown-8.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              497
_journal_page_last               500
_journal_paper_doi               10.1021/ol062912x
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C44 H54 F12 N6 O8 P2'
_chemical_formula_weight         1084.87
_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                 91.924(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.050(2)
_cell_length_b                   14.681(3)
_cell_length_c                   13.807(3)
_cell_measurement_reflns_used    5107
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.95
_cell_volume                     2441.2(8)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       'ω 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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12082
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_correction_T_min  0.7011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5709
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0609
_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)+(0.0688P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                3026
_reflns_number_total             5709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol062912xsi20061229_041259.cif
_cod_data_source_block           ll2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2441.1(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1505286
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N101 N 0.5020(2) 0.44891(16) 0.29296(16) 0.0371(6) Uani 1 1 d . . .
H101 H 0.571(3) 0.449(2) 0.283(2) 0.056 Uiso 1 1 d . . .
C102 C 0.4198(2) 0.44340(18) 0.22019(19) 0.0359(6) Uani 1 1 d . . .
C103 C 0.4240(3) 0.4431(2) 0.1200(2) 0.0480(8) Uani 1 1 d . . .
H10A H 0.4916 0.4474 0.0882 0.058 Uiso 1 1 calc R . .
C104 C 0.3236(3) 0.4360(2) 0.0692(2) 0.0494(8) Uani 1 1 d . . .
H10B H 0.3229 0.4348 0.0011 0.059 Uiso 1 1 calc R . .
C105 C 0.2222(3) 0.4307(2) 0.1170(2) 0.0484(8) Uani 1 1 d . . .
H10C H 0.1555 0.4266 0.0798 0.058 Uiso 1 1 calc R . .
C106 C 0.2182(2) 0.43120(19) 0.2160(2) 0.0425(7) Uani 1 1 d . . .
H10D H 0.1505 0.4277 0.2478 0.051 Uiso 1 1 calc R . .
C107 C 0.3201(2) 0.43729(17) 0.26751(18) 0.0336(6) Uani 1 1 d . . .
N108 N 0.34680(19) 0.43886(15) 0.36575(16) 0.0350(5) Uani 1 1 d . . .
H108 H 0.301(3) 0.435(2) 0.416(2) 0.053 Uiso 1 1 d . . .
C109 C 0.4557(2) 0.44641(17) 0.37949(19) 0.0329(6) Uani 1 1 d . . .
C110 C 0.5157(2) 0.45556(18) 0.47450(18) 0.0365(7) Uani 1 1 d . . .
H11A H 0.5959 0.4548 0.4648 0.044 Uiso 1 1 calc R . .
H11B H 0.4976 0.4036 0.5157 0.044 Uiso 1 1 calc R . .
C201 C 0.1541(2) 0.4438(2) 0.5748(2) 0.0460(8) Uani 1 1 d . . .
H20A H 0.1397 0.4329 0.6433 0.055 Uiso 1 1 calc R . .
H20B H 0.0965 0.4128 0.5353 0.055 Uiso 1 1 calc R . .
O202 O 0.26226(15) 0.40955(13) 0.55201(13) 0.0394(5) Uani 1 1 d . . .
C203 C 0.2776(2) 0.31558(19) 0.5788(2) 0.0406(7) Uani 1 1 d . . .
H20C H 0.3258 0.2860 0.5325 0.049 Uiso 1 1 calc R . .
H20D H 0.2057 0.2844 0.5759 0.049 Uiso 1 1 calc R . .
C204 C 0.3286(2) 0.3066(2) 0.6793(2) 0.0407(7) Uani 1 1 d . . .
H20E H 0.2930 0.3493 0.7232 0.049 Uiso 1 1 calc R . .
H20F H 0.3176 0.2447 0.7036 0.049 Uiso 1 1 calc R . .
O205 O 0.44562(15) 0.32622(13) 0.67614(13) 0.0413(5) Uani 1 1 d . . .
C206 C 0.5031(2) 0.31903(18) 0.7632(2) 0.0377(7) Uani 1 1 d . . .
C207 C 0.4538(3) 0.3022(2) 0.8515(2) 0.0446(7) Uani 1 1 d . . .
H20G H 0.3765 0.2938 0.8535 0.054 Uiso 1 1 calc R . .
C208 C 0.5187(3) 0.2979(2) 0.9362(2) 0.0492(8) Uani 1 1 d . . .
H20H H 0.4851 0.2861 0.9954 0.059 Uiso 1 1 calc R . .
C209 C 0.6308(3) 0.3106(2) 0.9344(2) 0.0500(8) Uani 1 1 d . . .
H20I H 0.6736 0.3098 0.9926 0.060 Uiso 1 1 calc R . .
C210 C 0.6816(2) 0.3248(2) 0.8475(2) 0.0446(7) Uani 1 1 d . . .
H21A H 0.7592 0.3316 0.8469 0.053 Uiso 1 1 calc R . .
O212 O 0.66389(15) 0.34419(14) 0.67221(13) 0.0442(5) Uani 1 1 d . . .
C211 C 0.6201(2) 0.32899(19) 0.7614(2) 0.0383(7) Uani 1 1 d . . .
C213 C 0.7837(2) 0.3386(2) 0.6708(2) 0.0434(7) Uani 1 1 d . . .
H21B H 0.8084 0.2793 0.6961 0.052 Uiso 1 1 calc R . .
H21C H 0.8167 0.3862 0.7123 0.052 Uiso 1 1 calc R . .
C214 C 0.8210(3) 0.3501(2) 0.5698(2) 0.0476(8) Uani 1 1 d . . .
H21D H 0.8958 0.3247 0.5643 0.057 Uiso 1 1 calc R . .
H21E H 0.7709 0.3169 0.5249 0.057 Uiso 1 1 calc R . .
O215 O 0.82182(16) 0.44411(13) 0.54439(13) 0.0435(5) Uani 1 1 d . . .
C216 C 0.8473(3) 0.4573(2) 0.4457(2) 0.0454(8) Uani 1 1 d . . .
H21F H 0.7924 0.4261 0.4036 0.054 Uiso 1 1 calc R . .
H21G H 0.9207 0.4321 0.4333 0.054 Uiso 1 1 calc R . .
N01 N 0.7187(2) 0.4420(2) 0.2081(2) 0.0704(9) Uani 1 1 d . . .
C02 C 0.7978(3) 0.4310(2) 0.1702(2) 0.0546(8) Uani 1 1 d . . .
C03 C 0.9023(3) 0.4155(3) 0.1218(3) 0.0822(13) Uani 1 1 d . . .
H03A H 0.9426 0.4726 0.1177 0.123 Uiso 1 1 calc R . .
H03B H 0.8868 0.3921 0.0571 0.123 Uiso 1 1 calc R . .
H03C H 0.9469 0.3718 0.1586 0.123 Uiso 1 1 calc R . .
P10 P 1.05520(6) 0.29018(6) -0.13821(6) 0.0442(2) Uani 1 1 d D . .
F11 F 1.0718(2) 0.2905(2) -0.25051(15) 0.0914(10) Uani 0.966(4) 1 d P A 1
F12 F 1.0399(2) 0.28799(18) -0.02461(15) 0.0797(8) Uani 0.966(4) 1 d P A 1
F13 F 0.9731(2) 0.37429(16) -0.1473(2) 0.0962(11) Uani 0.966(4) 1 d P A 1
F14 F 1.1366(2) 0.20693(17) -0.12655(19) 0.0960(10) Uani 0.966(4) 1 d P A 1
F15 F 1.15677(19) 0.3570(2) -0.1218(2) 0.0898(10) Uani 0.966(4) 1 d P A 1
F16 F 0.9520(2) 0.22415(17) -0.1549(2) 0.0854(9) Uani 0.966(4) 1 d P A 1
F11A F 1.131(4) 0.247(4) -0.217(3) 0.11(3) Uiso 0.034(4) 1 d PD A 2
F12A F 0.983(4) 0.331(3) -0.055(3) 0.059(19) Uiso 0.034(4) 1 d PD A 2
F13A F 0.953(4) 0.235(4) -0.181(4) 0.11(3) Uiso 0.034(4) 1 d PD A 2
F14A F 1.158(3) 0.346(4) -0.098(4) 0.12(3) Uiso 0.034(4) 1 d PD A 2
F15A F 1.086(5) 0.208(3) -0.068(4) 0.12(3) Uiso 0.034(4) 1 d PD A 2
F16A F 1.027(4) 0.371(2) -0.213(3) 0.039(15) Uiso 0.034(4) 1 d PD A 2
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'
P P 0.1023 0.0942 '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
C109 N101 C102 109.6(2) . .
C109 N101 H101 126(2) . .
C102 N101 H101 124(2) . .
C103 C102 N101 132.3(3) . .
C103 C102 C107 122.0(3) . .
N101 C102 C107 105.7(2) . .
C104 C103 C102 116.5(3) . .
C104 C103 H10A 121.8 . .
C102 C103 H10A 121.8 . .
C103 C104 C105 121.7(3) . .
C103 C104 H10B 119.2 . .
C105 C104 H10B 119.2 . .
C106 C105 C104 121.8(3) . .
C106 C105 H10C 119.1 . .
C104 C105 H10C 119.1 . .
C105 C106 C107 116.6(3) . .
C105 C106 H10D 121.7 . .
C107 C106 H10D 121.7 . .
N108 C107 C102 106.4(2) . .
N108 C107 C106 132.0(3) . .
C102 C107 C106 121.5(3) . .
C109 N108 C107 109.8(2) . .
C109 N108 H108 121.9(19) . .
C107 N108 H108 128.3(19) . .
N108 C109 N101 108.4(2) . .
N108 C109 C110 125.9(2) . .
N101 C109 C110 125.6(2) . .
C109 C110 C110 111.2(3) . 3_666
C109 C110 H11A 109.4 . .
C110 C110 H11A 109.4 3_666 .
C109 C110 H11B 109.4 . .
C110 C110 H11B 109.4 3_666 .
H11A C110 H11B 108.0 . .
O202 C201 C216 107.7(2) . 3_666
O202 C201 H20A 110.2 . .
C216 C201 H20A 110.2 3_666 .
O202 C201 H20B 110.2 . .
C216 C201 H20B 110.2 3_666 .
H20A C201 H20B 108.5 . .
C203 O202 C201 112.8(2) . .
O202 C203 C204 111.5(2) . .
O202 C203 H20C 109.3 . .
C204 C203 H20C 109.3 . .
O202 C203 H20D 109.3 . .
C204 C203 H20D 109.3 . .
H20C C203 H20D 108.0 . .
O205 C204 C203 108.9(2) . .
O205 C204 H20E 109.9 . .
C203 C204 H20E 109.9 . .
O205 C204 H20F 109.9 . .
C203 C204 H20F 109.9 . .
H20E C204 H20F 108.3 . .
C206 O205 C204 115.1(2) . .
O205 C206 C207 124.1(3) . .
O205 C206 C211 116.8(2) . .
C207 C206 C211 119.1(2) . .
C208 C207 C206 120.0(3) . .
C208 C207 H20G 120.0 . .
C206 C207 H20G 120.0 . .
C209 C208 C207 120.6(3) . .
C209 C208 H20H 119.7 . .
C207 C208 H20H 119.7 . .
C208 C209 C210 120.3(3) . .
C208 C209 H20I 119.9 . .
C210 C209 H20I 119.9 . .
C211 C210 C209 120.9(3) . .
C211 C210 H21A 119.5 . .
C209 C210 H21A 119.5 . .
C211 O212 C213 114.6(2) . .
O212 C211 C210 124.6(3) . .
O212 C211 C206 116.4(2) . .
C210 C211 C206 119.0(3) . .
O212 C213 C214 109.8(2) . .
O212 C213 H21B 109.7 . .
C214 C213 H21B 109.7 . .
O212 C213 H21C 109.7 . .
C214 C213 H21C 109.7 . .
H21B C213 H21C 108.2 . .
O215 C214 C213 110.2(2) . .
O215 C214 H21D 109.6 . .
C213 C214 H21D 109.6 . .
O215 C214 H21E 109.6 . .
C213 C214 H21E 109.6 . .
H21D C214 H21E 108.1 . .
C216 O215 C214 111.8(2) . .
O215 C216 C201 108.5(2) . 3_666
O215 C216 H21F 110.0 . .
C201 C216 H21F 110.0 3_666 .
O215 C216 H21G 110.0 . .
C201 C216 H21G 110.0 3_666 .
H21F C216 H21G 108.4 . .
N01 C02 C03 179.1(4) . .
C02 C03 H03A 109.5 . .
C02 C03 H03B 109.5 . .
H03A C03 H03B 109.5 . .
C02 C03 H03C 109.5 . .
H03A C03 H03C 109.5 . .
H03B C03 H03C 109.5 . .
F11 P10 F14 90.24(14) . .
F11 P10 F14A 103(2) . .
F14 P10 F14A 84(2) . .
F11 P10 F13A 76(2) . .
F14 P10 F13A 97(2) . .
F14A P10 F13A 178(2) . .
F11 P10 F15 90.94(14) . .
F14 P10 F15 89.45(15) . .
F14A P10 F15 13(2) . .
F13A P10 F15 165(2) . .
F11 P10 F11A 39(2) . .
F14 P10 F11A 52(2) . .
F14A P10 F11A 89.5(19) . .
F13A P10 F11A 89.7(19) . .
F15 P10 F11A 84(2) . .
F11 P10 F12A 144(2) . .
F14 P10 F12A 125(2) . .
F14A P10 F12A 89.4(18) . .
F13A P10 F12A 91.5(19) . .
F15 P10 F12A 95.8(18) . .
F11A P10 F12A 177(2) . .
F11 P10 F15A 125(2) . .
F14 P10 F15A 38(2) . .
F14A P10 F15A 91.0(19) . .
F13A P10 F15A 90.2(18) . .
F15 P10 F15A 103(2) . .
F11A P10 F15A 89.0(19) . .
F12A P10 F15A 88.4(19) . .
F11 P10 F13 91.07(15) . .
F14 P10 F13 178.68(15) . .
F14A P10 F13 96(2) . .
F13A P10 F13 84(2) . .
F15 P10 F13 90.33(15) . .
F11A P10 F13 129(2) . .
F12A P10 F13 53(2) . .
F15A P10 F13 141(2) . .
F11 P10 F12 178.86(15) . .
F14 P10 F12 88.63(13) . .
F14A P10 F12 77(2) . .
F13A P10 F12 104(2) . .
F15 P10 F12 89.19(14) . .
F11A P10 F12 140(2) . .
F12A P10 F12 37(2) . .
F15A P10 F12 54(2) . .
F13 P10 F12 90.06(14) . .
F11 P10 F16 89.07(14) . .
F14 P10 F16 91.34(16) . .
F14A P10 F16 167(2) . .
F13A P10 F16 15(2) . .
F15 P10 F16 179.21(16) . .
F11A P10 F16 97(2) . .
F12A P10 F16 83.7(18) . .
F15A P10 F16 78(2) . .
F13 P10 F16 88.88(14) . .
F12 P10 F16 90.83(14) . .
F11 P10 F16A 52.3(18) . .
F14 P10 F16A 139.2(19) . .
F14A P10 F16A 89.3(18) . .
F13A P10 F16A 89.4(18) . .
F15 P10 F16A 77.2(16) . .
F11A P10 F16A 88.0(19) . .
F12A P10 F16A 95(2) . .
F15A P10 F16A 177(2) . .
F13 P10 F16A 42.0(19) . .
F12 P10 F16A 128.8(18) . .
F16 P10 F16A 102.2(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N101 C109 1.336(3) .
N101 C102 1.390(3) .
N101 H101 0.85(3) .
C102 C103 1.386(4) .
C102 C107 1.390(4) .
C103 C104 1.381(4) .
C103 H10A 0.9400 .
C104 C105 1.411(4) .
C104 H10B 0.9400 .
C105 C106 1.370(4) .
C105 H10C 0.9400 .
C106 C107 1.401(4) .
C106 H10D 0.9400 .
C107 N108 1.384(3) .
N108 C109 1.324(3) .
N108 H108 0.90(3) .
C109 C110 1.483(4) .
C110 C110 1.536(5) 3_666
C110 H11A 0.9800 .
C110 H11B 0.9800 .
C201 O202 1.442(3) .
C201 C216 1.480(4) 3_666
C201 H20A 0.9800 .
C201 H20B 0.9800 .
O202 C203 1.439(3) .
C203 C204 1.504(4) .
C203 H20C 0.9800 .
C203 H20D 0.9800 .
C204 O205 1.441(3) .
C204 H20E 0.9800 .
C204 H20F 0.9800 .
O205 C206 1.371(3) .
C206 C207 1.397(4) .
C206 C211 1.418(4) .
C207 C208 1.387(4) .
C207 H20G 0.9400 .
C208 C209 1.365(4) .
C208 H20H 0.9400 .
C209 C210 1.382(4) .
C209 H20I 0.9400 .
C210 C211 1.381(4) .
C210 H21A 0.9400 .
O212 C211 1.374(3) .
O212 C213 1.447(3) .
C213 C214 1.490(4) .
C213 H21B 0.9800 .
C213 H21C 0.9800 .
C214 O215 1.424(3) .
C214 H21D 0.9800 .
C214 H21E 0.9800 .
O215 C216 1.419(3) .
C216 C201 1.480(4) 3_666
C216 H21F 0.9800 .
C216 H21G 0.9800 .
N01 C02 1.115(4) .
C02 C03 1.463(5) .
C03 H03A 0.9700 .
C03 H03B 0.9700 .
C03 H03C 0.9700 .
P10 F11 1.570(2) .
P10 F14 1.572(2) .
P10 F14A 1.574(18) .
P10 F13A 1.575(18) .
P10 F15 1.579(2) .
P10 F11A 1.580(19) .
P10 F12A 1.580(18) .
P10 F15A 1.581(19) .
P10 F13 1.585(2) .
P10 F12 1.586(2) .
P10 F16 1.587(2) .
P10 F16A 1.601(18) .
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
N101 H101 N01 0.85(3) 2.09(3) 2.899(4) 159(3) .
N108 H108 O202 0.90(3) 1.99(3) 2.831(3) 155(3) .
C110 H11B O205 0.98 2.59 3.497(3) 154.7 .
C110 H11A O215 0.98 2.91 3.785(3) 149.8 .
C03 H03B F12 0.97 2.67 3.250(4) 118.5 .
C03 H03B F12A 0.97 2.16 2.94(2) 135.8 .
N108 H108 O215 0.90(3) 2.38(3) 2.965(3) 123(2) 3_666
C110 H11A O202 0.98 2.64 3.359(3) 130.3 3_666
