#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/45/4114585.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_4114585
loop_
_publ_author_name
'Ikuko Katsuki'
'Yuri Motoda'
'Yukinari Sunatsuki'
'Naohide Matsumoto'
'Toshio Nakashima'
'Masaaki Kojima'
_publ_contact_author_address
;
Department of Chemistry, Faculty of Science, Kumamoto University, 
Kurokami 2-39-1, Kumamoto 860-8555, Japan
;
_publ_contact_author_email       ' naohide@aster.sci.kumamoto-u.ac.jp'
_publ_contact_author_fax         ' +81-96-342-3390'
_publ_contact_author_name        'Naohide Matsumoto'
_publ_contact_author_phone       ' +81-96-342-3390'
_publ_section_title
;
 Spontaneous Resolution Induced by Self-Organization of Chiral
 Self-Complementary Cobalt(III) Complexes with Achiral Tripod-Type Ligands
 Containing Three Imidazole Groups
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              629
_journal_page_last               640
_journal_paper_doi               10.1021/ja0123960
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C21 H28.5 Cl1.5 Co N10 O6'
_chemical_formula_weight         629.13
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   15.285(1)
_cell_length_b                   15.2855
_cell_length_c                   39.656(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      19.2
_cell_measurement_theta_min      18.0
_cell_volume                     8023.9(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution    'SIR92 (Altomare, et. al. 1993)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.06619
_diffrn_orient_matrix_UB_12      0.01339
_diffrn_orient_matrix_UB_13      -0.00948
_diffrn_orient_matrix_UB_21      0.02527
_diffrn_orient_matrix_UB_22      0.07427
_diffrn_orient_matrix_UB_23      0.00063
_diffrn_orient_matrix_UB_31      0.02620
_diffrn_orient_matrix_UB_32      0.00342
_diffrn_orient_matrix_UB_33      0.02336
_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  0.03343
_diffrn_reflns_av_sigmaI/netI    0.057
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            4392
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        1.58
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   '\y scans (North,Phillips & Matthews, 1968)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3900.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.47
_refine_ls_extinction_coef       0.000000051(2)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.951
_refine_ls_goodness_of_fit_ref   1.950
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3099
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.3000
_refine_ls_shift/su_mean         0.0154
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00001|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0320
_refine_ls_wR_factor_ref         0.0320
_reflns_number_gt                3099
_reflns_number_total             4107
_reflns_threshold_expression     I>2.00σ(I)
_cod_data_source_file            ja0123960_7.cif
_cod_data_source_block           '_comehalfdeprotoClO_______'
_cod_original_cell_volume        8024.1(5)
_cod_original_sg_symbol_H-M      'R -3 '
_cod_original_formula_sum        'C21 H28.50 Cl1.50 Co N10 O6 '
_cod_database_code               4114585
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
'   -y,   +x-y,   +z'
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
'   -x+y,   -x,   +z'
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
'   -x,   -y,   -z'
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
'   +y,   -x+y,   -z'
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
'   +x-y,   +x,   -z'
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
Co(1) 0.3333 0.6667 0.04167(1) 0.02439(6) 0.333 S Uani d
Co(2) 1.0000 1.0000 0.13256(1) 0.02597(6) 0.333 S Uani d
Cl(1) 0.67354(4) 0.69174(5) -0.04240(2) 0.0491(2) 1.000 . Uani d
O(1) 0.6584(1) 0.7741(1) -0.05115(4) 0.0659(6) 1.000 . Uani d
O(2) 0.7402(2) 0.6859(2) -0.06556(6) 0.1069(9) 1.000 . Uani d
O(3) 0.7177(2) 0.7100(2) -0.00984(5) 0.1022(9) 1.000 . Uani d
O(4) 0.5808(1) 0.6001(1) -0.04205(6) 0.0992(8) 1.000 . Uani d
N(1) 0.3333 0.6667 -0.04835(7) 0.0349(5) 0.333 S Uani d
N(2) 0.4552(1) 0.7474(1) 0.01519(4) 0.0277(4) 1.000 . Uani d
N(3) 0.4211(1) 0.6328(1) 0.06702(4) 0.0290(5) 1.000 . Uani d
N(4) 0.5127(2) 0.5847(2) 0.09498(5) 0.0448(6) 1.000 . Uani d
N(5) 1.0000 1.0000 0.04502(8) 0.0413(5) 0.333 S Uani d
N(6) 0.9537(1) 1.0777(1) 0.10631(4) 0.0310(5) 1.000 . Uani d
N(7) 0.8776(1) 0.9613(1) 0.15829(4) 0.0307(5) 1.000 . Uani d
N(8) 0.7387(1) 0.9121(1) 0.18933(4) 0.0472(6) 1.000 . Uani d
C(1) 0.4328(2) 0.7530(2) -0.04673(5) 0.0371(6) 1.000 . Uani d
C(2) 0.4651(2) 0.8123(2) -0.01366(5) 0.0335(6) 1.000 . Uani d
C(3) 0.5317(2) 0.7424(2) 0.02509(5) 0.0344(6) 1.000 . Uani d
C(4) 0.5166(1) 0.6773(1) 0.05299(5) 0.0331(6) 1.000 . Uani d
C(5) 0.5724(2) 0.6467(2) 0.07035(6) 0.0451(7) 1.000 . Uani d
C(6) 0.4213(2) 0.5769(1) 0.09264(5) 0.0343(6) 1.000 . Uani d
C(7) 0.3381(2) 0.5146(2) 0.11625(7) 0.0535(9) 1.000 . Uani d
C(8) 0.9819(2) 1.0833(2) 0.04405(5) 0.0440(7) 1.000 . Uani d
C(9) 1.0053(2) 1.1433(2) 0.07723(5) 0.0387(7) 1.000 . Uani d
C(10) 0.8713(2) 1.0709(2) 0.11746(5) 0.0367(6) 1.000 . Uani d
C(11) 0.8256(2) 1.0071(2) 0.14564(5) 0.0371(6) 1.000 . Uani d
C(12) 0.7413(2) 0.9761(2) 0.16518(6) 0.0516(8) 1.000 . Uani d
C(13) 0.8224(2) 0.9049(2) 0.18439(5) 0.0362(6) 1.000 . Uani d
C(14) 0.8474(2) 0.8421(2) 0.20651(6) 0.0486(8) 1.000 . Uani d
H(1) 0.527(2) 0.560(2) 0.1087(6) 0.056(8) 1.000 . Uiso d
H(2) 0.480(2) 0.732(1) -0.0502(5) 0.043(6) 1.000 . Uiso d
H(3) 0.441(1) 0.802(1) -0.0644(5) 0.038(6) 1.000 . Uiso d
H(4) 0.426(1) 0.841(1) -0.0092(4) 0.023(5) 1.000 . Uiso d
H(5) 0.531(1) 0.859(1) -0.0148(4) 0.035(6) 1.000 . Uiso d
H(6) 0.593(1) 0.779(1) 0.0143(4) 0.036(6) 1.000 . Uiso d
H(7) 0.632(2) 0.659(2) 0.0668(5) 0.041(6) 1.000 . Uiso d
H(8) 0.356(2) 0.493(2) 0.1327(7) 0.09(1) 1.000 . Uiso d
H(9) 0.311(2) 0.552(2) 0.1233(7) 0.10(1) 1.000 . Uiso d
H(10) 0.287(2) 0.465(2) 0.1059(7) 0.09(1) 1.000 . Uiso d
H(11) 1.024(1) 1.133(1) 0.0272(5) 0.037(6) 1.000 . Uiso d
H(12) 0.907(2) 1.055(2) 0.0385(6) 0.075(8) 1.000 . Uiso d
H(13) 0.983(1) 1.192(1) 0.0745(5) 0.042(6) 1.000 . Uiso d
H(14) 1.079(1) 1.183(1) 0.0822(5) 0.037(6) 1.000 . Uiso d
H(15) 0.841(2) 1.109(2) 0.1067(5) 0.050(6) 1.000 . Uiso d
H(16) 0.696(2) 0.994(2) 0.1637(5) 0.053(7) 1.000 . Uiso d
H(17) 0.795(2) 0.806(2) 0.2245(6) 0.077(8) 1.000 . Uiso d
H(18) 0.851(2) 0.790(2) 0.1946(6) 0.068(8) 1.000 . Uiso d
H(19) 0.910(2) 0.879(2) 0.2173(6) 0.073(9) 1.000 . Uiso d
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
Co 0 12 0.299 0.973
;
International Tables for Crystallography(1992, Vol. C, 
Tables 4.2.6.8 and 6.1.1.1)
;
N 0 120 0.004 0.003
'International Tables for Crystallography(1992, Vol. C, Table 6.1.1.2)'
C 0 252 0.002 0.002
'International Tables for Crystallography(1992, Vol. C, Table 6.1.1.2)'
H 0 342 0.000 0.000
'International Tables for Crystallography(1992, Vol. C, Table 6.1.1.2)'
Cl 0 18 0.132 0.159
;
International Tables for Crystallography(1992, Vol. C, 
Tables 4.2.6.8 and 6.1.1.1)
;
O 0 72 0.008 0.006
'International Tables for Crystallography(1992, Vol. C, Table 6.1.1.2)'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(2) Co(1) N(2) 93.69(9) . . . ?
N(2) Co(1) N(2) 93.69(9) . . . ?
N(2) Co(1) N(3) 83.05(9) . . . ?
N(2) Co(1) N(3) 176.54(9) . . . ?
N(2) Co(1) N(3) 87.69(9) . . . ?
N(2) Co(1) N(2) 93.69(9) 3_565 3_565 3_565 ?
N(2) Co(1) N(3) 87.69(9) 3_565 3_565 3_565 ?
N(2) Co(1) N(3) 83.05(9) 3_565 3_565 3_565 ?
N(2) Co(1) N(3) 176.54(9) 3_565 3_565 3_565 ?
N(2) Co(1) N(3) 176.54(9) 2_665 2_665 2_665 ?
N(2) Co(1) N(3) 87.69(9) 2_665 2_665 2_665 ?
N(2) Co(1) N(3) 83.05(9) 2_665 2_665 2_665 ?
N(3) Co(1) N(3) 95.63(8) . . . ?
N(3) Co(1) N(3) 95.63(8) . . . ?
N(3) Co(1) N(3) 95.63(8) 3_565 3_565 3_565 ?
N(6) Co(2) N(6) 94.38(9) . . . ?
N(6) Co(2) N(6) 94.38(9) . . . ?
N(6) Co(2) N(7) 83.05(9) . . . ?
N(6) Co(2) N(7) 87.64(9) . . . ?
N(6) Co(2) N(7) 176.85(9) . . . ?
N(6) Co(2) N(6) 94.38(9) 3_675 3_675 3_675 ?
N(6) Co(2) N(7) 176.85(9) 3_675 3_675 3_675 ?
N(6) Co(2) N(7) 83.05(9) 3_675 3_675 3_675 ?
N(6) Co(2) N(7) 87.64(9) 3_675 3_675 3_675 ?
N(6) Co(2) N(7) 87.64(9) 2_765 2_765 2_765 ?
N(6) Co(2) N(7) 176.85(9) 2_765 2_765 2_765 ?
N(6) Co(2) N(7) 83.05(9) 2_765 2_765 2_765 ?
N(7) Co(2) N(7) 95.01(9) . . . ?
N(7) Co(2) N(7) 95.01(9) . . . ?
N(7) Co(2) N(7) 95.01(9) 3_675 3_675 3_675 ?
O(1) Cl(1) O(2) 109.7(2) . . . ?
O(1) Cl(1) O(3) 108.5(2) . . . ?
O(1) Cl(1) O(4) 110.6(2) . . . ?
O(2) Cl(1) O(3) 108.5(2) . . . ?
O(2) Cl(1) O(4) 110.1(2) . . . ?
O(3) Cl(1) O(4) 109.3(2) . . . ?
C(1) N(1) C(1) 119.80(3) . . . ?
C(1) N(1) C(1) 119.80(3) . . . ?
C(1) N(1) C(1) 119.80(3) 3_565 3_565 3_565 ?
Co(1) N(2) C(2) 126.2(2) . . . ?
Co(1) N(2) C(3) 114.3(2) . . . ?
C(2) N(2) C(3) 119.5(2) . . . ?
Co(1) N(3) C(4) 111.1(2) . . . ?
Co(1) N(3) C(6) 142.3(2) . . . ?
C(4) N(3) C(6) 106.4(2) . . . ?
C(5) N(4) C(6) 108.7(3) . . . ?
C(5) N(4) H(1) 128(3) . . . no
C(6) N(4) H(1) 124(3) . . . no
C(8) N(5) C(8) 119.93(2) . . . ?
C(8) N(5) C(8) 119.93(2) . . . ?
C(8) N(5) C(8) 119.93(2) 3_675 3_675 3_675 ?
Co(2) N(6) C(9) 126.6(2) . . . ?
Co(2) N(6) C(10) 113.8(2) . . . ?
C(9) N(6) C(10) 119.6(2) . . . ?
Co(2) N(7) C(11) 111.3(2) . . . ?
Co(2) N(7) C(13) 143.2(2) . . . ?
C(11) N(7) C(13) 105.5(2) . . . ?
C(12) N(8) C(13) 105.6(2) . . . ?
N(1) C(1) C(2) 117.7(3) . . . ?
N(1) C(1) H(2) 109(2) . . . no
N(1) C(1) H(3) 110(2) . . . no
C(2) C(1) H(2) 105(2) . . . no
C(2) C(1) H(3) 106(2) . . . no
H(2) C(1) H(3) 109(2) . . . no
N(2) C(2) C(1) 112.0(2) . . . ?
N(2) C(2) H(4) 107(2) . . . no
N(2) C(2) H(5) 106(2) . . . no
C(1) C(2) H(4) 111(2) . . . no
C(1) C(2) H(5) 109(2) . . . no
H(4) C(2) H(5) 111(2) . . . no
N(2) C(3) C(4) 116.6(3) . . . ?
N(2) C(3) H(6) 121(2) . . . no
C(4) C(3) H(6) 123(2) . . . no
N(3) C(4) C(3) 114.7(2) . . . ?
N(3) C(4) C(5) 108.6(3) . . . ?
C(3) C(4) C(5) 136.7(3) . . . ?
N(4) C(5) C(4) 106.8(3) . . . ?
N(4) C(5) H(7) 124(2) . . . no
C(4) C(5) H(7) 129(2) . . . no
N(3) C(6) N(4) 109.4(3) . . . ?
N(3) C(6) C(7) 128.3(3) . . . ?
N(4) C(6) C(7) 122.3(3) . . . ?
C(6) C(7) H(8) 114(3) . . . no
C(6) C(7) H(9) 108(3) . . . no
C(6) C(7) H(10) 112(3) . . . no
H(8) C(7) H(9) 110(4) . . . no
H(8) C(7) H(10) 110(4) . . . no
H(9) C(7) H(10) 102(4) . . . no
N(5) C(8) C(9) 114.6(3) . . . ?
N(5) C(8) H(11) 111(2) . . . no
N(5) C(8) H(12) 108(2) . . . no
C(9) C(8) H(11) 105(2) . . . no
C(9) C(8) H(12) 108(2) . . . no
H(11) C(8) H(12) 110(2) . . . no
N(6) C(9) C(8) 112.2(3) . . . ?
N(6) C(9) H(13) 110(2) . . . no
N(6) C(9) H(14) 109(2) . . . no
C(8) C(9) H(13) 107(2) . . . no
C(8) C(9) H(14) 113(2) . . . no
H(13) C(9) H(14) 106(2) . . . no
N(6) C(10) C(11) 116.9(3) . . . ?
N(6) C(10) H(15) 121(2) . . . no
C(11) C(10) H(15) 122(2) . . . no
N(7) C(11) C(10) 115.0(2) . . . ?
N(7) C(11) C(12) 107.4(3) . . . ?
C(10) C(11) C(12) 137.6(3) . . . ?
N(8) C(12) C(11) 109.3(3) . . . ?
N(8) C(12) H(16) 122(2) . . . no
C(11) C(12) H(16) 128(2) . . . no
N(7) C(13) N(8) 112.1(3) . . . ?
N(7) C(13) C(14) 126.1(3) . . . ?
N(8) C(13) C(14) 121.8(3) . . . ?
C(13) C(14) H(17) 112(2) . . . no
C(13) C(14) H(18) 113(2) . . . no
C(13) C(14) H(19) 113(2) . . . no
H(17) C(14) H(18) 105(3) . . . no
H(17) C(14) H(19) 107(3) . . . no
H(18) C(14) H(19) 106(3) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co(1) N(2) 1.948(2) ?
Co(1) N(2) 1.948(2) ?
Co(1) N(2) 1.948(2) ?
Co(1) N(3) 1.942(2) ?
Co(1) N(3) 1.942(2) ?
Co(1) N(3) 1.942(2) ?
Co(2) N(6) 1.959(2) ?
Co(2) N(6) 1.959(2) ?
Co(2) N(6) 1.959(2) ?
Co(2) N(7) 1.945(2) ?
Co(2) N(7) 1.945(2) ?
Co(2) N(7) 1.945(2) ?
Cl(1) O(1) 1.432(2) ?
Cl(1) O(2) 1.408(2) ?
Cl(1) O(3) 1.419(3) ?
Cl(1) O(4) 1.409(2) ?
N(1) C(1) 1.433(3) ?
N(1) C(1) 1.433(3) ?
N(1) C(1) 1.433(3) ?
N(2) C(2) 1.471(3) ?
N(2) C(3) 1.273(3) ?
N(3) C(4) 1.382(3) ?
N(3) C(6) 1.329(3) ?
N(4) C(5) 1.349(4) ?
N(4) C(6) 1.344(4) ?
N(4) H(1) 0.75(3) no
N(5) C(8) 1.431(3) ?
N(5) C(8) 1.431(3) ?
N(5) C(8) 1.431(3) ?
N(6) C(9) 1.472(3) ?
N(6) C(10) 1.288(3) ?
N(7) C(11) 1.390(3) ?
N(7) C(13) 1.341(3) ?
N(8) C(12) 1.357(4) ?
N(8) C(13) 1.352(4) ?
C(1) C(2) 1.529(4) ?
C(1) H(2) 0.93(3) no
C(1) H(3) 0.99(3) no
C(2) H(4) 0.92(2) no
C(2) H(5) 0.90(3) no
C(3) C(4) 1.427(4) ?
C(3) H(6) 0.92(3) no
C(4) C(5) 1.349(4) ?
C(5) H(7) 0.84(3) no
C(6) C(7) 1.479(5) ?
C(7) H(8) 0.84(4) no
C(7) H(9) 0.89(4) no
C(7) H(10) 0.87(4) no
C(8) C(9) 1.540(4) ?
C(8) H(11) 0.98(3) no
C(8) H(12) 1.03(3) no
C(9) H(13) 0.98(3) no
C(9) H(14) 0.99(3) no
C(10) C(11) 1.417(4) ?
C(10) H(15) 1.00(3) no
C(11) C(12) 1.370(4) ?
C(12) H(16) 0.87(3) no
C(13) C(14) 1.484(4) ?
C(14) H(17) 1.01(3) no
C(14) H(18) 0.95(3) no
C(14) H(19) 0.94(3) no
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
N(4) N(8) 2.725(4) 11_455 no
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
N(4) H(1) N(8) 0.75(3) 1.98(3) 2.725(4) 174(4) 11_455
