##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, 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.                                        #
#                                                                            #
##############################################################################
data_global
_journal_date_recd_electronic     2010-01-28
_journal_date_accepted     2010-03-12
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2010
_journal_volume     66
_journal_issue      4
_journal_page_first     m114
_journal_page_last     m117
_journal_paper_category     FM
_journal_coeditor_code     SK3362
_publ_contact_author_name     'Dr.Ludmila Ivashkevich'
_publ_contact_author_address
;
Research Institute for Physico-Chemical Problems
of Belarusian State University, Leningradskaya Str. 14,
Minsk 220030, Belarus
;
_publ_contact_author_email     'iva@bsu.by'
_publ_contact_author_fax     '(+375) (17) 226 46 96'
_publ_contact_author_phone     '(+375) (17) 209 51 95'
_publ_section_title
;
Copper(II) chloride and bromide complexes with
2-methyl-2H-tetrazol-5-amine: an X-ray powder diffraction study
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Ivashkevich, Ludmila S.' .
;
Research Institute for Physico-Chemical Problems
of Belarusian State University, Leningradskaya Street 14,
Minsk 220030, Belarus
;
    'Lyakhov, Alexander S.' .
;
Research Institute for Physico-Chemical Problems
of Belarusian State University, Leningradskaya Street 14,
Minsk 220030, Belarus
;
    'Mosalkova, Anastasiya P.'
; ?
;
;
Research Institute for Physico-Chemical Problems
of Belarusian State University, Leningradskaya Street 14,
Minsk 220030, Belarus
;
    'Gaponik, Pavel N.'
; ?
;
;
Research Institute for Physico-Chemical Problems
of Belarusian State University, Leningradskaya Street 14,
Minsk 220030, Belarus
;
    'Ivashkevich, Oleg A.'
; ?
;
;
Research Institute for Physico-Chemical Problems
of Belarusian State University, Leningradskaya Street 14,
Minsk 220030, Belarus
;
data_I
_pd_block_diffractogram_id     'CuBr2(5Am2MeTz)2'
_chemical_name_systematic
;
catena-poly[[dibromidocopper(II)]-bis(μ-2-methyl-2H-tetrazol-
5-amine)-κ²N⁴:N⁵;κ²N⁵:N⁴]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C4 H10 Br2 Cu N10'
_chemical_formula_sum     'C4 H10 Br2 Cu N10'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     '[Cu Br2 (C2 H5 N5)2]'
_chemical_formula_weight     421.57
_chemical_melting_point     ?
_symmetry_cell_setting     'Triclinic'
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_cell_length_a     5.22187(19)
_cell_length_b     6.5081(2)
_cell_length_c     9.1165(3)
_cell_angle_alpha     99.0064(15)
_cell_angle_beta     102.4480(15)
_cell_angle_gamma     90.2997(18)
_cell_volume     298.562(17)
_cell_formula_units_Z     1
_cell_measurement_temperature     295
_cell_special_details
; ?
;
_exptl_crystal_density_diffrn     2.345
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     203.0
_pd_char_colour     'green'
_pd_char_particle_morphology     'finely ground powder'
_exptl_absorpt_coefficient_mu     10.439
_exptl_special_details
;
;
_diffrn_ambient_temperature     295
_diffrn_radiation_type     'CuK\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_monochromator     'Ni filtered'
_diffrn_measurement_device_type     'HZG-4A (Carl Zeiss, Jena)'
_diffrn_measurement_method     'θ/2θ scan'
_pd_meas_2theta_range_min     8.00
_pd_meas_2theta_range_max     110.00
_pd_meas_2theta_range_inc     0.02
_pd_meas_number_of_points     5101
_pd_meas_scan_method     'step'
_pd_meas_special_details
;
Powder diffraction was detected stepwise.
;
_refine_special_details
;
;
_refine_ls_structure_factor_coef     'Inet'
_refine_ls_matrix_type     'fullcycle'
_refine_ls_goodness_of_fit_all     1.74
_refine_ls_restrained_S_all     ?
_refine_ls_restrained_S_obs     ?
_refine_ls_number_reflns     822
_refine_ls_number_parameters     40
_refine_ls_number_restraints     7
_refine_ls_number_constraints     0
_refine_ls_hydrogen_treatment     'constr'
_refine_ls_weighting_scheme     'sigma'
_refine_ls_weighting_details     ?
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Br Br -0.2901 2.4595 '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'
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'Local program'
_computing_cell_refinement     'FULLPROF (Rodrigues-Carvajal, 2001)'
_computing_data_reduction     'Local program'
_computing_structure_solution     'EXPO (Altomare et al.,  1999)'
_computing_structure_refinement     'FULLPROF (Rodrigues-Carvajal, 2001)'
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
FULLPROF (Rodrigues-Carvajal, 2001),
PLATON (Spek, 2009)
;
_pd_prep_cool_rate     ?
_pd_prep_pressure     100
_pd_prep_temperature     295(2)
_pd_proc_info_data_reduction     ?
_pd_proc_info_excluded_regions     'none'
_pd_proc_ls_background_function     'Fourier filtering'
_pd_proc_ls_pref_orient_corr
;
March-Dollase function (March, 1932; Dollase, 1986)
;
_pd_proc_ls_prof_R_factor     0.037
_pd_proc_ls_prof_wR_factor     0.050
_pd_proc_ls_prof_wR_expected     0.029
_pd_proc_ls_profile_function
;
pseudo-Voigt
;
_pd_proc_ls_special_details
; ?
;
_pd_spec_mount_mode     'reflection'
_pd_spec_mounting     'packed powder pellet'
_pd_spec_shape     'flat sheet'
_pd_spec_size_axial     30
_pd_spec_size_equat     30
_pd_spec_size_thick     1
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_occupancy
    CU Cu1 1.00000 0.00000 1.00000 0.0288(4) Uiso 1.00000
    BR Br1 1.0113(4) -0.3259(3) 0.82721(17) 0.0288(4) Uiso 1.00000
    N N1 0.4701(18) 0.2743(17) 0.6853(8) 0.0288(4) Uiso 1.00000
    N N2 0.6671(15) 0.2061(17) 0.6214(8) 0.0288(4) Uiso 1.00000
    N N3 0.8551(17) 0.1126(17) 0.7019(8) 0.0288(4) Uiso 1.00000
    N N4 0.7747(17) 0.1165(16) 0.8276(8) 0.0288(4) Uiso 1.00000
    C C5 0.550(2) 0.215(3) 0.8202(11) 0.0288(4) Uiso 1.00000
    N N7 0.3877(18) 0.2256(17) 0.9193(9) 0.0288(4) Uiso 1.00000
    C C6 0.690(2) 0.2569(19) 0.4729(10) 0.0288(4) Uiso 1.00000
    H H7A 0.30700 0.34482 0.90462 0.0432 Uiso 1.00000
    H H7B 0.50276 0.25817 1.00926 0.0432 Uiso 1.00000
    H H6A 0.53613 0.32483 0.42971 0.0432 Uiso 1.00000
    H H6B 0.70900 0.13140 0.40589 0.0432 Uiso 1.00000
    H H6C 0.84193 0.34817 0.48653 0.0432 Uiso 1.00000
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 Br1 . . 2.4452(18) yes
    Cu1 N4 . . 2.004(8) yes
    Cu1 N7 . 1_655 2.783(10) yes
    N1 N2 . . 1.333(12) yes
    N1 C5 . . 1.328(15) yes
    N2 N3 . . 1.307(13) yes
    N2 C6 . . 1.472(12) yes
    N3 N4 . . 1.299(11) yes
    N4 C5 . . 1.334(16) yes
    N7 C5 . . 1.360(14) yes
    N7 H7A . . 0.9000 no
    N7 H7B . . 0.9000 no
    C6 H6A . . 0.9600 no
    C6 H6B . . 0.9600 no
    C6 H6C . . 0.9600 no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Br1 Cu1 N4 . . . 89.2(3) no
    Br1 Cu1 N7 . . 1_655 98.4(2) no
    Br1 Cu1 N7 . . 2_657 81.6(2) no
    Br1 Cu1 Br1 . . 2_757 180.00 no
    Br1 Cu1 N4 . . 2_757 90.8(3) no
    N4 Cu1 N7 . . 1_655 81.4(3) no
    N4 Cu1 N7 . . 2_657 98.6(3) no
    Br1 Cu1 N4 2_757 . . 90.8(3) no
    N4 Cu1 N4 . . 2_757 180.00 no
    N7 Cu1 N7 1_655 . 2_657 180.00 no
    Br1 Cu1 N7 2_757 . 1_655 81.6(2) no
    N4 Cu1 N7 2_757 . 1_655 98.6(3) no
    Br1 Cu1 N7 2_757 . 2_657 98.4(2) no
    N4 Cu1 N7 2_757 . 2_657 81.4(3) no
    Br1 Cu1 N4 2_757 . 2_757 89.2(3) no
    N2 N1 C5 . . . 99.2(9) no
    N1 N2 N3 . . . 117.9(7) no
    N1 N2 C6 . . . 121.2(9) no
    N3 N2 C6 . . . 120.6(8) no
    N2 N3 N4 . . . 101.6(8) no
    Cu1 N4 N3 . . . 119.1(7) no
    Cu1 N4 C5 . . . 130.4(7) no
    N3 N4 C5 . . . 110.3(9) no
    Cu1 N7 C5 1_455 . . 142.5(10) no
    Cu1 N7 H7B 1_455 . . 101.00 no
    C5 N7 H7B . . . 101.00 no
    H7A N7 H7B . . . 105.00 no
    C5 N7 H7A . . . 101.00 no
    Cu1 N7 H7A 1_455 . . 101.00 no
    N1 C5 N7 . . . 120.4(11) no
    N4 C5 N7 . . . 127.6(12) no
    N1 C5 N4 . . . 111.0(9) no
    N2 C6 H6A . . . 110.00 no
    N2 C6 H6B . . . 110.00 no
    N2 C6 H6C . . . 109.00 no
    H6A C6 H6B . . . 110.00 no
    H6A C6 H6C . . . 109.00 no
    H6B C6 H6C . . . 109.00 no
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
    N7 H7A Br1 1_465 0.90 2.74 3.634(11) 172 yes
    N7 H7B Br1 2_757 0.90 2.65 3.463(9) 151 yes
data_II
_pd_block_diffractogram_id     'CuCl2(5Am2MeTz)2'
_chemical_name_systematic
;
catena-poly[[dichloridocopper(II)]-bis(μ-2-methyl-2H-tetrazol-
5-amine)-κ²N⁴:N⁵;κ²N⁵:N⁴]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C4 H10 Cl2 Cu N10'
_chemical_formula_sum     'C4 H10 Cl2 Cu N10'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     '[Cu Cl2 (C2 H5 N5)2]'
_chemical_formula_weight     332.67
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_cell_length_a     5.16248(13)
_cell_length_b     6.32103(16)
_cell_length_c     8.9925(2)
_cell_angle_alpha     100.1652(13)
_cell_angle_beta     101.4538(12)
_cell_angle_gamma     90.4234(12)
_cell_volume     282.813(12)
_cell_formula_units_Z     1
_cell_measurement_temperature     295(2)
_cell_special_details
; ?
;
_exptl_crystal_density_diffrn     1.953
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     167.0
_pd_char_colour     'blue-green'
_pd_char_particle_morphology     'finely ground powder'
_exptl_absorpt_coefficient_mu     7.088
_exptl_special_details
;
;
_diffrn_ambient_temperature     295
_diffrn_radiation_type     'CuK\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_monochromator     'Ni filtered'
_diffrn_measurement_device_type     'HZG-4A (Carl Zeiss, Jena)'
_diffrn_measurement_method     'θ/2θ scan'
_pd_meas_2theta_range_min     8.00000
_pd_meas_2theta_range_max     120.00000
_pd_meas_2theta_range_inc     0.020000
_pd_meas_number_of_points     5601
_pd_meas_scan_method     'step'
_pd_meas_special_details
;
Powder diffraction was detected stepwise.
;
_refine_special_details
;
;
_refine_ls_structure_factor_coef     'Inet'
_refine_ls_matrix_type     'fullcycle'
_refine_ls_goodness_of_fit_all     1.56
_refine_ls_restrained_S_all     ?
_refine_ls_restrained_S_obs     ?
_refine_ls_number_reflns     896
_refine_ls_number_parameters     40
_refine_ls_number_restraints     7
_refine_ls_number_constraints     0
_refine_ls_hydrogen_treatment     'constr'
_refine_ls_weighting_scheme     'sigma'
_refine_ls_weighting_details     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Cl Cl 0.3639 0.7018 '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'
    C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'Local program'
_computing_cell_refinement     'FULLPROF (Rodrigues-Carvajal, 2001)'
_computing_data_reduction     'Local program'
_computing_structure_solution     '?'
_computing_structure_refinement     'FULLPROF (Rodrigues-Carvajal, 2001)'
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
FULLPROF (Rodrigues-Carvajal, 2001),
PLATON (Spek, 2009)
;
_pd_prep_cool_rate     ?
_pd_prep_pressure     100
_pd_prep_temperature     295
_pd_proc_info_data_reduction     ?
_pd_proc_info_excluded_regions     'none'
_pd_proc_ls_background_function     'Fourier filtering'
_pd_proc_ls_pref_orient_corr
;
March-Dollase function (March, 1932; Dollase, 1986)
;
_pd_proc_ls_prof_R_factor     0.030
_pd_proc_ls_prof_wR_factor     0.039
_pd_proc_ls_prof_wR_expected     0.025
_pd_proc_ls_profile_function
;
psevdo-Voigt
;
_pd_proc_ls_special_details
; ?
;
_pd_spec_mount_mode     'reflection'
_pd_spec_mounting     'packed powder pellet'
_pd_spec_shape     'flat sheet'
_pd_spec_size_axial     30
_pd_spec_size_equat     30
_pd_spec_size_thick     1
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_occupancy
    CU Cu1 1.00000 0.00000 1.00000 0.0227(3) Uiso 1.00000
    CL Cl1 1.0253(4) -0.3188(4) 0.8346(2) 0.0227(3) Uiso 1.00000
    N N1 0.4609(11) 0.2789(10) 0.6788(7) 0.0227(3) Uiso 1.00000
    N N2 0.6653(11) 0.2114(12) 0.6192(7) 0.0227(3) Uiso 1.00000
    N N3 0.8589(11) 0.1207(10) 0.6938(6) 0.0227(3) Uiso 1.00000
    N N4 0.7562(11) 0.1194(10) 0.8198(7) 0.0227(3) Uiso 1.00000
    C C5 0.5317(14) 0.2183(15) 0.8152(7) 0.0227(3) Uiso 1.00000
    N N7 0.3871(11) 0.2243(12) 0.9289(7) 0.0227(3) Uiso 1.00000
    C C6 0.7091(13) 0.2576(12) 0.4719(8) 0.0227(3) Uiso 1.00000
    H H7A 0.32285 0.35726 0.93370 0.03405 Uiso 1.00000
    H H7B 0.51557 0.23496 1.01409 0.03405 Uiso 1.00000
    H H6A 0.55753 0.32454 0.42251 0.03405 Uiso 1.00000
    H H6B 0.73579 0.12546 0.40610 0.03405 Uiso 1.00000
    H H6C 0.86268 0.35217 0.48962 0.03405 Uiso 1.00000
_geom_special_details
;
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 Cl1 . . 2.305(2) yes
    Cu1 N4 . . 2.101(6) yes
    Cu1 N7 . 1_655 2.683(6) yes
    Cu1 N7 . 2_657 2.683(6) no
    Cu1 Cl1 . 2_757 2.305(2) no
    Cu1 N4 . 2_757 2.101(6) no
    N1 N2 . . 1.317(8) yes
    N1 C5 . . 1.332(9) yes
    N2 N3 . . 1.287(9) yes
    N2 C6 . . 1.465(9) yes
    N3 N4 . . 1.344(8) yes
    N4 C5 . . 1.318(10) yes
    N7 C5 . . 1.376(9) yes
    N7 H7A . . 0.9000 no
    N7 H7B . . 0.9000 no
    C6 H6A . . 0.9600 no
    C6 H6B . . 0.9600 no
    C6 H6C . . 0.9600 no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Cl1 Cu1 N4 . . . 90.03(18) no
    Cl1 Cu1 N7 . . 1_655 98.04(16) no
    Cl1 Cu1 N7 . . 2_657 81.96(16) no
    Cl1 Cu1 Cl1 . . 2_757 180.00 no
    Cl1 Cu1 N4 . . 2_757 89.97(18) no
    N4 Cu1 N7 . . 1_655 84.2(2) no
    N4 Cu1 N7 . . 2_657 95.8(2) no
    Cl1 Cu1 N4 2_757 . . 89.97(18) no
    N4 Cu1 N4 . . 2_757 180.00 no
    N7 Cu1 N7 1_655 . 2_657 180.00 no
    Cl1 Cu1 N7 2_757 . 1_655 81.96(16) no
    N4 Cu1 N7 2_757 . 1_655 95.8(2) no
    Cl1 Cu1 N7 2_757 . 2_657 98.04(16) no
    N4 Cu1 N7 2_757 . 2_657 84.2(2) no
    Cl1 Cu1 N4 2_757 . 2_757 90.03(18) no
    N2 N1 C5 . . . 98.7(6) no
    N1 N2 N3 . . . 122.5(6) no
    N1 N2 C6 . . . 123.1(6) no
    N3 N2 C6 . . . 114.0(6) no
    N2 N3 N4 . . . 96.4(5) no
    Cu1 N4 N3 . . . 115.4(4) no
    Cu1 N4 C5 . . . 130.8(5) no
    N3 N4 C5 . . . 113.1(6) no
    Cu1 N7 C5 1_455 . . 140.2(5) no
    Cu1 N7 H7B 1_455 . . 102.00 no
    C5 N7 H7B . . . 102.00 no
    H7A N7 H7B . . . 105.00 no
    C5 N7 H7A . . . 102.00 no
    Cu1 N7 H7A 1_455 . . 102.00 no
    N1 C5 N7 . . . 128.2(7) no
    N4 C5 N7 . . . 122.2(7) no
    N1 C5 N4 . . . 109.0(6) no
    N2 C6 H6A . . . 110.00 no
    N2 C6 H6B . . . 109.00 no
    N2 C6 H6C . . . 110.00 no
    H6A C6 H6B . . . 109.00 no
    H6A C6 H6C . . . 110.00 no
    H6B C6 H6C . . . 109.00 no
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
    N7 H7A Cl1 1_465 0.90 2.74 3.587(8) 157 yes
    N7 H7B Cl1 2_757 0.90 2.49 3.323(6) 154 yes
