#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:21:09 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301810 $
#$URL: file:///home/coder/svn-repositories/cod/cif/3/00/02/3000255.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_3000255
loop_
_publ_author_name
'Esteban-Parra, Ginés M.'
'Moscoso, Inmaculada'
'Cepeda, Javier'
'García, Jose A.'
'Sánchez-Moreno, Manuel'
'Rodríguez-Diéguez, Antonio'
'Quirós, Miguel'
_publ_section_title
;
 Lanthanide(III) Based Complexes Containing
 5,7-Dimethyl-1,2,4-triazolo[1,5-a ]pyrimidine as Long-Lived
 Photoluminescent Antiparasitic Agents
;
_journal_issue                   3
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              308
_journal_paper_doi               10.1002/ejic.201901119
_journal_volume                  2020
_journal_year                    2020
_chemical_formula_moiety         'La N6 O18 3-, 9(C7 H8 N4), H18 La O9 3+'
_chemical_formula_sum            'C63 H90 La2 N42 O27'
_chemical_formula_weight         2145.58
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.4089(12)
_cell_length_b                   16.4089(12)
_cell_length_c                   19.4155(14)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.48
_cell_volume                     4527.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28938
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         1.433
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.6471
_exptl_absorpt_correction_T_min  0.5488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS-2014/5 (Bruker, 2014)'
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.210
_refine_diff_density_max         2.691
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3735
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3506
_reflns_number_total             3735
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ladmtp.cif
_cod_data_source_block           ladmtp
_cod_depositor_comments
'Releasing structure 3000255 into public domain as published material.'
_cod_original_cell_volume        4527.3(7)
_cod_database_code               3000255
_cod_database_fobs_code          3000255
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.649
_shelx_estimated_absorpt_t_max   0.813
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'y, -x+y, z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, -x, -z-1/2'
'-y, x-y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.0000 0.0000 0.5000 0.01258(8) Uani 1 6 d S T P . .
N1N N 0.05440(12) 0.17580(12) 0.41363(10) 0.0227(4) Uani 1 1 d . . . . .
O1N O 0.10743(10) 0.17532(10) 0.46092(8) 0.0244(3) Uani 1 1 d . . . . .
O2N O -0.01494(11) 0.09760(11) 0.39608(9) 0.0285(3) Uani 1 1 d . . . . .
O3N O 0.07154(13) 0.25058(12) 0.38625(10) 0.0385(4) Uani 1 1 d . . . . .
La2 La 0.6667 0.3333 0.2500 0.01139(8) Uani 1 6 d S T P . .
O1W O 0.55495(14) 0.40025(14) 0.2500 0.0174(4) Uani 1 2 d DS T P . .
H11W H 0.560(2) 0.4548(12) 0.2500 0.021 Uiso 1 2 d DS U P . .
H12W H 0.4947(8) 0.365(2) 0.2500 0.021 Uiso 1 2 d DS U P . .
O2W O 0.71866(10) 0.46201(10) 0.16038(8) 0.0210(3) Uani 1 1 d D . . . .
H21W H 0.6847(15) 0.4823(17) 0.1429(13) 0.025 Uiso 1 1 d D U . . .
H22W H 0.7691(11) 0.4791(17) 0.1375(12) 0.025 Uiso 1 1 d D U . . .
N1A N 0.47986(12) 0.40124(12) 0.58503(9) 0.0217(3) Uani 1 1 d . . . . .
C2A C 0.39887(14) 0.39819(14) 0.59747(11) 0.0217(4) Uani 1 1 d . . . . .
H2A H 0.3430 0.3413 0.6026 0.026 Uiso 1 1 d R U . . .
N3A N 0.40136(12) 0.48195(11) 0.60228(9) 0.0191(3) Uani 1 1 d . . . . .
C3AA C 0.49240(13) 0.54415(13) 0.59205(10) 0.0158(4) Uani 1 1 d . . . . .
N4A N 0.53495(11) 0.63869(11) 0.59074(8) 0.0173(3) Uani 1 1 d . . . . .
C5A C 0.62708(14) 0.68440(14) 0.57932(10) 0.0197(4) Uani 1 1 d . . . . .
C51A C 0.67487(16) 0.78887(15) 0.57357(13) 0.0291(5) Uani 1 1 d . . . . .
H51A H 0.6724 0.8060 0.5267 0.035 Uiso 1 1 d R U . . .
H52A H 0.7394 0.8158 0.5876 0.035 Uiso 1 1 d R U . . .
H53A H 0.6437 0.8121 0.6027 0.035 Uiso 1 1 d R U . . .
C6A C 0.67940(14) 0.63719(15) 0.57058(11) 0.0221(4) Uani 1 1 d . . . . .
H6A H 0.7442 0.6722 0.5641 0.027 Uiso 1 1 d R U . . .
C7A C 0.63578(14) 0.54128(15) 0.57144(10) 0.0206(4) Uani 1 1 d . . . . .
C71A C 0.68045(16) 0.48211(17) 0.56134(13) 0.0285(5) Uani 1 1 d . . . . .
H71A H 0.7475 0.5219 0.5585 0.034 Uiso 1 1 d R U . . .
H72A H 0.6574 0.4467 0.5195 0.034 Uiso 1 1 d R U . . .
H73A H 0.6652 0.4397 0.5995 0.034 Uiso 1 1 d R U . . .
N8A N 0.54038(11) 0.49623(11) 0.58152(8) 0.0173(3) Uani 1 1 d . . . . .
N1B N 0.30517(19) 0.50518(18) 0.2500 0.0251(5) Uani 1 2 d S T P . .
C2B C 0.3982(2) 0.5465(2) 0.2500 0.0258(6) Uani 1 2 d S T P . .
H2B H 0.4355 0.6118 0.2500 0.031 Uiso 1 2 d R U P . .
N3B N 0.43745(18) 0.49020(18) 0.2500 0.0232(5) Uani 1 2 d S T P . .
C3AB C 0.3600(2) 0.4041(2) 0.2500 0.0210(6) Uani 1 2 d S T P . .
N4B N 0.35632(18) 0.31986(18) 0.2500 0.0229(5) Uani 1 2 d S T P . .
C5B C 0.2712(2) 0.2443(2) 0.2500 0.0226(6) Uani 1 2 d S T P . .
C51B C 0.2636(3) 0.1491(2) 0.2500 0.0322(7) Uani 1 2 d DS T P . .
H51B H 0.2295(18) 0.1135(18) 0.2899(10) 0.039 Uiso 1 1 d D U . . .
H52B H 0.3253(14) 0.155(3) 0.2500 0.039 Uiso 1 2 d DS U P . .
C6B C 0.1876(2) 0.2507(2) 0.2500 0.0263(6) Uani 1 2 d S T P . .
H6B H 0.1293 0.1958 0.2500 0.032 Uiso 1 2 d R U P . .
C7B C 0.1914(2) 0.3350(2) 0.2500 0.0236(6) Uani 1 2 d S T P . .
C71B C 0.1120(2) 0.3547(2) 0.2500 0.0271(6) Uani 1 2 d DS T P . .
H71B H 0.1180(19) 0.3928(16) 0.2895(10) 0.033 Uiso 1 1 d D U . . .
H72B H 0.0531(15) 0.2963(15) 0.2500 0.033 Uiso 1 2 d DS U P . .
N8B N 0.28045(18) 0.41204(18) 0.2500 0.0218(5) Uani 1 2 d S T 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
O1N La1 O1N 180.0 9_556 3
O1N La1 O1N 112.00(3) 9_556 7_556
O1N La1 O1N 68.00(3) 3 7_556
O1N La1 O1N 112.00(3) 9_556 10_556
O1N La1 O1N 68.00(3) 3 10_556
O1N La1 O1N 112.00(3) 7_556 10_556
O1N La1 O1N 68.00(3) 9_556 4
O1N La1 O1N 112.00(3) 3 4
O1N La1 O1N 68.00(3) 7_556 4
O1N La1 O1N 180.00(7) 10_556 4
O1N La1 O1N 68.00(3) 9_556 .
O1N La1 O1N 112.00(3) 3 .
O1N La1 O1N 180.0 7_556 .
O1N La1 O1N 68.00(3) 10_556 .
O1N La1 O1N 112.00(3) 4 .
O1N La1 O2N 48.32(5) 9_556 9_556
O1N La1 O2N 131.68(5) 3 9_556
O1N La1 O2N 112.49(5) 7_556 9_556
O1N La1 O2N 67.99(5) 10_556 9_556
O1N La1 O2N 112.01(5) 4 9_556
O1N La1 O2N 67.50(5) . 9_556
O1N La1 O2N 131.68(5) 9_556 3
O1N La1 O2N 48.32(5) 3 3
O1N La1 O2N 67.51(5) 7_556 3
O1N La1 O2N 112.01(5) 10_556 3
O1N La1 O2N 67.99(5) 4 3
O1N La1 O2N 112.50(5) . 3
O2N La1 O2N 180.0 9_556 3
O1N La1 O2N 67.99(5) 9_556 7_556
O1N La1 O2N 112.01(5) 3 7_556
O1N La1 O2N 48.32(5) 7_556 7_556
O1N La1 O2N 112.49(5) 10_556 7_556
O1N La1 O2N 67.51(5) 4 7_556
O1N La1 O2N 131.68(5) . 7_556
O2N La1 O2N 68.81(6) 9_556 7_556
O2N La1 O2N 111.19(6) 3 7_556
O1N La1 O2N 67.51(5) 9_556 4
O1N La1 O2N 112.49(5) 3 4
O1N La1 O2N 112.01(5) 7_556 4
O1N La1 O2N 131.68(5) 10_556 4
O1N La1 O2N 48.32(5) 4 4
O1N La1 O2N 67.99(5) . 4
O2N La1 O2N 111.19(6) 9_556 4
O2N La1 O2N 68.81(6) 3 4
O2N La1 O2N 111.19(6) 7_556 4
O1N La1 O2N 112.49(5) 9_556 10_556
O1N La1 O2N 67.51(5) 3 10_556
O1N La1 O2N 67.99(5) 7_556 10_556
O1N La1 O2N 48.32(5) 10_556 10_556
O1N La1 O2N 131.68(5) 4 10_556
O1N La1 O2N 112.01(5) . 10_556
O2N La1 O2N 68.81(6) 9_556 10_556
O2N La1 O2N 111.19(6) 3 10_556
O2N La1 O2N 68.81(6) 7_556 10_556
O2N La1 O2N 180.0 4 10_556
O1N La1 O2N 112.01(5) 9_556 .
O1N La1 O2N 67.99(5) 3 .
O1N La1 O2N 131.68(5) 7_556 .
O1N La1 O2N 67.51(5) 10_556 .
O1N La1 O2N 112.49(5) 4 .
O1N La1 O2N 48.32(5) . .
O2N La1 O2N 111.19(6) 9_556 .
O2N La1 O2N 68.81(6) 3 .
O2N La1 O2N 180.0 7_556 .
O2N La1 O2N 68.81(6) 4 .
O2N La1 O2N 111.19(6) 10_556 .
O3N N1N O2N 122.37(19) . .
O3N N1N O1N 120.16(19) . .
O2N N1N O1N 117.46(16) . .
N1N O1N La1 97.43(11) . .
N1N O2N La1 95.71(12) . .
O2W La2 O2W 137.40(3) . 11_666
O2W La2 O2W 77.98(6) . 4_665
O2W La2 O2W 86.81(7) 11_666 4_665
O2W La2 O2W 77.98(6) . 3_655
O2W La2 O2W 137.40(3) 11_666 3_655
O2W La2 O2W 77.98(6) 4_665 3_655
O2W La2 O2W 86.81(7) . 8_556
O2W La2 O2W 77.98(6) 11_666 8_556
O2W La2 O2W 137.40(3) 4_665 8_556
O2W La2 O2W 137.40(3) 3_655 8_556
O2W La2 O2W 137.40(3) . 12_656
O2W La2 O2W 77.98(6) 11_666 12_656
O2W La2 O2W 137.40(3) 4_665 12_656
O2W La2 O2W 86.81(7) 3_655 12_656
O2W La2 O2W 77.98(6) 8_556 12_656
O2W La2 O1W 136.56(4) . 3_655
O2W La2 O1W 67.41(4) 11_666 3_655
O2W La2 O1W 67.41(4) 4_665 3_655
O2W La2 O1W 70.00(4) 3_655 3_655
O2W La2 O1W 136.56(4) 8_556 3_655
O2W La2 O1W 70.00(4) 12_656 3_655
O2W La2 O1W 67.41(4) . 4_665
O2W La2 O1W 70.00(4) 11_666 4_665
O2W La2 O1W 70.00(4) 4_665 4_665
O2W La2 O1W 136.56(4) 3_655 4_665
O2W La2 O1W 67.41(4) 8_556 4_665
O2W La2 O1W 136.56(4) 12_656 4_665
O1W La2 O1W 120.0 3_655 4_665
O2W La2 O1W 70.00(4) . .
O2W La2 O1W 136.56(4) 11_666 .
O2W La2 O1W 136.56(4) 4_665 .
O2W La2 O1W 67.41(4) 3_655 .
O2W La2 O1W 70.00(4) 8_556 .
O2W La2 O1W 67.41(4) 12_656 .
O1W La2 O1W 120.000(1) 3_655 .
O1W La2 O1W 120.000(1) 4_665 .
La2 O1W H11W 137(2) . .
La2 O1W H12W 123(2) . .
H11W O1W H12W 100(3) . .
La2 O2W H21W 125.9(18) . .
La2 O2W H22W 119.9(17) . .
H21W O2W H22W 112(2) . .
C2A N1A N8A 101.24(16) . .
N1A C2A N3A 116.85(18) . .
N1A C2A H2A 121.5 . .
N3A C2A H2A 121.6 . .
C3AA N3A C2A 102.66(16) . .
N3A C3AA N4A 128.34(17) . .
N3A C3AA N8A 108.99(16) . .
N4A C3AA N8A 122.66(17) . .
C5A N4A C3AA 116.25(17) . .
N4A C5A C6A 122.54(18) . .
N4A C5A C51A 117.25(18) . .
C6A C5A C51A 120.18(18) . .
C5A C51A H51A 109.5 . .
C5A C51A H52A 109.4 . .
H51A C51A H52A 109.5 . .
C5A C51A H53A 109.5 . .
H51A C51A H53A 109.5 . .
H52A C51A H53A 109.5 . .
C7A C6A C5A 120.94(18) . .
C7A C6A H6A 119.5 . .
C5A C6A H6A 119.5 . .
C6A C7A N8A 115.01(18) . .
C6A C7A C71A 127.09(19) . .
N8A C7A C71A 117.89(19) . .
C7A C71A H71A 109.5 . .
C7A C71A H72A 109.4 . .
H71A C71A H72A 109.5 . .
C7A C71A H73A 109.6 . .
H71A C71A H73A 109.5 . .
H72A C71A H73A 109.5 . .
N1A N8A C7A 127.17(17) . .
N1A N8A C3AA 110.26(16) . .
C7A N8A C3AA 122.54(17) . .
C2B N1B N8B 101.2(2) . .
N1B C2B N3B 117.8(3) . .
N1B C2B H2B 121.1 . .
N3B C2B H2B 121.2 . .
C3AB N3B C2B 101.2(3) . .
N3B C3AB N4B 127.5(3) . .
N3B C3AB N8B 110.0(3) . .
N4B C3AB N8B 122.4(3) . .
C5B N4B C3AB 116.4(3) . .
N4B C5B C6B 122.2(3) . .
N4B C5B C51B 118.3(3) . .
C6B C5B C51B 119.5(3) . .
C5B C51B H51B 110.6(18) . .
C5B C51B H52B 111(3) . .
H51B C51B H52B 109(2) . .
C7B C6B C5B 121.4(3) . .
C7B C6B H6B 119.3 . .
C5B C6B H6B 119.3 . .
C6B C7B N8B 115.1(3) . .
C6B C7B C71B 128.5(3) . .
N8B C7B C71B 116.3(3) . .
C7B C71B H71B 108.8(17) . .
C7B C71B H72B 110(2) . .
H71B C71B H72B 112(2) . .
N1B N8B C7B 127.7(3) . .
N1B N8B C3AB 109.9(2) . .
C7B N8B C3AB 122.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O1N 2.6244(15) 9_556
La1 O1N 2.6244(15) 3
La1 O1N 2.6244(15) 7_556
La1 O1N 2.6244(15) 10_556
La1 O1N 2.6244(15) 4
La1 O1N 2.6244(15) .
La1 O2N 2.6624(16) 9_556
La1 O2N 2.6624(16) 3
La1 O2N 2.6624(16) 7_556
La1 O2N 2.6624(16) 4
La1 O2N 2.6624(16) 10_556
La1 O2N 2.6624(16) .
N1N O3N 1.234(2) .
N1N O2N 1.264(2) .
N1N O1N 1.268(2) .
La2 O2W 2.5322(14) .
La2 O2W 2.5323(14) 11_666
La2 O2W 2.5323(14) 4_665
La2 O2W 2.5323(14) 3_655
La2 O2W 2.5323(14) 8_556
La2 O2W 2.5323(14) 12_656
La2 O1W 2.5649(19) 3_655
La2 O1W 2.5649(19) 4_665
La2 O1W 2.5649(19) .
O1W H11W 0.857(10) .
O1W H12W 0.860(10) .
O2W H21W 0.849(10) .
O2W H22W 0.854(10) .
N1A C2A 1.327(3) .
N1A N8A 1.368(2) .
C2A N3A 1.358(3) .
C2A H2A 0.9300 .
N3A C3AA 1.337(2) .
C3AA N4A 1.346(2) .
C3AA N8A 1.378(2) .
N4A C5A 1.328(3) .
C5A C6A 1.425(3) .
C5A C51A 1.490(3) .
C51A H51A 0.9600 .
C51A H52A 0.9600 .
C51A H53A 0.9600 .
C6A C7A 1.365(3) .
C6A H6A 0.9300 .
C7A N8A 1.370(3) .
C7A C71A 1.493(3) .
C71A H71A 0.9600 .
C71A H72A 0.9600 .
C71A H73A 0.9600 .
N1B C2B 1.325(4) .
N1B N8B 1.371(4) .
C2B N3B 1.366(4) .
C2B H2B 0.9300 .
N3B C3AB 1.347(4) .
C3AB N4B 1.353(4) .
C3AB N8B 1.376(4) .
N4B C5B 1.325(4) .
C5B C6B 1.427(4) .
C5B C51B 1.503(4) .
C51B H51B 0.963(10) .
C51B H52B 0.970(10) .
C6B C7B 1.354(4) .
C6B H6B 0.9300 .
C7B N8B 1.373(4) .
C7B C71B 1.492(4) .
C71B H71B 0.963(10) .
C71B H72B 0.962(10) .
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
O1W H11W N3B 0.857(10) 2.36(3) 2.957(3) 127(3) .
O1W H12W N4B 0.860(10) 2.006(14) 2.840(3) 163(3) .
O2W H21W N3A 0.849(10) 1.947(10) 2.794(2) 175(3) 2_664
O2W H22W N4A 0.854(10) 2.026(11) 2.875(2) 173(3) 5_654
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168327386
