#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:56:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180161 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105716.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_7105716
loop_
_publ_author_name
'Gaël Zucchi'
'Pierre Thuéry'
'Eric Rivière'
'Michel Ephritikhine'
_publ_section_title
;
 Europium(II) Compounds: Simple Synthesis of a Molecular Complex in Water
 and Coordination Polymers with 2,2-Bipyrimidine Mediated Ferromagnetic
 Interactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              9143
_journal_page_last               9145
_journal_paper_doi               10.1039/c0cc02539a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C20 H21 Eu I2 N10 O3'
_chemical_formula_weight         855.23
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 123.588(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.7279(17)
_cell_length_b                   10.1284(6)
_cell_length_c                   20.2074(14)
_cell_measurement_reflns_used    80299
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.01
_cell_volume                     5409.5(6)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and three ω scans with 2° steps (310 frames)'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            80299
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.643
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.722
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5142
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0431
_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)+(0.0668P)²+51.0210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                4099
_reflns_number_total             5142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02539A.TXT
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7105716
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Eu Eu 0.835482(13) 0.07500(4) 0.37078(2) 0.02323(12) Uani 1 1 d . . .
I1 I 0.81532(2) 0.47437(6) 0.50500(4) 0.04005(17) Uani 1 1 d . . .
I2 I 0.893691(18) 0.47188(5) 0.29171(3) 0.03011(15) Uani 1 1 d . . .
O1 O 0.8309(2) 0.1188(6) 0.4933(3) 0.0325(12) Uani 1 1 d . . .
H1A H 0.8329 0.2045 0.5109 0.039 Uiso 1 1 d R . .
H1B H 0.8478 0.0727 0.5399 0.039 Uiso 1 1 d R . .
O2 O 0.83699(19) 0.3297(5) 0.3743(3) 0.0304(12) Uani 1 1 d . . .
H2A H 0.8309 0.3657 0.4127 0.037 Uiso 1 1 d R . .
H2B H 0.8445 0.3956 0.3529 0.037 Uiso 1 1 d R . .
O3 O 0.89765(19) 0.1184(5) 0.3264(3) 0.0301(12) Uani 1 1 d . . .
H3A H 0.9272 0.0803 0.3476 0.036 Uiso 1 1 d R . .
H3B H 0.9075 0.1971 0.3247 0.036 Uiso 1 1 d R . .
N1 N 0.7403(2) 0.1887(6) 0.3104(4) 0.0262(14) Uani 1 1 d . . .
N2 N 0.7784(2) 0.1869(6) 0.2182(4) 0.0272(14) Uani 1 1 d . . .
N3 N 0.7247(2) 0.3677(6) 0.1431(4) 0.0271(14) Uani 1 1 d . . .
N4 N 0.6851(2) 0.3661(6) 0.2310(4) 0.0271(14) Uani 1 1 d . . .
N5 N 0.9316(2) 0.1356(7) 0.5024(4) 0.0346(16) Uani 1 1 d . . .
N6 N 0.9042(2) -0.1230(6) 0.4681(4) 0.0287(14) Uani 1 1 d . . .
N7 N 0.9882(2) -0.1848(6) 0.5725(4) 0.0332(16) Uani 1 1 d . . .
N8 N 1.0167(2) 0.0702(6) 0.5995(4) 0.0281(14) Uani 1 1 d . . .
C1 C 0.7218(3) 0.2773(8) 0.2515(4) 0.0262(16) Uani 1 1 d . . .
C2 C 0.7432(3) 0.2780(7) 0.2016(4) 0.0245(15) Uani 1 1 d . . .
C3 C 0.7424(3) 0.3608(8) 0.0961(4) 0.0275(16) Uani 1 1 d . . .
H3 H 0.7297 0.4195 0.0539 0.033 Uiso 1 1 calc R . .
C4 C 0.7780(3) 0.2719(8) 0.1075(5) 0.0293(17) Uani 1 1 d . . .
H4 H 0.7901 0.2699 0.0748 0.035 Uiso 1 1 calc R . .
C5 C 0.7953(3) 0.1846(8) 0.1703(5) 0.0294(17) Uani 1 1 d . . .
H5 H 0.8195 0.1222 0.1795 0.035 Uiso 1 1 calc R . .
C6 C 0.7182(3) 0.1871(8) 0.3510(5) 0.0297(17) Uani 1 1 d . . .
H6 H 0.7294 0.1260 0.3918 0.036 Uiso 1 1 calc R . .
C7 C 0.6793(3) 0.2730(7) 0.3348(4) 0.0253(15) Uani 1 1 d . . .
H7 H 0.6646 0.2712 0.3639 0.030 Uiso 1 1 calc R . .
C8 C 0.6640(3) 0.3598(8) 0.2742(5) 0.0289(17) Uani 1 1 d . . .
H8 H 0.6378 0.4178 0.2615 0.035 Uiso 1 1 calc R . .
C9 C 0.9676(3) 0.0447(7) 0.5439(4) 0.0244(16) Uani 1 1 d . . .
C10 C 0.9524(3) -0.0967(8) 0.5272(5) 0.0275(17) Uani 1 1 d . . .
C11 C 0.9748(3) -0.3110(8) 0.5592(6) 0.041(2) Uani 1 1 d . . .
H11 H 0.9989 -0.3750 0.5899 0.049 Uiso 1 1 calc R . .
C12 C 0.9259(3) -0.3509(8) 0.5010(5) 0.036(2) Uani 1 1 d . . .
H12 H 0.9166 -0.4394 0.4927 0.044 Uiso 1 1 calc R . .
C13 C 0.8917(3) -0.2516(8) 0.4559(5) 0.0326(18) Uani 1 1 d . . .
H13 H 0.8588 -0.2750 0.4157 0.039 Uiso 1 1 calc R . .
C14 C 0.9461(3) 0.2582(8) 0.5215(6) 0.045(2) Uani 1 1 d . . .
H14 H 0.9218 0.3238 0.4949 0.054 Uiso 1 1 calc R . .
C15 C 0.9949(3) 0.2972(9) 0.5784(5) 0.042(2) Uani 1 1 d . . .
H15 H 1.0039 0.3855 0.5908 0.051 Uiso 1 1 calc R . .
C16 C 1.0293(3) 0.1962(8) 0.6156(5) 0.0319(18) Uani 1 1 d . . .
H16 H 1.0628 0.2174 0.6537 0.038 Uiso 1 1 calc R . .
N9 N 0.9037(3) -0.0201(5) 0.6363(4) 0.055(2) Uani 0.50 1 d PGU . .
C22 C 0.8889(3) -0.1518(6) 0.6224(4) 0.062(3) Uani 0.50 1 d PGU . .
H22A H 0.8551 -0.1749 0.5800 0.074 Uiso 0.50 1 d PR . .
C23 C 0.9230(3) -0.2500(5) 0.6698(5) 0.055(2) Uani 0.50 1 d PGU . .
H23A H 0.9128 -0.3409 0.6602 0.065 Uiso 0.50 1 d PR . .
C24 C 0.9720(3) -0.2166(6) 0.7311(5) 0.069(3) Uani 0.50 1 d PGU . .
H24A H 0.9955 -0.2844 0.7639 0.083 Uiso 0.50 1 d PR . .
N12 N 0.9868(2) -0.0849(7) 0.7451(5) 0.064(3) Uani 0.50 1 d PGU . .
C17 C 0.9526(3) 0.0133(5) 0.6977(5) 0.058(2) Uani 0.50 1 d PGU . .
N11 N 1.0233(3) 0.1855(6) 0.7718(8) 0.050(3) Uani 0.50 1 d PGU . .
C19 C 1.0381(3) 0.3170(7) 0.7821(6) 0.060(3) Uani 0.50 1 d PGU . .
H19A H 1.0731 0.3401 0.8180 0.073 Uiso 0.50 1 d PR . .
C20 C 1.0023(3) 0.4152(5) 0.7402(7) 0.056(3) Uani 0.50 1 d PGU . .
H20A H 1.0125 0.5061 0.7473 0.067 Uiso 0.50 1 d PR . .
C21 C 0.9517(3) 0.3818(6) 0.6881(6) 0.064(3) Uani 0.50 1 d PGU . .
H21A H 0.9269 0.4496 0.6592 0.076 Uiso 0.50 1 d PR . .
N10 N 0.9369(3) 0.2503(7) 0.6779(6) 0.046(2) Uani 0.50 1 d PGU . .
C18 C 0.9727(4) 0.1521(5) 0.7197(8) 0.050(2) Uani 0.50 1 d PGU . .
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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
_geom_angle_publ_flag
O2 Eu O1 79.22(18) . . ?
O2 Eu O3 80.53(16) . . ?
O1 Eu O3 138.47(17) . . ?
O2 Eu N3 140.20(17) . 4_645 ?
O1 Eu N3 79.91(18) . 4_645 ?
O3 Eu N3 135.01(17) . 4_645 ?
O2 Eu N4 141.12(18) . 4_645 ?
O1 Eu N4 136.47(19) . 4_645 ?
O3 Eu N4 77.63(17) . 4_645 ?
N3 Eu N4 58.33(18) 4_645 4_645 ?
O2 Eu N5 76.10(18) . . ?
O1 Eu N5 70.22(19) . . ?
O3 Eu N5 69.89(19) . . ?
N3 Eu N5 126.67(19) 4_645 . ?
N4 Eu N5 124.15(19) 4_645 . ?
O2 Eu N1 66.45(17) . . ?
O1 Eu N1 74.31(17) . . ?
O3 Eu N1 128.08(17) . . ?
N3 Eu N1 75.44(18) 4_645 . ?
N4 Eu N1 103.68(18) 4_645 . ?
N5 Eu N1 132.14(19) . . ?
O2 Eu N2 67.52(17) . . ?
O1 Eu N2 129.43(18) . . ?
O3 Eu N2 72.93(17) . . ?
N3 Eu N2 101.95(18) 4_645 . ?
N4 Eu N2 75.46(18) 4_645 . ?
N5 Eu N2 131.21(19) . . ?
N1 Eu N2 58.09(18) . . ?
O2 Eu N6 134.33(17) . . ?
O1 Eu N6 83.43(18) . . ?
O3 Eu N6 85.41(17) . . ?
N3 Eu N6 75.64(18) 4_645 . ?
N4 Eu N6 75.35(18) 4_645 . ?
N5 Eu N6 58.27(19) . . ?
N1 Eu N6 146.04(18) . . ?
N2 Eu N6 146.67(19) . . ?
Eu O1 H1A 119.8 . . ?
Eu O1 H1B 125.7 . . ?
H1A O1 H1B 102.0 . . ?
Eu O2 H2A 112.9 . . ?
Eu O2 H2B 137.5 . . ?
H2A O2 H2B 109.3 . . ?
Eu O3 H3A 124.3 . . ?
Eu O3 H3B 121.8 . . ?
H3A O3 H3B 96.6 . . ?
C1 N1 C6 115.6(6) . . ?
C1 N1 Eu 119.9(5) . . ?
C6 N1 Eu 122.0(5) . . ?
C2 N2 C5 116.2(7) . . ?
C2 N2 Eu 119.6(5) . . ?
C5 N2 Eu 120.8(5) . . ?
C2 N3 C3 115.8(6) . . ?
C2 N3 Eu 123.3(5) . 4_655 ?
C3 N3 Eu 120.4(5) . 4_655 ?
C1 N4 C8 115.0(7) . . ?
C1 N4 Eu 123.2(5) . 4_655 ?
C8 N4 Eu 121.0(5) . 4_655 ?
C14 N5 C9 115.4(7) . . ?
C14 N5 Eu 120.8(5) . . ?
C9 N5 Eu 123.4(5) . . ?
C13 N6 C10 115.4(7) . . ?
C13 N6 Eu 121.8(5) . . ?
C10 N6 Eu 122.6(5) . . ?
C11 N7 C10 116.7(7) . . ?
C16 N8 C9 116.3(7) . . ?
N1 C1 N4 126.9(7) . . ?
N1 C1 C2 117.6(6) . . ?
N4 C1 C2 115.5(7) . . ?
N2 C2 N3 125.8(7) . . ?
N2 C2 C1 117.0(6) . . ?
N3 C2 C1 117.2(6) . . ?
N3 C3 C4 123.2(7) . . ?
N3 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C5 116.6(7) . . ?
C3 C4 H4 121.7 . . ?
C5 C4 H4 121.7 . . ?
N2 C5 C4 122.3(7) . . ?
N2 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N1 C6 C7 122.9(7) . . ?
N1 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C8 C7 C6 116.3(7) . . ?
C8 C7 H7 121.8 . . ?
C6 C7 H7 121.8 . . ?
N4 C8 C7 123.3(7) . . ?
N4 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
N5 C9 N8 125.6(7) . . ?
N5 C9 C10 117.4(6) . . ?
N8 C9 C10 116.9(6) . . ?
N7 C10 N6 126.5(7) . . ?
N7 C10 C9 116.2(6) . . ?
N6 C10 C9 117.3(7) . . ?
N7 C11 C12 122.3(7) . . ?
N7 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 116.5(7) . . ?
C13 C12 H12 121.8 . . ?
C11 C12 H12 121.8 . . ?
N6 C13 C12 122.5(7) . . ?
N6 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
N5 C14 C15 124.6(8) . . ?
N5 C14 H14 117.7 . . ?
C15 C14 H14 117.7 . . ?
C16 C15 C14 115.3(8) . . ?
C16 C15 H15 122.4 . . ?
C14 C15 H15 122.4 . . ?
N8 C16 C15 122.8(7) . . ?
N8 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C22 N9 C17 120.0 . . ?
C23 C22 N9 120.0 . . ?
C23 C22 H22A 120.0 . . ?
N9 C22 H22A 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
N12 C24 C23 120.0 . . ?
N12 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C17 N12 C24 120.0 . . ?
N12 C17 N9 120.0 . . ?
N12 C17 C18 115.1(6) . . ?
N9 C17 C18 124.9(6) . . ?
C19 N11 C18 120.0 . . ?
C20 C19 N11 120.0 . . ?
C20 C19 H19A 120.0 . . ?
N11 C19 H19A 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
N10 C21 C20 120.0 . . ?
N10 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 N10 C18 120.0 . . ?
N10 C18 N11 120.0 . . ?
N10 C18 C17 114.7(7) . . ?
N11 C18 C17 125.0(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu O2 2.580(6) . ?
Eu O1 2.599(5) . ?
Eu O3 2.616(5) . ?
Eu N3 2.746(6) 4_645 ?
Eu N4 2.766(6) 4_645 ?
Eu N5 2.788(7) . ?
Eu N1 2.803(6) . ?
Eu N2 2.809(6) . ?
Eu N6 2.811(6) . ?
O1 H1A 0.9267 . ?
O1 H1B 0.9123 . ?
O2 H2A 0.9699 . ?
O2 H2B 0.8961 . ?
O3 H3A 0.8752 . ?
O3 H3B 0.8634 . ?
N1 C1 1.339(10) . ?
N1 C6 1.342(10) . ?
N2 C2 1.340(9) . ?
N2 C5 1.343(10) . ?
N3 C2 1.342(9) . ?
N3 C3 1.346(10) . ?
N3 Eu 2.746(6) 4_655 ?
N4 C1 1.344(9) . ?
N4 C8 1.362(10) . ?
N4 Eu 2.766(6) 4_655 ?
N5 C14 1.306(11) . ?
N5 C9 1.341(10) . ?
N6 C13 1.344(10) . ?
N6 C10 1.348(10) . ?
N7 C11 1.328(11) . ?
N7 C10 1.333(10) . ?
N8 C16 1.323(10) . ?
N8 C9 1.348(9) . ?
C1 C2 1.495(10) . ?
C3 C4 1.360(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(11) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.393(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.361(11) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.489(10) . ?
C11 C12 1.391(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(11) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.381(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(12) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
N9 C22 1.3900 . ?
N9 C17 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9603 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9599 . ?
C24 N12 1.3900 . ?
C24 H24A 0.9597 . ?
N12 C17 1.3900 . ?
C17 C18 1.505(2) . ?
N11 C19 1.3900 . ?
N11 C18 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9599 . ?
C20 C21 1.3900 . ?
C20 H20A 0.9600 . ?
C21 N10 1.3900 . ?
C21 H21A 0.9603 . ?
N10 C18 1.3900 . ?
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
O1 H1A I1 0.93 2.78 3.660(6) 159.2 .
O1 H1B N9 0.91 2.00 2.878(8) 160.7 .
O2 H2A I1 0.97 2.44 3.407(5) 175.2 .
O2 H2B I2 0.90 2.59 3.379(5) 147.5 .
O3 H3A N8 0.88 2.13 2.962(8) 159.0 5_756
O3 H3B I2 0.86 2.84 3.637(5) 154.4 .
