#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/82/2218242.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2218242
loop_
_publ_author_name
'Li, Jun-Hua'
'Nie, Jing-Jing'
'Xu, Duan-Jun'
_publ_section_title
;
 Hexakis(1H-imidazole-κN³)manganese(II)
 triaquatris(1H-imidazole-κN³)manganese(II)
 bis(naphthalene-1,4-dicarboxylate)
;
_journal_coeditor_code           SG2237
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m729
_journal_paper_doi               10.1107/S1600536808011677
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Mn (C3 H4 N2)6] [Mn (C3 H4 N2)3 (H2 O1)3] (C12 H6 O4)2'
_chemical_formula_moiety
'C18 H24 Mn N12 2+, C9 H18 Mn N6 O3 2+, 2(C12 H6 O4 -)'
_chemical_formula_sum            'C51 H54 Mn2 N18 O11'
_chemical_formula_weight         1205.0
_chemical_name_systematic
;
Hexakis(1H-imidazole-\kN³)manganese(II)
triaquatris(1H-imidazole-\kN³)manganese(II)
bis(naphthalene-1,4-dicarboxylate)
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.605(4)
_cell_length_b                   9.4619(12)
_cell_length_c                   20.534(3)
_cell_measurement_reflns_used    6856
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      3.0
_cell_volume                     5752.0(14)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       ω
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61105
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.38
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.657
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5131
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0494
_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)+(0.0611P)²+4.7866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                4174
_reflns_number_total             5131
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sg2237.cif
_cod_data_source_block           I
_cod_database_code               2218242
_cod_database_fobs_code          2218242
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Mn Mn1 0.5000 0.0000 0.5000 0.04145(18) Uani d S 1
Mn Mn2 0.7500 0.7500 0.54180(3) 0.04268(18) Uani d S 1
N N1 0.53293(9) 0.2142(3) 0.50330(12) 0.0505(6) Uani d . 1
N N2 0.58426(10) 0.3776(3) 0.48747(15) 0.0678(8) Uani d . 1
H H2N 0.6061 0.4234 0.4696 0.081 Uiso calc R 1
N N3 0.54774(8) -0.0725(3) 0.57988(12) 0.0485(6) Uani d . 1
N N4 0.58594(9) -0.2212(3) 0.64106(13) 0.0560(7) Uani d . 1
H H4N 0.5943 -0.2989 0.6591 0.067 Uiso calc R 1
N N5 0.44833(8) 0.0685(3) 0.57579(12) 0.0520(6) Uani d . 1
N N6 0.41219(10) 0.0705(3) 0.66934(14) 0.0634(8) Uani d . 1
H H6N 0.4064 0.0574 0.7099 0.076 Uiso calc R 1
N N7 0.71986(9) 0.9721(3) 0.54032(13) 0.0562(7) Uani d . 1
N N8 0.69433(10) 1.1818(3) 0.56814(17) 0.0687(8) Uani d . 1
H H8N 0.6860 1.2514 0.5923 0.082 Uiso calc R 1
O O1 0.65926(8) 0.0707(2) 0.13121(11) 0.0653(6) Uani d . 1
O O2 0.60909(8) -0.0251(2) 0.19895(10) 0.0606(6) Uani d . 1
O O3 0.69820(10) 0.6144(3) 0.35534(12) 0.0948(10) Uani d . 1
O O4 0.65304(8) 0.5144(3) 0.42532(10) 0.0657(7) Uani d . 1
O O1W 0.68093(7) 0.6472(2) 0.53876(9) 0.0512(5) Uani d . 1
H H1A 0.6718 0.6126 0.4983 0.077 Uiso d R 1
H H1B 0.6757 0.5844 0.5679 0.077 Uiso d R 1
O O2W 0.7500 0.7500 0.43813(13) 0.0597(8) Uani d S 1
H H2A 0.7658 0.8011 0.4125 0.090 Uiso d R 1
C C1 0.56746(13) 0.2553(4) 0.46893(18) 0.0675(10) Uani d . 1
H H1 0.5792 0.2031 0.4345 0.081 Uiso calc R 1
C C2 0.56039(16) 0.4160(5) 0.5397(3) 0.0967(15) Uani d . 1
H H2 0.5651 0.4958 0.5653 0.116 Uiso calc R 1
C C3 0.52808(14) 0.3172(4) 0.5483(2) 0.0817(12) Uani d . 1
H H3 0.5059 0.3196 0.5804 0.098 Uiso calc R 1
C C4 0.55176(11) -0.2037(3) 0.60003(16) 0.0558(8) Uani d . 1
H H4 0.5327 -0.2765 0.5869 0.067 Uiso calc R 1
C C5 0.60497(13) -0.0920(4) 0.6489(2) 0.0779(11) Uani d . 1
H H5 0.6295 -0.0697 0.6753 0.094 Uiso calc R 1
C C6 0.58146(12) -0.0023(4) 0.6111(2) 0.0712(10) Uani d . 1
H H6 0.5874 0.0938 0.6069 0.085 Uiso calc R 1
C C7 0.44988(11) 0.0350(4) 0.63811(16) 0.0580(8) Uani d . 1
H H7 0.4745 -0.0083 0.6579 0.070 Uiso calc R 1
C C8 0.38476(13) 0.1312(5) 0.6245(2) 0.0810(12) Uani d . 1
H H8 0.3560 0.1675 0.6318 0.097 Uiso calc R 1
C C9 0.40725(12) 0.1289(4) 0.56727(19) 0.0736(11) Uani d . 1
H H9 0.3962 0.1636 0.5280 0.088 Uiso calc R 1
C C10 0.71022(13) 1.0575(4) 0.58866(18) 0.0663(9) Uani d . 1
H H10 0.7140 1.0341 0.6323 0.080 Uiso calc R 1
C C11 0.69375(15) 1.1776(5) 0.5028(2) 0.0842(12) Uani d . 1
H H11 0.6844 1.2493 0.4749 0.101 Uiso calc R 1
C C12 0.70935(15) 1.0492(4) 0.4858(2) 0.0819(12) Uani d . 1
H H12 0.7125 1.0174 0.4432 0.098 Uiso calc R 1
C C20 0.65821(10) 0.4142(3) 0.31930(14) 0.0459(7) Uani d . 1
C C21 0.69273(10) 0.3442(4) 0.28942(16) 0.0609(9) Uani d . 1
H H21 0.7224 0.3681 0.2995 0.073 Uiso calc R 1
C C22 0.68436(10) 0.2363(4) 0.24350(16) 0.0576(9) Uani d . 1
H H22 0.7086 0.1916 0.2235 0.069 Uiso calc R 1
C C23 0.64154(9) 0.1962(3) 0.22789(13) 0.0438(6) Uani d . 1
C C24 0.60419(9) 0.2703(3) 0.25621(13) 0.0406(6) Uani d . 1
C C25 0.55847(10) 0.2406(3) 0.23935(15) 0.0506(7) Uani d . 1
H H25 0.5523 0.1678 0.2103 0.061 Uiso calc R 1
C C26 0.52392(10) 0.3157(4) 0.26466(16) 0.0619(9) Uani d . 1
H H26 0.4944 0.2929 0.2533 0.074 Uiso calc R 1
C C27 0.53196(11) 0.4280(4) 0.30797(17) 0.0636(9) Uani d . 1
H H27 0.5079 0.4804 0.3243 0.076 Uiso calc R 1
C C28 0.57517(11) 0.4599(3) 0.32607(16) 0.0536(8) Uani d . 1
H H28 0.5802 0.5339 0.3550 0.064 Uiso calc R 1
C C29 0.61259(9) 0.3822(3) 0.30145(13) 0.0408(6) Uani d . 1
C C30 0.67030(11) 0.5228(3) 0.37099(15) 0.0523(8) Uani d . 1
C C31 0.63602(10) 0.0715(3) 0.18193(14) 0.0482(7) Uani d . 1
N N9 0.7500 0.7500 0.64847(19) 0.0789(9) Uani d SD 1
N N10 0.7681(2) 0.7068(7) 0.7487(3) 0.0789(9) Uani d PD 0.50
H H10A 0.7842 0.7041 0.7834 0.095 Uiso calc PR 0.50
C C13 0.78353(16) 0.7509(9) 0.6908(2) 0.0789(9) Uani d PD 0.50
H H13 0.8131 0.7777 0.6819 0.095 Uiso calc PR 0.50
C C14 0.7240(2) 0.6669(9) 0.7465(3) 0.0789(9) Uani d PD 0.50
H H14 0.7053 0.6331 0.7794 0.095 Uiso calc PR 0.50
C C15 0.71499(17) 0.6904(9) 0.6824(3) 0.0789(9) Uani d PD 0.50
H H15 0.6874 0.6679 0.6633 0.095 Uiso calc PR 0.50
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'
Mn Mn 0.3368 0.7283 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Mn1 N1 5_656 . 180.00(12)
N1 Mn1 N3 5_656 5_656 88.89(9)
N1 Mn1 N3 . 5_656 91.11(9)
N1 Mn1 N3 5_656 . 91.11(9)
N1 Mn1 N3 . . 88.89(9)
N3 Mn1 N3 5_656 . 180.00(8)
N1 Mn1 N5 5_656 5_656 90.80(9)
N1 Mn1 N5 . 5_656 89.20(9)
N3 Mn1 N5 5_656 5_656 90.60(9)
N3 Mn1 N5 . 5_656 89.40(9)
N1 Mn1 N5 5_656 . 89.20(9)
N1 Mn1 N5 . . 90.80(9)
N3 Mn1 N5 5_656 . 89.40(9)
N3 Mn1 N5 . . 90.60(9)
N5 Mn1 N5 5_656 . 180.00(9)
O2W Mn2 N9 . . 180.0000(10)
O2W Mn2 O1W . 2_665 88.42(5)
N9 Mn2 O1W . 2_665 91.58(5)
O2W Mn2 O1W . . 88.42(5)
N9 Mn2 O1W . . 91.58(5)
O1W Mn2 O1W 2_665 . 176.85(10)
O2W Mn2 N7 . 2_665 89.24(7)
N9 Mn2 N7 . 2_665 90.76(7)
O1W Mn2 N7 2_665 2_665 92.42(9)
O1W Mn2 N7 . 2_665 87.54(9)
O2W Mn2 N7 . . 89.24(7)
N9 Mn2 N7 . . 90.76(7)
O1W Mn2 N7 2_665 . 87.54(9)
O1W Mn2 N7 . . 92.42(9)
N7 Mn2 N7 2_665 . 178.48(14)
C1 N1 C3 . . 103.8(3)
C1 N1 Mn1 . . 126.4(2)
C3 N1 Mn1 . . 128.6(2)
C1 N2 C2 . . 105.8(3)
C1 N2 H2N . . 127.1
C2 N2 H2N . . 127.1
C4 N3 C6 . . 104.3(3)
C4 N3 Mn1 . . 124.7(2)
C6 N3 Mn1 . . 130.6(2)
C4 N4 C5 . . 106.3(3)
C4 N4 H4N . . 126.9
C5 N4 H4N . . 126.9
C7 N5 C9 . . 104.9(3)
C7 N5 Mn1 . . 124.8(2)
C9 N5 Mn1 . . 129.4(2)
C7 N6 C8 . . 106.4(3)
C7 N6 H6N . . 126.8
C8 N6 H6N . . 126.8
C10 N7 C12 . . 103.9(3)
C10 N7 Mn2 . . 130.0(2)
C12 N7 Mn2 . . 126.1(2)
C10 N8 C11 . . 107.1(3)
C10 N8 H8N . . 126.5
C11 N8 H8N . . 126.5
Mn2 O1W H1A . . 116.0
Mn2 O1W H1B . . 116.3
H1A O1W H1B . . 109.0
Mn2 O2W H2A . . 128.0
N1 C1 N2 . . 113.7(3)
N1 C1 H1 . . 123.1
N2 C1 H1 . . 123.1
N2 C2 C3 . . 107.0(4)
N2 C2 H2 . . 126.5
C3 C2 H2 . . 126.5
C2 C3 N1 . . 109.5(4)
C2 C3 H3 . . 125.2
N1 C3 H3 . . 125.2
N3 C4 N4 . . 112.7(3)
N3 C4 H4 . . 123.6
N4 C4 H4 . . 123.6
C6 C5 N4 . . 106.6(3)
C6 C5 H5 . . 126.7
N4 C5 H5 . . 126.7
C5 C6 N3 . . 110.1(3)
C5 C6 H6 . . 124.9
N3 C6 H6 . . 124.9
N5 C7 N6 . . 112.2(3)
N5 C7 H7 . . 123.9
N6 C7 H7 . . 123.9
C9 C8 N6 . . 106.8(3)
C9 C8 H8 . . 126.6
N6 C8 H8 . . 126.6
C8 C9 N5 . . 109.7(3)
C8 C9 H9 . . 125.2
N5 C9 H9 . . 125.2
N7 C10 N8 . . 112.4(3)
N7 C10 H10 . . 123.8
N8 C10 H10 . . 123.8
N8 C11 C12 . . 106.4(4)
N8 C11 H11 . . 126.8
C12 C11 H11 . . 126.8
C11 C12 N7 . . 110.2(4)
C11 C12 H12 . . 124.9
N7 C12 H12 . . 124.9
C21 C20 C29 . . 119.3(3)
C21 C20 C30 . . 117.8(3)
C29 C20 C30 . . 122.9(3)
C20 C21 C22 . . 121.3(3)
C20 C21 H21 . . 119.3
C22 C21 H21 . . 119.3
C23 C22 C21 . . 121.5(3)
C23 C22 H22 . . 119.3
C21 C22 H22 . . 119.3
C22 C23 C24 . . 119.1(3)
C22 C23 C31 . . 117.6(3)
C24 C23 C31 . . 123.3(2)
C25 C24 C29 . . 118.0(3)
C25 C24 C23 . . 122.5(3)
C29 C24 C23 . . 119.4(2)
C26 C25 C24 . . 121.5(3)
C26 C25 H25 . . 119.3
C24 C25 H25 . . 119.3
C25 C26 C27 . . 120.9(3)
C25 C26 H26 . . 119.6
C27 C26 H26 . . 119.6
C28 C27 C26 . . 119.9(3)
C28 C27 H27 . . 120.1
C26 C27 H27 . . 120.1
C27 C28 C29 . . 121.2(3)
C27 C28 H28 . . 119.4
C29 C28 H28 . . 119.4
C28 C29 C24 . . 118.6(3)
C28 C29 C20 . . 122.3(3)
C24 C29 C20 . . 119.1(2)
O4 C30 O3 . . 123.9(3)
O4 C30 C20 . . 119.4(3)
O3 C30 C20 . . 116.7(3)
O1 C31 O2 . . 125.1(3)
O1 C31 C23 . . 117.6(3)
O2 C31 C23 . . 117.3(3)
C13 N9 C15 . . 103.7(4)
C13 N9 Mn2 . . 131.2(3)
C15 N9 Mn2 . . 120.6(3)
C13 N10 C14 . . 112.6(6)
C13 N10 H10A . . 123.7
C14 N10 H10A . . 123.7
N9 C13 N10 . . 109.0(5)
N9 C13 H13 . . 125.5
N10 C13 H13 . . 125.5
N10 C14 C15 . . 100.0(6)
N10 C14 H14 . . 130.0
C15 C14 H14 . . 130.0
C14 C15 N9 . . 114.3(5)
C14 C15 H15 . . 122.9
N9 C15 H15 . . 122.9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N1 5_656 2.250(3) ?
Mn1 N1 . 2.250(3) y
Mn1 N3 5_656 2.271(2) ?
Mn1 N3 . 2.271(2) y
Mn1 N5 5_656 2.276(2) ?
Mn1 N5 . 2.276(2) y
Mn2 N7 2_665 2.283(3) ?
Mn2 N7 . 2.283(3) y
Mn2 N9 . 2.190(4) y
Mn2 O1W 2_665 2.265(2) ?
Mn2 O1W . 2.265(2) y
Mn2 O2W . 2.129(3) y
N1 C1 . 1.302(4) ?
N1 C3 . 1.352(4) ?
N2 C1 . 1.316(4) ?
N2 C2 . 1.335(5) ?
N2 H2N . 0.8600 ?
N3 C4 . 1.314(4) ?
N3 C6 . 1.360(4) ?
N4 C4 . 1.327(4) ?
N4 C5 . 1.356(5) ?
N4 H4N . 0.8600 ?
N5 C7 . 1.319(4) ?
N5 C9 . 1.355(4) ?
N6 C7 . 1.330(4) ?
N6 C8 . 1.355(5) ?
N6 H6N . 0.8600 ?
N7 C10 . 1.312(4) ?
N7 C12 . 1.372(5) ?
N8 C10 . 1.335(5) ?
N8 C11 . 1.342(5) ?
N8 H8N . 0.8600 ?
O1 C31 . 1.248(3) ?
O2 C31 . 1.262(4) ?
O3 C30 . 1.239(4) ?
O4 C30 . 1.230(4) ?
O1W H1A . 0.9331 ?
O1W H1B . 0.8576 ?
O2W H2A . 0.8542 ?
C1 H1 . 0.9300 ?
C2 C3 . 1.349(6) ?
C2 H2 . 0.9300 ?
C3 H3 . 0.9300 ?
C4 H4 . 0.9300 ?
C5 C6 . 1.344(5) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.351(5) ?
C8 H8 . 0.9300 ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.346(6) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C20 C21 . 1.363(4) ?
C20 C29 . 1.432(4) ?
C20 C30 . 1.521(4) ?
C21 C22 . 1.412(4) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.362(4) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.433(4) ?
C23 C31 . 1.520(4) ?
C24 C25 . 1.425(4) ?
C24 C29 . 1.430(4) ?
C25 C26 . 1.350(4) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.406(5) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.366(5) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.423(4) ?
C28 H28 . 0.9300 ?
N9 C13 . 1.3195(10) ?
N9 C13 2_665 1.3195(10) ?
N9 C15 2_665 1.3703(10) ?
N9 C15 . 1.3703(10) ?
N10 C13 . 1.3400(10) ?
N10 C14 . 1.3597(11) ?
N10 H10A . 0.8600 ?
C13 H13 . 0.9300 ?
C14 C15 . 1.3603(11) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
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
O1W H1A O4 . 0.93 1.85 2.772(3) 170 y
O1W H1B O1 7_566 0.86 2.02 2.875(3) 175 y
O2W H2A O3 2_665 0.85 1.78 2.624(3) 172 y
N2 H2N O4 . 0.86 1.87 2.730(4) 176 y
N4 H4N O2 7_556 0.86 1.91 2.765(3) 177 y
N6 H6N O2 5_656 0.86 1.95 2.810(4) 178 y
N8 H8N O1 7_576 0.86 2.02 2.870(4) 167 y
N10 H10A O3 8_756 0.86 1.78 2.560(7) 150 y
