#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/93/2219343.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_2219343
loop_
_publ_author_name
'Li, Jun-Hua'
'Nie, Jing-Jing'
'Xu, Duan-Jun'
_publ_section_title
;
 Hexakis(1H-imidazole-κN³)nickel(II)
 triaquatris(1H-imidazole-κN³)nickel(II)
 bis(naphthalene-1,4-dicarboxylate)
;
_journal_coeditor_code           HB2767
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1108
_journal_page_last               m1109
_journal_paper_doi               10.1107/S1600536808024215
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ni (C3 H4 N2)6] [Ni (C3 H4 N2)3 (H2 O)3] (C12 H6 O4)2'
_chemical_formula_moiety
'C18 H24 Ni N12 2+, C9 H18 Ni N6 O3 2+, 2(C12 H6 O4 2-)'
_chemical_formula_sum            'C51 H54 N18 Ni2 O11'
_chemical_formula_weight         1212.54
_chemical_name_systematic
;
Hexakis(1H-imidazole-\kN³)nickel(II)
triaquatris(1H-imidazole-\kN³)nickel(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                   29.301(7)
_cell_length_b                   9.297(2)
_cell_length_c                   20.381(5)
_cell_measurement_reflns_used    5668
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.2
_cell_volume                     5552(2)
_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      294(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1282
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33285
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.39
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4984
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0559P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                2653
_reflns_number_total             4984
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2767.cif
_cod_data_source_block           I
_cod_database_code               2219343
_cod_database_fobs_code          2219343
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
Ni Ni1 0.5000 0.0000 0.5000 0.0358(2) Uani d S 1
Ni Ni2 0.7500 0.7500 0.54570(4) 0.0380(2) Uani d S 1
N N1 0.53093(12) 0.2040(4) 0.50465(18) 0.0392(9) Uani d . 1
N N2 0.58307(14) 0.3703(4) 0.4922(2) 0.0586(12) Uani d . 1
H H2N 0.6058 0.4167 0.4759 0.070 Uiso calc R 1
N N3 0.54557(13) -0.0704(4) 0.57414(17) 0.0417(10) Uani d . 1
N N4 0.58361(13) -0.2193(4) 0.63876(19) 0.0505(11) Uani d . 1
H H4N 0.5921 -0.2980 0.6573 0.061 Uiso calc R 1
N N5 0.45162(13) 0.0630(4) 0.57239(18) 0.0399(9) Uani d . 1
N N6 0.41513(15) 0.0694(4) 0.6666(2) 0.0570(12) Uani d . 1
H H6N 0.4091 0.0576 0.7075 0.068 Uiso calc R 1
N N7 0.72172(12) 0.9585(4) 0.54389(19) 0.0449(10) Uani d . 1
N N8 0.69577(14) 1.1727(4) 0.5723(2) 0.0612(12) Uani d . 1
H H8N 0.6878 1.2441 0.5966 0.073 Uiso calc R 1
O O1 0.65246(12) 0.5137(4) 0.43190(15) 0.0622(10) Uani d . 1
O O2 0.69666(14) 0.6205(4) 0.36079(17) 0.0887(14) Uani d . 1
O O3 0.65981(12) 0.0720(3) 0.13293(16) 0.0598(10) Uani d . 1
O O4 0.60816(11) -0.0274(3) 0.19982(15) 0.0556(9) Uani d . 1
O O1W 0.68332(10) 0.6562(3) 0.54323(13) 0.0447(8) Uani d . 1
H H1A 0.6741 0.6217 0.5028 0.067 Uiso d R 1
H H1B 0.6780 0.5935 0.5724 0.067 Uiso d R 1
O O2W 0.7500 0.7500 0.44632(18) 0.0498(12) Uani d S 1
H H2A 0.7342 0.6989 0.4207 0.075 Uiso d R 1
C C1 0.56657(18) 0.2458(6) 0.4712(2) 0.0546(14) Uani d . 1
H H1 0.5790 0.1939 0.4365 0.066 Uiso calc R 1
C C2 0.5574(2) 0.4100(6) 0.5438(3) 0.0690(17) Uani d . 1
H H2 0.5610 0.4913 0.5698 0.083 Uiso calc R 1
C C3 0.52539(18) 0.3080(5) 0.5499(3) 0.0598(15) Uani d . 1
H H3 0.5023 0.3089 0.5812 0.072 Uiso calc R 1
C C4 0.54989(17) -0.2028(5) 0.5955(2) 0.0494(13) Uani d . 1
H H4 0.5312 -0.2780 0.5818 0.059 Uiso calc R 1
C C5 0.60167(18) -0.0877(6) 0.6475(3) 0.0652(16) Uani d . 1
H H5 0.6256 -0.0637 0.6755 0.078 Uiso calc R 1
C C6 0.57841(17) 0.0030(5) 0.6078(2) 0.0547(14) Uani d . 1
H H6 0.5840 0.1011 0.6040 0.066 Uiso calc R 1
C C7 0.45366(17) 0.0319(5) 0.6357(2) 0.0501(13) Uani d . 1
H H7 0.4786 -0.0106 0.6561 0.060 Uiso calc R 1
C C8 0.38765(19) 0.1290(6) 0.6211(3) 0.0700(17) Uani d . 1
H H8 0.3587 0.1667 0.6282 0.084 Uiso calc R 1
C C9 0.40963(19) 0.1237(6) 0.5646(3) 0.0635(15) Uani d . 1
H H9 0.3980 0.1568 0.5248 0.076 Uiso calc R 1
C C10 0.71259(18) 1.0466(5) 0.5928(3) 0.0603(15) Uani d . 1
H H10 0.7173 1.0236 0.6367 0.072 Uiso calc R 1
C C11 0.6937(2) 1.1662(6) 0.5064(3) 0.0779(18) Uani d . 1
H H11 0.6832 1.2378 0.4783 0.093 Uiso calc R 1
C C12 0.7098(2) 1.0357(6) 0.4888(3) 0.0743(18) Uani d . 1
H H12 0.7124 1.0028 0.4459 0.089 Uiso calc R 1
C C20 0.65761(16) 0.4155(5) 0.3246(2) 0.0409(12) Uani d . 1
C C21 0.69215(17) 0.3443(5) 0.2948(2) 0.0571(14) Uani d . 1
H H21 0.7221 0.3675 0.3057 0.069 Uiso calc R 1
C C22 0.68420(16) 0.2359(5) 0.2477(2) 0.0541(14) Uani d . 1
H H22 0.7090 0.1911 0.2278 0.065 Uiso calc R 1
C C23 0.64133(15) 0.1953(5) 0.2307(2) 0.0395(11) Uani d . 1
C C24 0.60336(14) 0.2706(5) 0.25953(19) 0.0360(11) Uani d . 1
C C25 0.55749(15) 0.2431(5) 0.2410(2) 0.0443(12) Uani d . 1
H H25 0.5514 0.1709 0.2107 0.053 Uiso calc R 1
C C26 0.52247(17) 0.3195(5) 0.2666(2) 0.0511(13) Uani d . 1
H H26 0.4927 0.2974 0.2544 0.061 Uiso calc R 1
C C27 0.53041(17) 0.4317(5) 0.3111(2) 0.0525(14) Uani d . 1
H H27 0.5061 0.4849 0.3276 0.063 Uiso calc R 1
C C28 0.57430(17) 0.4625(5) 0.3302(2) 0.0493(13) Uani d . 1
H H28 0.5794 0.5366 0.3599 0.059 Uiso calc R 1
C C29 0.61186(15) 0.3837(4) 0.3056(2) 0.0376(11) Uani d . 1
C C30 0.66958(17) 0.5248(5) 0.3766(2) 0.0478(13) Uani d . 1
C C31 0.63586(17) 0.0716(5) 0.1832(2) 0.0447(12) Uani d . 1
N N9 0.7500 0.7500 0.6462(3) 0.0595(12) Uani d SD 1
N N10 0.7702(3) 0.7153(9) 0.7485(3) 0.0595(12) Uani d PD 0.50
H H10A 0.7872 0.7128 0.7829 0.071 Uiso calc PR 0.50
C C13 0.7844(2) 0.7501(13) 0.6881(3) 0.0595(12) Uani d PD 0.50
H H13 0.8144 0.7715 0.6771 0.071 Uiso calc PR 0.50
C C14 0.7248(3) 0.6846(11) 0.7474(4) 0.0595(12) Uani d PD 0.50
H H14 0.7062 0.6550 0.7818 0.071 Uiso calc PR 0.50
C C15 0.7135(2) 0.7078(13) 0.6836(4) 0.0595(12) Uani d PD 0.50
H H15 0.6841 0.6963 0.6671 0.071 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'
Ni Ni 0.3393 1.1124 '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 Ni1 N1 . 5_656 180.0
N1 Ni1 N3 . . 88.56(14)
N1 Ni1 N3 5_656 . 91.44(14)
N1 Ni1 N3 . 5_656 91.44(14)
N1 Ni1 N3 5_656 5_656 88.56(14)
N3 Ni1 N3 . 5_656 180.0
N1 Ni1 N5 . . 90.44(14)
N1 Ni1 N5 5_656 . 89.56(14)
N3 Ni1 N5 . . 90.59(14)
N3 Ni1 N5 5_656 . 89.41(14)
N1 Ni1 N5 . 5_656 89.56(14)
N1 Ni1 N5 5_656 5_656 90.44(14)
N3 Ni1 N5 . 5_656 89.41(14)
N3 Ni1 N5 5_656 5_656 90.59(14)
N5 Ni1 N5 . 5_656 180.0
O2W Ni2 N9 . . 180.0
O2W Ni2 N7 . 2_665 89.00(11)
N9 Ni2 N7 2_665 2_665 91.00(11)
O2W Ni2 N7 . . 89.00(11)
N9 Ni2 N7 . . 91.00(11)
N7 Ni2 N7 2_665 . 178.0(2)
O2W Ni2 O1W . 2_665 88.65(8)
N9 Ni2 O1W . 2_665 91.35(8)
N7 Ni2 O1W 2_665 2_665 90.87(12)
N7 Ni2 O1W . 2_665 89.08(12)
O2W Ni2 O1W . . 88.65(8)
N9 Ni2 O1W . . 91.35(8)
N7 Ni2 O1W 2_665 . 89.08(12)
N7 Ni2 O1W . . 90.87(12)
O1W Ni2 O1W 2_665 . 177.31(15)
C1 N1 C3 . . 103.9(4)
C1 N1 Ni1 . . 126.1(3)
C3 N1 Ni1 . . 128.8(3)
C1 N2 C2 . . 106.7(4)
C1 N2 H2N . . 126.7
C2 N2 H2N . . 126.7
C4 N3 C6 . . 103.5(4)
C4 N3 Ni1 . . 126.0(3)
C6 N3 Ni1 . . 130.4(3)
C4 N4 C5 . . 106.0(4)
C4 N4 H4N . . 127.0
C5 N4 H4N . . 127.0
C7 N5 C9 . . 104.2(4)
C7 N5 Ni1 . . 125.8(3)
C9 N5 Ni1 . . 129.3(3)
C7 N6 C8 . . 106.7(4)
C7 N6 H6N . . 126.6
C8 N6 H6N . . 126.6
C10 N7 C12 . . 103.9(4)
C10 N7 Ni2 . . 129.7(3)
C12 N7 Ni2 . . 126.4(3)
C10 N8 C11 . . 106.7(5)
C10 N8 H8N . . 126.6
C11 N8 H8N . . 126.6
Ni2 O1W H1A . . 115.3
Ni2 O1W H1B . . 115.5
H1A O1W H1B . . 109.4
Ni2 O2W H2A . . 128.2
N1 C1 N2 . . 112.6(4)
N1 C1 H1 . . 123.7
N2 C1 H1 . . 123.7
C3 C2 N2 . . 105.7(5)
C3 C2 H2 . . 127.2
N2 C2 H2 . . 127.2
C2 C3 N1 . . 111.2(5)
C2 C3 H3 . . 124.4
N1 C3 H3 . . 124.4
N3 C4 N4 . . 113.5(4)
N3 C4 H4 . . 123.2
N4 C4 H4 . . 123.2
N4 C5 C6 . . 106.8(5)
N4 C5 H5 . . 126.6
C6 C5 H5 . . 126.6
C5 C6 N3 . . 110.1(4)
C5 C6 H6 . . 124.9
N3 C6 H6 . . 124.9
N5 C7 N6 . . 111.3(4)
N5 C7 H7 . . 124.3
N6 C7 H7 . . 124.3
C9 C8 N6 . . 107.1(5)
C9 C8 H8 . . 126.5
N6 C8 H8 . . 126.5
C8 C9 N5 . . 110.7(5)
C8 C9 H9 . . 124.7
N5 C9 H9 . . 124.7
N7 C10 N8 . . 112.6(5)
N7 C10 H10 . . 123.7
N8 C10 H10 . . 123.7
N8 C11 C12 . . 106.8(5)
N8 C11 H11 . . 126.6
C12 C11 H11 . . 126.6
C11 C12 N7 . . 109.9(5)
C11 C12 H12 . . 125.0
N7 C12 H12 . . 125.0
C21 C20 C29 . . 118.7(4)
C21 C20 C30 . . 118.1(4)
C29 C20 C30 . . 123.2(4)
C20 C21 C22 . . 122.1(4)
C20 C21 H21 . . 119.0
C22 C21 H21 . . 119.0
C23 C22 C21 . . 121.7(4)
C23 C22 H22 . . 119.2
C21 C22 H22 . . 119.2
C22 C23 C24 . . 118.4(4)
C22 C23 C31 . . 118.3(4)
C24 C23 C31 . . 123.3(4)
C25 C24 C29 . . 118.1(4)
C25 C24 C23 . . 122.4(4)
C29 C24 C23 . . 119.4(4)
C26 C25 C24 . . 121.5(4)
C26 C25 H25 . . 119.3
C24 C25 H25 . . 119.3
C25 C26 C27 . . 120.9(5)
C25 C26 H26 . . 119.5
C27 C26 H26 . . 119.5
C28 C27 C26 . . 119.6(5)
C28 C27 H27 . . 120.2
C26 C27 H27 . . 120.2
C27 C28 C29 . . 121.4(4)
C27 C28 H28 . . 119.3
C29 C28 H28 . . 119.3
C28 C29 C20 . . 121.9(4)
C28 C29 C24 . . 118.5(4)
C20 C29 C24 . . 119.5(4)
O2 C30 O1 . . 123.9(4)
O2 C30 C20 . . 116.8(4)
O1 C30 C20 . . 119.3(4)
O3 C31 O4 . . 125.6(4)
O3 C31 C23 . . 117.7(4)
O4 C31 C23 . . 116.6(4)
C13 N9 C15 . . 103.6(6)
C13 N9 Ni2 . . 130.3(4)
C15 N9 Ni2 . . 123.8(4)
C13 N10 C14 . . 109.8(8)
C13 N10 H10A . . 125.1
C14 N10 H10A . . 125.1
N9 C13 N10 . . 111.0(7)
N9 C13 H13 . . 124.5
N10 C13 H13 . . 124.5
C15 C14 N10 . . 102.8(8)
C15 C14 C14 . 2_665 95.0(5)
C15 C14 H14 . . 128.6
N10 C14 H14 . . 128.6
C14 C14 H14 2_665 . 129.9
C14 C15 N9 . . 112.8(7)
C14 C15 H15 . . 123.6
N9 C15 H15 . . 123.6
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
Ni1 N1 . 2.104(3) y
Ni1 N1 5_656 2.104(3) ?
Ni1 N3 . 2.120(4) y
Ni1 N3 5_656 2.120(4) ?
Ni1 N5 . 2.128(4) y
Ni1 N5 5_656 2.128(4) ?
Ni2 O1W 2_665 2.140(3) ?
Ni2 O1W . 2.140(3) y
Ni2 O2W . 2.025(4) y
Ni2 N7 2_665 2.108(4) ?
Ni2 N7 . 2.108(4) y
Ni2 N9 2_665 2.048(5) ?
Ni2 N9 . 2.048(5) y
N1 C1 . 1.306(5) ?
N1 C3 . 1.346(6) ?
N2 C1 . 1.325(6) ?
N2 C2 . 1.345(6) ?
N2 H2N . 0.8600 ?
N3 C4 . 1.312(5) ?
N3 C6 . 1.365(5) ?
N4 C4 . 1.333(5) ?
N4 C5 . 1.344(6) ?
N4 H4N . 0.8600 ?
N5 C7 . 1.323(5) ?
N5 C9 . 1.363(6) ?
N6 C7 . 1.339(5) ?
N6 C8 . 1.347(6) ?
N6 H6N . 0.8600 ?
N7 C10 . 1.317(6) ?
N7 C12 . 1.377(6) ?
N8 C10 . 1.338(6) ?
N8 C11 . 1.347(6) ?
N8 H8N . 0.8600 ?
O1 C30 . 1.238(5) ?
O2 C30 . 1.235(5) ?
O3 C31 . 1.243(5) ?
O4 C31 . 1.272(5) ?
O1W H1A . 0.9247 ?
O1W H1B . 0.8470 ?
O2W H2A . 0.8443 ?
C1 H1 . 0.9300 ?
C2 C3 . 1.338(7) ?
C2 H2 . 0.9300 ?
C3 H3 . 0.9300 ?
C4 H4 . 0.9300 ?
C5 C6 . 1.353(6) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.321(6) ?
C8 H8 . 0.9300 ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.349(7) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C20 C21 . 1.353(6) ?
C20 C29 . 1.426(6) ?
C20 C30 . 1.510(6) ?
C21 C22 . 1.411(6) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.357(6) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.440(6) ?
C23 C31 . 1.511(6) ?
C24 C25 . 1.419(6) ?
C24 C29 . 1.432(5) ?
C25 C26 . 1.352(6) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.402(6) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.374(6) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.414(6) ?
C28 H28 . 0.9300 ?
N9 N9 2_665 0.000(10) ?
N9 C13 . 1.3201(11) ?
N9 C13 2_665 1.3201(11) ?
N9 C15 2_665 1.3703(11) ?
N9 C15 . 1.3703(11) ?
N10 C13 . 1.3399(11) ?
N10 C14 . 1.3603(11) ?
N10 H10A . 0.8600 ?
C13 H13 . 0.9300 ?
C14 C15 . 1.3599(11) ?
C14 C14 2_665 1.912(16) ?
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 O1 . 0.92 1.87 2.779(4) 167 y
O1W H1B O3 7_566 0.85 2.04 2.884(4) 172 y
O2W H2A O2 . 0.84 1.80 2.633(5) 170 y
N2 H2N O1 . 0.86 1.87 2.724(5) 174 y
N4 H4N O4 7_556 0.86 1.90 2.759(5) 177 y
N6 H6N O4 5_656 0.86 1.98 2.834(5) 177 y
N8 H8N O3 7_576 0.86 2.04 2.876(5) 165 y
N10 H10A O2 8_756 0.86 1.87 2.638(8) 149 y
