#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/23/2222363.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_2222363
loop_
_publ_author_name
'Nie, Jing-Jing'
'Li, Jun-Hua'
'Xu, Duan-Jun'
_publ_section_title
;
 Hexakis(1H-imidazole-κN³)cobalt(II)
 triaquatris(1H-imidazole-κN³)cobalt(II)
 bis(naphthalene-1,4-dicarboxylate)
;
_journal_coeditor_code           HK2715
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m822
_journal_page_last               m823
_journal_paper_doi               10.1107/S1600536809023794
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Co (C3 H4 N2)6] [Co (C3 H4 N2)3 (H2 O)3] (C12 H6 O4)2'
_chemical_formula_moiety
'C18 H24 Co N12 2+, C9 H18 Co N6 O3 2+, 2(C12 H6 O4 2-)'
_chemical_formula_sum            'C51 H54 Co2 N18 O11'
_chemical_formula_weight         1212.98
_chemical_name_systematic
;
Hexakis(1H-imidazole-κN³)cobalt(II)
triaquatris(1H-imidazole-κN³)cobalt(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                   29.388(3)
_cell_length_b                   9.3275(11)
_cell_length_c                   20.475(2)
_cell_measurement_reflns_used    5022
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.60
_cell_volume                     5612.5(10)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57832
_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    0.666
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5058
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0393
_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)+(0.0416P)²+3.4164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                3916
_reflns_number_total             5058
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk2715.cif
_cod_data_source_block           I
_cod_database_code               2222363
_cod_database_fobs_code          2222363
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.5000 0.0000 0.5000 0.03475(13) Uani d S 1 . .
Co Co2 0.7500 0.7500 0.54463(2) 0.03692(14) Uani d S 1 . .
N N1 0.53139(7) 0.2076(2) 0.50438(10) 0.0415(5) Uani d . 1 . .
N N2 0.58320(9) 0.3736(3) 0.49130(13) 0.0592(7) Uani d . 1 . .
H H2N 0.6056 0.4202 0.4747 0.071 Uiso calc R 1 . .
N N3 0.54621(7) -0.0709(2) 0.57572(10) 0.0408(5) Uani d . 1 . .
N N4 0.58380(8) -0.2194(2) 0.63945(11) 0.0500(6) Uani d . 1 . .
H H4N 0.5921 -0.2979 0.6580 0.060 Uiso calc R 1 . .
N N5 0.45060(7) 0.0639(2) 0.57347(10) 0.0434(5) Uani d . 1 . .
N N6 0.41451(9) 0.0695(3) 0.66759(12) 0.0575(6) Uani d . 1 . .
H H6N 0.4088 0.0574 0.7084 0.069 Uiso calc R 1 . .
N N7 0.72100(8) 0.9634(2) 0.54290(11) 0.0467(5) Uani d . 1 . .
N N8 0.69494(9) 1.1752(3) 0.57111(14) 0.0601(7) Uani d . 1 . .
H H8N 0.6866 1.2456 0.5955 0.072 Uiso calc R 1 . .
O O1 0.65890(7) 0.0726(2) 0.13247(9) 0.0575(5) Uani d . 1 . .
O O2 0.60816(7) -0.02645(19) 0.19969(9) 0.0536(5) Uani d . 1 . .
O O3 0.69702(9) 0.6180(3) 0.35989(10) 0.0910(9) Uani d . 1 . .
O O4 0.65260(7) 0.5131(2) 0.43005(9) 0.0614(6) Uani d . 1 . .
O O1W 0.68251(6) 0.65158(18) 0.54162(8) 0.0453(4) Uani d . 1 . .
H H1A 0.6733 0.6170 0.5012 0.068 Uiso d R 1 . .
H H1B 0.6772 0.5888 0.5708 0.068 Uiso d R 1 . .
O O2W 0.7500 0.7500 0.44381(11) 0.0510(7) Uani d S 1 . .
H H2A 0.7342 0.6989 0.4182 0.077 Uiso d R 1 . .
C C1 0.56663(11) 0.2500(3) 0.47050(15) 0.0567(8) Uani d . 1 . .
H H1 0.5787 0.1988 0.4356 0.068 Uiso calc R 1 . .
C C2 0.55829(13) 0.4123(3) 0.54329(19) 0.0742(10) Uani d . 1 . .
H H2 0.5624 0.4933 0.5691 0.089 Uiso calc R 1 . .
C C3 0.52607(12) 0.3104(3) 0.55061(16) 0.0646(9) Uani d . 1 . .
H H3 0.5036 0.3106 0.5826 0.078 Uiso calc R 1 . .
C C4 0.55044(10) -0.2038(3) 0.59620(13) 0.0495(7) Uani d . 1 . .
H H4 0.5321 -0.2788 0.5820 0.059 Uiso calc R 1 . .
C C5 0.60213(11) -0.0882(3) 0.64854(17) 0.0675(9) Uani d . 1 . .
H H5 0.6260 -0.0648 0.6765 0.081 Uiso calc R 1 . .
C C6 0.57913(11) 0.0025(3) 0.60917(16) 0.0602(8) Uani d . 1 . .
H H6 0.5848 0.1003 0.6053 0.072 Uiso calc R 1 . .
C C7 0.45256(10) 0.0328(3) 0.63626(13) 0.0499(7) Uani d . 1 . .
H H7 0.4775 -0.0098 0.6563 0.060 Uiso calc R 1 . .
C C8 0.38665(12) 0.1295(4) 0.62264(17) 0.0712(9) Uani d . 1 . .
H H8 0.3577 0.1665 0.6300 0.085 Uiso calc R 1 . .
C C9 0.40880(11) 0.1255(4) 0.56533(16) 0.0639(9) Uani d . 1 . .
H H9 0.3974 0.1595 0.5259 0.077 Uiso calc R 1 . .
C C10 0.71170(11) 1.0496(3) 0.59131(16) 0.0599(8) Uani d . 1 . .
H H10 0.7162 1.0263 0.6350 0.072 Uiso calc R 1 . .
C C11 0.69356(13) 1.1707(4) 0.50581(19) 0.0776(11) Uani d . 1 . .
H H11 0.6836 1.2429 0.4779 0.093 Uiso calc R 1 . .
C C12 0.70948(13) 1.0405(4) 0.48858(17) 0.0750(10) Uani d . 1 . .
H H12 0.7122 1.0078 0.4459 0.090 Uiso calc R 1 . .
C C20 0.65783(9) 0.4146(3) 0.32301(12) 0.0404(6) Uani d . 1 . .
C C21 0.69252(10) 0.3443(3) 0.29285(14) 0.0558(8) Uani d . 1 . .
H H21 0.7224 0.3683 0.3032 0.067 Uiso calc R 1 . .
C C22 0.68432(10) 0.2362(3) 0.24652(14) 0.0535(7) Uani d . 1 . .
H H22 0.7088 0.1905 0.2267 0.064 Uiso calc R 1 . .
C C23 0.64097(9) 0.1970(3) 0.23010(12) 0.0391(6) Uani d . 1 . .
C C24 0.60349(8) 0.2713(2) 0.25851(11) 0.0358(6) Uani d . 1 . .
C C25 0.55755(9) 0.2425(3) 0.24077(13) 0.0446(6) Uani d . 1 . .
H H25 0.5514 0.1701 0.2108 0.054 Uiso calc R 1 . .
C C26 0.52253(10) 0.3182(3) 0.26665(14) 0.0539(7) Uani d . 1 . .
H H26 0.4928 0.2956 0.2551 0.065 Uiso calc R 1 . .
C C27 0.53077(10) 0.4302(3) 0.31069(14) 0.0559(8) Uani d . 1 . .
H H27 0.5066 0.4831 0.3272 0.067 Uiso calc R 1 . .
C C28 0.57421(10) 0.4620(3) 0.32946(13) 0.0463(7) Uani d . 1 . .
H H28 0.5792 0.5366 0.3587 0.056 Uiso calc R 1 . .
C C29 0.61191(8) 0.3829(2) 0.30492(11) 0.0368(6) Uani d . 1 . .
C C30 0.66975(10) 0.5234(3) 0.37521(13) 0.0467(7) Uani d . 1 . .
C C31 0.63550(9) 0.0723(3) 0.18330(13) 0.0425(6) Uani d . 1 . .
N N9 0.7500 0.7500 0.64726(14) 0.0532(6) Uani d SD 1 . .
N N10 0.76923(15) 0.7145(5) 0.74775(19) 0.0532(6) Uani d PD 0.50 . .
H H10A 0.7858 0.7124 0.7823 0.064 Uiso calc PR 0.50 . .
C C13 0.78454(12) 0.7510(6) 0.68841(17) 0.0532(6) Uani d PD 0.50 . .
H H13 0.8145 0.7733 0.6780 0.064 Uiso calc PR 0.50 . .
C C14 0.72418(16) 0.6813(6) 0.7466(2) 0.0532(6) Uani d PD 0.50 . .
H H14 0.7056 0.6512 0.7806 0.064 Uiso calc PR 0.50 . .
C C15 0.71334(12) 0.7034(6) 0.68278(19) 0.0532(6) Uani d PD 0.50 . .
H H15 0.6845 0.6885 0.6653 0.064 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'
Co Co 0.3494 0.9721 '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
_geom_angle_publ_flag
N1 Co1 N1 . 5_656 180.00(10) ?
N1 Co1 N3 . . 88.64(8) ?
N1 Co1 N3 5_656 . 91.36(8) ?
N1 Co1 N3 . 5_656 91.36(8) ?
N1 Co1 N3 5_656 5_656 88.64(8) ?
N3 Co1 N3 . 5_656 180.00(12) ?
N1 Co1 N5 . . 90.61(8) ?
N1 Co1 N5 5_656 . 89.39(8) ?
N3 Co1 N5 . . 90.41(8) ?
N3 Co1 N5 5_656 . 89.59(8) ?
N1 Co1 N5 . 5_656 89.38(8) ?
N1 Co1 N5 5_656 5_656 90.62(8) ?
N3 Co1 N5 . 5_656 89.59(8) ?
N3 Co1 N5 5_656 5_656 90.41(8) ?
N5 Co1 N5 . 5_656 180.00(8) ?
O2W Co2 N9 . . 180.0000(10) ?
O2W Co2 N7 . 2_665 89.06(6) ?
N9 Co2 N7 . 2_665 90.94(6) ?
O2W Co2 N7 . . 89.06(6) ?
N9 Co2 N7 . . 90.94(6) ?
N7 Co2 N7 2_665 . 178.12(12) ?
O2W Co2 O1W . 2_665 88.38(4) ?
N9 Co2 O1W . 2_665 91.62(4) ?
N7 Co2 O1W 2_665 2_665 91.63(8) ?
N7 Co2 O1W . 2_665 88.32(8) ?
O2W Co2 O1W . . 88.38(4) ?
N9 Co2 O1W . . 91.62(4) ?
N7 Co2 O1W 2_665 . 88.32(8) ?
N7 Co2 O1W . . 91.63(8) ?
O1W Co2 O1W 2_665 . 176.77(9) ?
C1 N1 C3 . . 104.3(2) ?
C1 N1 Co1 . . 126.23(19) ?
C3 N1 Co1 . . 128.12(19) ?
C1 N2 C2 . . 106.8(3) ?
C1 N2 H2N . . 126.6 ?
C2 N2 H2N . . 126.6 ?
C4 N3 C6 . . 104.2(2) ?
C4 N3 Co1 . . 125.18(18) ?
C6 N3 Co1 . . 130.43(17) ?
C4 N4 C5 . . 106.7(2) ?
C4 N4 H4N . . 126.7 ?
C5 N4 H4N . . 126.7 ?
C7 N5 C9 . . 104.5(2) ?
C7 N5 Co1 . . 125.79(19) ?
C9 N5 Co1 . . 129.15(19) ?
C7 N6 C8 . . 106.6(3) ?
C7 N6 H6N . . 126.7 ?
C8 N6 H6N . . 126.7 ?
C10 N7 C12 . . 104.0(3) ?
C10 N7 Co2 . . 129.5(2) ?
C12 N7 Co2 . . 126.5(2) ?
C10 N8 C11 . . 107.0(3) ?
C10 N8 H8N . . 126.5 ?
C11 N8 H8N . . 126.5 ?
Co2 O1W H1A . . 115.7 ?
Co2 O1W H1B . . 115.8 ?
H1A O1W H1B . . 109.5 ?
Co2 O2W H2A . . 128.3 ?
N1 C1 N2 . . 112.6(3) ?
N1 C1 H1 . . 123.7 ?
N2 C1 H1 . . 123.7 ?
N2 C2 C3 . . 106.3(3) ?
N2 C2 H2 . . 126.8 ?
C3 C2 H2 . . 126.8 ?
C2 C3 N1 . . 109.9(3) ?
C2 C3 H3 . . 125.1 ?
N1 C3 H3 . . 125.1 ?
N3 C4 N4 . . 112.7(3) ?
N3 C4 H4 . . 123.7 ?
N4 C4 H4 . . 123.7 ?
C6 C5 N4 . . 106.6(3) ?
C6 C5 H5 . . 126.7 ?
N4 C5 H5 . . 126.7 ?
C5 C6 N3 . . 109.8(3) ?
C5 C6 H6 . . 125.1 ?
N3 C6 H6 . . 125.1 ?
N5 C7 N6 . . 112.0(3) ?
N5 C7 H7 . . 124.0 ?
N6 C7 H7 . . 124.0 ?
C9 C8 N6 . . 106.8(3) ?
C9 C8 H8 . . 126.6 ?
N6 C8 H8 . . 126.6 ?
C8 C9 N5 . . 110.0(3) ?
C8 C9 H9 . . 125.0 ?
N5 C9 H9 . . 125.0 ?
N7 C10 N8 . . 112.5(3) ?
N7 C10 H10 . . 123.8 ?
N8 C10 H10 . . 123.8 ?
N8 C11 C12 . . 106.2(3) ?
N8 C11 H11 . . 126.9 ?
C12 C11 H11 . . 126.9 ?
C11 C12 N7 . . 110.3(3) ?
C11 C12 H12 . . 124.9 ?
N7 C12 H12 . . 124.8 ?
C21 C20 C29 . . 119.3(2) ?
C21 C20 C30 . . 118.0(2) ?
C29 C20 C30 . . 122.7(2) ?
C20 C21 C22 . . 121.6(3) ?
C20 C21 H21 . . 119.2 ?
C22 C21 H21 . . 119.2 ?
C23 C22 C21 . . 121.2(3) ?
C23 C22 H22 . . 119.4 ?
C21 C22 H22 . . 119.4 ?
C22 C23 C24 . . 119.3(2) ?
C22 C23 C31 . . 117.4(2) ?
C24 C23 C31 . . 123.3(2) ?
C25 C24 C23 . . 122.4(2) ?
C25 C24 C29 . . 118.1(2) ?
C23 C24 C29 . . 119.4(2) ?
C26 C25 C24 . . 121.4(2) ?
C26 C25 H25 . . 119.3 ?
C24 C25 H25 . . 119.3 ?
C25 C26 C27 . . 120.6(3) ?
C25 C26 H26 . . 119.7 ?
C27 C26 H26 . . 119.7 ?
C28 C27 C26 . . 120.3(3) ?
C28 C27 H27 . . 119.8 ?
C26 C27 H27 . . 119.8 ?
C27 C28 C29 . . 121.0(2) ?
C27 C28 H28 . . 119.5 ?
C29 C28 H28 . . 119.5 ?
C28 C29 C20 . . 122.4(2) ?
C28 C29 C24 . . 118.5(2) ?
C20 C29 C24 . . 119.1(2) ?
O3 C30 O4 . . 123.6(2) ?
O3 C30 C20 . . 116.8(2) ?
O4 C30 C20 . . 119.7(2) ?
O1 C31 O2 . . 124.8(2) ?
O1 C31 C23 . . 117.9(2) ?
O2 C31 C23 . . 117.2(2) ?
C13 N9 C13 . 2_665 100.6(4) ?
C13 N9 C15 2_665 2_665 105.6(3) ?
C13 N9 C15 . . 105.6(3) ?
C15 N9 C15 2_665 . 115.9(5) ?
C13 N9 Co2 . . 129.7(2) ?
C13 N9 Co2 2_665 . 129.7(2) ?
C15 N9 Co2 2_665 . 122.0(2) ?
C15 N9 Co2 . . 122.0(2) ?
C13 N10 C14 . . 111.6(4) ?
C13 N10 H10A . . 124.2 ?
C14 N10 H10A . . 124.2 ?
N9 C13 N10 . . 108.6(4) ?
N9 C13 H13 . . 125.7 ?
N10 C13 H13 . . 125.7 ?
C15 C14 N10 . . 102.2(4) ?
C15 C14 C14 . 2_665 94.7(3) ?
C15 C14 H14 . . 128.9 ?
N10 C14 H14 . . 128.9 ?
C14 C14 H14 2_665 . 130.1 ?
C14 C15 N9 . . 111.9(4) ?
C14 C15 H15 . . 124.0 ?
N9 C15 H15 . . 124.0 ?
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
Co1 N1 . 2.146(2) y
Co1 N1 5_656 2.146(2) ?
Co1 N3 . 2.165(2) y
Co1 N3 5_656 2.165(2) ?
Co1 N5 . 2.174(2) y
Co1 N5 5_656 2.174(2) ?
Co2 O1W 2_665 2.1864(17) ?
Co2 O1W . 2.1864(17) y
Co2 O2W . 2.064(2) y
Co2 N7 2_665 2.166(2) ?
Co2 N7 . 2.166(2) y
Co2 N9 . 2.101(3) y
N1 C1 . 1.308(3) ?
N1 C3 . 1.356(4) ?
N2 C1 . 1.322(4) ?
N2 C2 . 1.341(4) ?
N2 H2N . 0.8600 ?
N3 C4 . 1.314(3) ?
N3 C6 . 1.369(4) ?
N4 C4 . 1.329(3) ?
N4 C5 . 1.350(4) ?
N4 H4N . 0.8600 ?
N5 C7 . 1.319(3) ?
N5 C9 . 1.366(4) ?
N6 C7 . 1.334(4) ?
N6 C8 . 1.353(4) ?
N6 H6N . 0.8600 ?
N7 C10 . 1.305(4) ?
N7 C12 . 1.367(4) ?
N8 C10 . 1.336(4) ?
N8 C11 . 1.338(4) ?
N8 H8N . 0.8600 ?
O1 C31 . 1.248(3) ?
O2 C31 . 1.268(3) ?
O3 C30 . 1.232(3) ?
O4 C30 . 1.234(3) ?
O1W H1A . 0.9287 ?
O1W H1B . 0.8504 ?
O2W H2A . 0.8475 ?
C1 H1 . 0.9300 ?
C2 C3 . 1.350(4) ?
C2 H2 . 0.9300 ?
C3 H3 . 0.9300 ?
C4 H4 . 0.9300 ?
C5 C6 . 1.350(4) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.342(4) ?
C8 H8 . 0.9300 ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.348(5) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C20 C21 . 1.361(4) ?
C20 C29 . 1.430(3) ?
C20 C30 . 1.515(3) ?
C21 C22 . 1.405(4) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.368(4) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.426(3) ?
C23 C31 . 1.515(3) ?
C24 C25 . 1.424(4) ?
C24 C29 . 1.431(3) ?
C25 C26 . 1.356(4) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.401(4) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.366(4) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.423(4) ?
C28 H28 . 0.9300 ?
N9 C13 . 1.3190(10) ?
N9 C13 2_665 1.3190(10) ?
N9 C15 2_665 1.3706(10) ?
N9 C15 . 1.3706(10) ?
N10 C13 . 1.3395(10) ?
N10 C14 . 1.3598(10) ?
N10 H10A . 0.8600 ?
C13 H13 . 0.9300 ?
C14 C15 . 1.3597(10) ?
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 2.768(3) 168 y
O1W H1B O1 7_566 0.85 2.04 2.883(3) 173 y
O2W H2A O3 . 0.85 1.79 2.625(3) 171 y
N2 H2N O4 . 0.86 1.87 2.725(3) 174 y
N4 H4N O2 7_556 0.86 1.91 2.766(3) 178 y
N6 H6N O2 5_656 0.86 1.97 2.827(3) 176 y
N8 H8N O1 7_576 0.86 2.03 2.869(3) 166 y
N10 H10A O3 8_756 0.86 1.89 2.658(5) 149 y
