#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/07/2220783.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_2220783
loop_
_publ_author_name
'Aghabozorg, Hossein'
'Attar Gharamaleki, Jafar'
'Olmstead, Marilyn M.'
'Derikvand, Zohreh'
'Hooshmand, Shabnam'
_publ_section_title
;
 Hydroxonium hydrate tris(2,4,6-triamino-1,3,5-triazin-1-ium)
 bis[bis(pyridine-2,6-dicarboxylato)cuprate(II)]
 pyridine-2,6-dicarboxylic acid hexahydrate
;
_journal_coeditor_code           GW2056
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m186
_journal_page_last               m187
_journal_paper_doi               10.1107/S1600536809000828
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'(H5 O2) (C3 H7 N6)3 [Cu (C7 H3 N O4)2]2, C7 H5 N O4, 6H2 O'
_chemical_formula_moiety
'H5 O2 +, 3(C3 H7 N6 +), 2(C14 H6 Cu N2 O8 2-), C7 H5 N O4, 6(H2 O)'
_chemical_formula_sum            'C44 H55 Cu2 N23 O28'
_chemical_formula_weight         1481.19
_chemical_name_common            3[melamineH][H5O2][Cu(pydc)2].(pydcH2).6H2O
_chemical_name_systematic
;
Hydroxonium hydrate tris(2,4,6-triamino-1,3,5-triazin-1-ium)
bis[bis(pyridine-2,6-dicarboxylato)cuprate(II)] pyridine-2,6-dicarboxylic
acid hexahydrate
;
_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                 108.327(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.575(3)
_cell_length_b                   22.814(3)
_cell_length_c                   9.8068(12)
_cell_measurement_reflns_used    6004
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.8
_cell_volume                     5856.5(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al.,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26801
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.772
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         5309
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0346
_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)+(0.0411P)²+8.7866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                3805
_reflns_number_total             5309
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gw2056.cif
_cod_data_source_block           I
_cod_original_cell_volume        5856.5(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2220783
_cod_database_fobs_code          2220783
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_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
Cu Cu1 0.157851(13) 0.631029(17) -0.05095(3) 0.03071(12) Uani d . 1 . .
O O1 0.09962(8) 0.63287(9) 0.0509(2) 0.0352(5) Uani d . 1 . .
O O2 0.04357(8) 0.57153(9) 0.0993(2) 0.0396(5) Uani d . 1 . .
O O3 0.21154(8) 0.59453(9) -0.1422(2) 0.0359(5) Uani d . 1 . .
O O4 0.24379(8) 0.50682(10) -0.1733(2) 0.0441(6) Uani d . 1 . .
O O5 0.21596(7) 0.65786(9) 0.1601(2) 0.0327(5) Uani d . 1 . .
O O6 0.25253(8) 0.73927(9) 0.2729(2) 0.0362(5) Uani d . 1 . .
O O7 0.10282(8) 0.65042(10) -0.2763(2) 0.0374(5) Uani d . 1 . .
O O8 0.07941(8) 0.72696(9) -0.4265(2) 0.0377(5) Uani d . 1 . .
N N1 0.14634(9) 0.54895(11) -0.0330(2) 0.0280(6) Uani d . 1 . .
N N2 0.16513(8) 0.71590(11) -0.0740(2) 0.0291(6) Uani d . 1 . .
C C1 0.08130(11) 0.58215(13) 0.0608(3) 0.0295(7) Uani d . 1 . .
C C2 0.10898(10) 0.53146(13) 0.0179(3) 0.0279(6) Uani d . 1 . .
C C3 0.09751(11) 0.47292(14) 0.0232(3) 0.0336(7) Uani d . 1 . .
H H3 0.0712 0.4607 0.0603 0.040 Uiso calc R 1 . .
C C4 0.12506(11) 0.43224(15) -0.0267(3) 0.0377(7) Uani d . 1 . .
H H4 0.1177 0.3916 -0.0245 0.045 Uiso calc R 1 . .
C C5 0.16359(11) 0.45086(15) -0.0803(3) 0.0366(8) Uani d . 1 . .
H H5 0.1826 0.4233 -0.1156 0.044 Uiso calc R 1 . .
C C6 0.17368(11) 0.50997(14) -0.0810(3) 0.0296(7) Uani d . 1 . .
C C7 0.21347(11) 0.53866(14) -0.1368(3) 0.0327(7) Uani d . 1 . .
C C8 0.22339(10) 0.71221(14) 0.1673(3) 0.0296(7) Uani d . 1 . .
C C9 0.19487(10) 0.74812(14) 0.0362(3) 0.0287(7) Uani d . 1 . .
C C10 0.19848(11) 0.80844(14) 0.0269(3) 0.0341(7) Uani d . 1 . .
H H10 0.2197 0.8303 0.1056 0.041 Uiso calc R 1 . .
C C11 0.17062(11) 0.83657(15) -0.0989(3) 0.0364(7) Uani d . 1 . .
H H11 0.1724 0.8779 -0.1073 0.044 Uiso calc R 1 . .
C C12 0.14016(11) 0.80339(14) -0.2120(3) 0.0333(7) Uani d . 1 . .
H H12 0.1210 0.8216 -0.2993 0.040 Uiso calc R 1 . .
C C13 0.13815(10) 0.74347(14) -0.1956(3) 0.0289(7) Uani d . 1 . .
C C14 0.10436(10) 0.70318(14) -0.3083(3) 0.0301(7) Uani d . 1 . .
N N3 0.31880(9) 0.69464(11) 0.5251(2) 0.0276(5) Uani d D 1 . .
H H3A 0.3001(9) 0.7133(11) 0.449(2) 0.029(8) Uiso d D 1 . .
N N4 0.34173(9) 0.60470(11) 0.6466(2) 0.0279(5) Uani d . 1 . .
N N5 0.37566(9) 0.69628(11) 0.7606(2) 0.0283(5) Uani d . 1 . .
N N6 0.28551(9) 0.60781(12) 0.4159(2) 0.0308(6) Uani d D 1 . .
H H6A 0.2790(12) 0.5702(5) 0.415(3) 0.045(10) Uiso d D 1 . .
H H6B 0.2656(10) 0.6283(12) 0.344(2) 0.038(9) Uiso d D 1 . .
N N7 0.39782(10) 0.60852(12) 0.8748(3) 0.0348(6) Uani d D 1 . .
H H7A 0.4185(10) 0.6269(12) 0.950(2) 0.043(9) Uiso d D 1 . .
H H7B 0.3957(13) 0.5701(5) 0.877(4) 0.054(11) Uiso d D 1 . .
N N8 0.35019(10) 0.78255(12) 0.6365(3) 0.0324(6) Uani d D 1 . .
H H8A 0.3686(9) 0.8009(11) 0.714(2) 0.030(8) Uiso d D 1 . .
H H8B 0.3313(11) 0.8021(13) 0.561(2) 0.053(11) Uiso d D 1 . .
C C15 0.31528(10) 0.63496(13) 0.5310(3) 0.0273(6) Uani d . 1 . .
C C16 0.37112(10) 0.63705(13) 0.7578(3) 0.0273(6) Uani d . 1 . .
C C17 0.34873(10) 0.72446(13) 0.6423(3) 0.0270(6) Uani d . 1 . .
N N9 0.02898(8) 0.83461(10) -0.1285(2) 0.0271(5) Uani d . 1 . .
N N10 0.0000 0.74606(16) -0.2500 0.0301(8) Uani d SD 1 . .
H H10A 0.0000 0.7074(5) -0.2500 0.057(16) Uiso d SD 1 . .
N N11 0.0000 0.91967(15) -0.2500 0.0308(8) Uani d SD 1 . .
H H11A -0.0184(10) 0.9405(12) -0.324(2) 0.040(9) Uiso d D 1 . .
N N12 0.05475(10) 0.74580(12) -0.0180(3) 0.0356(6) Uani d D 1 . .
H H12A 0.0731(10) 0.7644(12) 0.059(2) 0.036(9) Uiso d D 1 . .
H H12B 0.0558(13) 0.7072(5) -0.020(4) 0.053(11) Uiso d D 1 . .
C C18 0.0000 0.86200(17) -0.2500 0.0244(8) Uani d S 1 . .
C C19 0.02795(10) 0.77645(13) -0.1311(3) 0.0277(6) Uani d . 1 . .
O O9 0.06509(9) 0.99585(10) -0.0244(2) 0.0508(7) Uani d . 1 . .
O O10 0.09675(8) 1.07950(9) 0.0842(2) 0.0334(5) Uani d D 1 . .
H H10B 0.1173(12) 1.0565(14) 0.142(3) 0.075(14) Uiso d D 1 . .
N N13 0.0000 1.05523(15) -0.2500 0.0279(8) Uani d S 1 . .
C C20 0.0000 1.17795(19) -0.2500 0.0344(10) Uani d S 1 . .
H H20 0.0000 1.2196 -0.2500 0.056(15) Uiso calc SR 1 . .
C C21 0.03105(11) 1.14704(13) -0.1331(3) 0.0301(7) Uani d . 1 . .
H H21 0.0522 1.1670 -0.0509 0.029(8) Uiso calc R 1 . .
C C22 0.03049(10) 1.08601(12) -0.1391(3) 0.0256(6) Uani d . 1 . .
C C23 0.06522(11) 1.04884(14) -0.0217(3) 0.0302(7) Uani d . 1 . .
O O11 0.0000 0.48788(15) 0.2500 0.0428(8) Uani d S 1 . .
H H11B -0.0111(14) 0.5073(16) 0.302(4) 0.053(11) Uiso d . 1 . .
O O12 -0.01661(12) 0.66299(13) 0.1148(3) 0.0631(8) Uani d D 1 . .
H H12C -0.0356(13) 0.6839(16) 0.049(3) 0.079(14) Uiso d D 1 . .
H H12D 0.0013(16) 0.6374(16) 0.092(5) 0.100(18) Uiso d D 1 . .
H H12E 0.0000 0.672(4) 0.2500 0.17(3) Uiso d S 1 . .
O O13 0.16865(9) 1.01368(11) 0.2655(2) 0.0372(5) Uani d D 1 . .
H H13A 0.1944(10) 1.0045(19) 0.242(4) 0.080(15) Uiso d D 1 . .
H H13B 0.1636(16) 0.9829(11) 0.306(4) 0.079(15) Uiso d D 1 . .
O O14 0.28646(9) 0.84247(11) 0.3914(2) 0.0411(6) Uani d D 1 . .
H H14A 0.2740(12) 0.8119(9) 0.347(3) 0.043(10) Uiso d D 1 . .
H H14B 0.2899(17) 0.8674(14) 0.333(4) 0.088(16) Uiso d D 1 . .
O O15 -0.0086(2) 0.6313(2) -0.2238(8) 0.0471(15) Uani d PD 0.50 A -1
H H15A -0.006(3) 0.599(2) -0.261(12) 0.07(3) Uiso d PD 0.50 B -1
H H15B -0.0385(11) 0.630(3) -0.219(8) 0.06(3) Uiso d PD 0.50 C -1
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'
Cu Cu 0.3201 1.2651 '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 Cu1 N2 . . 176.51(9) ?
N1 Cu1 O3 . . 79.24(9) ?
N2 Cu1 O3 . . 103.15(9) ?
N1 Cu1 O1 . . 78.83(9) ?
N2 Cu1 O1 . . 98.79(9) ?
O3 Cu1 O1 . . 158.06(8) ?
N1 Cu1 O5 . . 105.67(8) ?
N2 Cu1 O5 . . 76.75(8) ?
O3 Cu1 O5 . . 95.97(8) ?
O1 Cu1 O5 . . 89.28(8) ?
N1 Cu1 O7 . . 101.42(9) ?
N2 Cu1 O7 . . 76.13(8) ?
O3 Cu1 O7 . . 90.42(7) ?
O1 Cu1 O7 . . 94.57(7) ?
O5 Cu1 O7 . . 152.87(8) ?
C1 O1 Cu1 . . 112.94(18) ?
C7 O3 Cu1 . . 113.53(18) ?
C8 O5 Cu1 . . 111.97(16) ?
C14 O7 Cu1 . . 111.32(18) ?
C2 N1 C6 . . 121.0(3) ?
C2 N1 Cu1 . . 119.6(2) ?
C6 N1 Cu1 . . 119.2(2) ?
C13 N2 C9 . . 118.8(3) ?
C13 N2 Cu1 . . 120.9(2) ?
C9 N2 Cu1 . . 120.15(18) ?
O2 C1 O1 . . 126.2(3) ?
O2 C1 C2 . . 118.7(3) ?
O1 C1 C2 . . 115.1(3) ?
N1 C2 C3 . . 121.0(3) ?
N1 C2 C1 . . 112.9(3) ?
C3 C2 C1 . . 126.0(3) ?
C2 C3 C4 . . 118.7(3) ?
C2 C3 H3 . . 120.7 ?
C4 C3 H3 . . 120.7 ?
C3 C4 C5 . . 119.9(3) ?
C3 C4 H4 . . 120.1 ?
C5 C4 H4 . . 120.1 ?
C6 C5 C4 . . 118.7(3) ?
C6 C5 H5 . . 120.6 ?
C4 C5 H5 . . 120.6 ?
N1 C6 C5 . . 120.7(3) ?
N1 C6 C7 . . 112.9(3) ?
C5 C6 C7 . . 126.4(3) ?
O4 C7 O3 . . 126.5(3) ?
O4 C7 C6 . . 118.7(3) ?
O3 C7 C6 . . 114.8(3) ?
O5 C8 O6 . . 125.7(3) ?
O5 C8 C9 . . 117.0(3) ?
O6 C8 C9 . . 117.4(3) ?
N2 C9 C10 . . 121.8(3) ?
N2 C9 C8 . . 114.0(3) ?
C10 C9 C8 . . 124.3(3) ?
C9 C10 C11 . . 119.1(3) ?
C9 C10 H10 . . 120.4 ?
C11 C10 H10 . . 120.4 ?
C12 C11 C10 . . 119.0(3) ?
C12 C11 H11 . . 120.5 ?
C10 C11 H11 . . 120.5 ?
C13 C12 C11 . . 119.0(3) ?
C13 C12 H12 . . 120.5 ?
C11 C12 H12 . . 120.5 ?
N2 C13 C12 . . 122.3(3) ?
N2 C13 C14 . . 113.9(3) ?
C12 C13 C14 . . 123.7(2) ?
O7 C14 O8 . . 126.2(3) ?
O7 C14 C13 . . 117.7(2) ?
O8 C14 C13 . . 116.1(3) ?
C15 N3 C17 . . 119.5(2) ?
C15 N3 H3A . . 119.4(19) ?
C17 N3 H3A . . 121.0(19) ?
C15 N4 C16 . . 115.6(3) ?
C17 N5 C16 . . 116.2(2) ?
C15 N6 H6A . . 123(2) ?
C15 N6 H6B . . 120(2) ?
H6A N6 H6B . . 116(3) ?
C16 N7 H7A . . 122(2) ?
C16 N7 H7B . . 120(2) ?
H7A N7 H7B . . 119(3) ?
C17 N8 H8A . . 117(2) ?
C17 N8 H8B . . 122(2) ?
H8A N8 H8B . . 121(3) ?
N6 C15 N4 . . 120.7(3) ?
N6 C15 N3 . . 117.6(2) ?
N4 C15 N3 . . 121.7(3) ?
N7 C16 N4 . . 117.3(3) ?
N7 C16 N5 . . 116.8(3) ?
N4 C16 N5 . . 125.9(2) ?
N8 C17 N5 . . 120.3(3) ?
N8 C17 N3 . . 118.6(2) ?
N5 C17 N3 . . 121.1(3) ?
C19 N9 C18 . . 116.1(2) ?
C19 N10 C19 . 2_554 119.1(4) ?
C19 N10 H10A . . 120.47(18) ?
C19 N10 H10A 2_554 . 120.47(18) ?
C18 N11 H11A . . 123(2) ?
C19 N12 H12A . . 119(2) ?
C19 N12 H12B . . 121(2) ?
H12A N12 H12B . . 120(3) ?
N11 C18 N9 . 2_554 117.36(18) ?
N11 C18 N9 . . 117.36(18) ?
N9 C18 N9 2_554 . 125.3(4) ?
N12 C19 N9 . . 120.6(3) ?
N12 C19 N10 . . 117.6(3) ?
N9 C19 N10 . . 121.7(3) ?
C23 O10 H10B . . 110(3) ?
C22 N13 C22 . 2_554 117.0(3) ?
C21 C20 C21 2_554 . 118.9(4) ?
C21 C20 H20 2_554 . 120.5 ?
C21 C20 H20 . . 120.5 ?
C20 C21 C22 . . 118.5(3) ?
C20 C21 H21 . . 120.7 ?
C22 C21 H21 . . 120.7 ?
N13 C22 C21 . . 123.5(3) ?
N13 C22 C23 . . 114.2(3) ?
C21 C22 C23 . . 122.3(2) ?
O9 C23 O10 . . 122.8(3) ?
O9 C23 C22 . . 123.3(2) ?
O10 C23 C22 . . 113.9(3) ?
H12C O12 H12D . . 118(4) ?
H12C O12 H12E . . 130(4) ?
H12D O12 H12E . . 109(4) ?
H13A O13 H13B . . 102(4) ?
H14A O14 H14B . . 109(4) ?
H15A O15 H15B . . 102(3) ?
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
Cu1 N1 . 1.916(3) ?
Cu1 N2 . 1.967(3) ?
Cu1 O3 . 2.126(2) ?
Cu1 O1 . 2.142(2) ?
Cu1 O5 . 2.2670(19) ?
Cu1 O7 . 2.296(2) ?
O1 C1 . 1.279(3) ?
O2 C1 . 1.237(3) ?
O3 C7 . 1.276(4) ?
O4 C7 . 1.242(3) ?
O5 C8 . 1.255(4) ?
O6 C8 . 1.256(3) ?
O7 C14 . 1.248(4) ?
O8 C14 . 1.269(3) ?
N1 C2 . 1.339(4) ?
N1 C6 . 1.343(4) ?
N2 C13 . 1.347(3) ?
N2 C9 . 1.350(4) ?
C1 C2 . 1.516(4) ?
C2 C3 . 1.377(4) ?
C3 C4 . 1.383(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.391(4) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.377(4) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.520(4) ?
C8 C9 . 1.519(4) ?
C9 C10 . 1.385(4) ?
C10 C11 . 1.388(4) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.387(4) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.379(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.512(4) ?
N3 C15 . 1.367(4) ?
N3 C17 . 1.368(4) ?
N3 H3A . 0.874(10) ?
N4 C15 . 1.332(3) ?
N4 C16 . 1.355(4) ?
N5 C17 . 1.329(3) ?
N5 C16 . 1.357(4) ?
N6 C15 . 1.322(4) ?
N6 H6A . 0.876(13) ?
N6 H6B . 0.88(3) ?
N7 C16 . 1.323(4) ?
N7 H7A . 0.88(3) ?
N7 H7B . 0.879(12) ?
N8 C17 . 1.328(4) ?
N8 H8A . 0.88(3) ?
N8 H8B . 0.88(3) ?
N9 C19 . 1.327(4) ?
N9 C18 . 1.360(3) ?
N10 C19 . 1.367(3) ?
N10 C19 2_554 1.367(3) ?
N10 H10A . 0.882(12) ?
N11 C18 . 1.315(5) ?
N11 H11A . 0.88(2) ?
N12 C19 . 1.323(4) ?
N12 H12A . 0.87(3) ?
N12 H12B . 0.876(13) ?
C18 N9 2_554 1.360(3) ?
O9 C23 . 1.209(4) ?
O10 C23 . 1.325(3) ?
O10 H10B . 0.85(3) ?
N13 C22 . 1.345(3) ?
N13 C22 2_554 1.345(3) ?
C20 C21 2_554 1.388(4) ?
C20 C21 . 1.388(4) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.393(4) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.506(4) ?
O11 H11B . 0.81(3) ?
O12 H12C . 0.84(3) ?
O12 H12D . 0.84(3) ?
O12 H12E . 1.274(14) ?
O13 H13A . 0.84(3) ?
O13 H13B . 0.84(3) ?
O14 H14A . 0.84(3) ?
O14 H14B . 0.84(3) ?
O15 H15A . 0.84(3) ?
O15 H15B . 0.84(3) ?
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
N3 H3A O6 . 0.87(3) 1.903(12) 2.766(3) 168(3)
N6 H6A O4 6_566 0.876(13) 2.062(17) 2.880(4) 155(3)
N6 H6B O5 . 0.88(3) 2.007(12) 2.872(3) 167(3)
N7 H7A N9 7_566 0.88(3) 2.086(11) 2.965(3) 176(3)
N7 H7B O9 7_566 0.879(12) 2.13(3) 2.815(3) 134(3)
N8 H8B O14 . 0.88(3) 1.964(11) 2.842(3) 177(3)
N10 H10A O15 . 0.882(12) 1.782(12) 2.649(6) 167(2)
N11 H11A O9 2_554 0.88(3) 2.064(11) 2.939(3) 172(3)
N12 H12A N5 7_566 0.87(3) 2.090(12) 2.959(4) 173(3)
N12 H12B O1 . 0.882(12) 2.07(2) 2.846(3) 146(3)
O10 H10B O13 . 0.85(3) 1.83(3) 2.671(3) 172(4)
O11 H11B O2 2 0.81(3) 2.10(3) 2.896(3) 167(4)
O12 H12C O8 2_554 0.84(3) 1.72(3) 2.555(3) 173(4)
O12 H12D O2 . 0.84(3) 1.89(4) 2.700(3) 162(5)
O12 H12E O12 2 1.274(14) 1.274(14) 2.518(5) 162(8)
O13 H13A O4 7_565 0.84(3) 2.04(3) 2.870(3) 172(4)
O13 H13B N4 7_566 0.84(3) 2.066(17) 2.876(3) 162(4)
O14 H14A O6 . 0.84(3) 1.831(12) 2.662(3) 172(3)
O14 H14B O3 7_565 0.84(3) 2.05(4) 2.850(3) 160(4)
O15 H15A O11 5_565 0.84(3) 1.98(6) 2.748(6) 151(11)
O15 H15B O7 2_554 0.84(3) 1.82(2) 2.636(5) 163(7)
