#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:09:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180005 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/99/7029901.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_7029901
loop_
_publ_author_name
'Li, Ting'
'Huang, Xi-He'
'Zhao, Ya-Feng'
'Li, Hao-Hong'
'Wu, Shu-Ting'
'Huang, Chang-Cang'
_publ_section_title
;
 An unusual double T5(2) water tape trapped in silver(I) coordination
 polymer hosts: influence of the solvent on the assembly of
 Ag(I)-4,4'-bipyridine chains with trans-cyclohexanedicarboxylate and
 their luminescent properties.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12872
_journal_page_last               12881
_journal_paper_doi               10.1039/c2dt31847d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C48 H42 Ag4 N8 O4, 2(N O3), 10(H2 O)'
_chemical_formula_sum            'C48 H62 Ag4 N10 O20'
_chemical_formula_weight         1530.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.95(4)
_cell_angle_beta                 107.92(3)
_cell_angle_gamma                104.48(4)
_cell_formula_units_Z            1
_cell_length_a                   10.143(4)
_cell_length_b                   11.404(4)
_cell_length_c                   14.197(6)
_cell_measurement_reflns_used    4952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.0042
_cell_volume                     1409.4(12)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
;
Rigaku Mercury CCD Saturn724
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6199
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        None
_diffrn_standards_interval_count None
_diffrn_standards_interval_time  None
_diffrn_standards_number         None
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  0.8450
_exptl_absorpt_correction_T_min  0.4967
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4869
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0421
_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)+(0.0309P)²+3.7590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                4628
_reflns_number_total             4869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31847d.txt
_cod_data_source_block           a1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1409.5(10)
_cod_database_code               7029901
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ag1 Ag 0.00942(4) 0.04722(3) 0.13098(3) 0.04467(12) Uani 1 1 d .
Ag2 Ag 0.31074(5) 0.24877(3) 0.35179(3) 0.05472(14) Uani 1 1 d .
N4 N 0.3211(4) 1.0696(3) 0.3751(3) 0.0405(8) Uani 1 1 d .
N3 N 0.3264(4) 0.4505(3) 0.3829(3) 0.0409(8) Uani 1 1 d .
N2 N 0.0012(4) 0.8562(3) 0.1329(3) 0.0370(8) Uani 1 1 d .
N1 N 0.0132(4) 0.2417(3) 0.1467(3) 0.0356(8) Uani 1 1 d .
C16 C 0.4245(5) 1.0247(4) 0.3571(3) 0.0390(9) Uani 1 1 d .
H16A H 0.4940 1.0750 0.3397 0.047 Uiso 1 1 calc R
C17 C 0.4335(5) 0.9081(4) 0.3630(3) 0.0356(9) Uani 1 1 d .
H17A H 0.5074 0.8813 0.3494 0.043 Uiso 1 1 calc R
C18 C 0.3316(4) 0.8301(4) 0.3894(3) 0.0328(8) Uani 1 1 d .
C19 C 0.2261(5) 0.8789(4) 0.4101(4) 0.0412(10) Uani 1 1 d .
H19A H 0.1565 0.8318 0.4292 0.049 Uiso 1 1 calc R
C20 C 0.2244(5) 0.9957(4) 0.4025(4) 0.0460(11) Uani 1 1 d .
H20A H 0.1528 1.0256 0.4169 0.055 Uiso 1 1 calc R
C15 C 0.2252(6) 0.4959(4) 0.4032(4) 0.0476(11) Uani 1 1 d .
H15A H 0.1509 0.4422 0.4147 0.057 Uiso 1 1 calc R
C14 C 0.2244(6) 0.6178(4) 0.4081(4) 0.0470(11) Uani 1 1 d .
H14A H 0.1505 0.6442 0.4221 0.056 Uiso 1 1 calc R
C13 C 0.3337(5) 0.7013(4) 0.3922(3) 0.0325(8) Uani 1 1 d .
C12 C 0.4415(5) 0.6556(4) 0.3750(4) 0.0435(10) Uani 1 1 d .
H12A H 0.5196 0.7086 0.3665 0.052 Uiso 1 1 calc R
C11 C 0.4336(5) 0.5317(4) 0.3703(4) 0.0484(11) Uani 1 1 d .
H11A H 0.5071 0.5033 0.3578 0.058 Uiso 1 1 calc R
C6 C 0.1144(4) 0.8186(4) 0.1278(3) 0.0345(9) Uani 1 1 d .
H6A H 0.1928 0.8753 0.1222 0.041 Uiso 1 1 calc R
C7 C 0.1208(4) 0.7005(4) 0.1304(3) 0.0328(8) Uani 1 1 d .
H7A H 0.2019 0.6788 0.1264 0.039 Uiso 1 1 calc R
C8 C 0.0054(4) 0.6133(4) 0.1391(3) 0.0298(8) Uani 1 1 d .
C9 C -0.1119(5) 0.6532(4) 0.1441(4) 0.0430(10) Uani 1 1 d .
H9A H -0.1918 0.5987 0.1499 0.052 Uiso 1 1 calc R
C10 C -0.1103(5) 0.7721(4) 0.1406(4) 0.0474(11) Uani 1 1 d .
H10A H -0.1905 0.7959 0.1438 0.057 Uiso 1 1 calc R
C5 C -0.0920(5) 0.2848(4) 0.1638(4) 0.0411(10) Uani 1 1 d .
H5A H -0.1642 0.2320 0.1775 0.049 Uiso 1 1 calc R
C4 C -0.0987(5) 0.4035(4) 0.1619(4) 0.0399(10) Uani 1 1 d .
H4A H -0.1744 0.4288 0.1736 0.048 Uiso 1 1 calc R
C3 C 0.0087(4) 0.4855(3) 0.1425(3) 0.0289(8) Uani 1 1 d .
C2 C 0.1182(4) 0.4401(4) 0.1261(3) 0.0316(8) Uani 1 1 d .
H2A H 0.1926 0.4914 0.1132 0.038 Uiso 1 1 calc R
C1 C 0.1174(4) 0.3210(4) 0.1289(3) 0.0348(9) Uani 1 1 d .
H1A H 0.1923 0.2936 0.1179 0.042 Uiso 1 1 calc R
C21 C 0.3632(5) 0.1334(4) 0.1247(4) 0.0410(10) Uani 1 1 d .
C22 C 0.4181(5) 0.0777(4) -0.0391(4) 0.0431(10) Uani 1 1 d .
H22A H 0.4154 0.1598 -0.0454 0.052 Uiso 1 1 calc R
H22B H 0.3183 0.0137 -0.0783 0.052 Uiso 1 1 calc R
C23 C 0.4680(5) 0.0928(4) 0.0768(3) 0.0351(9) Uani 1 1 d .
H23A H 0.5670 0.1605 0.1160 0.042 Uiso 1 1 calc R
C24 C 0.4786(5) -0.0353(5) 0.0876(4) 0.0459(11) Uani 1 1 d .
H24A H 0.5156 -0.0243 0.1622 0.055 Uiso 1 1 calc R
H24B H 0.3806 -0.1024 0.0522 0.055 Uiso 1 1 calc R
O1 O 0.2284(4) 0.0682(3) 0.0785(3) 0.0576(9) Uani 1 1 d .
O2 O 0.4209(4) 0.2327(4) 0.2098(3) 0.0643(10) Uani 1 1 d .
OW1 O 0.4691(5) 0.5822(4) 0.9015(4) 0.0839(13) Uani 1 1 d .
H1 H 0.5246 0.6497 0.8987 0.101 Uiso 1 1 d R
H2 H 0.5094 0.5250 0.8991 0.101 Uiso 1 1 d R
OW2 O 0.5662(4) 0.3709(4) 0.9000(3) 0.0701(11) Uani 1 1 d .
H3 H 0.4853 0.3161 0.8501 0.084 Uiso 1 1 d R
H4 H 0.5609 0.3732 0.9590 0.084 Uiso 1 1 d R
OW3 O 0.3152(5) 0.1933(4) 0.7165(4) 0.0800(12) Uani 1 1 d .
H5 H 0.2607 0.1152 0.6987 0.096 Uiso 1 1 d R
H6 H 0.2650 0.2305 0.6835 0.096 Uiso 1 1 d R
OW4 O 0.1800(6) 0.3449(5) 0.6225(4) 0.116(2) Uani 1 1 d .
H7 H 0.1062 0.3166 0.5634 0.139 Uiso 1 1 d R
H8 H 0.2284 0.4240 0.6361 0.139 Uiso 1 1 d R
OW5 O 0.2888(4) 0.6142(3) 0.6711(2) 0.0899(14) Uani 1 1 d .
H9 H 0.2155 0.6398 0.6618 0.108 Uiso 1 1 d R
H10 H 0.3676 0.6792 0.7124 0.108 Uiso 1 1 d R
N5 N 0.1070(4) 0.8492(3) 0.6309(2) 0.0857(16) Uani 1 1 d RD
O8 O 0.2342(4) 0.8947(3) 0.6847(2) 0.118(2) Uiso 0.656(9) 1 d PRD
O7 O 0.0552(4) 0.9190(3) 0.5930(2) 0.118(2) Uiso 0.656(9) 1 d PRD
O6 O 0.0665(4) 0.7326(3) 0.5858(2) 0.118(2) Uiso 0.656(9) 1 d PRD
O3 O 0.1187(4) 0.9559(3) 0.7052(2) 0.112(4) Uiso 0.344(9) 1 d PRD
O5 O -0.0383(4) 0.7912(3) 0.5996(2) 0.112(4) Uiso 0.344(9) 1 d PRD
O4 O 0.2037(4) 0.8180(3) 0.6214(2) 0.112(4) Uiso 0.344(9) 1 d PRD
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'
Ag Ag -0.8971 1.1015 '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
N1 Ag1 N2 173.03(13) . 1_545
N1 Ag1 O1 95.41(12) . .
N2 Ag1 O1 89.70(12) 1_545 .
N1 Ag1 Ag2 73.82(10) . .
N2 Ag1 Ag2 103.19(11) 1_545 .
O1 Ag1 Ag2 73.96(10) . .
N4 Ag2 N3 161.89(13) 1_545 .
N4 Ag2 O2 97.10(13) 1_545 .
N3 Ag2 O2 96.19(14) . .
N4 Ag2 Ag1 83.78(11) 1_545 .
N3 Ag2 Ag1 110.88(11) . .
O2 Ag2 Ag1 78.92(9) . .
C16 N4 C20 116.6(4) . .
C16 N4 Ag2 119.5(3) . 1_565
C20 N4 Ag2 123.9(3) . 1_565
C11 N3 C15 116.5(4) . .
C11 N3 Ag2 119.3(3) . .
C15 N3 Ag2 123.8(3) . .
C6 N2 C10 116.9(3) . .
C6 N2 Ag1 119.0(3) . 1_565
C10 N2 Ag1 124.2(3) . 1_565
C5 N1 C1 117.0(3) . .
C5 N1 Ag1 123.4(3) . .
C1 N1 Ag1 119.3(3) . .
N4 C16 C17 123.6(4) . .
N4 C16 H16A 118.2 . .
C17 C16 H16A 118.2 . .
C16 C17 C18 119.9(4) . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
C19 C18 C17 116.1(4) . .
C19 C18 C13 122.3(4) . .
C17 C18 C13 121.6(4) . .
C20 C19 C18 120.4(4) . .
C20 C19 H19A 119.8 . .
C18 C19 H19A 119.8 . .
N4 C20 C19 123.4(4) . .
N4 C20 H20A 118.3 . .
C19 C20 H20A 118.3 . .
N3 C15 C14 123.6(4) . .
N3 C15 H15A 118.2 . .
C14 C15 H15A 118.2 . .
C15 C14 C13 120.0(4) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
C12 C13 C14 116.1(4) . .
C12 C13 C18 121.9(4) . .
C14 C13 C18 121.9(4) . .
C11 C12 C13 120.2(4) . .
C11 C12 H12A 119.9 . .
C13 C12 H12A 119.9 . .
N3 C11 C12 123.5(4) . .
N3 C11 H11A 118.3 . .
C12 C11 H11A 118.3 . .
N2 C6 C7 123.4(4) . .
N2 C6 H6A 118.3 . .
C7 C6 H6A 118.3 . .
C6 C7 C8 119.8(4) . .
C6 C7 H7A 120.1 . .
C8 C7 H7A 120.1 . .
C9 C8 C7 116.4(3) . .
C9 C8 C3 122.3(4) . .
C7 C8 C3 121.4(3) . .
C10 C9 C8 120.3(4) . .
C10 C9 H9A 119.9 . .
C8 C9 H9A 119.9 . .
N2 C10 C9 123.3(4) . .
N2 C10 H10A 118.3 . .
C9 C10 H10A 118.3 . .
N1 C5 C4 123.3(4) . .
N1 C5 H5A 118.3 . .
C4 C5 H5A 118.3 . .
C5 C4 C3 119.7(4) . .
C5 C4 H4A 120.2 . .
C3 C4 H4A 120.2 . .
C2 C3 C4 116.4(3) . .
C2 C3 C8 122.0(3) . .
C4 C3 C8 121.6(3) . .
C1 C2 C3 120.6(4) . .
C1 C2 H2A 119.7 . .
C3 C2 H2A 119.7 . .
N1 C1 C2 122.9(4) . .
N1 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
O1 C21 O2 124.3(4) . .
O1 C21 C23 118.5(4) . .
O2 C21 C23 117.2(4) . .
C23 C22 C24 111.8(4) . 2_655
C23 C22 H22A 109.3 . .
C24 C22 H22A 109.3 2_655 .
C23 C22 H22B 109.3 . .
C24 C22 H22B 109.3 2_655 .
H22A C22 H22B 107.9 . .
C22 C23 C21 111.6(3) . .
C22 C23 C24 109.4(3) . .
C21 C23 C24 110.5(3) . .
C22 C23 H23A 108.4 . .
C21 C23 H23A 108.4 . .
C24 C23 H23A 108.4 . .
C22 C24 C23 111.1(4) 2_655 .
C22 C24 H24A 109.4 2_655 .
C23 C24 H24A 109.4 . .
C22 C24 H24B 109.4 2_655 .
C23 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
C21 O1 Ag1 134.5(3) . .
C21 O2 Ag2 121.0(3) . .
H1 OW1 H2 110.0 . .
H3 OW2 H4 108.5 . .
H5 OW3 H6 108.8 . .
H7 OW4 H8 108.4 . .
H9 OW5 H10 108.4 . .
O4 N5 O8 49.7 . .
O4 N5 O7 127.5 . .
O8 N5 O7 115.7 . .
O4 N5 O6 68.3 . .
O8 N5 O6 111.8 . .
O7 N5 O6 123.8 . .
O4 N5 O5 136.2 . .
O8 N5 O5 160.6 . .
O7 N5 O5 76.4 . .
O6 N5 O5 68.0 . .
O4 N5 O3 126.5 . .
O8 N5 O3 77.0 . .
O7 N5 O3 67.6 . .
O6 N5 O3 153.7 . .
O5 N5 O3 95.4 . .
O4 O8 N5 64.4 . .
O4 O8 O3 120.6 . .
N5 O8 O3 56.3 . .
N5 O7 O3 60.6 . .
N5 O7 O5 55.3 . .
O3 O7 O5 82.4 . .
N5 O6 O4 53.9 . .
N5 O6 O5 59.8 . .
O4 O6 O5 113.6 . .
N5 O3 O7 51.8 . .
N5 O3 O8 46.7 . .
O7 O3 O8 84.6 . .
N5 O5 O6 52.2 . .
N5 O5 O7 48.3 . .
O6 O5 O7 90.8 . .
O8 O4 N5 65.9 . .
O8 O4 O6 116.6 . .
N5 O4 O6 57.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.160(3) .
Ag1 N2 2.167(3) 1_545
Ag1 O1 2.528(3) .
Ag1 Ag2 3.366(3) .
Ag2 N4 2.175(3) 1_545
Ag2 N3 2.183(3) .
Ag2 O2 2.578(4) .
N4 C16 1.339(6) .
N4 C20 1.347(6) .
N4 Ag2 2.175(3) 1_565
N3 C11 1.331(6) .
N3 C15 1.333(6) .
N2 C6 1.338(5) .
N2 C10 1.341(5) .
N2 Ag1 2.167(3) 1_565
N1 C5 1.342(5) .
N1 C1 1.343(5) .
C16 C17 1.378(6) .
C16 H16A 0.9300 .
C17 C18 1.397(6) .
C17 H17A 0.9300 .
C18 C19 1.396(6) .
C18 C13 1.484(5) .
C19 C20 1.367(6) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C15 C14 1.377(6) .
C15 H15A 0.9300 .
C14 C13 1.387(6) .
C14 H14A 0.9300 .
C13 C12 1.383(6) .
C12 C11 1.378(6) .
C12 H12A 0.9300 .
C11 H11A 0.9300 .
C6 C7 1.374(5) .
C6 H6A 0.9300 .
C7 C8 1.394(5) .
C7 H7A 0.9300 .
C8 C9 1.392(5) .
C8 C3 1.479(5) .
C9 C10 1.365(6) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C5 C4 1.378(6) .
C5 H5A 0.9300 .
C4 C3 1.394(6) .
C4 H4A 0.9300 .
C3 C2 1.393(5) .
C2 C1 1.368(5) .
C2 H2A 0.9300 .
C1 H1A 0.9300 .
C21 O1 1.241(6) .
C21 O2 1.270(6) .
C21 C23 1.528(5) .
C22 C23 1.513(6) .
C22 C24 1.527(6) 2_655
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.534(6) .
C23 H23A 0.9800 .
C24 C22 1.527(6) 2_655
C24 H24A 0.9700 .
C24 H24B 0.9700 .
OW1 H1 0.8505 .
OW1 H2 0.8509 .
OW2 H3 0.8507 .
OW2 H4 0.8503 .
OW3 H5 0.8450 .
OW3 H6 0.8492 .
OW4 H7 0.8503 .
OW4 H8 0.8507 .
OW5 H9 0.8512 .
OW5 H10 0.8507 .
N5 O4 1.1579 .
N5 O8 1.1714 .
N5 O7 1.2068 .
N5 O6 1.2137 .
N5 O5 1.3282 .
N5 O3 1.3393 .
O8 O4 0.9786 .
O8 O3 1.5678 .
O7 O3 1.4206 .
O7 O5 1.5702 .
O6 O4 1.3326 .
O6 O5 1.4249 .
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
OW1 H1 O2 0.85 2.39 3.134(6) 147.0 2_666
OW1 H2 OW2 0.85 1.98 2.820(6) 167.3 .
OW2 H3 OW3 0.85 1.99 2.827(7) 169.6 .
OW2 H4 OW1 0.85 2.05 2.880(6) 165.3 2_667
OW3 H5 O3 0.85 2.06 2.866(5) 159.0 1_545
OW3 H5 O7 0.85 2.37 3.164(6) 157.0 1_545
OW3 H5 O8 0.85 2.41 3.171(6) 150.2 1_545
OW3 H6 OW4 0.85 1.97 2.810(7) 169.8 .
OW4 H7 O5 0.85 2.11 2.826(6) 141.2 2_566
OW4 H7 O6 0.85 2.12 2.963(6) 173.2 2_566
OW4 H8 OW5 0.85 1.98 2.806(6) 163.6 .
OW5 H9 O6 0.85 2.23 3.010 153.2 .
OW5 H9 O4 0.85 2.27 2.849 125.4 .
OW5 H10 O2 0.85 1.93 2.724(5) 154.9 2_666
