# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1562883'
_audit_update_record             
;
2017-09-05 deposited with the CCDC.
2017-09-05 downloaded from the CCDC.
;

_audit_creation_date             2016-05-09T19:25:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C9 H15 Ag N3 O9 P'
_chemical_formula_moiety         'C9 H13 Ag N3 O8 P, H2 O'
_chemical_formula_weight         448.08
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   4.8225(14)
_cell_length_b                   15.9142(19)
_cell_length_c                   18.336(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1407.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      4.45
_cell_measurement_theta_max      11.72
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.039
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.009
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'scintillation LiI'
_diffrn_orient_matrix_ub_11      -0.043807
_diffrn_orient_matrix_ub_12      -0.058156
_diffrn_orient_matrix_ub_13      0.040485
_diffrn_orient_matrix_ub_21      -0.033735
_diffrn_orient_matrix_ub_22      0.070308
_diffrn_orient_matrix_ub_23      0.034842
_diffrn_orient_matrix_ub_31      -0.077118
_diffrn_orient_matrix_ub_32      0.002114
_diffrn_orient_matrix_ub_33      -0.038334
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled ω scans'
_diffrn_standards_number         1
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%        0
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 0 3

_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_number            2634
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.694
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_full        25.003
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_coverage         0.673
_reflns_number_total             2475
_reflns_number_gt                2241
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+0.6548P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2475
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.003
_refine_ls_abs_structure_details 
;
 Flack x determined using 857 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.48
_refine_diff_density_rms         0.093

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.39021(14) 0.69767(4) 0.98290(3) 0.0436(2) Uani 1 1 d . . . . .
O2 O 0.6825(12) 0.2889(3) 0.6075(3) 0.0415(13) Uani 1 1 d . . . . .
O1' O 0.4460(10) 0.4098(3) 0.7875(3) 0.0346(12) Uani 1 1 d . . . . .
O2' O 0.4604(12) 0.2193(4) 0.7920(3) 0.0445(15) Uani 1 1 d . . . . .
O3' O 0.8237(13) 0.2644(4) 0.9024(3) 0.0398(13) Uani 1 1 d . . . . .
O5' O 0.8444(10) 0.4974(3) 0.8747(3) 0.0355(12) Uani 1 1 d . . . . .
N1 N 0.7478(14) 0.3959(4) 0.6847(3) 0.0321(13) Uani 1 1 d . . . . .
N3 N 1.0192(12) 0.3841(4) 0.5773(3) 0.0316(13) Uani 1 1 d . . . . .
N4 N 1.3499(17) 0.4845(5) 0.5530(4) 0.0406(17) Uani 1 1 d . . . . .
C2 C 0.8147(14) 0.3539(4) 0.6206(4) 0.0305(17) Uani 1 1 d . . . . .
C4 C 1.1406(16) 0.4574(4) 0.5942(4) 0.0352(16) Uani 1 1 d . . . . .
C5 C 1.0498(18) 0.5051(5) 0.6551(5) 0.041(2) Uani 1 1 d . . . . .
C6 C 0.8629(19) 0.4710(5) 0.6996(4) 0.0394(18) Uani 1 1 d . . . . .
C1' C 0.5387(15) 0.3529(5) 0.7334(4) 0.0313(16) Uani 1 1 d . . . . .
C2' C 0.6665(16) 0.2780(4) 0.7737(4) 0.0323(16) Uani 1 1 d . . . . .
C3' C 0.7658(15) 0.3195(4) 0.8437(4) 0.0292(15) Uani 1 1 d . . . . .
C4' C 0.5343(13) 0.3821(5) 0.8584(4) 0.0280(15) Uani 1 1 d . . . . .
C5' C 0.6015(17) 0.4573(4) 0.9042(4) 0.0320(15) Uani 1 1 d . . . . .
P1 P 0.8619(4) 0.59864(11) 0.87127(10) 0.0283(4) Uani 1 1 d . . . . .
O1P O 0.9386(13) 0.6294(4) 0.9442(3) 0.0473(15) Uani 1 1 d . . . . .
O2P O 0.5995(12) 0.6311(4) 0.8394(4) 0.0509(15) Uani 1 1 d . . . . .
O3P O 1.0910(12) 0.6113(3) 0.8130(3) 0.0353(11) Uani 1 1 d . . . . .
O1W O 0.873(2) 0.3345(5) 1.0516(5) 0.0654(19) Uani 1 1 d . . . . .
H5 H 1.13(2) 0.547(6) 0.664(5) 0.05(3) Uiso 1 1 d . . . . .
H6 H 0.820(16) 0.502(5) 0.738(5) 0.04(2) Uiso 1 1 d . . . . .
H41 H 1.38(2) 0.460(5) 0.525(5) 0.03(3) Uiso 1 1 d . . . . .
H42 H 1.408(19) 0.531(5) 0.564(4) 0.04(2) Uiso 1 1 d . . . . .
H1' H 0.381(15) 0.343(4) 0.704(3) 0.015(14) Uiso 1 1 d . . . . .
H2' H 0.803(15) 0.255(4) 0.747(3) 0.013(16) Uiso 1 1 d . . . . .
H3' H 0.924(13) 0.358(4) 0.838(3) 0.005(14) Uiso 1 1 d . . . . .
H4' H 0.405(15) 0.355(4) 0.884(3) 0.016(15) Uiso 1 1 d . . . . .
H21' H 0.435(13) 0.191(4) 0.760(4) 0.012(17) Uiso 1 1 d . . . . .
H31' H 0.71(2) 0.239(6) 0.915(6) 0.05(3) Uiso 1 1 d . . . . .
H51' H 0.608(19) 0.440(5) 0.951(4) 0.04(2) Uiso 1 1 d . . . . .
H52' H 0.428(15) 0.500(4) 0.903(4) 0.022(17) Uiso 1 1 d . . . . .
H3P H 1.242(17) 0.616(5) 0.833(4) 0.03(2) Uiso 1 1 d . . . . .
H1W H 0.85(4) 0.317(9) 1.012(9) 0.13(7) Uiso 1 1 d . . . . .
H2W H 0.77(2) 0.327(7) 1.086(7) 0.08(4) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N3 2.210(6) 2_765 ?
Ag1 O2 2.231(5) 4_756 ?
Ag1 O1P 2.535(6) . ?
Ag1 Ag1 2.9970(9) 3_567 ?
Ag1 Ag1 2.9970(9) 3_467 ?
O2 C2 1.238(8) . ?
O2 Ag1 2.231(5) 4_746 ?
O1' C1' 1.415(8) . ?
O1' C4' 1.438(8) . ?
O2' C2' 1.404(9) . ?
O2' H21' 0.74(7) . ?
O3' C3' 1.417(9) . ?
O3' H31' 0.71(10) . ?
O5' C5' 1.440(9) . ?
O5' P1 1.614(5) . ?
N1 C6 1.346(10) . ?
N1 C2 1.390(9) . ?
N1 C1' 1.511(9) . ?
N3 C4 1.341(9) . ?
N3 C2 1.355(9) . ?
N3 Ag1 2.210(6) 2_764 ?
N4 C4 1.332(11) . ?
N4 H41 0.66(8) . ?
N4 H42 0.82(9) . ?
C4 C5 1.419(11) . ?
C5 C6 1.332(12) . ?
C5 H5 0.77(9) . ?
C6 H6 0.88(8) . ?
C1' C2' 1.532(10) . ?
C1' H1' 0.94(7) . ?
C2' C3' 1.521(10) . ?
C2' H2' 0.90(7) . ?
C3' C4' 1.520(10) . ?
C3' H3' 0.98(6) . ?
C4' C5' 1.497(10) . ?
C4' H4' 0.89(7) . ?
C5' H51' 0.90(8) . ?
C5' H52' 1.08(7) . ?
P1 O1P 1.472(6) . ?
P1 O2P 1.486(6) . ?
P1 O3P 1.550(6) . ?
O3P H3P 0.82(8) . ?
O1W H1W 0.79(16) . ?
O1W H2W 0.82(12) . ?

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
_geom_angle_publ_flag
N3 Ag1 O2 175.2(2) 2_765 4_756 ?
N3 Ag1 O1P 97.8(2) 2_765 . ?
O2 Ag1 O1P 86.3(2) 4_756 . ?
N3 Ag1 Ag1 90.26(16) 2_765 3_567 ?
O2 Ag1 Ag1 85.44(15) 4_756 3_567 ?
O1P Ag1 Ag1 171.09(14) . 3_567 ?
N3 Ag1 Ag1 108.81(16) 2_765 3_467 ?
O2 Ag1 Ag1 70.58(14) 4_756 3_467 ?
O1P Ag1 Ag1 66.77(13) . 3_467 ?
Ag1 Ag1 Ag1 107.14(4) 3_567 3_467 ?
C2 O2 Ag1 140.2(5) . 4_746 ?
C1' O1' C4' 110.1(5) . . ?
C2' O2' H21' 109(5) . . ?
C3' O3' H31' 116(8) . . ?
C5' O5' P1 120.0(4) . . ?
C6 N1 C2 120.2(6) . . ?
C6 N1 C1' 123.8(6) . . ?
C2 N1 C1' 115.9(6) . . ?
C4 N3 C2 119.5(6) . . ?
C4 N3 Ag1 127.4(5) . 2_764 ?
C2 N3 Ag1 113.2(5) . 2_764 ?
C4 N4 H41 115(8) . . ?
C4 N4 H42 115(6) . . ?
H41 N4 H42 130(10) . . ?
O2 C2 N3 123.9(7) . . ?
O2 C2 N1 116.5(6) . . ?
N3 C2 N1 119.6(6) . . ?
N4 C4 N3 118.7(7) . . ?
N4 C4 C5 120.5(7) . . ?
N3 C4 C5 120.8(7) . . ?
C6 C5 C4 118.2(8) . . ?
C6 C5 H5 123(7) . . ?
C4 C5 H5 118(7) . . ?
C5 C6 N1 121.1(7) . . ?
C5 C6 H6 115(5) . . ?
N1 C6 H6 124(5) . . ?
O1' C1' N1 109.6(6) . . ?
O1' C1' C2' 106.7(5) . . ?
N1 C1' C2' 111.7(6) . . ?
O1' C1' H1' 104(4) . . ?
N1 C1' H1' 106(4) . . ?
C2' C1' H1' 118(4) . . ?
O2' C2' C3' 108.1(6) . . ?
O2' C2' C1' 110.3(6) . . ?
C3' C2' C1' 101.3(6) . . ?
O2' C2' H2' 112(4) . . ?
C3' C2' H2' 114(4) . . ?
C1' C2' H2' 111(4) . . ?
O3' C3' C4' 114.5(6) . . ?
O3' C3' C2' 115.7(6) . . ?
C4' C3' C2' 101.7(6) . . ?
O3' C3' H3' 108(3) . . ?
C4' C3' H3' 101(3) . . ?
C2' C3' H3' 115(3) . . ?
O1' C4' C5' 109.0(6) . . ?
O1' C4' C3' 104.9(5) . . ?
C5' C4' C3' 117.7(6) . . ?
O1' C4' H4' 114(4) . . ?
C5' C4' H4' 105(4) . . ?
C3' C4' H4' 107(4) . . ?
O5' C5' C4' 108.6(6) . . ?
O5' C5' H51' 118(6) . . ?
C4' C5' H51' 107(5) . . ?
O5' C5' H52' 110(3) . . ?
C4' C5' H52' 109(4) . . ?
H51' C5' H52' 104(7) . . ?
O1P P1 O2P 117.1(4) . . ?
O1P P1 O3P 113.9(3) . . ?
O2P P1 O3P 106.9(3) . . ?
O1P P1 O5' 108.1(3) . . ?
O2P P1 O5' 108.5(3) . . ?
O3P P1 O5' 101.2(3) . . ?
P1 O1P Ag1 127.8(3) . . ?
P1 O3P H3P 110(6) . . ?
H1W O1W H2W 125(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 O2 C2 N3 -12.6(12) 4_746 . . . ?
Ag1 O2 C2 N1 168.7(5) 4_746 . . . ?
C4 N3 C2 O2 176.6(7) . . . . ?
Ag1 N3 C2 O2 -2.8(9) 2_764 . . . ?
C4 N3 C2 N1 -4.8(10) . . . . ?
Ag1 N3 C2 N1 175.8(5) 2_764 . . . ?
C6 N1 C2 O2 -173.8(7) . . . . ?
C1' N1 C2 O2 4.9(9) . . . . ?
C6 N1 C2 N3 7.5(10) . . . . ?
C1' N1 C2 N3 -173.8(6) . . . . ?
C2 N3 C4 N4 177.0(7) . . . . ?
Ag1 N3 C4 N4 -3.7(10) 2_764 . . . ?
C2 N3 C4 C5 -2.5(10) . . . . ?
Ag1 N3 C4 C5 176.8(5) 2_764 . . . ?
N4 C4 C5 C6 -172.1(8) . . . . ?
N3 C4 C5 C6 7.4(12) . . . . ?
C4 C5 C6 N1 -4.7(13) . . . . ?
C2 N1 C6 C5 -2.5(12) . . . . ?
C1' N1 C6 C5 178.9(8) . . . . ?
C4' O1' C1' N1 -114.1(6) . . . . ?
C4' O1' C1' C2' 7.0(7) . . . . ?
C6 N1 C1' O1' 11.3(10) . . . . ?
C2 N1 C1' O1' -167.4(6) . . . . ?
C6 N1 C1' C2' -106.7(8) . . . . ?
C2 N1 C1' C2' 74.7(8) . . . . ?
O1' C1' C2' O2' 85.8(7) . . . . ?
N1 C1' C2' O2' -154.5(6) . . . . ?
O1' C1' C2' C3' -28.5(7) . . . . ?
N1 C1' C2' C3' 91.3(7) . . . . ?
O2' C2' C3' O3' 46.6(8) . . . . ?
C1' C2' C3' O3' 162.6(6) . . . . ?
O2' C2' C3' C4' -78.2(7) . . . . ?
C1' C2' C3' C4' 37.8(7) . . . . ?
C1' O1' C4' C5' 144.6(6) . . . . ?
C1' O1' C4' C3' 17.7(7) . . . . ?
O3' C3' C4' O1' -160.6(6) . . . . ?
C2' C3' C4' O1' -34.9(7) . . . . ?
O3' C3' C4' C5' 78.1(8) . . . . ?
C2' C3' C4' C5' -156.3(6) . . . . ?
P1 O5' C5' C4' 139.9(5) . . . . ?
O1' C4' C5' O5' -67.7(7) . . . . ?
C3' C4' C5' O5' 51.5(8) . . . . ?
C5' O5' P1 O1P 79.9(6) . . . . ?
C5' O5' P1 O2P -48.1(6) . . . . ?
C5' O5' P1 O3P -160.3(5) . . . . ?
O2P P1 O1P Ag1 -126.0(4) . . . . ?
O3P P1 O1P Ag1 -0.3(5) . . . . ?
O5' P1 O1P Ag1 111.2(4) . . . . ?

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
C6 H6 O5' 0.88(8) 2.51(8) 3.238(9) 141(7) .
C6 H6 O3P 0.88(8) 2.58(8) 3.242(9) 133(7) .
N4 H41 O1P 0.66(8) 2.23(9) 2.881(10) 169(11) 2_764
N4 H42 O1W 0.82(9) 2.39(9) 3.176(12) 160(8) 2_764
C2' H2' O3P 0.90(7) 2.59(6) 3.306(9) 137(5) 4_746
C3' H3' O5' 0.98(6) 2.36(6) 2.912(8) 115(4) .
O2' H21' O2P 0.74(7) 2.07(7) 2.804(9) 169(7) 4_646
O3' H31' O1W 0.71(10) 2.10(11) 2.815(11) 179(12) 3_457
O3P H3P O2P 0.82(8) 1.75(8) 2.520(8) 157(8) 1_655
O1W H1W O3' 0.79(16) 2.17(16) 2.962(11) 175(18) .
O1W H2W O3' 0.82(12) 2.60(12) 3.194(11) 131(10) 3_457

