# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_compound-1
_database_code_depnum_ccdc_archive 'CCDC 1988473'
loop_
_audit_author_name
_audit_author_address
'Oscar Oscar Castillo'
;University of the Basque Country
Spain
;
_audit_update_record             
;
2020-03-05 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
"catena-poly[aqua(mu-4,4'-bipyridine)(mu-acetato)(uracil-1-acetato)copper(II)] trihydrate"
_chemical_formula_moiety         'C18 H16 Cu N4 O6, 3(H2 O)'
_chemical_formula_sum            'C18 H22 Cu N4 O9'
_chemical_formula_iupac          '[Cu(C10H8N2)(C6H5N2O4)(C2H3O2)].3H2O'
_chemical_formula_weight         501.93

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   21.561(3)
_cell_length_b                   35.637(5)
_cell_length_c                   11.1216(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8545(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    21054
_cell_measurement_theta_min      2.138
_cell_measurement_theta_max      25.346
_cell_measurement_wavelength     0.71073

_exptl_crystal_description       platy
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.002
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_F_000             4144
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_T_max  0.998


_exptl_special_details           
;

;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21054
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_av_sigmaI/netI    0.1068
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.138
_diffrn_reflns_theta_max         25.346
_reflns_number_total             3823
_reflns_number_gt                2512
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3823
_refine_ls_number_parameters     290
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1395
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.68363(5) 0.22562(3) 0.20335(15) 0.0262(3) Uani 1 1 d . . . . .
N1 N 0.4825(3) 0.2708(2) 0.1933(11) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.4873(6) 0.2858(4) 0.0780(11) 0.045(3) Uani 1 1 d . . . . .
O2 O 0.4992(5) 0.2676(2) -0.0130(7) 0.067(3) Uani 1 1 d . . . . .
N3 N 0.4813(5) 0.3237(3) 0.0689(8) 0.045(3) Uani 1 1 d . . . . .
H3 H 0.484898 0.333615 -0.003235 0.054 Uiso 1 1 calc R U . . .
C4 C 0.4700(5) 0.3478(3) 0.1627(9) 0.034(3) Uani 1 1 d . . . . .
O4 O 0.4612(4) 0.3811(2) 0.1457(7) 0.047(2) Uani 1 1 d . . . . .
C5 C 0.4723(5) 0.3298(3) 0.2785(9) 0.030(3) Uani 1 1 d . . . . .
H5 H 0.468942 0.345038 0.348364 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4788(5) 0.2936(3) 0.2921(10) 0.035(3) Uani 1 1 d . . . . .
H6 H 0.480964 0.283121 0.370538 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4909(4) 0.2310(3) 0.2060(13) 0.038(2) Uani 1 1 d . . . . .
H7A H 0.468218 0.218180 0.140365 0.046 Uiso 1 1 calc R U . . .
H8A H 0.472153 0.222908 0.283019 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5589(4) 0.2181(3) 0.2033(13) 0.037(2) Uani 1 1 d . . . . .
O81 O 0.5989(3) 0.24387(16) 0.2024(7) 0.0277(14) Uani 1 1 d . . . . .
O82 O 0.5696(3) 0.1841(2) 0.2062(10) 0.062(2) Uani 1 1 d . . . . .
C9 C 0.7847(4) 0.1774(3) 0.2004(11) 0.0316(19) Uani 1 1 d . U . . .
O91 O 0.7720(3) 0.21254(17) 0.2023(7) 0.0295(14) Uani 1 1 d . U . . .
O92 O 0.7456(3) 0.15245(17) 0.2043(7) 0.0391(16) Uani 1 1 d . U . . .
C10 C 0.8534(4) 0.1663(3) 0.1923(14) 0.043(3) Uani 1 1 d . U . . .
H10A H 0.861921 0.145926 0.249061 0.065 Uiso 1 1 calc R U . . .
H10B H 0.879261 0.188059 0.212332 0.065 Uiso 1 1 calc R U . . .
H10C H 0.862860 0.157946 0.110429 0.065 Uiso 1 1 calc R U . . .
N11 N 0.6803(3) 0.2238(2) 0.3849(9) 0.023(3) Uani 1 1 d . . . . .
C12 C 0.6940(5) 0.1927(3) 0.4479(13) 0.036(3) Uani 1 1 d . . . . .
H12 H 0.705323 0.170595 0.405532 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6921(5) 0.1917(3) 0.5713(10) 0.031(3) Uani 1 1 d . U . . .
H13 H 0.701076 0.168881 0.611759 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6779(5) 0.2226(3) 0.6365(13) 0.0249(19) Uani 1 1 d . U . . .
C15 C 0.6633(5) 0.2552(3) 0.5701(9) 0.028(2) Uani 1 1 d . U . . .
H15 H 0.652533 0.277658 0.611389 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6645(5) 0.2549(3) 0.4476(12) 0.032(2) Uani 1 1 d . . . . .
H16 H 0.653861 0.277116 0.405037 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6766(5) 0.2236(3) 0.7714(12) 0.022(2) Uani 1 1 d . U . . .
C18 C 0.6899(5) 0.1910(3) 0.8350(10) 0.033(3) Uani 1 1 d . . . . .
H18 H 0.697913 0.168223 0.793677 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6913(5) 0.1923(3) 0.9602(12) 0.035(3) Uani 1 1 d . . . . .
H19 H 0.701302 0.169907 1.002566 0.042 Uiso 1 1 calc R U . . .
N20 N 0.6793(4) 0.2231(3) 1.0235(10) 0.029(3) Uani 1 1 d . . . . .
C21 C 0.6654(5) 0.2532(3) 0.9612(12) 0.031(2) Uani 1 1 d . . . . .
H21 H 0.655908 0.275388 1.004560 0.038 Uiso 1 1 calc R U . . .
C22 C 0.6636(5) 0.2550(4) 0.8368(9) 0.031(3) Uani 1 1 d . . . . .
H22 H 0.653467 0.277816 0.797542 0.037 Uiso 1 1 calc R U . . .
O1W O 0.4849(4) 0.1445(2) 0.3425(8) 0.067(3) Uani 1 1 d . . . . .
O2W O 0.3821(4) 0.1353(2) 0.9936(8) 0.058(2) Uani 1 1 d . . . . .
O3W O 0.3713(4) 0.1603(2) 0.2289(8) 0.065(3) Uani 1 1 d . . . . .
H1A H 0.449503 0.149803 0.309112 0.097 Uiso 1 1 d . U . . .
H1B H 0.510813 0.157884 0.303897 0.097 Uiso 1 1 d . U . . .
H2A H 0.359174 0.115980 0.984091 0.097 Uiso 1 1 d . U . . .
H2B H 0.419272 0.126215 0.989843 0.097 Uiso 1 1 d . U . . .
H3A H 0.342065 0.149718 0.270476 0.097 Uiso 1 1 d . U . . .
H3B H 0.370172 0.150161 0.159332 0.097 Uiso 1 1 d . U . . .


_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
Cu1 O81 1.939(6) . ?
Cu1 O91 1.961(6) . ?
Cu1 N20 2.005(12) 1_554 ?
Cu1 N11 2.022(11) . ?
Cu1 O91 2.403(6) 14_655 ?
N1 C6 1.369(14) . ?
N1 C2 1.394(15) . ?
N1 C7 1.439(11) . ?
C2 O2 1.231(13) . ?
C2 N3 1.359(14) . ?
N3 C4 1.373(13) . ?
N3 H3 0.8800 . ?
C4 O4 1.216(12) . ?
C4 C5 1.439(14) . ?
C5 C6 1.308(13) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.537(13) . ?
C7 H7A 0.9900 . ?
C7 H8A 0.9900 . ?
C8 O82 1.232(11) . ?
C8 O81 1.261(10) . ?
C9 O92 1.225(10) . ?
C9 O91 1.284(11) . ?
C9 C10 1.535(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N11 C12 1.344(14) . ?
N11 C16 1.354(14) . ?
C12 C13 1.373(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.354(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.412(16) . ?
C14 C17 1.502(9) . ?
C15 C16 1.363(15) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.363(15) . ?
C17 C18 1.388(15) . ?
C18 C19 1.394(18) . ?
C18 H18 0.9500 . ?
C19 N20 1.330(14) . ?
C19 H19 0.9500 . ?
N20 C21 1.311(14) . ?
C21 C22 1.385(16) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
O1W H1A 0.8690 . ?
O1W H1B 0.8510 . ?
O2W H2A 0.8535 . ?
O2W H2B 0.8653 . ?
O3W H3A 0.8675 . ?
O3W H3B 0.8537 . ?

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
O81 Cu1 O91 174.1(3) . . ?
O81 Cu1 N20 88.0(3) . 1_554 ?
O91 Cu1 N20 91.6(3) . 1_554 ?
O81 Cu1 N11 89.0(3) . . ?
O91 Cu1 N11 91.9(3) . . ?
N20 Cu1 N11 173.5(3) 1_554 . ?
O81 Cu1 O91 93.9(2) . 14_655 ?
O91 Cu1 O91 80.3(2) . 14_655 ?
N20 Cu1 O91 93.1(3) 1_554 14_655 ?
N11 Cu1 O91 92.8(3) . 14_655 ?
C6 N1 C2 121.0(9) . . ?
C6 N1 C7 121.0(11) . . ?
C2 N1 C7 117.4(11) . . ?
O2 C2 N3 119.0(12) . . ?
O2 C2 N1 124.7(12) . . ?
N3 C2 N1 116.3(10) . . ?
C2 N3 C4 125.6(10) . . ?
C2 N3 H3 117.2 . . ?
C4 N3 H3 117.2 . . ?
O4 C4 N3 121.3(10) . . ?
O4 C4 C5 125.3(10) . . ?
N3 C4 C5 113.3(10) . . ?
C6 C5 C4 123.2(10) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 N1 119.9(11) . . ?
C5 C6 H6 120.0 . . ?
N1 C6 H6 120.0 . . ?
N1 C7 C8 114.4(7) . . ?
N1 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
N1 C7 H8A 108.7 . . ?
C8 C7 H8A 108.7 . . ?
H7A C7 H8A 107.6 . . ?
O82 C8 O81 126.1(9) . . ?
O82 C8 C7 118.1(8) . . ?
O81 C8 C7 115.8(8) . . ?
C8 O81 Cu1 113.6(6) . . ?
O92 C9 O91 124.1(9) . . ?
O92 C9 C10 118.7(9) . . ?
O91 C9 C10 117.2(9) . . ?
C9 O91 Cu1 116.1(6) . . ?
C9 O91 Cu1 144.2(6) . 14_655 ?
Cu1 O91 Cu1 99.7(2) . 14_655 ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 N11 C16 117.5(12) . . ?
C12 N11 Cu1 122.6(8) . . ?
C16 N11 Cu1 119.8(8) . . ?
N11 C12 C13 122.4(11) . . ?
N11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C14 C13 C12 121.4(12) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 116.1(12) . . ?
C13 C14 C17 123.9(11) . . ?
C15 C14 C17 119.9(11) . . ?
C16 C15 C14 120.7(11) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
N11 C16 C15 121.8(11) . . ?
N11 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C22 C17 C18 117.1(13) . . ?
C22 C17 C14 123.8(11) . . ?
C18 C17 C14 119.1(11) . . ?
C17 C18 C19 119.2(12) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
N20 C19 C18 123.4(12) . . ?
N20 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C21 N20 C19 116.1(12) . . ?
C21 N20 Cu1 120.1(9) . 1_556 ?
C19 N20 Cu1 123.8(9) . 1_556 ?
N20 C21 C22 124.9(12) . . ?
N20 C21 H21 117.6 . . ?
C22 C21 H21 117.6 . . ?
C17 C22 C21 119.3(12) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
H1A O1W H1B 103.9 . . ?
H2A O2W H2B 103.3 . . ?
H3A O3W H3B 106.2 . . ?

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
C6 N1 C2 O2 169.7(11) . . . . ?
C7 N1 C2 O2 -1.2(17) . . . . ?
C6 N1 C2 N3 -6.9(14) . . . . ?
C7 N1 C2 N3 -177.8(9) . . . . ?
O2 C2 N3 C4 -177.9(11) . . . . ?
N1 C2 N3 C4 -1.1(17) . . . . ?
C2 N3 C4 O4 -175.1(11) . . . . ?
C2 N3 C4 C5 7.1(16) . . . . ?
O4 C4 C5 C6 176.4(10) . . . . ?
N3 C4 C5 C6 -5.9(15) . . . . ?
C4 C5 C6 N1 -1.4(16) . . . . ?
C2 N1 C6 C5 8.1(14) . . . . ?
C7 N1 C6 C5 178.7(9) . . . . ?
C6 N1 C7 C8 -92.6(12) . . . . ?
C2 N1 C7 C8 78.3(13) . . . . ?
N1 C7 C8 O82 -175.6(13) . . . . ?
N1 C7 C8 O81 6.7(17) . . . . ?
O82 C8 O81 Cu1 0.9(19) . . . . ?
C7 C8 O81 Cu1 178.4(9) . . . . ?
O92 C9 O91 Cu1 -3.2(16) . . . . ?
C10 C9 O91 Cu1 176.6(8) . . . . ?
O92 C9 O91 Cu1 177.7(7) . . . 14_655 ?
C10 C9 O91 Cu1 -2.5(19) . . . 14_655 ?
C16 N11 C12 C13 0.2(14) . . . . ?
Cu1 N11 C12 C13 179.4(8) . . . . ?
N11 C12 C13 C14 -1.7(17) . . . . ?
C12 C13 C14 C15 1.9(15) . . . . ?
C12 C13 C14 C17 -178.5(10) . . . . ?
C13 C14 C15 C16 -0.6(15) . . . . ?
C17 C14 C15 C16 179.8(10) . . . . ?
C12 N11 C16 C15 1.1(13) . . . . ?
Cu1 N11 C16 C15 -178.2(8) . . . . ?
C14 C15 C16 N11 -0.9(16) . . . . ?
C13 C14 C17 C22 178.4(10) . . . . ?
C15 C14 C17 C22 -2.0(18) . . . . ?
C13 C14 C17 C18 -0.9(18) . . . . ?
C15 C14 C17 C18 178.8(9) . . . . ?
C22 C17 C18 C19 -2.0(14) . . . . ?
C14 C17 C18 C19 177.3(10) . . . . ?
C17 C18 C19 N20 1.3(16) . . . . ?
C18 C19 N20 C21 0.3(14) . . . . ?
C18 C19 N20 Cu1 -178.1(8) . . . 1_556 ?
C19 N20 C21 C22 -1.2(15) . . . . ?
Cu1 N20 C21 C22 177.3(8) 1_556 . . . ?
C18 C17 C22 C21 1.2(14) . . . . ?
C14 C17 C22 C21 -178.1(10) . . . . ?
N20 C21 C22 C17 0.5(16) . . . . ?

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
N3 H3 O1W 0.88 1.99 2.856(12) 166.0 6_654
C5 H5 O92 0.95 2.48 3.316(12) 146.6 4_655
C6 H6 O2 0.95 2.26 3.110(15) 148.1 6_655
C10 H10B O81 0.98 2.47 3.363(12) 150.8 14_655
C13 H13 O1W 0.95 2.38 3.216(14) 146.3 3
C22 H22 O3W 0.95 2.39 3.337(15) 171.1 6_655
O1W H1A O3W 0.87 1.94 2.812(13) 177.6 .
O1W H1B O82 0.85 1.91 2.761(12) 174.5 .
O2W H2A O82 0.85 2.00 2.848(11) 169.8 11_455
O2W H2B O92 0.87 1.98 2.826(10) 166.9 11_455
O3W H3A O4 0.87 1.92 2.773(11) 165.8 16_545
O3W H3B O2W 0.85 1.94 2.774(11) 167.2 1_554

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.093

