# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_pb
_database_code_depnum_ccdc_archive 'CCDC 1832866'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Pb Na (C3 H7 N O)2 (C15 H7 N4 O4)], (H2 O)'
_chemical_formula_sum            'C21 H23 N6 Na O7 Pb'
_chemical_formula_weight         701.63

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0155(3)
_cell_length_b                   11.6906(3)
_cell_length_c                   11.8211(4)
_cell_angle_alpha                97.673(2)
_cell_angle_beta                 99.525(1)
_cell_angle_gamma                112.778(1)
_cell_volume                     1228.49(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5768
_cell_measurement_theta_min      2.2706
_cell_measurement_theta_max      26.1209

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.938
_shelx_estimated_absorpt_T_min   0.266
_shelx_estimated_absorpt_T_max   0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.640377
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18120
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.333
_diffrn_reflns_theta_max         26.521
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5067
_reflns_number_gt                4161
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+0.2989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5067
_refine_ls_number_parameters     363
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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
Pb1 Pb 0.52762(2) 0.68707(2) 0.07031(2) 0.01691(7) Uani 1 1 d . . . . .
Na1 Na 0.4626(2) 0.4512(2) 0.2641(2) 0.0242(5) Uani 1 1 d D . . . .
O1 O 0.6102(3) 0.5280(3) 0.1170(3) 0.0151(8) Uani 1 1 d . . . . .
O2 O 0.8008(4) 0.7069(3) 0.1203(4) 0.0265(10) Uani 1 1 d . . . . .
O3 O 1.2956(4) 0.7145(3) 0.1281(4) 0.0257(10) Uani 1 1 d . . . . .
O4 O 1.3305(4) 0.5386(3) 0.1310(3) 0.0173(8) Uani 1 1 d . . . . .
O1W O 0.3180(4) 0.4271(4) 0.4018(4) 0.0314(10) Uani 1 1 d . . . . .
H1W1 H 0.3481 0.4984 0.4470 0.047 Uiso 1 1 d R U . . .
H1W2 H 0.3233 0.3720 0.4390 0.047 Uiso 1 1 d R U . . .
N1 N 0.6152(5) -0.2357(4) 0.2809(4) 0.0199(11) Uani 1 1 d . . . . .
N2 N 0.6018(5) -0.3167(4) 0.3531(5) 0.0254(11) Uani 1 1 d . . . . .
N3 N 0.6890(6) -0.2517(5) 0.4574(5) 0.0328(13) Uani 1 1 d . . . . .
N4 N 0.7601(5) -0.1275(5) 0.4560(5) 0.0292(12) Uani 1 1 d . . . . .
C1 C 0.7510(6) 0.5947(5) 0.1281(5) 0.0173(12) Uani 1 1 d . . . . .
C2 C 0.8536(5) 0.5308(5) 0.1466(5) 0.0139(11) Uani 1 1 d . . . . .
C3 C 0.8058(5) 0.4105(5) 0.1743(5) 0.0167(12) Uani 1 1 d . . . . .
H3 H 0.7066 0.3693 0.1825 0.020 Uiso 1 1 calc R U . . .
C4 C 0.9014(6) 0.3503(5) 0.1898(5) 0.0190(12) Uani 1 1 d . . . . .
C5 C 1.0470(5) 0.4134(5) 0.1764(5) 0.0181(12) Uani 1 1 d . . . . .
H5 H 1.1133 0.3733 0.1848 0.022 Uiso 1 1 calc R U . . .
C6 C 1.0953(5) 0.5325(5) 0.1511(5) 0.0159(12) Uani 1 1 d . . . . .
C7 C 0.9986(5) 0.5917(5) 0.1367(5) 0.0165(12) Uani 1 1 d . . . . .
H7 H 1.0325 0.6742 0.1200 0.020 Uiso 1 1 calc R U . . .
C8 C 1.2505(5) 0.6002(5) 0.1364(5) 0.0148(11) Uani 1 1 d . . . . .
C9 C 0.8513(5) 0.2257(5) 0.2255(5) 0.0177(12) Uani 1 1 d . . . . .
C10 C 0.9525(6) 0.1997(5) 0.3015(6) 0.0275(15) Uani 1 1 d . . . . .
H10 H 1.0536 0.2598 0.3273 0.033 Uiso 1 1 calc R U . . .
C11 C 0.9071(6) 0.0870(5) 0.3398(6) 0.0237(13) Uani 1 1 d . . . . .
H11 H 0.9771 0.0709 0.3924 0.028 Uiso 1 1 calc R U . . .
C12 C 0.7606(6) -0.0025(5) 0.3021(5) 0.0194(12) Uani 1 1 d . . . . .
C13 C 0.6590(6) 0.0220(5) 0.2256(6) 0.0237(14) Uani 1 1 d . . . . .
H13 H 0.5582 -0.0388 0.1993 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7051(6) 0.1355(5) 0.1875(5) 0.0209(13) Uani 1 1 d . . . . .
H14 H 0.6352 0.1515 0.1346 0.025 Uiso 1 1 calc R U . . .
C15 C 0.7127(6) -0.1211(5) 0.3469(5) 0.0199(13) Uani 1 1 d . . . . .
O5 O 0.626(2) 0.382(2) 0.380(2) 0.0397(16) Uani 0.5 1 d D U P A 1
O6 O 0.3589(10) 0.2366(7) 0.1572(9) 0.036(2) Uani 0.5 1 d D U P A 1
N5 N 0.6485(12) 0.2345(10) 0.4820(9) 0.045(3) Uani 0.5 1 d D U P A 1
N6 N 0.2370(8) 0.0319(8) 0.1753(8) 0.0296(18) Uani 0.5 1 d D U P A 1
C16 C 0.5715(18) 0.2764(16) 0.4033(15) 0.070(4) Uani 0.5 1 d D U P A 1
H16 H 0.4711 0.2213 0.3648 0.084 Uiso 0.5 1 calc R U P A 1
C17 C 0.8025(16) 0.3188(19) 0.541(2) 0.099(6) Uani 0.5 1 d D U P A 1
H17A H 0.8325 0.3969 0.5106 0.148 Uiso 0.5 1 calc R U P A 1
H17B H 0.8671 0.2764 0.5255 0.148 Uiso 0.5 1 calc R U P A 1
H17C H 0.8115 0.3399 0.6255 0.148 Uiso 0.5 1 calc R U P A 1
C18 C 0.577(2) 0.1105(13) 0.5048(17) 0.094(5) Uani 0.5 1 d D U P A 1
H18A H 0.5674 0.1184 0.5863 0.141 Uiso 0.5 1 calc R U P A 1
H18B H 0.6367 0.0626 0.4921 0.141 Uiso 0.5 1 calc R U P A 1
H18C H 0.4777 0.0655 0.4516 0.141 Uiso 0.5 1 calc R U P A 1
C19 C 0.2972(9) 0.1600(8) 0.2144(10) 0.033(2) Uani 0.5 1 d D U P A 1
H19 H 0.2912 0.1925 0.2905 0.040 Uiso 0.5 1 calc R U P A 1
C20 C 0.2419(16) -0.0238(12) 0.0603(10) 0.046(3) Uani 0.5 1 d D U P A 1
H20A H 0.3018 0.0432 0.0247 0.069 Uiso 0.5 1 calc R U P A 1
H20B H 0.1404 -0.0682 0.0106 0.069 Uiso 0.5 1 calc R U P A 1
H20C H 0.2868 -0.0844 0.0677 0.069 Uiso 0.5 1 calc R U P A 1
C21 C 0.1652(15) -0.0539(13) 0.2472(13) 0.047(3) Uani 0.5 1 d D U P A 1
H21A H 0.1870 -0.0059 0.3276 0.071 Uiso 0.5 1 calc R U P A 1
H21B H 0.2030 -0.1196 0.2480 0.071 Uiso 0.5 1 calc R U P A 1
H21C H 0.0572 -0.0940 0.2144 0.071 Uiso 0.5 1 calc R U P A 1
O5' O 0.620(2) 0.381(2) 0.387(2) 0.0397(16) Uani 0.5 1 d D . P A 2
O6' O 0.3060(10) 0.2348(7) 0.1773(10) 0.036(2) Uani 0.5 1 d D . P A 2
N5' N 0.7639(12) 0.3063(10) 0.5077(10) 0.045(3) Uani 0.5 1 d D . P A 2
N6' N 0.1549(8) 0.0236(7) 0.1121(8) 0.0296(18) Uani 0.5 1 d D . P A 2
C16' C 0.6350(15) 0.3021(15) 0.4418(15) 0.070(4) Uani 0.5 1 d D . P A 2
H16' H 0.5463 0.2295 0.4376 0.084 Uiso 0.5 1 calc R U P A 2
C17' C 0.9047(16) 0.4101(16) 0.521(2) 0.099(6) Uani 0.5 1 d D . P A 2
H17D H 0.9063 0.4433 0.4493 0.148 Uiso 0.5 1 calc R U P A 2
H17E H 0.9841 0.3809 0.5357 0.148 Uiso 0.5 1 calc R U P A 2
H17F H 0.9204 0.4774 0.5876 0.148 Uiso 0.5 1 calc R U P A 2
C18' C 0.755(2) 0.2030(15) 0.5649(16) 0.094(5) Uani 0.5 1 d D . P A 2
H18D H 0.7215 0.2145 0.6373 0.141 Uiso 0.5 1 calc R U P A 2
H18E H 0.8532 0.2017 0.5839 0.141 Uiso 0.5 1 calc R U P A 2
H18F H 0.6834 0.1224 0.5122 0.141 Uiso 0.5 1 calc R U P A 2
C19' C 0.2215(9) 0.1445(8) 0.1004(9) 0.033(2) Uani 0.5 1 d D . P A 2
H19' H 0.1998 0.1602 0.0242 0.040 Uiso 0.5 1 calc R U P A 2
C20' C 0.1784(19) -0.0138(14) 0.2238(10) 0.046(3) Uani 0.5 1 d D . P A 2
H20D H 0.2612 -0.0395 0.2308 0.069 Uiso 0.5 1 calc R U P A 2
H20E H 0.0876 -0.0851 0.2275 0.069 Uiso 0.5 1 calc R U P A 2
H20F H 0.2024 0.0582 0.2884 0.069 Uiso 0.5 1 calc R U P A 2
C21' C 0.0559(13) -0.0775(10) 0.0125(10) 0.047(3) Uani 0.5 1 d D . P A 2
H21D H 0.0453 -0.0419 -0.0571 0.071 Uiso 0.5 1 calc R U P A 2
H21E H -0.0420 -0.1192 0.0295 0.071 Uiso 0.5 1 calc R U P A 2
H21F H 0.0976 -0.1399 -0.0020 0.071 Uiso 0.5 1 calc R U P A 2


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
Pb1 O4 2.361(4) 1_455 ?
Pb1 O1 2.400(3) . ?
Pb1 N1 2.418(5) 1_565 ?
Pb1 O2 2.613(3) . ?
Pb1 O3 2.648(4) 1_455 ?
Pb1 O1 2.819(4) 2_665 ?
Na1 O1W 2.327(5) . ?
Na1 O6' 2.370(7) . ?
Na1 O6 2.381(7) . ?
Na1 O5 2.406(7) . ?
Na1 O5' 2.415(7) . ?
Na1 O4 2.460(4) 1_455 ?
Na1 N2 2.497(5) 1_565 ?
Na1 O1 2.501(4) . ?
O1 C1 1.294(6) . ?
O2 C1 1.233(6) . ?
O3 C8 1.257(6) . ?
O3 Pb1 2.648(4) 1_655 ?
O4 C8 1.271(6) . ?
O4 Pb1 2.361(3) 1_655 ?
O4 Na1 2.460(4) 1_655 ?
N1 N2 1.342(6) . ?
N1 C15 1.346(7) . ?
N1 Pb1 2.418(5) 1_545 ?
N2 N3 1.319(7) . ?
N2 Na1 2.497(5) 1_545 ?
N3 N4 1.351(6) . ?
N4 C15 1.321(7) . ?
C1 C2 1.492(7) . ?
C2 C7 1.381(7) . ?
C2 C3 1.403(7) . ?
C3 C4 1.394(7) . ?
C4 C5 1.405(7) . ?
C4 C9 1.490(7) . ?
C5 C6 1.378(7) . ?
C6 C7 1.394(7) . ?
C6 C8 1.498(7) . ?
C8 Pb1 2.845(5) 1_655 ?
C9 C14 1.385(7) . ?
C9 C10 1.392(7) . ?
C10 C11 1.381(8) . ?
C11 C12 1.385(7) . ?
C12 C13 1.388(7) . ?
C12 C15 1.483(8) . ?
C13 C14 1.390(7) . ?
O5 C16 1.235(10) . ?
O6 C19 1.230(9) . ?
N5 C16 1.370(9) . ?
N5 C18 1.433(9) . ?
N5 C17 1.455(9) . ?
N6 C19 1.358(8) . ?
N6 C20 1.444(8) . ?
N6 C21 1.455(8) . ?
O5' C16' 1.238(9) . ?
O6' C19' 1.205(8) . ?
N5' C16' 1.373(9) . ?
N5' C17' 1.426(9) . ?
N5' C18' 1.441(9) . ?
N6' C19' 1.347(8) . ?
N6' C21' 1.449(8) . ?
N6' C20' 1.457(9) . ?

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
O4 Pb1 O1 74.49(11) 1_455 . ?
O4 Pb1 N1 80.24(14) 1_455 1_565 ?
O1 Pb1 N1 81.13(13) . 1_565 ?
O4 Pb1 O2 123.24(12) 1_455 . ?
O1 Pb1 O2 52.10(11) . . ?
N1 Pb1 O2 74.55(14) 1_565 . ?
O4 Pb1 O3 52.20(11) 1_455 1_455 ?
O1 Pb1 O3 125.06(12) . 1_455 ?
N1 Pb1 O3 78.07(14) 1_565 1_455 ?
O2 Pb1 O3 152.56(14) . 1_455 ?
O4 Pb1 O1 74.14(12) 1_455 2_665 ?
O1 Pb1 O1 71.15(13) . 2_665 ?
N1 Pb1 O1 146.22(12) 1_565 2_665 ?
O2 Pb1 O1 101.56(11) . 2_665 ?
O3 Pb1 O1 102.16(11) 1_455 2_665 ?
O1W Na1 O6' 85.7(3) . . ?
O1W Na1 O6 99.3(3) . . ?
O1W Na1 O5 90.8(6) . . ?
O6 Na1 O5 82.4(6) . . ?
O1W Na1 O5' 88.1(6) . . ?
O6' Na1 O5' 88.3(6) . . ?
O1W Na1 O4 98.10(15) . 1_455 ?
O6' Na1 O4 95.9(3) . 1_455 ?
O6 Na1 O4 99.6(3) . 1_455 ?
O5 Na1 O4 170.4(6) . 1_455 ?
O5' Na1 O4 172.8(6) . 1_455 ?
O1W Na1 N2 90.69(17) . 1_565 ?
O6' Na1 N2 173.6(3) . 1_565 ?
O6 Na1 N2 170.0(3) . 1_565 ?
O5 Na1 N2 97.0(6) . 1_565 ?
O5' Na1 N2 96.9(6) . 1_565 ?
O4 Na1 N2 79.42(15) 1_455 1_565 ?
O1W Na1 O1 165.57(16) . . ?
O6' Na1 O1 104.5(3) . . ?
O6 Na1 O1 92.1(3) . . ?
O5 Na1 O1 99.6(6) . . ?
O5' Na1 O1 102.2(6) . . ?
O4 Na1 O1 71.04(13) 1_455 . ?
N2 Na1 O1 78.18(15) 1_565 . ?
C1 O1 Pb1 97.1(3) . . ?
C1 O1 Na1 131.9(3) . . ?
Pb1 O1 Na1 99.84(13) . . ?
C1 O2 Pb1 88.7(3) . . ?
C8 O3 Pb1 85.7(3) . 1_655 ?
C8 O4 Pb1 98.6(3) . 1_655 ?
C8 O4 Na1 138.2(4) . 1_655 ?
Pb1 O4 Na1 102.11(13) 1_655 1_655 ?
N2 N1 C15 105.4(5) . . ?
N2 N1 Pb1 120.9(3) . 1_545 ?
C15 N1 Pb1 131.5(4) . 1_545 ?
N3 N2 N1 108.0(4) . . ?
N3 N2 Na1 133.4(4) . 1_545 ?
N1 N2 Na1 117.7(4) . 1_545 ?
N2 N3 N4 110.6(5) . . ?
C15 N4 N3 104.2(5) . . ?
O2 C1 O1 122.0(4) . . ?
O2 C1 C2 119.9(4) . . ?
O1 C1 C2 118.1(4) . . ?
C7 C2 C3 119.5(4) . . ?
C7 C2 C1 119.2(5) . . ?
C3 C2 C1 121.3(4) . . ?
C4 C3 C2 121.1(5) . . ?
C3 C4 C5 118.1(5) . . ?
C3 C4 C9 120.4(5) . . ?
C5 C4 C9 121.5(4) . . ?
C6 C5 C4 121.1(5) . . ?
C5 C6 C7 120.1(5) . . ?
C5 C6 C8 121.4(4) . . ?
C7 C6 C8 118.5(5) . . ?
C2 C7 C6 120.1(5) . . ?
O3 C8 O4 122.7(4) . . ?
O3 C8 C6 119.0(4) . . ?
O4 C8 C6 118.3(4) . . ?
O3 C8 Pb1 68.2(3) . 1_655 ?
O4 C8 Pb1 55.2(2) . 1_655 ?
C6 C8 Pb1 168.6(4) . 1_655 ?
C14 C9 C10 118.6(5) . . ?
C14 C9 C4 121.8(5) . . ?
C10 C9 C4 119.5(5) . . ?
C11 C10 C9 120.6(5) . . ?
C10 C11 C12 120.6(5) . . ?
C11 C12 C13 119.4(5) . . ?
C11 C12 C15 119.9(5) . . ?
C13 C12 C15 120.7(5) . . ?
C12 C13 C14 119.9(5) . . ?
C9 C14 C13 121.0(5) . . ?
N4 C15 N1 111.8(5) . . ?
N4 C15 C12 124.3(5) . . ?
N1 C15 C12 123.9(5) . . ?
C16 O5 Na1 118.0(11) . . ?
C19 O6 Na1 112.8(7) . . ?
C16 N5 C18 119.9(11) . . ?
C16 N5 C17 118.4(11) . . ?
C18 N5 C17 121.7(11) . . ?
C19 N6 C20 120.9(8) . . ?
C19 N6 C21 121.4(9) . . ?
C20 N6 C21 117.7(9) . . ?
O5 C16 N5 123.2(11) . . ?
O6 C19 N6 124.0(10) . . ?
C16' O5' Na1 150.0(13) . . ?
C19' O6' Na1 157.0(10) . . ?
C16' N5' C17' 121.7(11) . . ?
C16' N5' C18' 118.5(11) . . ?
C17' N5' C18' 119.9(11) . . ?
C19' N6' C21' 121.3(9) . . ?
C19' N6' C20' 122.5(9) . . ?
C21' N6' C20' 116.1(9) . . ?
O5' C16' N5' 127.9(12) . . ?
O6' C19' N6' 126.4(10) . . ?

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
O1W H1W1 O5 0.84 2.23 2.99(3) 150.8 2_666
O1W H1W1 O5' 0.84 2.15 2.92(3) 152.6 2_666
O1W H1W2 N3 0.84 1.97 2.796(7) 169.1 2_656

_refine_diff_density_max         1.858
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.176

_shelxl_version_number           2014/6

