# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Gua_1_atm
_database_code_depnum_ccdc_archive 'CCDC 1904141'
loop_
_audit_author_name
_audit_author_address
'Anna Gaydamaka'
;Novosibirsk State University
Russia
;
_audit_update_record             
;
2019-03-30 deposited with the CCDC.	2019-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate'
_chemical_name_common            
'disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(Na), 7(H2O), C5 H3 N5 O'
_chemical_formula_sum            'C5 H17 N5 Na2 O8'
_chemical_formula_weight         321.21

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.5670(3)
_cell_length_b                   11.7875(3)
_cell_length_c                   11.2791(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.443(3)
_cell_angle_gamma                90
_cell_volume                     1376.99(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5412
_cell_measurement_theta_min      1.9570
_cell_measurement_theta_max      29.6670

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.191
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3457
_diffrn_reflns_number            26578
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.966
_diffrn_reflns_theta_max         31.860
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4583
_reflns_number_gt                2931
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_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)+(0.0513P)²+0.0559P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   other
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4583
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_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
N1 N 0.65591(13) 0.48061(11) 0.34823(12) 0.0261(3) Uani 1 1 d . . . . .
C1 C 0.52721(15) 0.48029(13) 0.34010(14) 0.0265(3) Uani 1 1 d . . . . .
N2 N 0.45419(12) 0.39990(11) 0.37595(12) 0.0265(3) Uani 1 1 d . . . . .
C2 C 0.52527(14) 0.31143(13) 0.43139(14) 0.0228(3) Uani 1 1 d . . . . .
C3 C 0.65895(14) 0.30429(13) 0.44822(14) 0.0236(3) Uani 1 1 d . . . . .
C4 C 0.72661(14) 0.39244(13) 0.40410(13) 0.0223(3) Uani 1 1 d . . . . .
N3 N 0.69910(13) 0.20368(12) 0.50747(13) 0.0306(3) Uani 1 1 d . . . . .
C5 C 0.58765(16) 0.15785(15) 0.52208(16) 0.0323(4) Uani 1 1 d . . . . .
H1 H 0.585132 0.088561 0.560978 0.039 Uiso 1 1 calc R U . . .
N4 N 0.47842(13) 0.21672(12) 0.47773(13) 0.0285(3) Uani 1 1 d . . . . .
N5 N 0.46262(15) 0.57211(14) 0.28218(15) 0.0428(4) Uani 1 1 d . . . . .
H2 H 0.379788 0.575311 0.270912 0.051 Uiso 1 1 calc R U . . .
H3 H 0.505019 0.626381 0.257190 0.051 Uiso 1 1 calc R U . . .
O1 O 0.85060(10) 0.39270(9) 0.41277(10) 0.0273(2) Uani 1 1 d . . . . .
Na1 Na 0.11664(6) 0.25480(5) 0.18247(6) 0.02972(17) Uani 1 1 d . . . . .
Na2 Na 0.04857(6) 0.04536(5) 0.37142(6) 0.02986(17) Uani 1 1 d . . . . .
O2 O 0.30869(12) 0.32537(12) 0.13441(14) 0.0356(3) Uani 1 1 d . . . . .
H4 H 0.358(2) 0.305(2) 0.088(2) 0.061(7) Uiso 1 1 d . . . . .
H5 H 0.359(2) 0.337(2) 0.203(2) 0.062(8) Uiso 1 1 d . . . . .
O3 O 0.18643(13) 0.38034(12) 0.35526(13) 0.0355(3) Uani 1 1 d . . . . .
H6 H 0.145(3) 0.447(2) 0.350(2) 0.075(8) Uiso 1 1 d . . . . .
H7 H 0.264(3) 0.388(2) 0.383(2) 0.069(8) Uiso 1 1 d . . . . .
O4 O 0.24425(12) 0.11445(11) 0.31906(12) 0.0316(3) Uani 1 1 d . . . . .
H8 H 0.275(2) 0.074(2) 0.269(2) 0.066(8) Uiso 1 1 d . . . . .
H9 H 0.307(2) 0.1459(19) 0.366(2) 0.046(6) Uiso 1 1 d . . . . .
O5 O -0.00114(13) 0.06910(11) 0.14481(12) 0.0308(3) Uani 1 1 d . . . . .
H10 H 0.050(3) 0.023(2) 0.123(2) 0.060(7) Uiso 1 1 d . . . . .
H11 H -0.050(2) 0.090(2) 0.084(2) 0.055(7) Uiso 1 1 d . . . . .
O6 O -0.15486(13) 0.02064(12) 0.42390(12) 0.0354(3) Uani 1 1 d . . . . .
H12 H -0.210(2) -0.034(2) 0.407(2) 0.055(7) Uiso 1 1 d . . . . .
H13 H -0.201(2) 0.0796(19) 0.4406(19) 0.052(6) Uiso 1 1 d . . . . .
O7 O 0.04281(14) 0.22693(11) 0.46098(11) 0.0317(3) Uani 1 1 d . . . . .
H14 H -0.029(3) 0.266(2) 0.448(2) 0.063(7) Uiso 1 1 d . . . . .
H15 H 0.092(2) 0.272(2) 0.436(2) 0.049(7) Uiso 1 1 d . . . . .
O8 O 0.08207(12) -0.14994(11) 0.31602(13) 0.0292(3) Uani 1 1 d . . . . .
H16 H 0.1043(19) -0.1464(17) 0.253(2) 0.037(6) Uiso 1 1 d . . . . .
H17 H 0.144(2) -0.1732(18) 0.366(2) 0.048(6) Uiso 1 1 d . . . . .


_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
N1 C1 1.345(2) . ?
N1 C4 1.360(2) . ?
C1 N2 1.334(2) . ?
C1 N5 1.374(2) . ?
N2 C2 1.3625(19) . ?
C2 N4 1.3664(19) . ?
C2 C3 1.390(2) . ?
C3 N3 1.386(2) . ?
C3 C4 1.407(2) . ?
C4 O1 1.2943(17) . ?
N3 C5 1.335(2) . ?
C5 N4 1.355(2) . ?
C5 H1 0.9300 . ?
N5 H2 0.8600 . ?
N5 H3 0.8600 . ?
Na1 O2 2.3538(14) . ?
Na1 O8 2.3842(13) 2 ?
Na1 O3 2.4416(15) . ?
Na1 O4 2.4707(14) . ?
Na1 O7 2.4744(14) 4_565 ?
Na1 O5 2.5122(14) . ?
Na1 Na2 3.4297(9) . ?
Na1 Na2 3.8375(9) 2 ?
Na1 Na2 4.1683(9) 4_565 ?
Na2 O6 2.3582(14) . ?
Na2 O7 2.3726(14) . ?
Na2 O4 2.4025(13) . ?
Na2 O8 2.4296(14) . ?
Na2 O6 2.4834(15) 3_556 ?
Na2 O5 2.5208(15) . ?
Na2 Na2 3.4340(12) 3_556 ?
O2 H4 0.84(3) . ?
O2 H5 0.86(3) . ?
O3 H6 0.89(3) . ?
O3 H7 0.82(3) . ?
O4 H8 0.85(3) . ?
O4 H9 0.84(2) . ?
O5 H10 0.84(3) . ?
O5 H11 0.81(2) . ?
O6 H12 0.87(3) . ?
O6 H13 0.89(2) . ?
O7 H14 0.88(3) . ?
O7 H15 0.83(2) . ?
O8 H16 0.79(2) . ?
O8 H17 0.82(2) . ?

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
C1 N1 C4 118.99(13) . . ?
N2 C1 N1 128.25(14) . . ?
N2 C1 N5 116.17(15) . . ?
N1 C1 N5 115.50(14) . . ?
C1 N2 C2 112.54(13) . . ?
N2 C2 N4 126.32(14) . . ?
N2 C2 C3 124.18(14) . . ?
N4 C2 C3 109.50(13) . . ?
N3 C3 C2 108.85(13) . . ?
N3 C3 C4 132.39(14) . . ?
C2 C3 C4 118.75(14) . . ?
O1 C4 N1 119.21(13) . . ?
O1 C4 C3 123.56(14) . . ?
N1 C4 C3 117.22(13) . . ?
C5 N3 C3 102.28(13) . . ?
N3 C5 N4 117.06(15) . . ?
N3 C5 H1 121.5 . . ?
N4 C5 H1 121.5 . . ?
C5 N4 C2 102.29(13) . . ?
C1 N5 H2 120.0 . . ?
C1 N5 H3 120.0 . . ?
H2 N5 H3 120.0 . . ?
O2 Na1 O8 129.49(5) . 2 ?
O2 Na1 O3 80.33(5) . . ?
O8 Na1 O3 80.55(5) 2 . ?
O2 Na1 O4 89.51(5) . . ?
O8 Na1 O4 133.11(5) 2 . ?
O3 Na1 O4 82.36(5) . . ?
O2 Na1 O7 81.39(5) . 4_565 ?
O8 Na1 O7 82.21(5) 2 4_565 ?
O3 Na1 O7 137.56(5) . 4_565 ?
O4 Na1 O7 135.36(5) . 4_565 ?
O2 Na1 O5 133.61(5) . . ?
O8 Na1 O5 90.23(5) 2 . ?
O3 Na1 O5 136.39(5) . . ?
O4 Na1 O5 73.31(5) . . ?
O7 Na1 O5 81.88(5) 4_565 . ?
O2 Na1 Na2 133.96(4) . . ?
O8 Na1 Na2 92.35(4) 2 . ?
O3 Na1 Na2 90.44(4) . . ?
O4 Na1 Na2 44.47(3) . . ?
O7 Na1 Na2 128.83(4) 4_565 . ?
O5 Na1 Na2 47.15(3) . . ?
O2 Na1 Na2 91.95(4) . 2 ?
O8 Na1 Na2 37.55(3) 2 2 ?
O3 Na1 Na2 68.99(4) . 2 ?
O4 Na1 Na2 150.60(4) . 2 ?
O7 Na1 Na2 73.74(4) 4_565 2 ?
O5 Na1 Na2 123.80(4) . 2 ?
Na2 Na1 Na2 126.583(18) . 2 ?
O2 Na1 Na2 67.61(4) . 4_565 ?
O8 Na1 Na2 74.61(4) 2 4_565 ?
O3 Na1 Na2 107.68(4) . 4_565 ?
O4 Na1 Na2 152.24(4) . 4_565 ?
O7 Na1 Na2 29.98(3) 4_565 4_565 ?
O5 Na1 Na2 110.68(4) . 4_565 ?
Na2 Na1 Na2 155.15(3) . 4_565 ?
Na2 Na1 Na2 50.594(18) 2 4_565 ?
O6 Na2 O7 84.43(5) . . ?
O6 Na2 O4 167.27(5) . . ?
O7 Na2 O4 83.97(5) . . ?
O6 Na2 O8 97.70(5) . . ?
O7 Na2 O8 168.98(6) . . ?
O4 Na2 O8 94.68(5) . . ?
O6 Na2 O6 89.69(5) . 3_556 ?
O7 Na2 O6 86.09(5) . 3_556 ?
O4 Na2 O6 94.71(5) . 3_556 ?
O8 Na2 O6 83.12(5) . 3_556 ?
O6 Na2 O5 104.56(5) . . ?
O7 Na2 O5 108.29(5) . . ?
O4 Na2 O5 74.31(5) . . ?
O8 Na2 O5 81.73(5) . . ?
O6 Na2 O5 160.42(5) 3_556 . ?
O6 Na2 Na1 123.98(4) . . ?
O7 Na2 Na1 68.99(4) . . ?
O4 Na2 Na1 46.09(3) . . ?
O8 Na2 Na1 117.58(4) . . ?
O6 Na2 Na1 133.72(4) 3_556 . ?
O5 Na2 Na1 46.94(3) . . ?
O6 Na2 Na2 46.32(4) . 3_556 ?
O7 Na2 Na2 83.34(4) . 3_556 ?
O4 Na2 Na2 136.82(5) . 3_556 ?
O8 Na2 Na2 90.31(4) . 3_556 ?
O6 Na2 Na2 43.37(3) 3_556 3_556 ?
O5 Na2 Na2 148.65(5) . 3_556 ?
Na1 Na2 Na2 152.09(3) . 3_556 ?
O6 Na2 Na1 61.37(4) . 2_545 ?
O7 Na2 Na1 145.41(4) . 2_545 ?
O4 Na2 Na1 130.56(4) . 2_545 ?
O8 Na2 Na1 36.73(3) . 2_545 ?
O6 Na2 Na1 88.59(4) 3_556 2_545 ?
O5 Na2 Na1 86.66(3) . 2_545 ?
Na1 Na2 Na1 133.55(2) . 2_545 ?
Na2 Na2 Na1 69.70(2) 3_556 2_545 ?
O6 Na2 Na1 82.66(4) . 4_566 ?
O7 Na2 Na1 31.41(3) . 4_566 ?
O4 Na2 Na1 90.12(4) . 4_566 ?
O8 Na2 Na1 137.93(4) . 4_566 ?
O6 Na2 Na1 54.82(4) 3_556 4_566 ?
O5 Na2 Na1 139.21(4) . 4_566 ?
Na1 Na2 Na1 95.380(15) . 4_566 ?
Na2 Na2 Na1 59.71(2) 3_556 4_566 ?
Na1 Na2 Na1 129.406(18) 2_545 4_566 ?
Na1 O2 H4 135.4(16) . . ?
Na1 O2 H5 105.2(17) . . ?
H4 O2 H5 105(2) . . ?
Na1 O3 H6 114.4(17) . . ?
Na1 O3 H7 120.0(18) . . ?
H6 O3 H7 111(2) . . ?
Na2 O4 Na1 89.45(5) . . ?
Na2 O4 H8 115.6(17) . . ?
Na1 O4 H8 100.8(17) . . ?
Na2 O4 H9 127.1(14) . . ?
Na1 O4 H9 111.0(15) . . ?
H8 O4 H9 108(2) . . ?
Na1 O5 Na2 85.91(4) . . ?
Na1 O5 H10 106.5(17) . . ?
Na2 O5 H10 102.1(16) . . ?
Na1 O5 H11 95.2(17) . . ?
Na2 O5 H11 149.3(17) . . ?
H10 O5 H11 107(2) . . ?
Na2 O6 Na2 90.31(5) . 3_556 ?
Na2 O6 H12 130.1(15) . . ?
Na2 O6 H12 97.7(15) 3_556 . ?
Na2 O6 H13 121.6(14) . . ?
Na2 O6 H13 102.4(14) 3_556 . ?
H12 O6 H13 105(2) . . ?
Na2 O7 Na1 118.61(6) . 4_566 ?
Na2 O7 H14 119.6(16) . . ?
Na1 O7 H14 102.3(16) 4_566 . ?
Na2 O7 H15 111.1(15) . . ?
Na1 O7 H15 101.4(15) 4_566 . ?
H14 O7 H15 101(2) . . ?
Na1 O8 Na2 105.72(5) 2_545 . ?
Na1 O8 H16 116.7(14) 2_545 . ?
Na2 O8 H16 105.4(15) . . ?
Na1 O8 H17 114.7(15) 2_545 . ?
Na2 O8 H17 105.9(15) . . ?
H16 O8 H17 107(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
C4 N1 C1 N2 -3.3(3) . . . . ?
C4 N1 C1 N5 -179.86(14) . . . . ?
N1 C1 N2 C2 2.9(2) . . . . ?
N5 C1 N2 C2 179.38(14) . . . . ?
C1 N2 C2 N4 -179.99(15) . . . . ?
C1 N2 C2 C3 -0.6(2) . . . . ?
N2 C2 C3 N3 179.94(14) . . . . ?
N4 C2 C3 N3 -0.56(18) . . . . ?
N2 C2 C3 C4 -1.0(2) . . . . ?
N4 C2 C3 C4 178.46(14) . . . . ?
C1 N1 C4 O1 -179.60(14) . . . . ?
C1 N1 C4 C3 1.3(2) . . . . ?
N3 C3 C4 O1 0.3(3) . . . . ?
C2 C3 C4 O1 -178.43(14) . . . . ?
N3 C3 C4 N1 179.41(16) . . . . ?
C2 C3 C4 N1 0.7(2) . . . . ?
C2 C3 N3 C5 -0.05(18) . . . . ?
C4 C3 N3 C5 -178.89(17) . . . . ?
C3 N3 C5 N4 0.7(2) . . . . ?
N3 C5 N4 C2 -1.0(2) . . . . ?
N2 C2 N4 C5 -179.61(15) . . . . ?
C3 C2 N4 C5 0.91(18) . . . . ?

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
_geom_hbond_publ_flag
O2 H5 N2 0.86(3) 2.14(3) 2.983(2) 166(2) . yes
O3 H7 N2 0.82(3) 2.04(3) 2.8021(18) 155(2) . yes
O4 H9 N4 0.84(2) 2.16(2) 3.0037(19) 175(2) . yes
O7 H15 O3 0.83(2) 1.95(2) 2.7773(19) 172(2) . yes
O6 H12 O2 0.87(3) 1.96(3) 2.819(2) 170(2) 2_545 yes
O3 H6 O5 0.89(3) 2.11(3) 2.9637(19) 161(2) 2 yes
O2 H4 N4 0.84(3) 1.97(3) 2.8006(19) 171(2) 4_565 yes
O4 H8 N1 0.85(3) 1.97(3) 2.8199(18) 180(3) 2_645 yes
O5 H10 O1 0.84(3) 1.95(3) 2.7723(17) 168(2) 2_645 yes
O8 H16 O1 0.79(2) 2.07(2) 2.8542(17) 170(2) 2_645 yes
O5 H11 O1 0.81(2) 2.02(2) 2.8072(17) 165(2) 4_465 yes
O6 H13 N3 0.89(2) 2.03(2) 2.9159(19) 170(2) 1_455 yes
O7 H14 O1 0.88(3) 1.95(3) 2.7930(17) 161(2) 1_455 yes
O8 H17 N3 0.82(2) 1.99(2) 2.8081(19) 171(2) 3_656 yes

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_Gua_2p0GPa_pip
_database_code_depnum_ccdc_archive 'CCDC 1904145'
loop_
_audit_author_name
_audit_author_address
'Anna Gaydamaka'
;Novosibirsk State University
Russia
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-05-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ATOM007_Gua_2p0GPa_pip      
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: isotropic refinement
;
_vrf_PLAT029_Gua_2p0GPa_pip      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.418 Why?
RESPONSE: crystal mounted in DAC
;
_vrf_PLAT201_Gua_2p0GPa_pip      
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         20 Report
RESPONSE: isotropic refinement
;
_vrf_PLAT043_Gua_2p0GPa_pip      
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      14.11 Check
RESPONSE: water H-atoms were not determined
;
# Added during the CSD deposition process: Tuesday 19 March 2019 01:03 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate'
_chemical_name_common            
'disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(Na), 7(H2O), C5 H3 N5 O'
_chemical_formula_sum            'C5 H17 N5 Na2 O8'
_chemical_formula_weight         321.21

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.5372(6)
_cell_length_b                   11.191(6)
_cell_length_c                   10.8339(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.017(6)
_cell_angle_gamma                90
_cell_volume                     1249.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1798
_cell_measurement_theta_min      1.9580
_cell_measurement_theta_max      30.7300

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.211
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         2000000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3457
_diffrn_reflns_number            7376
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.976
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.417
_diffrn_measured_fraction_theta_full 0.418
_diffrn_reflns_Laue_measured_fraction_max 0.417
_diffrn_reflns_Laue_measured_fraction_full 0.418
_diffrn_reflns_point_group_measured_fraction_max 0.417
_diffrn_reflns_point_group_measured_fraction_full 0.418
_reflns_number_total             955
_reflns_number_gt                712
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_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)+(0.1150P)²+3.2396P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   other
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         955
_refine_ls_number_parameters     81
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.2233
_refine_ls_wR_factor_gt          0.2039
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_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
N1 N 0.6515(5) 0.4913(13) 0.3456(5) 0.0223(14) Uiso 1 1 d . . . . .
C1 C 0.5224(6) 0.4917(16) 0.3364(6) 0.0203(16) Uiso 1 1 d . . . . .
N2 N 0.4500(5) 0.4099(13) 0.3771(5) 0.0233(15) Uiso 1 1 d . . . . .
C2 C 0.5204(6) 0.3171(16) 0.4380(6) 0.0218(17) Uiso 1 1 d . . . . .
C3 C 0.6530(6) 0.3082(16) 0.4554(6) 0.0199(16) Uiso 1 1 d . . . . .
C4 C 0.7198(6) 0.3936(15) 0.4071(5) 0.0191(16) Uiso 1 1 d . . . . .
N3 N 0.6925(5) 0.2032(14) 0.5178(5) 0.0277(16) Uiso 1 1 d . . . . .
C5 C 0.5814(6) 0.1537(17) 0.5334(6) 0.0298(19) Uiso 1 1 d . . . . .
H1 H 0.578955 0.080261 0.573048 0.036 Uiso 1 1 calc R U . . .
N4 N 0.4724(5) 0.2178(13) 0.4874(5) 0.0256(15) Uiso 1 1 d . . . . .
N5 N 0.4584(6) 0.5843(15) 0.2725(5) 0.0342(17) Uiso 1 1 d . . . . .
H2 H 0.375215 0.587904 0.260249 0.041 Uiso 1 1 calc R U . . .
H3 H 0.500823 0.639914 0.243979 0.041 Uiso 1 1 calc R U . . .
O1 O 0.8461(4) 0.3959(10) 0.4162(4) 0.0217(12) Uiso 1 1 d . . . . .
Na1 Na 0.1164(2) 0.2538(6) 0.1931(2) 0.0272(9) Uiso 1 1 d . . . . .
Na2 Na 0.0467(2) 0.0407(6) 0.3725(2) 0.0272(9) Uiso 1 1 d . . . . .
O2 O 0.3044(4) 0.3209(11) 0.1415(4) 0.0288(13) Uiso 1 1 d . . . . .
O3 O 0.1857(4) 0.3854(11) 0.3652(4) 0.0305(13) Uiso 1 1 d . . . . .
O4 O 0.2453(4) 0.1088(11) 0.3320(4) 0.0272(13) Uiso 1 1 d . . . . .
O5 O 0.0017(4) 0.0677(11) 0.1470(4) 0.0295(14) Uiso 1 1 d . . . . .
O6 O -0.1615(4) 0.0253(11) 0.4155(4) 0.0321(14) Uiso 1 1 d . . . . .
O7 O 0.0435(4) 0.2238(11) 0.4674(4) 0.0310(14) Uiso 1 1 d . . . . .
O8 O 0.0840(4) -0.1567(11) 0.3092(4) 0.0266(13) Uiso 1 1 d . . . . .

_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
N1 C1 1.344(8) . ?
N1 C4 1.399(18) . ?
C1 N2 1.324(17) . ?
C1 N5 1.347(19) . ?
N2 C2 1.363(19) . ?
C2 C3 1.374(9) . ?
C2 N4 1.38(2) . ?
C3 C4 1.355(18) . ?
C3 N3 1.38(2) . ?
C4 O1 1.314(7) . ?
N3 C5 1.337(12) . ?
C5 N4 1.357(14) . ?
C5 H1 0.9300 . ?
N5 H2 0.8600 . ?
N5 H3 0.8600 . ?
Na1 O2 2.293(6) . ?
Na1 O8 2.333(7) 2 ?
Na1 O3 2.368(10) . ?
Na1 O5 2.407(13) . ?
Na1 O7 2.419(5) 4_565 ?
Na1 O4 2.427(10) . ?
Na1 Na2 3.256(8) . ?
Na1 Na2 3.641(9) 2 ?
Na1 Na2 4.103(6) 4_565 ?
Na2 O7 2.296(13) . ?
Na2 O6 2.342(5) . ?
Na2 O4 2.353(6) . ?
Na2 O8 2.369(14) . ?
Na2 O5 2.408(5) . ?
Na2 O6 2.475(7) 3_556 ?
Na2 Na2 3.251(6) 3_556 ?

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
C1 N1 C4 116.8(11) . . ?
N2 C1 N1 128.1(13) . . ?
N2 C1 N5 116.3(7) . . ?
N1 C1 N5 115.5(12) . . ?
C1 N2 C2 113.2(7) . . ?
N2 C2 C3 123.8(12) . . ?
N2 C2 N4 126.6(7) . . ?
C3 C2 N4 109.5(12) . . ?
C4 C3 C2 119.4(12) . . ?
C4 C3 N3 131.6(7) . . ?
C2 C3 N3 108.9(11) . . ?
O1 C4 C3 125.7(12) . . ?
O1 C4 N1 115.7(11) . . ?
C3 C4 N1 118.6(7) . . ?
C5 N3 C3 103.5(8) . . ?
N3 C5 N4 115.5(14) . . ?
N3 C5 H1 122.3 . . ?
N4 C5 H1 122.3 . . ?
C5 N4 C2 102.6(8) . . ?
C1 N5 H2 120.0 . . ?
C1 N5 H3 120.0 . . ?
H2 N5 H3 120.0 . . ?
O2 Na1 O8 133.1(5) . 2 ?
O2 Na1 O3 81.3(3) . . ?
O8 Na1 O3 82.6(3) 2 . ?
O2 Na1 O5 130.9(4) . . ?
O8 Na1 O5 87.4(3) 2 . ?
O3 Na1 O5 139.5(3) . . ?
O2 Na1 O7 80.1(2) . 4_565 ?
O8 Na1 O7 81.3(2) 2 4_565 ?
O3 Na1 O7 135.4(5) . 4_565 ?
O5 Na1 O7 80.8(3) . 4_565 ?
O2 Na1 O4 88.3(3) . . ?
O8 Na1 O4 133.0(3) 2 . ?
O3 Na1 O4 83.5(3) . . ?
O5 Na1 O4 75.0(3) . . ?
O7 Na1 O4 135.6(4) 4_565 . ?
O2 Na1 Na2 134.3(3) . . ?
O8 Na1 Na2 90.3(3) 2 . ?
O3 Na1 Na2 93.2(3) . . ?
O5 Na1 Na2 47.47(18) . . ?
O7 Na1 Na2 128.0(3) 4_565 . ?
O4 Na1 Na2 46.11(18) . . ?
O2 Na1 Na2 93.5(3) . 2 ?
O8 Na1 Na2 39.6(3) 2 2 ?
O3 Na1 Na2 70.2(3) . 2 ?
O5 Na1 Na2 121.7(2) . 2 ?
O7 Na1 Na2 70.9(3) 4_565 2 ?
O4 Na1 Na2 153.0(3) . 2 ?
Na2 Na1 Na2 127.33(10) . 2 ?
O2 Na1 Na2 67.8(2) . 4_565 ?
O8 Na1 Na2 75.4(2) 2 4_565 ?
O3 Na1 Na2 106.8(3) . 4_565 ?
O5 Na1 Na2 108.40(17) . 4_565 ?
O7 Na1 Na2 28.7(3) 4_565 4_565 ?
O4 Na1 Na2 151.40(15) . 4_565 ?
Na2 Na1 Na2 153.28(12) . 4_565 ?
Na2 Na1 Na2 49.20(11) 2 4_565 ?
O7 Na2 O6 82.8(3) . . ?
O7 Na2 O4 83.8(4) . . ?
O6 Na2 O4 165.3(5) . . ?
O7 Na2 O8 168.6(2) . . ?
O6 Na2 O8 102.0(4) . . ?
O4 Na2 O8 92.3(3) . . ?
O7 Na2 O5 108.9(4) . . ?
O6 Na2 O5 102.50(18) . . ?
O4 Na2 O5 76.41(19) . . ?
O8 Na2 O5 80.4(3) . . ?
O7 Na2 O6 84.3(4) . 3_556 ?
O6 Na2 O6 95.17(19) . 3_556 ?
O4 Na2 O6 89.3(2) . 3_556 ?
O8 Na2 O6 84.9(4) . 3_556 ?
O5 Na2 O6 159.0(3) . 3_556 ?
O7 Na2 Na2 80.4(2) . 3_556 ?
O6 Na2 Na2 49.32(16) . 3_556 ?
O4 Na2 Na2 133.46(17) . 3_556 ?
O8 Na2 Na2 94.7(3) . 3_556 ?
O5 Na2 Na2 150.1(2) . 3_556 ?
O6 Na2 Na2 45.86(14) 3_556 3_556 ?
O7 Na2 Na1 68.9(3) . . ?
O6 Na2 Na1 120.6(3) . . ?
O4 Na2 Na1 48.0(2) . . ?
O8 Na2 Na1 116.03(19) . . ?
O5 Na2 Na1 47.4(3) . . ?
O6 Na2 Na1 130.2(3) 3_556 . ?
Na2 Na2 Na1 149.1(3) 3_556 . ?
O7 Na2 Na1 145.46(18) . 2_545 ?
O6 Na2 Na1 63.3(3) . 2_545 ?
O4 Na2 Na1 130.6(3) . 2_545 ?
O8 Na2 Na1 38.89(17) . 2_545 ?
O5 Na2 Na1 85.9(3) . 2_545 ?
O6 Na2 Na1 92.1(3) 3_556 2_545 ?
Na2 Na2 Na1 72.8(2) 3_556 2_545 ?
Na1 Na2 Na1 133.28(10) . 2_545 ?
O7 Na2 Na1 30.38(19) . 4_566 ?
O6 Na2 Na1 83.2(2) . 4_566 ?
O4 Na2 Na1 88.1(2) . 4_566 ?
O8 Na2 Na1 139.1(2) . 4_566 ?
O5 Na2 Na1 138.7(4) . 4_566 ?
O6 Na2 Na1 54.2(3) 3_556 4_566 ?
Na2 Na2 Na1 57.98(17) 3_556 4_566 ?
Na1 Na2 Na1 94.12(16) . 4_566 ?
Na1 Na2 Na1 130.80(11) 2_545 4_566 ?
Na2 O4 Na1 85.8(2) . . ?
Na1 O5 Na2 85.1(3) . . ?
Na2 O6 Na2 84.83(19) . 3_556 ?
Na2 O7 Na1 120.9(5) . 4_566 ?
Na1 O8 Na2 101.5(3) 2_545 . ?

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
C4 N1 C1 N2 -0.8(15) . . . . ?
C4 N1 C1 N5 -177.5(9) . . . . ?
N1 C1 N2 C2 1.7(15) . . . . ?
N5 C1 N2 C2 178.4(9) . . . . ?
C1 N2 C2 C3 -0.3(14) . . . . ?
C1 N2 C2 N4 -178.1(10) . . . . ?
N2 C2 C3 C4 -2.0(16) . . . . ?
N4 C2 C3 C4 176.2(9) . . . . ?
N2 C2 C3 N3 -178.8(9) . . . . ?
N4 C2 C3 N3 -0.7(12) . . . . ?
C2 C3 C4 O1 -179.7(9) . . . . ?
N3 C3 C4 O1 -3.7(18) . . . . ?
C2 C3 C4 N1 2.8(15) . . . . ?
N3 C3 C4 N1 178.9(10) . . . . ?
C1 N1 C4 O1 -179.3(8) . . . . ?
C1 N1 C4 C3 -1.6(13) . . . . ?
C4 C3 N3 C5 -175.6(11) . . . . ?
C2 C3 N3 C5 0.7(11) . . . . ?
C3 N3 C5 N4 -0.5(11) . . . . ?
N3 C5 N4 C2 0.1(11) . . . . ?
N2 C2 N4 C5 178.4(10) . . . . ?
C3 C2 N4 C5 0.4(10) . . . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_Gua_06GPa_pip
_database_code_depnum_ccdc_archive 'CCDC 1904142'
loop_
_audit_author_name
_audit_author_address
'Anna Gaydamaka'
;Novosibirsk State University
Russia
;
_audit_update_record             
;
2019-03-30 deposited with the CCDC.	2019-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate'
_chemical_name_common            
'disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(Na), 7(H2O), C5 H3 N5 O'
_chemical_formula_sum            'C5 H17 N5 Na2 O8'
_chemical_formula_weight         321.21

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.5575(8)
_cell_length_b                   11.580(7)
_cell_length_c                   11.1164(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.657(7)
_cell_angle_gamma                90
_cell_volume                     1331.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1834
_cell_measurement_theta_min      1.9560
_cell_measurement_theta_max      31.1890

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.198
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         600000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3457
_diffrn_reflns_number            7917
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.970
_diffrn_reflns_theta_max         25.334
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.430
_diffrn_measured_fraction_theta_full 0.432
_diffrn_reflns_Laue_measured_fraction_max 0.430
_diffrn_reflns_Laue_measured_fraction_full 0.432
_diffrn_reflns_point_group_measured_fraction_max 0.430
_diffrn_reflns_point_group_measured_fraction_full 0.432
_reflns_number_total             1046
_reflns_number_gt                739
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_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)+(0.0973P)²+4.6530P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   other
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1046
_refine_ls_number_parameters     81
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2229
_refine_ls_wR_factor_gt          0.1991
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_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
N1 N 0.6538(5) 0.4842(13) 0.3479(5) 0.0266(16) Uiso 1 1 d . . . . .
C1 C 0.5247(6) 0.4866(16) 0.3395(6) 0.0245(18) Uiso 1 1 d . . . . .
N2 N 0.4527(5) 0.4052(13) 0.3772(5) 0.0257(16) Uiso 1 1 d . . . . .
C2 C 0.5241(6) 0.3146(15) 0.4344(6) 0.0213(17) Uiso 1 1 d . . . . .
C3 C 0.6578(6) 0.3056(16) 0.4507(6) 0.0219(17) Uiso 1 1 d . . . . .
C4 C 0.7236(6) 0.3913(15) 0.4046(6) 0.0195(17) Uiso 1 1 d . . . . .
N3 N 0.6971(5) 0.2024(14) 0.5107(5) 0.0289(17) Uiso 1 1 d . . . . .
C5 C 0.5859(7) 0.1545(17) 0.5253(7) 0.034(2) Uiso 1 1 d . . . . .
H1 H 0.583182 0.083056 0.562976 0.041 Uiso 1 1 calc R U . . .
N4 N 0.4766(5) 0.2169(13) 0.4815(5) 0.0275(16) Uiso 1 1 d . . . . .
N5 N 0.4605(6) 0.5759(15) 0.2792(6) 0.042(2) Uiso 1 1 d . . . . .
H2 H 0.377409 0.578083 0.266844 0.051 Uiso 1 1 calc R U . . .
H3 H 0.502242 0.630937 0.252828 0.051 Uiso 1 1 calc R U . . .
O1 O 0.8488(4) 0.3964(10) 0.4138(4) 0.0242(13) Uiso 1 1 d . . . . .
Na1 Na 0.1163(2) 0.2544(6) 0.1861(2) 0.0299(9) Uiso 1 1 d . . . . .
Na2 Na 0.0479(3) 0.0444(6) 0.3716(2) 0.0300(9) Uiso 1 1 d . . . . .
O2 O 0.3079(4) 0.3237(11) 0.1373(4) 0.0314(14) Uiso 1 1 d . . . . .
O3 O 0.1857(5) 0.3820(12) 0.3587(4) 0.0352(15) Uiso 1 1 d . . . . .
O4 O 0.2453(4) 0.1130(11) 0.3236(4) 0.0306(14) Uiso 1 1 d . . . . .
O5 O 0.0001(4) 0.0694(11) 0.1453(4) 0.0307(14) Uiso 1 1 d . . . . .
O6 O -0.1584(5) 0.0232(11) 0.4211(4) 0.0338(15) Uiso 1 1 d . . . . .
O7 O 0.0431(5) 0.2283(11) 0.4629(4) 0.0323(14) Uiso 1 1 d . . . . .
O8 O 0.0832(4) -0.1529(11) 0.3136(4) 0.0278(13) Uiso 1 1 d . . . . .

_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
N1 C1 1.347(9) . ?
N1 C4 1.382(19) . ?
C1 N2 1.331(18) . ?
C1 N5 1.34(2) . ?
N2 C2 1.371(19) . ?
C2 N4 1.38(2) . ?
C2 C3 1.390(9) . ?
C3 C4 1.37(2) . ?
C3 N3 1.39(2) . ?
C4 O1 1.307(7) . ?
N3 C5 1.338(13) . ?
C5 N4 1.365(15) . ?
C5 H1 0.9300 . ?
N5 H2 0.8600 . ?
N5 H3 0.8600 . ?
Na1 O2 2.339(7) . ?
Na1 O8 2.365(8) 2 ?
Na1 O3 2.416(10) . ?
Na1 O7 2.453(6) 4_565 ?
Na1 O4 2.455(10) . ?
Na1 O5 2.464(14) . ?
Na1 Na2 3.360(8) . ?
Na1 Na2 3.775(10) 2 ?
Na1 Na2 4.142(6) 4_565 ?
Na2 O7 2.364(14) . ?
Na2 O6 2.364(6) . ?
Na2 O4 2.389(7) . ?
Na2 O8 2.423(14) . ?
Na2 O5 2.481(5) . ?
Na2 O6 2.489(7) 3_556 ?
Na2 Na2 3.375(7) 3_556 ?

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
C1 N1 C4 119.1(12) . . ?
N2 C1 N5 116.1(8) . . ?
N2 C1 N1 126.7(14) . . ?
N5 C1 N1 116.9(13) . . ?
C1 N2 C2 113.1(8) . . ?
N2 C2 N4 126.5(7) . . ?
N2 C2 C3 124.5(13) . . ?
N4 C2 C3 109.0(12) . . ?
C4 C3 C2 118.4(13) . . ?
C4 C3 N3 132.7(7) . . ?
C2 C3 N3 108.9(11) . . ?
O1 C4 C3 125.9(12) . . ?
O1 C4 N1 116.0(12) . . ?
C3 C4 N1 118.1(7) . . ?
C5 N3 C3 103.3(9) . . ?
N3 C5 N4 115.9(14) . . ?
N3 C5 H1 122.1 . . ?
N4 C5 H1 122.1 . . ?
C5 N4 C2 102.9(8) . . ?
C1 N5 H2 120.0 . . ?
C1 N5 H3 120.0 . . ?
H2 N5 H3 120.0 . . ?
O2 Na1 O8 131.0(5) . 2 ?
O2 Na1 O3 80.6(3) . . ?
O8 Na1 O3 81.3(3) 2 . ?
O2 Na1 O7 81.2(2) . 4_565 ?
O8 Na1 O7 82.3(2) 2 4_565 ?
O3 Na1 O7 137.4(5) . 4_565 ?
O2 Na1 O4 88.7(3) . . ?
O8 Na1 O4 133.1(3) 2 . ?
O3 Na1 O4 82.7(3) . . ?
O7 Na1 O4 134.9(4) 4_565 . ?
O2 Na1 O5 132.6(4) . . ?
O8 Na1 O5 89.1(3) 2 . ?
O3 Na1 O5 137.5(3) . . ?
O7 Na1 O5 80.9(3) 4_565 . ?
O4 Na1 O5 74.2(3) . . ?
O2 Na1 Na2 133.9(3) . . ?
O8 Na1 Na2 91.5(3) 2 . ?
O3 Na1 Na2 91.3(3) . . ?
O7 Na1 Na2 128.1(4) 4_565 . ?
O4 Na1 Na2 45.28(18) . . ?
O5 Na1 Na2 47.41(18) . . ?
O2 Na1 Na2 92.5(4) . 2 ?
O8 Na1 Na2 38.5(3) 2 2 ?
O3 Na1 Na2 69.3(3) . 2 ?
O7 Na1 Na2 73.4(3) 4_565 2 ?
O4 Na1 Na2 151.3(3) . 2 ?
O5 Na1 Na2 123.2(2) . 2 ?
Na2 Na1 Na2 126.86(10) . 2 ?
O2 Na1 Na2 67.8(2) . 4_565 ?
O8 Na1 Na2 75.1(2) 2 4_565 ?
O3 Na1 Na2 107.4(3) . 4_565 ?
O7 Na1 Na2 30.1(3) 4_565 4_565 ?
O4 Na1 Na2 151.74(16) . 4_565 ?
O5 Na1 Na2 109.78(17) . 4_565 ?
Na2 Na1 Na2 154.54(12) . 4_565 ?
Na2 Na1 Na2 50.21(12) 2 4_565 ?
O7 Na2 O6 83.9(3) . . ?
O7 Na2 O4 83.8(4) . . ?
O6 Na2 O4 166.5(6) . . ?
O7 Na2 O8 169.0(2) . . ?
O6 Na2 O8 99.3(4) . . ?
O4 Na2 O8 93.8(3) . . ?
O7 Na2 O5 108.2(4) . . ?
O6 Na2 O5 103.86(19) . . ?
O4 Na2 O5 75.1(2) . . ?
O8 Na2 O5 81.4(3) . . ?
O7 Na2 O6 86.1(3) . 3_556 ?
O6 Na2 O6 91.9(2) . 3_556 ?
O4 Na2 O6 92.6(2) . 3_556 ?
O8 Na2 O6 83.2(4) . 3_556 ?
O5 Na2 O6 159.5(3) . 3_556 ?
O7 Na2 Na1 68.8(3) . . ?
O6 Na2 Na1 122.7(3) . . ?
O4 Na2 Na1 46.9(2) . . ?
O8 Na2 Na1 117.1(2) . . ?
O5 Na2 Na1 47.0(3) . . ?
O6 Na2 Na1 132.6(3) 3_556 . ?
O7 Na2 Na2 82.8(2) . 3_556 ?
O6 Na2 Na2 47.48(16) . 3_556 ?
O4 Na2 Na2 135.58(18) . 3_556 ?
O8 Na2 Na2 91.5(3) . 3_556 ?
O5 Na2 Na2 149.2(2) . 3_556 ?
O6 Na2 Na2 44.43(14) 3_556 3_556 ?
Na1 Na2 Na2 151.4(4) . 3_556 ?
O7 Na2 Na1 145.64(18) . 2_545 ?
O6 Na2 Na1 62.2(3) . 2_545 ?
O4 Na2 Na1 130.5(3) . 2_545 ?
O8 Na2 Na1 37.44(17) . 2_545 ?
O5 Na2 Na1 86.5(3) . 2_545 ?
O6 Na2 Na1 89.5(3) 3_556 2_545 ?
Na1 Na2 Na1 133.45(11) . 2_545 ?
Na2 Na2 Na1 70.5(2) 3_556 2_545 ?
O7 Na2 Na1 31.34(19) . 4_566 ?
O6 Na2 Na1 82.8(2) . 4_566 ?
O4 Na2 Na1 89.4(2) . 4_566 ?
O8 Na2 Na1 138.2(2) . 4_566 ?
O5 Na2 Na1 139.1(4) . 4_566 ?
O6 Na2 Na1 55.0(3) 3_556 4_566 ?
Na1 Na2 Na1 95.08(16) . 4_566 ?
Na2 Na2 Na1 59.25(17) 3_556 4_566 ?
Na1 Na2 Na1 129.79(12) 2_545 4_566 ?
Na2 O4 Na1 87.8(2) . . ?
Na1 O5 Na2 85.6(3) . . ?
Na2 O6 Na2 88.1(2) . 3_556 ?
Na2 O7 Na1 118.6(5) . 4_566 ?
Na1 O8 Na2 104.1(3) 2_545 . ?

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
C4 N1 C1 N2 -2.5(15) . . . . ?
C4 N1 C1 N5 -177.2(10) . . . . ?
N5 C1 N2 C2 177.9(10) . . . . ?
N1 C1 N2 C2 3.1(14) . . . . ?
C1 N2 C2 N4 -179.0(10) . . . . ?
C1 N2 C2 C3 -1.1(14) . . . . ?
N2 C2 C3 C4 -1.4(16) . . . . ?
N4 C2 C3 C4 176.8(9) . . . . ?
N2 C2 C3 N3 -179.3(10) . . . . ?
N4 C2 C3 N3 -1.1(12) . . . . ?
C2 C3 C4 O1 178.9(9) . . . . ?
N3 C3 C4 O1 -3.7(19) . . . . ?
C2 C3 C4 N1 2.1(14) . . . . ?
N3 C3 C4 N1 179.4(11) . . . . ?
C1 N1 C4 O1 -177.5(8) . . . . ?
C1 N1 C4 C3 -0.4(14) . . . . ?
C4 C3 N3 C5 -176.5(11) . . . . ?
C2 C3 N3 C5 1.0(11) . . . . ?
C3 N3 C5 N4 -0.6(11) . . . . ?
N3 C5 N4 C2 -0.1(11) . . . . ?
N2 C2 N4 C5 178.9(10) . . . . ?
C3 C2 N4 C5 0.7(11) . . . . ?

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_Gua_2p5GPa_pip
_database_code_depnum_ccdc_archive 'CCDC 1904147'
loop_
_audit_author_name
_audit_author_address
'Anna Gaydamaka'
;Novosibirsk State University
Russia
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-05-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ATOM007_Gua_2p5GPa_pip      
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: isotropic refinement
;
_vrf_PLAT029_Gua_2p5GPa_pip      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.411 Why?
RESPONSE: crystal mounted in DAC
;
_vrf_PLAT201_Gua_2p5GPa_pip      
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         20 Report
RESPONSE: isotropic refinement
;
_vrf_PLAT043_Gua_2p5GPa_pip      
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      14.11 Check
RESPONSE: water H-atoms were not determined
;
# Added during the CSD deposition process: Tuesday 19 March 2019 01:03 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate'
_chemical_name_common            
'disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(Na), 7(H2O), C5 H3 N5 O'
_chemical_formula_sum            'C5 H17 N5 Na2 O8'
_chemical_formula_weight         321.21

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.5403(10)
_cell_length_b                   11.077(10)
_cell_length_c                   10.7701(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.972(8)
_cell_angle_gamma                90
_cell_volume                     1230.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1287
_cell_measurement_theta_min      3.5130
_cell_measurement_theta_max      31.6580

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.214
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         2500000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3457
_diffrn_reflns_number            5270
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.975
_diffrn_reflns_theta_max         25.338
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.411
_diffrn_measured_fraction_theta_full 0.411
_diffrn_reflns_Laue_measured_fraction_max 0.411
_diffrn_reflns_Laue_measured_fraction_full 0.411
_diffrn_reflns_point_group_measured_fraction_max 0.411
_diffrn_reflns_point_group_measured_fraction_full 0.411
_reflns_number_total             925
_reflns_number_gt                654
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_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)+(0.1059P)²+3.2652P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   other
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         925
_refine_ls_number_parameters     81
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0750
_refine_ls_wR_factor_ref         0.2181
_refine_ls_wR_factor_gt          0.1924
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_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
N1 N 0.6518(5) 0.4918(14) 0.3459(5) 0.0212(15) Uiso 1 1 d . . . . .
C1 C 0.5220(6) 0.4948(18) 0.3368(6) 0.0209(17) Uiso 1 1 d . . . . .
N2 N 0.4494(5) 0.4100(14) 0.3778(5) 0.0226(15) Uiso 1 1 d . . . . .
C2 C 0.5195(6) 0.3170(17) 0.4390(6) 0.0185(17) Uiso 1 1 d . . . . .
C3 C 0.6523(6) 0.3077(17) 0.4566(6) 0.0197(17) Uiso 1 1 d . . . . .
C4 C 0.7186(6) 0.3941(16) 0.4078(6) 0.0187(17) Uiso 1 1 d . . . . .
N3 N 0.6904(5) 0.2025(15) 0.5201(5) 0.0276(17) Uiso 1 1 d . . . . .
C5 C 0.5809(6) 0.1524(19) 0.5363(7) 0.031(2) Uiso 1 1 d . . . . .
H1 H 0.578261 0.078350 0.576349 0.037 Uiso 1 1 calc R U . . .
N4 N 0.4715(5) 0.2190(14) 0.4891(5) 0.0239(16) Uiso 1 1 d . . . . .
N5 N 0.4587(6) 0.5853(16) 0.2706(6) 0.0354(18) Uiso 1 1 d . . . . .
H2 H 0.375330 0.587420 0.255948 0.042 Uiso 1 1 calc R U . . .
H3 H 0.500968 0.641797 0.242309 0.042 Uiso 1 1 calc R U . . .
O1 O 0.8451(4) 0.3949(11) 0.4168(4) 0.0213(12) Uiso 1 1 d . . . . .
Na1 Na 0.1165(2) 0.2536(6) 0.1950(2) 0.0272(9) Uiso 1 1 d . . . . .
Na2 Na 0.0465(2) 0.0379(7) 0.3726(2) 0.0271(9) Uiso 1 1 d . . . . .
O2 O 0.3032(4) 0.3185(12) 0.1427(4) 0.0276(14) Uiso 1 1 d . . . . .
O3 O 0.1855(5) 0.3856(12) 0.3679(5) 0.0321(14) Uiso 1 1 d . . . . .
O4 O 0.2447(4) 0.1065(11) 0.3339(4) 0.0266(13) Uiso 1 1 d . . . . .
O5 O 0.0030(4) 0.0676(11) 0.1470(4) 0.0281(14) Uiso 1 1 d . . . . .
O6 O -0.1627(5) 0.0278(13) 0.4140(4) 0.0319(14) Uiso 1 1 d . . . . .
O7 O 0.0433(5) 0.2246(12) 0.4689(4) 0.0307(14) Uiso 1 1 d . . . . .
O8 O 0.0848(4) -0.1610(12) 0.3080(4) 0.0249(13) Uiso 1 1 d . . . . .

_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
N1 C1 1.351(8) . ?
N1 C4 1.38(2) . ?
C1 N5 1.33(2) . ?
C1 N2 1.343(19) . ?
N2 C2 1.36(2) . ?
C2 N4 1.36(2) . ?
C2 C3 1.376(9) . ?
C3 C4 1.35(2) . ?
C3 N3 1.37(2) . ?
C4 O1 1.316(7) . ?
N3 C5 1.324(13) . ?
C5 N4 1.374(15) . ?
C5 H1 0.9300 . ?
N5 H2 0.8600 . ?
N5 H3 0.8600 . ?
Na1 O2 2.273(7) . ?
Na1 O8 2.317(7) 2 ?
Na1 O3 2.361(11) . ?
Na1 O5 2.384(13) . ?
Na1 O7 2.409(5) 4_565 ?
Na1 O4 2.425(10) . ?
Na1 Na2 3.240(8) . ?
Na1 Na2 3.589(10) 2 ?
Na1 Na2 4.107(7) 4_565 ?
Na2 O7 2.317(15) . ?
Na2 O4 2.340(7) . ?
Na2 O6 2.341(5) . ?
Na2 O8 2.370(14) . ?
Na2 O5 2.400(5) . ?
Na2 O6 2.478(7) 3_556 ?
Na2 Na2 3.211(6) 3_556 ?

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
C1 N1 C4 117.4(12) . . ?
N5 C1 N2 116.6(7) . . ?
N5 C1 N1 116.5(12) . . ?
N2 C1 N1 126.6(14) . . ?
C1 N2 C2 113.6(8) . . ?
N4 C2 N2 126.2(7) . . ?
N4 C2 C3 109.7(13) . . ?
N2 C2 C3 124.0(13) . . ?
C4 C3 N3 132.4(8) . . ?
C4 C3 C2 119.1(14) . . ?
N3 C3 C2 108.5(12) . . ?
O1 C4 C3 124.9(12) . . ?
O1 C4 N1 115.9(11) . . ?
C3 C4 N1 119.1(7) . . ?
C5 N3 C3 104.4(9) . . ?
N3 C5 N4 114.4(15) . . ?
N3 C5 H1 122.8 . . ?
N4 C5 H1 122.8 . . ?
C2 N4 C5 102.9(8) . . ?
C1 N5 H2 120.0 . . ?
C1 N5 H3 120.0 . . ?
H2 N5 H3 120.0 . . ?
O2 Na1 O8 134.8(5) . 2 ?
O2 Na1 O3 81.9(3) . . ?
O8 Na1 O3 83.7(3) 2 . ?
O2 Na1 O5 129.8(4) . . ?
O8 Na1 O5 86.2(4) 2 . ?
O3 Na1 O5 139.9(3) . . ?
O2 Na1 O7 80.2(2) . 4_565 ?
O8 Na1 O7 81.1(2) 2 4_565 ?
O3 Na1 O7 135.8(5) . 4_565 ?
O5 Na1 O7 80.0(3) . 4_565 ?
O2 Na1 O4 88.0(3) . . ?
O8 Na1 O4 132.4(3) 2 . ?
O3 Na1 O4 83.6(3) . . ?
O5 Na1 O4 75.1(4) . . ?
O7 Na1 O4 135.4(4) 4_565 . ?
O2 Na1 Na2 134.0(3) . . ?
O8 Na1 Na2 89.4(3) 2 . ?
O3 Na1 Na2 93.5(3) . . ?
O5 Na1 Na2 47.59(19) . . ?
O7 Na1 Na2 127.3(4) 4_565 . ?
O4 Na1 Na2 46.07(18) . . ?
O2 Na1 Na2 94.3(4) . 2 ?
O8 Na1 Na2 40.6(3) 2 2 ?
O3 Na1 Na2 70.9(3) . 2 ?
O5 Na1 Na2 121.1(2) . 2 ?
O7 Na1 Na2 70.6(3) 4_565 2 ?
O4 Na1 Na2 153.7(3) . 2 ?
Na2 Na1 Na2 127.51(10) . 2 ?
O2 Na1 Na2 68.0(2) . 4_565 ?
O8 Na1 Na2 75.8(2) 2 4_565 ?
O3 Na1 Na2 106.9(3) . 4_565 ?
O5 Na1 Na2 107.98(18) . 4_565 ?
O7 Na1 Na2 29.0(4) 4_565 4_565 ?
O4 Na1 Na2 151.48(16) . 4_565 ?
Na2 Na1 Na2 152.98(12) . 4_565 ?
Na2 Na1 Na2 48.74(12) 2 4_565 ?
O7 Na2 O4 83.5(4) . . ?
O7 Na2 O6 81.7(4) . . ?
O4 Na2 O6 163.8(6) . . ?
O7 Na2 O8 168.6(2) . . ?
O4 Na2 O8 92.1(3) . . ?
O6 Na2 O8 103.7(4) . . ?
O7 Na2 O5 108.3(4) . . ?
O4 Na2 O5 76.4(2) . . ?
O6 Na2 O5 102.12(18) . . ?
O8 Na2 O5 80.7(3) . . ?
O7 Na2 O6 84.1(4) . 3_556 ?
O4 Na2 O6 88.4(2) . 3_556 ?
O6 Na2 O6 96.5(2) . 3_556 ?
O8 Na2 O6 85.3(4) . 3_556 ?
O5 Na2 O6 158.9(3) . 3_556 ?
O7 Na2 Na2 79.4(2) . 3_556 ?
O4 Na2 Na2 132.79(17) . 3_556 ?
O6 Na2 Na2 50.08(16) . 3_556 ?
O8 Na2 Na2 96.2(4) . 3_556 ?
O5 Na2 Na2 150.8(2) . 3_556 ?
O6 Na2 Na2 46.42(14) 3_556 3_556 ?
O7 Na2 Na1 68.4(3) . . ?
O4 Na2 Na1 48.3(3) . . ?
O6 Na2 Na1 119.1(4) . . ?
O8 Na2 Na1 116.0(2) . . ?
O5 Na2 Na1 47.2(3) . . ?
O6 Na2 Na1 129.4(3) 3_556 . ?
Na2 Na2 Na1 147.6(4) 3_556 . ?
O7 Na2 Na1 145.43(18) . 2_545 ?
O4 Na2 Na1 131.0(4) . 2_545 ?
O6 Na2 Na1 64.3(4) . 2_545 ?
O8 Na2 Na1 39.50(18) . 2_545 ?
O5 Na2 Na1 86.1(3) . 2_545 ?
O6 Na2 Na1 93.1(4) 3_556 2_545 ?
Na2 Na2 Na1 74.1(2) 3_556 2_545 ?
Na1 Na2 Na1 133.26(10) . 2_545 ?
O7 Na2 Na1 30.29(19) . 4_566 ?
O4 Na2 Na1 87.6(2) . 4_566 ?
O6 Na2 Na1 82.9(2) . 4_566 ?
O8 Na2 Na1 139.4(2) . 4_566 ?
O5 Na2 Na1 137.9(4) . 4_566 ?
O6 Na2 Na1 54.1(3) 3_556 4_566 ?
Na2 Na2 Na1 57.17(19) 3_556 4_566 ?
Na1 Na2 Na1 93.53(17) . 4_566 ?
Na1 Na2 Na1 131.26(12) 2_545 4_566 ?
Na2 O4 Na1 85.7(2) . . ?
Na1 O5 Na2 85.3(3) . . ?
Na2 O6 Na2 83.5(2) . 3_556 ?
Na2 O7 Na1 120.7(5) . 4_566 ?
Na1 O8 Na2 99.9(3) 2_545 . ?

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
C4 N1 C1 N5 -176.1(10) . . . . ?
C4 N1 C1 N2 -2.7(16) . . . . ?
N5 C1 N2 C2 176.8(10) . . . . ?
N1 C1 N2 C2 3.3(15) . . . . ?
C1 N2 C2 N4 -179.4(10) . . . . ?
C1 N2 C2 C3 -1.0(15) . . . . ?
N4 C2 C3 C4 176.9(10) . . . . ?
N2 C2 C3 C4 -1.8(17) . . . . ?
N4 C2 C3 N3 -0.5(13) . . . . ?
N2 C2 C3 N3 -179.2(10) . . . . ?
N3 C3 C4 O1 -3(2) . . . . ?
C2 C3 C4 O1 -179.2(10) . . . . ?
N3 C3 C4 N1 179.1(12) . . . . ?
C2 C3 C4 N1 2.5(16) . . . . ?
C1 N1 C4 O1 -179.0(9) . . . . ?
C1 N1 C4 C3 -0.5(14) . . . . ?
C4 C3 N3 C5 -176.0(12) . . . . ?
C2 C3 N3 C5 0.9(12) . . . . ?
C3 N3 C5 N4 -1.0(12) . . . . ?
N2 C2 N4 C5 178.6(10) . . . . ?
C3 C2 N4 C5 0.0(11) . . . . ?
N3 C5 N4 C2 0.6(11) . . . . ?

_refine_diff_density_max         0.404
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_Gua_2p3GPa_pip
_database_code_depnum_ccdc_archive 'CCDC 1904146'
loop_
_audit_author_name
_audit_author_address
'Anna Gaydamaka'
;Novosibirsk State University
Russia
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-05-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ATOM007_Gua_2p3GPa_pip      
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: isotropic refinement
;
_vrf_PLAT029_Gua_2p3GPa_pip      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.419 Why?
RESPONSE: crystal mounted in DAC
;
_vrf_PLAT201_Gua_2p3GPa_pip      
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         20 Report
RESPONSE: isotropic refinement
;
_vrf_PLAT043_Gua_2p3GPa_pip      
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      14.11 Check
RESPONSE: water H-atoms were not determined
;
# Added during the CSD deposition process: Tuesday 19 March 2019 01:03 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate'
_chemical_name_common            
'disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(Na), 7(H2O), C5 H3 N5 O'
_chemical_formula_sum            'C5 H17 N5 Na2 O8'
_chemical_formula_weight         321.21

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.5398(6)
_cell_length_b                   11.142(5)
_cell_length_c                   10.8026(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.027(5)
_cell_angle_gamma                90
_cell_volume                     1240.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1752
_cell_measurement_theta_min      1.9590
_cell_measurement_theta_max      27.0120

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.212
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         2300000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3457
_diffrn_reflns_number            7366
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.976
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.418
_diffrn_measured_fraction_theta_full 0.419
_diffrn_reflns_Laue_measured_fraction_max 0.418
_diffrn_reflns_Laue_measured_fraction_full 0.419
_diffrn_reflns_point_group_measured_fraction_max 0.418
_diffrn_reflns_point_group_measured_fraction_full 0.419
_reflns_number_total             949
_reflns_number_gt                707
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_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)+(0.1093P)²+4.0675P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   other
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         949
_refine_ls_number_parameters     81
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.2185
_refine_ls_wR_factor_gt          0.1990
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_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
N1 N 0.6514(5) 0.4908(13) 0.3462(5) 0.0234(15) Uiso 1 1 d . . . . .
C1 C 0.5218(6) 0.4908(16) 0.3365(6) 0.0209(17) Uiso 1 1 d . . . . .
N2 N 0.4495(5) 0.4104(13) 0.3774(5) 0.0220(14) Uiso 1 1 d . . . . .
C2 C 0.5203(6) 0.3159(16) 0.4380(6) 0.0192(16) Uiso 1 1 d . . . . .
C3 C 0.6529(6) 0.3085(16) 0.4559(6) 0.0191(16) Uiso 1 1 d . . . . .
C4 C 0.7198(6) 0.3942(16) 0.4073(6) 0.0201(16) Uiso 1 1 d . . . . .
N3 N 0.6910(5) 0.2019(14) 0.5189(5) 0.0276(16) Uiso 1 1 d . . . . .
C5 C 0.5809(6) 0.1531(17) 0.5348(6) 0.0300(19) Uiso 1 1 d . . . . .
H1 H 0.577803 0.079390 0.574534 0.036 Uiso 1 1 calc R U . . .
N4 N 0.4724(5) 0.2191(13) 0.4884(5) 0.0229(15) Uiso 1 1 d . . . . .
N5 N 0.4587(6) 0.5853(15) 0.2713(6) 0.0364(18) Uiso 1 1 d . . . . .
H2 H 0.375509 0.589905 0.258866 0.044 Uiso 1 1 calc R U . . .
H3 H 0.501883 0.640353 0.242566 0.044 Uiso 1 1 calc R U . . .
O1 O 0.8455(4) 0.3960(11) 0.4165(4) 0.0233(12) Uiso 1 1 d . . . . .
Na1 Na 0.1164(2) 0.2537(6) 0.1940(2) 0.0281(8) Uiso 1 1 d . . . . .
Na2 Na 0.0467(2) 0.0396(7) 0.3725(2) 0.0277(9) Uiso 1 1 d . . . . .
O2 O 0.3041(4) 0.3195(11) 0.1425(4) 0.0283(13) Uiso 1 1 d . . . . .
O3 O 0.1856(4) 0.3846(11) 0.3665(4) 0.0302(13) Uiso 1 1 d . . . . .
O4 O 0.2450(4) 0.1078(11) 0.3330(4) 0.0289(13) Uiso 1 1 d . . . . .
O5 O 0.0023(4) 0.0679(11) 0.1470(4) 0.0283(13) Uiso 1 1 d . . . . .
O6 O -0.1618(4) 0.0267(12) 0.4146(4) 0.0329(14) Uiso 1 1 d . . . . .
O7 O 0.0436(4) 0.2244(11) 0.4678(4) 0.0300(14) Uiso 1 1 d . . . . .
O8 O 0.0844(4) -0.1592(11) 0.3083(4) 0.0251(12) Uiso 1 1 d . . . . .

_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
N1 C1 1.348(8) . ?
N1 C4 1.383(19) . ?
C1 N2 1.310(17) . ?
C1 N5 1.36(2) . ?
N2 C2 1.375(19) . ?
C2 N4 1.353(19) . ?
C2 C3 1.374(9) . ?
C3 C4 1.356(19) . ?
C3 N3 1.39(2) . ?
C4 O1 1.308(7) . ?
N3 C5 1.325(13) . ?
C5 N4 1.364(14) . ?
C5 H1 0.9300 . ?
N5 H2 0.8600 . ?
N5 H3 0.8600 . ?
Na1 O2 2.285(7) . ?
Na1 O8 2.323(7) 2 ?
Na1 O3 2.360(10) . ?
Na1 O5 2.395(13) . ?
Na1 O7 2.416(5) 4_565 ?
Na1 O4 2.427(10) . ?
Na1 Na2 3.247(8) . ?
Na1 Na2 3.619(9) 2 ?
Na1 Na2 4.103(6) 4_565 ?
Na2 O7 2.305(14) . ?
Na2 O6 2.340(5) . ?
Na2 O4 2.345(7) . ?
Na2 O8 2.379(14) . ?
Na2 O5 2.404(5) . ?
Na2 O6 2.478(7) 3_556 ?
Na2 Na2 3.234(6) 3_556 ?

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
C1 N1 C4 117.1(11) . . ?
N2 C1 N1 128.7(13) . . ?
N2 C1 N5 116.5(7) . . ?
N1 C1 N5 114.7(12) . . ?
C1 N2 C2 112.8(7) . . ?
N4 C2 C3 110.4(12) . . ?
N4 C2 N2 126.3(6) . . ?
C3 C2 N2 123.3(12) . . ?
C4 C3 C2 119.9(12) . . ?
C4 C3 N3 132.3(7) . . ?
C2 C3 N3 107.6(11) . . ?
O1 C4 C3 125.5(12) . . ?
O1 C4 N1 116.3(11) . . ?
C3 C4 N1 118.1(7) . . ?
C5 N3 C3 104.1(9) . . ?
N3 C5 N4 114.9(14) . . ?
N3 C5 H1 122.6 . . ?
N4 C5 H1 122.6 . . ?
C2 N4 C5 103.0(8) . . ?
C1 N5 H2 120.0 . . ?
C1 N5 H3 120.0 . . ?
H2 N5 H3 120.0 . . ?
O2 Na1 O8 134.1(5) . 2 ?
O2 Na1 O3 81.5(3) . . ?
O8 Na1 O3 83.2(3) 2 . ?
O2 Na1 O5 130.4(4) . . ?
O8 Na1 O5 86.7(3) 2 . ?
O3 Na1 O5 139.5(3) . . ?
O2 Na1 O7 80.2(2) . 4_565 ?
O8 Na1 O7 81.4(2) 2 4_565 ?
O3 Na1 O7 135.8(5) . 4_565 ?
O5 Na1 O7 80.4(3) . 4_565 ?
O2 Na1 O4 88.0(3) . . ?
O8 Na1 O4 132.6(3) 2 . ?
O3 Na1 O4 83.4(3) . . ?
O5 Na1 O4 75.1(3) . . ?
O7 Na1 O4 135.4(4) 4_565 . ?
O2 Na1 Na2 134.0(3) . . ?
O8 Na1 Na2 89.7(3) 2 . ?
O3 Na1 Na2 93.2(3) . . ?
O5 Na1 Na2 47.54(18) . . ?
O7 Na1 Na2 127.7(3) 4_565 . ?
O4 Na1 Na2 46.08(18) . . ?
O2 Na1 Na2 93.9(4) . 2 ?
O8 Na1 Na2 40.2(3) 2 2 ?
O3 Na1 Na2 70.7(3) . 2 ?
O5 Na1 Na2 121.5(2) . 2 ?
O7 Na1 Na2 70.9(3) 4_565 2 ?
O4 Na1 Na2 153.3(3) . 2 ?
Na2 Na1 Na2 127.43(10) . 2 ?
O2 Na1 Na2 68.0(2) . 4_565 ?
O8 Na1 Na2 75.8(2) 2 4_565 ?
O3 Na1 Na2 107.0(3) . 4_565 ?
O5 Na1 Na2 108.20(17) . 4_565 ?
O7 Na1 Na2 28.9(3) 4_565 4_565 ?
O4 Na1 Na2 151.42(16) . 4_565 ?
Na2 Na1 Na2 153.17(12) . 4_565 ?
Na2 Na1 Na2 49.02(11) 2 4_565 ?
O7 Na2 O6 82.3(3) . . ?
O7 Na2 O4 83.6(4) . . ?
O6 Na2 O4 164.6(5) . . ?
O7 Na2 O8 168.7(2) . . ?
O6 Na2 O8 102.7(4) . . ?
O4 Na2 O8 92.2(3) . . ?
O7 Na2 O5 108.5(4) . . ?
O6 Na2 O5 102.28(18) . . ?
O4 Na2 O5 76.44(19) . . ?
O8 Na2 O5 80.6(3) . . ?
O7 Na2 O6 84.4(4) . 3_556 ?
O6 Na2 O6 95.73(19) . 3_556 ?
O4 Na2 O6 89.0(2) . 3_556 ?
O8 Na2 O6 85.0(4) . 3_556 ?
O5 Na2 O6 159.0(3) . 3_556 ?
O7 Na2 Na2 80.1(2) . 3_556 ?
O6 Na2 Na2 49.68(16) . 3_556 ?
O4 Na2 Na2 133.17(17) . 3_556 ?
O8 Na2 Na2 95.4(4) . 3_556 ?
O5 Na2 Na2 150.4(2) . 3_556 ?
O6 Na2 Na2 46.04(14) 3_556 3_556 ?
O7 Na2 Na1 68.6(3) . . ?
O6 Na2 Na1 119.9(3) . . ?
O4 Na2 Na1 48.2(2) . . ?
O8 Na2 Na1 116.02(19) . . ?
O5 Na2 Na1 47.3(3) . . ?
O6 Na2 Na1 130.0(3) 3_556 . ?
Na2 Na2 Na1 148.5(4) 3_556 . ?
O7 Na2 Na1 145.53(18) . 2_545 ?
O6 Na2 Na1 63.8(3) . 2_545 ?
O4 Na2 Na1 130.8(3) . 2_545 ?
O8 Na2 Na1 39.11(17) . 2_545 ?
O5 Na2 Na1 86.0(3) . 2_545 ?
O6 Na2 Na1 92.4(4) 3_556 2_545 ?
Na2 Na2 Na1 73.3(2) 3_556 2_545 ?
Na1 Na2 Na1 133.27(10) . 2_545 ?
O7 Na2 Na1 30.41(19) . 4_566 ?
O6 Na2 Na1 83.1(2) . 4_566 ?
O4 Na2 Na1 87.9(2) . 4_566 ?
O8 Na2 Na1 139.3(2) . 4_566 ?
O5 Na2 Na1 138.3(4) . 4_566 ?
O6 Na2 Na1 54.2(3) 3_556 4_566 ?
Na2 Na2 Na1 57.66(18) 3_556 4_566 ?
Na1 Na2 Na1 93.87(16) . 4_566 ?
Na1 Na2 Na1 130.98(11) 2_545 4_566 ?
Na2 O4 Na1 85.7(2) . . ?
Na1 O5 Na2 85.2(3) . . ?
Na2 O6 Na2 84.27(19) . 3_556 ?
Na2 O7 Na1 120.7(5) . 4_566 ?
Na1 O8 Na2 100.6(3) 2_545 . ?

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
C4 N1 C1 N2 -0.2(16) . . . . ?
C4 N1 C1 N5 -177.5(9) . . . . ?
N1 C1 N2 C2 0.4(15) . . . . ?
N5 C1 N2 C2 177.7(9) . . . . ?
C1 N2 C2 N4 -179.0(10) . . . . ?
C1 N2 C2 C3 1.4(13) . . . . ?
N4 C2 C3 C4 177.0(9) . . . . ?
N2 C2 C3 C4 -3.4(16) . . . . ?
N4 C2 C3 N3 0.8(12) . . . . ?
N2 C2 C3 N3 -179.6(9) . . . . ?
C2 C3 C4 O1 -179.0(10) . . . . ?
N3 C3 C4 O1 -3.9(19) . . . . ?
C2 C3 C4 N1 3.5(15) . . . . ?
N3 C3 C4 N1 178.6(11) . . . . ?
C1 N1 C4 O1 -179.6(8) . . . . ?
C1 N1 C4 C3 -1.8(14) . . . . ?
C4 C3 N3 C5 -175.7(11) . . . . ?
C2 C3 N3 C5 -0.1(11) . . . . ?
C3 N3 C5 N4 -0.6(11) . . . . ?
C3 C2 N4 C5 -1.0(11) . . . . ?
N2 C2 N4 C5 179.3(10) . . . . ?
N3 C5 N4 C2 1.0(11) . . . . ?

_refine_diff_density_max         0.365
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_Gua_1p8GPa_pip
_database_code_depnum_ccdc_archive 'CCDC 1904144'
loop_
_audit_author_name
_audit_author_address
'Anna Gaydamaka'
;Novosibirsk State University
Russia
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-05-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ATOM007_Gua_1p8GPa_pip      
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: isotropic refinement
;
_vrf_PLAT029_Gua_1p8GPa_pip      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.417 Why?
RESPONSE: crystal mounted in DAC
;
_vrf_PLAT201_Gua_1p8GPa_pip      
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         20 Report
RESPONSE: isotropic refinement
;
_vrf_PLAT043_Gua_1p8GPa_pip      
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      14.11 Check
RESPONSE: water H-atoms were not determined
;
# Added during the CSD deposition process: Tuesday 19 March 2019 01:03 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate'
_chemical_name_common            
'disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(Na), 7(H2O), C5 H3 N5 O'
_chemical_formula_sum            'C5 H17 N5 Na2 O8'
_chemical_formula_weight         321.21

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.5441(7)
_cell_length_b                   11.239(7)
_cell_length_c                   10.8819(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.974(6)
_cell_angle_gamma                90
_cell_volume                     1261.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1836
_cell_measurement_theta_min      1.9610
_cell_measurement_theta_max      31.0030

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.209
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         1800000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3457
_diffrn_reflns_number            7414
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.974
_diffrn_reflns_theta_max         25.313
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.416
_diffrn_measured_fraction_theta_full 0.417
_diffrn_reflns_Laue_measured_fraction_max 0.416
_diffrn_reflns_Laue_measured_fraction_full 0.417
_diffrn_reflns_point_group_measured_fraction_max 0.416
_diffrn_reflns_point_group_measured_fraction_full 0.417
_reflns_number_total             960
_reflns_number_gt                723
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_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)+(0.1038P)²+4.8932P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   other
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         960
_refine_ls_number_parameters     81
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2201
_refine_ls_wR_factor_gt          0.2012
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_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
N1 N 0.6518(5) 0.4888(13) 0.3459(5) 0.0227(15) Uiso 1 1 d . . . . .
C1 C 0.5221(6) 0.4922(17) 0.3365(6) 0.0212(17) Uiso 1 1 d . . . . .
N2 N 0.4501(5) 0.4102(13) 0.3772(5) 0.0220(15) Uiso 1 1 d . . . . .
C2 C 0.5207(6) 0.3165(16) 0.4378(6) 0.0215(17) Uiso 1 1 d . . . . .
C3 C 0.6540(6) 0.3099(16) 0.4548(6) 0.0219(17) Uiso 1 1 d . . . . .
C4 C 0.7203(6) 0.3941(16) 0.4064(6) 0.0182(16) Uiso 1 1 d . . . . .
N3 N 0.6931(6) 0.2032(14) 0.5168(5) 0.0291(17) Uiso 1 1 d . . . . .
C5 C 0.5825(6) 0.1537(18) 0.5331(7) 0.031(2) Uiso 1 1 d . . . . .
H1 H 0.580311 0.080926 0.573190 0.037 Uiso 1 1 calc R U . . .
N4 N 0.4732(5) 0.2178(14) 0.4867(5) 0.0269(16) Uiso 1 1 d . . . . .
N5 N 0.4586(6) 0.5832(15) 0.2734(6) 0.0380(19) Uiso 1 1 d . . . . .
H2 H 0.375395 0.586458 0.261105 0.046 Uiso 1 1 calc R U . . .
H3 H 0.500762 0.638760 0.245098 0.046 Uiso 1 1 calc R U . . .
O1 O 0.8464(4) 0.3959(11) 0.4158(4) 0.0227(13) Uiso 1 1 d . . . . .
Na1 Na 0.1165(2) 0.2542(6) 0.1921(2) 0.0276(9) Uiso 1 1 d . . . . .
Na2 Na 0.0470(2) 0.0415(7) 0.3725(2) 0.0284(9) Uiso 1 1 d . . . . .
O2 O 0.3048(4) 0.3217(11) 0.1410(4) 0.0289(14) Uiso 1 1 d . . . . .
O3 O 0.1854(5) 0.3861(12) 0.3644(4) 0.0317(14) Uiso 1 1 d . . . . .
O4 O 0.2453(4) 0.1091(11) 0.3309(4) 0.0280(13) Uiso 1 1 d . . . . .
O5 O 0.0010(4) 0.0690(11) 0.1469(4) 0.0294(14) Uiso 1 1 d . . . . .
O6 O -0.1610(5) 0.0252(12) 0.4160(4) 0.0328(14) Uiso 1 1 d . . . . .
O7 O 0.0427(5) 0.2248(12) 0.4662(4) 0.0315(14) Uiso 1 1 d . . . . .
O8 O 0.0839(4) -0.1560(11) 0.3099(4) 0.0268(13) Uiso 1 1 d . . . . .

_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
N1 C1 1.351(8) . ?
N1 C4 1.376(19) . ?
C1 N2 1.327(18) . ?
C1 N5 1.33(2) . ?
N2 C2 1.376(19) . ?
C2 N4 1.37(2) . ?
C2 C3 1.381(9) . ?
C3 C4 1.347(19) . ?
C3 N3 1.40(2) . ?
C4 O1 1.312(7) . ?
N3 C5 1.336(13) . ?
C5 N4 1.364(15) . ?
C5 H1 0.9300 . ?
N5 H2 0.8600 . ?
N5 H3 0.8600 . ?
Na1 O2 2.299(7) . ?
Na1 O8 2.338(8) 2 ?
Na1 O3 2.382(10) . ?
Na1 O5 2.410(13) . ?
Na1 O7 2.432(6) 4_565 ?
Na1 O4 2.435(10) . ?
Na1 Na2 3.271(8) . ?
Na1 Na2 3.659(10) 2 ?
Na1 Na2 4.105(6) 4_565 ?
Na2 O7 2.303(14) . ?
Na2 O6 2.344(5) . ?
Na2 O4 2.355(7) . ?
Na2 O8 2.377(14) . ?
Na2 O5 2.421(5) . ?
Na2 O6 2.482(7) 3_556 ?
Na2 Na2 3.271(6) 3_556 ?

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
C1 N1 C4 118.8(11) . . ?
N2 C1 N5 116.4(7) . . ?
N2 C1 N1 126.6(13) . . ?
N5 C1 N1 116.9(12) . . ?
C1 N2 C2 113.6(7) . . ?
N4 C2 N2 127.0(7) . . ?
N4 C2 C3 110.4(12) . . ?
N2 C2 C3 122.7(13) . . ?
C4 C3 C2 120.4(13) . . ?
C4 C3 N3 131.8(8) . . ?
C2 C3 N3 107.5(11) . . ?
O1 C4 C3 125.5(12) . . ?
O1 C4 N1 116.6(11) . . ?
C3 C4 N1 117.8(7) . . ?
C5 N3 C3 104.1(9) . . ?
N3 C5 N4 115.1(14) . . ?
N3 C5 H1 122.4 . . ?
N4 C5 H1 122.4 . . ?
C5 N4 C2 102.9(8) . . ?
C1 N5 H2 120.0 . . ?
C1 N5 H3 120.0 . . ?
H2 N5 H3 120.0 . . ?
O2 Na1 O8 132.8(5) . 2 ?
O2 Na1 O3 81.2(3) . . ?
O8 Na1 O3 82.3(3) 2 . ?
O2 Na1 O5 131.4(4) . . ?
O8 Na1 O5 87.3(3) 2 . ?
O3 Na1 O5 139.2(3) . . ?
O2 Na1 O7 80.5(2) . 4_565 ?
O8 Na1 O7 81.3(2) 2 4_565 ?
O3 Na1 O7 135.8(5) . 4_565 ?
O5 Na1 O7 80.5(3) . 4_565 ?
O2 Na1 O4 88.4(3) . . ?
O8 Na1 O4 133.0(3) 2 . ?
O3 Na1 O4 83.6(3) . . ?
O5 Na1 O4 75.0(4) . . ?
O7 Na1 O4 135.4(4) 4_565 . ?
O2 Na1 Na2 134.3(3) . . ?
O8 Na1 Na2 90.4(3) 2 . ?
O3 Na1 Na2 93.0(3) . . ?
O5 Na1 Na2 47.52(19) . . ?
O7 Na1 Na2 127.8(4) 4_565 . ?
O4 Na1 Na2 45.92(18) . . ?
O2 Na1 Na2 93.4(4) . 2 ?
O8 Na1 Na2 39.5(3) 2 2 ?
O3 Na1 Na2 69.9(3) . 2 ?
O5 Na1 Na2 121.7(2) . 2 ?
O7 Na1 Na2 71.4(3) 4_565 2 ?
O4 Na1 Na2 152.8(3) . 2 ?
Na2 Na1 Na2 127.22(10) . 2 ?
O2 Na1 Na2 67.8(2) . 4_565 ?
O8 Na1 Na2 75.4(2) 2 4_565 ?
O3 Na1 Na2 106.9(3) . 4_565 ?
O5 Na1 Na2 108.43(18) . 4_565 ?
O7 Na1 Na2 29.0(3) 4_565 4_565 ?
O4 Na1 Na2 151.45(16) . 4_565 ?
Na2 Na1 Na2 153.41(12) . 4_565 ?
Na2 Na1 Na2 49.42(12) 2 4_565 ?
O7 Na2 O6 82.8(3) . . ?
O7 Na2 O4 84.0(4) . . ?
O6 Na2 O4 165.7(6) . . ?
O7 Na2 O8 168.9(2) . . ?
O6 Na2 O8 101.6(4) . . ?
O4 Na2 O8 92.4(3) . . ?
O7 Na2 O5 108.4(4) . . ?
O6 Na2 O5 102.47(18) . . ?
O4 Na2 O5 76.3(2) . . ?
O8 Na2 O5 80.8(3) . . ?
O7 Na2 O6 84.8(4) . 3_556 ?
O6 Na2 O6 94.7(2) . 3_556 ?
O4 Na2 O6 89.8(2) . 3_556 ?
O8 Na2 O6 84.6(4) . 3_556 ?
O5 Na2 O6 159.3(3) . 3_556 ?
O7 Na2 Na2 80.9(2) . 3_556 ?
O6 Na2 Na2 49.13(16) . 3_556 ?
O4 Na2 Na2 133.82(18) . 3_556 ?
O8 Na2 Na2 94.2(4) . 3_556 ?
O5 Na2 Na2 149.8(2) . 3_556 ?
O6 Na2 Na2 45.59(14) 3_556 3_556 ?
O7 Na2 Na1 68.9(3) . . ?
O6 Na2 Na1 120.9(3) . . ?
O4 Na2 Na1 48.0(3) . . ?
O8 Na2 Na1 116.1(2) . . ?
O5 Na2 Na1 47.2(3) . . ?
O6 Na2 Na1 130.7(3) 3_556 . ?
Na2 Na2 Na1 149.6(4) 3_556 . ?
O7 Na2 Na1 145.35(19) . 2_545 ?
O6 Na2 Na1 63.0(3) . 2_545 ?
O4 Na2 Na1 130.5(4) . 2_545 ?
O8 Na2 Na1 38.71(18) . 2_545 ?
O5 Na2 Na1 86.0(3) . 2_545 ?
O6 Na2 Na1 91.7(4) 3_556 2_545 ?
Na2 Na2 Na1 72.4(2) 3_556 2_545 ?
Na1 Na2 Na1 133.23(10) . 2_545 ?
O7 Na2 Na1 30.80(19) . 4_566 ?
O6 Na2 Na1 83.3(2) . 4_566 ?
O4 Na2 Na1 88.4(2) . 4_566 ?
O8 Na2 Na1 138.9(2) . 4_566 ?
O5 Na2 Na1 138.6(4) . 4_566 ?
O6 Na2 Na1 54.3(3) 3_556 4_566 ?
Na2 Na2 Na1 58.18(18) 3_556 4_566 ?
Na1 Na2 Na1 94.41(17) . 4_566 ?
Na1 Na2 Na1 130.58(12) 2_545 4_566 ?
Na2 O4 Na1 86.1(2) . . ?
Na1 O5 Na2 85.2(3) . . ?
Na2 O6 Na2 85.3(2) . 3_556 ?
Na2 O7 Na1 120.2(5) . 4_566 ?
Na1 O8 Na2 101.8(3) 2_545 . ?

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
C4 N1 C1 N2 -2.1(15) . . . . ?
C4 N1 C1 N5 -177.7(10) . . . . ?
N5 C1 N2 C2 177.9(10) . . . . ?
N1 C1 N2 C2 2.3(14) . . . . ?
C1 N2 C2 N4 -178.2(10) . . . . ?
C1 N2 C2 C3 0.4(14) . . . . ?
N4 C2 C3 C4 175.6(10) . . . . ?
N2 C2 C3 C4 -3.2(16) . . . . ?
N4 C2 C3 N3 0.0(12) . . . . ?
N2 C2 C3 N3 -178.8(9) . . . . ?
C2 C3 C4 O1 -179.3(10) . . . . ?
N3 C3 C4 O1 -5.0(19) . . . . ?
C2 C3 C4 N1 3.3(15) . . . . ?
N3 C3 C4 N1 177.7(11) . . . . ?
C1 N1 C4 O1 -178.5(9) . . . . ?
C1 N1 C4 C3 -0.9(14) . . . . ?
C4 C3 N3 C5 -175.1(11) . . . . ?
C2 C3 N3 C5 -0.3(11) . . . . ?
C3 N3 C5 N4 0.4(11) . . . . ?
N3 C5 N4 C2 -0.4(11) . . . . ?
N2 C2 N4 C5 179.0(10) . . . . ?
C3 C2 N4 C5 0.2(11) . . . . ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_Gua_1p2GPa_pip
_database_code_depnum_ccdc_archive 'CCDC 1904143'
loop_
_audit_author_name
_audit_author_address
'Anna Gaydamaka'
;Novosibirsk State University
Russia
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-05-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ATOM007_Gua_1p2GPa_pip      
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: isotropic refinement
;
_vrf_PLAT029_Gua_1p2GPa_pip      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.424 Why?
RESPONSE: crystal mounted in DAC
;
_vrf_PLAT201_Gua_1p2GPa_pip      
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         20 Report
RESPONSE: isotropic refinement
;
_vrf_PLAT043_Gua_1p2GPa_pip      
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      14.11 Check
RESPONSE: water H-atoms were not determined
;
# Added during the CSD deposition process: Tuesday 19 March 2019 01:03 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate'
_chemical_name_common            
'disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(Na), 7(H2O), C5 H3 N5 O'
_chemical_formula_sum            'C5 H17 N5 Na2 O8'
_chemical_formula_weight         321.21

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.5380(7)
_cell_length_b                   11.433(7)
_cell_length_c                   10.9920(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.824(6)
_cell_angle_gamma                90
_cell_volume                     1296.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1836
_cell_measurement_theta_min      1.9610
_cell_measurement_theta_max      31.0030

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.203
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         1200000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3457
_diffrn_reflns_number            7660
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.492
_diffrn_reflns_theta_max         25.326
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.422
_diffrn_measured_fraction_theta_full 0.424
_diffrn_reflns_Laue_measured_fraction_max 0.422
_diffrn_reflns_Laue_measured_fraction_full 0.424
_diffrn_reflns_point_group_measured_fraction_max 0.422
_diffrn_reflns_point_group_measured_fraction_full 0.424
_reflns_number_total             1002
_reflns_number_gt                728
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_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)+(0.1027P)²+3.1247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   other
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1002
_refine_ls_number_parameters     81
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.2070
_refine_ls_wR_factor_gt          0.1837
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_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
N1 N 0.6533(5) 0.4878(12) 0.3462(4) 0.0238(14) Uiso 1 1 d . . . . .
C1 C 0.5229(5) 0.4894(15) 0.3379(5) 0.0223(16) Uiso 1 1 d . . . . .
N2 N 0.4517(5) 0.4075(12) 0.3775(4) 0.0244(14) Uiso 1 1 d . . . . .
C2 C 0.5226(5) 0.3146(14) 0.4359(5) 0.0206(15) Uiso 1 1 d . . . . .
C3 C 0.6556(5) 0.3075(14) 0.4527(5) 0.0203(15) Uiso 1 1 d . . . . .
C4 C 0.7212(5) 0.3931(14) 0.4062(5) 0.0198(15) Uiso 1 1 d . . . . .
N3 N 0.6956(5) 0.2025(12) 0.5137(5) 0.0279(15) Uiso 1 1 d . . . . .
C5 C 0.5841(6) 0.1564(16) 0.5292(6) 0.0313(18) Uiso 1 1 d . . . . .
H1 H 0.581295 0.085073 0.569329 0.038 Uiso 1 1 calc R U . . .
N4 N 0.4754(5) 0.2176(12) 0.4841(5) 0.0255(14) Uiso 1 1 d . . . . .
N5 N 0.4591(6) 0.5784(14) 0.2760(5) 0.0398(17) Uiso 1 1 d . . . . .
H2 H 0.375891 0.580846 0.263429 0.048 Uiso 1 1 calc R U . . .
H3 H 0.501039 0.633601 0.248490 0.048 Uiso 1 1 calc R U . . .
O1 O 0.8477(4) 0.3959(10) 0.4151(4) 0.0240(12) Uiso 1 1 d . . . . .
Na1 Na 0.1165(2) 0.2545(6) 0.1889(2) 0.0278(8) Uiso 1 1 d . . . . .
Na2 Na 0.0475(2) 0.0436(6) 0.3720(2) 0.0287(8) Uiso 1 1 d . . . . .
O2 O 0.3064(4) 0.3235(10) 0.1391(4) 0.0297(12) Uiso 1 1 d . . . . .
O3 O 0.1853(4) 0.3849(11) 0.3613(4) 0.0324(13) Uiso 1 1 d . . . . .
O4 O 0.2452(4) 0.1104(10) 0.3272(4) 0.0300(12) Uiso 1 1 d . . . . .
O5 O 0.0008(4) 0.0699(10) 0.1459(4) 0.0294(12) Uiso 1 1 d . . . . .
O6 O -0.1596(4) 0.0223(10) 0.4185(4) 0.0341(13) Uiso 1 1 d . . . . .
O7 O 0.0428(4) 0.2271(10) 0.4646(4) 0.0313(13) Uiso 1 1 d . . . . .
O8 O 0.0833(4) -0.1543(10) 0.3119(4) 0.0267(12) Uiso 1 1 d . . . . .

_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
N1 C1 1.358(7) . ?
N1 C4 1.387(18) . ?
C1 N5 1.328(19) . ?
C1 N2 1.328(17) . ?
N2 C2 1.379(17) . ?
C2 N4 1.366(18) . ?
C2 C3 1.378(8) . ?
C3 C4 1.357(18) . ?
C3 N3 1.398(19) . ?
C4 O1 1.317(7) . ?
N3 C5 1.330(12) . ?
C5 N4 1.348(13) . ?
C5 H1 0.9300 . ?
N5 H2 0.8600 . ?
N5 H3 0.8600 . ?
Na1 O2 2.319(6) . ?
Na1 O8 2.348(7) 2 ?
Na1 O3 2.404(9) . ?
Na1 O5 2.434(12) . ?
Na1 O7 2.437(5) 4_565 ?
Na1 O4 2.453(9) . ?
Na1 Na2 3.315(7) . ?
Na1 Na2 3.727(9) 2 ?
Na1 Na2 4.118(6) 4_565 ?
Na2 O7 2.337(13) . ?
Na2 O6 2.354(5) . ?
Na2 O4 2.363(6) . ?
Na2 O8 2.408(13) . ?
Na2 O5 2.451(5) . ?
Na2 O6 2.481(6) 3_556 ?
Na2 Na2 3.328(6) 3_556 ?

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
C1 N1 C4 117.3(10) . . ?
N5 C1 N2 116.6(7) . . ?
N5 C1 N1 116.4(11) . . ?
N2 C1 N1 126.9(12) . . ?
C1 N2 C2 114.0(7) . . ?
N4 C2 C3 109.9(11) . . ?
N4 C2 N2 126.9(6) . . ?
C3 C2 N2 123.2(11) . . ?
C4 C3 C2 119.3(11) . . ?
C4 C3 N3 132.4(7) . . ?
C2 C3 N3 108.3(10) . . ?
O1 C4 C3 125.1(11) . . ?
O1 C4 N1 115.6(10) . . ?
C3 C4 N1 119.3(6) . . ?
C5 N3 C3 102.4(8) . . ?
N3 C5 N4 117.0(13) . . ?
N3 C5 H1 121.5 . . ?
N4 C5 H1 121.5 . . ?
C5 N4 C2 102.4(8) . . ?
C1 N5 H2 120.0 . . ?
C1 N5 H3 120.0 . . ?
H2 N5 H3 120.0 . . ?
O2 Na1 O8 131.6(5) . 2 ?
O2 Na1 O3 80.8(3) . . ?
O8 Na1 O3 81.5(3) 2 . ?
O2 Na1 O5 132.1(3) . . ?
O8 Na1 O5 88.4(3) 2 . ?
O3 Na1 O5 138.5(3) . . ?
O2 Na1 O7 80.96(19) . 4_565 ?
O8 Na1 O7 81.8(2) 2 4_565 ?
O3 Na1 O7 136.5(4) . 4_565 ?
O5 Na1 O7 80.5(3) . 4_565 ?
O2 Na1 O4 88.9(3) . . ?
O8 Na1 O4 133.0(2) 2 . ?
O3 Na1 O4 83.6(3) . . ?
O5 Na1 O4 74.3(3) . . ?
O7 Na1 O4 134.9(4) 4_565 . ?
O2 Na1 Na2 134.3(3) . . ?
O8 Na1 Na2 91.0(2) 2 . ?
O3 Na1 Na2 92.4(2) . . ?
O5 Na1 Na2 47.48(17) . . ?
O7 Na1 Na2 127.8(3) 4_565 . ?
O4 Na1 Na2 45.40(16) . . ?
O2 Na1 Na2 92.7(3) . 2 ?
O8 Na1 Na2 39.0(3) 2 2 ?
O3 Na1 Na2 69.2(3) . 2 ?
O5 Na1 Na2 122.6(2) . 2 ?
O7 Na1 Na2 72.6(3) 4_565 2 ?
O4 Na1 Na2 152.1(2) . 2 ?
Na2 Na1 Na2 127.08(9) . 2 ?
O2 Na1 Na2 67.70(19) . 4_565 ?
O8 Na1 Na2 75.22(19) 2 4_565 ?
O3 Na1 Na2 107.0(3) . 4_565 ?
O5 Na1 Na2 109.09(16) . 4_565 ?
O7 Na1 Na2 29.7(3) 4_565 4_565 ?
O4 Na1 Na2 151.62(15) . 4_565 ?
Na2 Na1 Na2 153.97(11) . 4_565 ?
Na2 Na1 Na2 49.89(10) 2 4_565 ?
O7 Na2 O6 84.0(3) . . ?
O7 Na2 O4 84.2(3) . . ?
O6 Na2 O4 167.1(5) . . ?
O7 Na2 O8 168.9(2) . . ?
O6 Na2 O8 99.6(4) . . ?
O4 Na2 O8 93.0(3) . . ?
O7 Na2 O5 108.3(4) . . ?
O6 Na2 O5 103.33(17) . . ?
O4 Na2 O5 75.61(17) . . ?
O8 Na2 O5 81.2(3) . . ?
O7 Na2 O6 85.2(3) . 3_556 ?
O6 Na2 O6 93.04(18) . 3_556 ?
O4 Na2 O6 91.1(2) . 3_556 ?
O8 Na2 O6 84.1(3) . 3_556 ?
O5 Na2 O6 159.6(3) . 3_556 ?
O7 Na2 Na1 68.8(2) . . ?
O6 Na2 Na1 122.4(3) . . ?
O4 Na2 Na1 47.6(2) . . ?
O8 Na2 Na1 116.79(18) . . ?
O5 Na2 Na1 47.1(3) . . ?
O6 Na2 Na1 131.5(3) 3_556 . ?
O7 Na2 Na2 82.2(2) . 3_556 ?
O6 Na2 Na2 48.11(15) . 3_556 ?
O4 Na2 Na2 134.74(16) . 3_556 ?
O8 Na2 Na2 92.4(3) . 3_556 ?
O5 Na2 Na2 149.5(2) . 3_556 ?
O6 Na2 Na2 44.93(13) 3_556 3_556 ?
Na1 Na2 Na2 150.8(3) . 3_556 ?
O7 Na2 Na1 145.50(16) . 2_545 ?
O6 Na2 Na1 62.0(3) . 2_545 ?
O4 Na2 Na1 130.2(3) . 2_545 ?
O8 Na2 Na1 37.84(15) . 2_545 ?
O5 Na2 Na1 86.4(3) . 2_545 ?
O6 Na2 Na1 90.7(3) 3_556 2_545 ?
Na1 Na2 Na1 133.42(9) . 2_545 ?
Na2 Na2 Na1 71.2(2) 3_556 2_545 ?
O7 Na2 Na1 31.11(17) . 4_566 ?
O6 Na2 Na1 83.4(2) . 4_566 ?
O4 Na2 Na1 89.1(2) . 4_566 ?
O8 Na2 Na1 138.43(18) . 4_566 ?
O5 Na2 Na1 138.9(4) . 4_566 ?
O6 Na2 Na1 54.3(3) 3_556 4_566 ?
Na1 Na2 Na1 94.77(15) . 4_566 ?
Na2 Na2 Na1 58.93(16) 3_556 4_566 ?
Na1 Na2 Na1 130.11(10) 2_545 4_566 ?
Na2 O4 Na1 87.0(2) . . ?
Na1 O5 Na2 85.5(3) . . ?
Na2 O6 Na2 86.96(18) . 3_556 ?
Na2 O7 Na1 119.2(4) . 4_566 ?
Na1 O8 Na2 103.2(3) 2_545 . ?

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
C4 N1 C1 N5 -177.5(9) . . . . ?
C4 N1 C1 N2 -2.5(14) . . . . ?
N5 C1 N2 C2 177.1(9) . . . . ?
N1 C1 N2 C2 2.1(13) . . . . ?
C1 N2 C2 N4 -179.0(9) . . . . ?
C1 N2 C2 C3 0.5(12) . . . . ?
N4 C2 C3 C4 177.1(8) . . . . ?
N2 C2 C3 C4 -2.5(14) . . . . ?
N4 C2 C3 N3 0.0(11) . . . . ?
N2 C2 C3 N3 -179.5(8) . . . . ?
C2 C3 C4 O1 -179.4(9) . . . . ?
N3 C3 C4 O1 -3.2(17) . . . . ?
C2 C3 C4 N1 2.0(14) . . . . ?
N3 C3 C4 N1 178.2(10) . . . . ?
C1 N1 C4 O1 -178.5(8) . . . . ?
C1 N1 C4 C3 0.3(13) . . . . ?
C4 C3 N3 C5 -177.0(10) . . . . ?
C2 C3 N3 C5 -0.5(10) . . . . ?
C3 N3 C5 N4 0.9(10) . . . . ?
N3 C5 N4 C2 -0.9(10) . . . . ?
C3 C2 N4 C5 0.5(10) . . . . ?
N2 C2 N4 C5 -180.0(9) . . . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.080

