A new guaninate hydrate K⁺·C₅H₄N₅O⁻·H₂O: crystal structure from 100 to 300 K in a comparison with 2Na⁺·C₅H₃N₅O²⁻·7H₂O

A new guanine salt hydrate, K⁺·C₅H₄N₅O⁻·H₂O, was obtained and characterized by single-crystal X-ray diffraction in the temperature range 100 K–300 K and compared with that of the previously documented sodium salt hydrate (2Na⁺·C₅H₃N₅O²⁻·7H₂O) [Gur & Shimon (2015). Acta Cryst. E71, 281–283; Gaydamaka et al. (2019). CrystEngComm, 21, 4484–4492]. Both sodium and potassium salt hydrates have channels. However, the structure of the channels, the cation coordination, the protonation (and, respectively, the charge) of the guanine anions, as well as the role of water molecules in the crystal structure are different for the two salt hydrates. In the crystal structures of the potassium salt, the guanine anions are linked via hydrogen bonds into quartets that form open cylindrical channels in a honeycomb framework. Water molecules `line the walls' of the channels, whereas the potassium cations fill the intra-channel space. This contrasts with the structure of the sodium salt hydrate in which guanine anions form channels with water molecules filling in the channel space together with sodium cations coordinating them. The 1D anionic assembly generated through numerous hydrogen bonds and cation interactions with guanine anions and water molecules is energetically the most distinctive part of the structure of the potassium salt hydrate. In the case of the guanine sodium salt, the structure contains purely inorganic polymeric fragments – sodium cations coordinated to a water molecule forming a 1D polymeric structure and guanine anions interconnecting these polymers via hydrogen bonds with water molecules. The structural differences account for the difference in the anisotropy of strain on temperature variation for the two salt hydrates: whereas in both structures the values of the bulk thermal expansion coefficients are similar in the two structures and the major expansion is observed along the channel axes, the degree of anisotropy for the K salt is more than four times higher than that for the Na salt.

Computing details

Data collection: CrysAlis PRO (Rigaku Oxford Diffraction,2018) for 100K, 150K, 200K, 250K, 300K; STOE X-AREA (Stoe & Cie, 2006) for GuaNa_100K, GuaNa_125K, GuaNa_150K, GuaNa_175K, GuaNa_200K, GuaNa_225K, GuaNa_250K, GuaNa_275K, GuaNa_298K. Cell refinement: CrysAlis PRO (Rigaku Oxford Diffraction,2018) for 100K, 150K, 200K, 250K, 300K; STOE X-AREA (Stoe & Cie, 2006) for GuaNa_100K, GuaNa_125K, GuaNa_150K, GuaNa_175K, GuaNa_200K, GuaNa_225K, GuaNa_250K, GuaNa_275K, GuaNa_298K. Data reduction: CrysAlis PRO (Rigaku Oxford Diffraction,2018) for 100K, 150K, 200K, 250K, 300K; CrysAlis PRO 1.171.38.43d (Rigaku OD, 2015) for GuaNa_100K, GuaNa_125K, GuaNa_150K, GuaNa_175K, GuaNa_200K, GuaNa_225K, GuaNa_250K, GuaNa_275K, GuaNa_298K. Program(s) used to solve structure: SHELXT-2018/3 (Sheldrick, 2018) for 100K, 150K, 200K, 250K, 300K. For all structures, program(s) used to refine structure: SHELXL2018/3 (Sheldrick, 2018); molecular graphics: Mercury (Macrae et al., 2020), Vesta(Momma,2011).

potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate (100K)

Crystal data

C10H12K2N10O4	F(000) = 1696
Mr = 414.50	Dx = 1.784 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 36.522 (3) Å	Cell parameters from 8346 reflections
b = 3.82815 (13) Å	θ = 3.5–29.2°
c = 28.639 (2) Å	µ = 0.66 mm^−1
β = 129.573 (12)°	T = 100 K
V = 3086.5 (5) Å^3	Needle, colourless
Z = 8	0.4 × 0.1 × 0.03 mm

Data collection

Xcalibur, Ruby, Gemini ultra diffractometer	4092 independent reflections
Radiation source: fine-focus sealed X-ray tube, Enhance (Mo) X-ray Source	2972 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.061
Detector resolution: 10.3457 pixels mm^-1	θmax = 29.5°, θmin = 3.5°
ω scans	h = −49→50
Absorption correction: multi-scan CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −5→5
Tmin = 0.771, Tmax = 1.000	l = −37→39
25001 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.036	Hydrogen site location: difference Fourier map
wR(F^2) = 0.085	Only H-atom coordinates refined
S = 0.91	w = 1/[σ^2(Fo^2) + (0.0522P)^2] where P = (Fo^2 + 2Fc^2)/3
4092 reflections	(Δ/σ)max < 0.001
271 parameters	Δρmax = 0.56 e Å^−3
3 restraints	Δρmin = −0.41 e Å^−3

Special details

Geometry. 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
K1	0.49302 (2)	0.14591 (10)	0.92233 (2)	0.01423 (11)
C8A	0.33130 (6)	0.0483 (5)	0.79451 (9)	0.0202 (4)
H1	0.3112 (7)	0.117 (6)	0.8055 (10)	0.024*
C4A	0.38670 (6)	−0.1478 (5)	0.79607 (8)	0.0132 (4)
C5A	0.35054 (6)	−0.0415 (5)	0.73741 (8)	0.0132 (4)
C6A	0.35565 (6)	−0.0676 (4)	0.69255 (8)	0.0121 (4)
C2A	0.43023 (5)	−0.3090 (4)	0.77056 (8)	0.0114 (4)
N9A	0.37440 (5)	−0.0902 (4)	0.83199 (7)	0.0181 (3)
N7A	0.31513 (5)	0.0847 (4)	0.73755 (7)	0.0158 (3)
H2	0.2870 (7)	0.157 (5)	0.7067 (10)	0.019*
N1A	0.39710 (5)	−0.2147 (4)	0.71205 (6)	0.0122 (3)
N3A	0.42886 (5)	−0.2844 (4)	0.81566 (6)	0.0131 (3)
N2A	0.47176 (5)	−0.4297 (4)	0.78451 (8)	0.0141 (3)
H3	0.4918 (7)	−0.532 (6)	0.8205 (10)	0.017*
H4	0.4684 (7)	−0.540 (6)	0.7569 (10)	0.017*
O1A	0.32538 (4)	0.0345 (3)	0.63813 (5)	0.0140 (3)
O2W	0.45280 (4)	−0.3453 (4)	0.94591 (6)	0.0156 (3)
H5	0.4264 (6)	−0.294 (6)	0.9131 (8)	0.019*
H6	0.4454 (7)	−0.444 (6)	0.9646 (9)	0.019*
K2	0.26240 (2)	0.52395 (10)	0.57122 (2)	0.01365 (10)
C8B	0.11958 (6)	0.7390 (5)	0.54214 (9)	0.0139 (4)
H7	0.1217 (7)	0.639 (5)	0.5737 (9)	0.017*
C4B	0.09106 (6)	0.9982 (4)	0.46003 (8)	0.0107 (3)
C5B	0.13918 (6)	0.9361 (4)	0.49158 (8)	0.0113 (4)
C6B	0.16087 (6)	1.0483 (4)	0.46754 (8)	0.0109 (4)
C2B	0.08202 (5)	1.2711 (4)	0.38375 (8)	0.0103 (3)
N7B	0.15776 (5)	0.7691 (4)	0.54561 (7)	0.0133 (3)
N9B	0.07812 (5)	0.8705 (4)	0.49186 (7)	0.0124 (3)
N3B	0.06138 (4)	1.1680 (4)	0.40567 (6)	0.0106 (3)
N1B	0.12910 (5)	1.2117 (4)	0.41197 (7)	0.0110 (3)
H8	0.1402 (7)	1.297 (5)	0.3962 (9)	0.013*
N2B	0.05656 (5)	1.4315 (4)	0.32914 (7)	0.0133 (3)
H9	0.0316 (7)	1.533 (5)	0.3178 (9)	0.016*
H10	0.0723 (7)	1.539 (6)	0.3204 (9)	0.016*
O1B	0.20347 (4)	1.0190 (3)	0.49022 (5)	0.0135 (3)
O3W	0.22541 (4)	0.2952 (4)	0.63111 (6)	0.0210 (3)
H11	0.2051 (7)	0.486 (3)	0.6056 (9)	0.025*
H12	0.2073 (7)	0.092 (3)	0.6106 (9)	0.025*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
K1	0.01328 (18)	0.0148 (2)	0.0155 (2)	−0.00301 (14)	0.00959 (17)	−0.00209 (15)
C8A	0.0145 (9)	0.0275 (11)	0.0176 (10)	0.0041 (7)	0.0098 (8)	0.0014 (8)
C4A	0.0113 (8)	0.0131 (9)	0.0118 (9)	−0.0012 (6)	0.0058 (7)	−0.0010 (7)
C5A	0.0097 (8)	0.0140 (9)	0.0142 (9)	0.0003 (6)	0.0068 (7)	0.0001 (7)
C6A	0.0088 (8)	0.0106 (9)	0.0122 (9)	−0.0029 (6)	0.0045 (7)	−0.0018 (7)
C2A	0.0103 (8)	0.0089 (8)	0.0140 (9)	−0.0026 (6)	0.0073 (7)	−0.0013 (7)
N9A	0.0137 (7)	0.0262 (9)	0.0147 (8)	0.0046 (6)	0.0092 (7)	0.0023 (7)
N7A	0.0094 (7)	0.0216 (9)	0.0128 (8)	0.0043 (6)	0.0054 (7)	0.0022 (6)
N1A	0.0100 (6)	0.0120 (8)	0.0124 (7)	−0.0008 (5)	0.0061 (6)	0.0006 (6)
N3A	0.0095 (7)	0.0148 (8)	0.0124 (8)	0.0002 (6)	0.0058 (6)	0.0004 (6)
N2A	0.0102 (7)	0.0192 (9)	0.0107 (8)	0.0028 (6)	0.0056 (7)	0.0008 (6)
O1A	0.0098 (6)	0.0155 (7)	0.0104 (6)	0.0004 (5)	0.0035 (5)	0.0016 (5)
O2W	0.0109 (6)	0.0206 (7)	0.0137 (7)	0.0014 (5)	0.0072 (5)	0.0047 (6)
K2	0.01048 (18)	0.0132 (2)	0.0136 (2)	0.00032 (14)	0.00599 (16)	0.00102 (15)
C8B	0.0144 (8)	0.0133 (9)	0.0138 (9)	−0.0013 (7)	0.0089 (8)	0.0006 (7)
C4B	0.0104 (8)	0.0084 (8)	0.0122 (9)	−0.0023 (6)	0.0066 (7)	−0.0030 (7)
C5B	0.0101 (8)	0.0100 (9)	0.0108 (9)	−0.0003 (6)	0.0054 (7)	−0.0003 (6)
C6B	0.0106 (8)	0.0071 (8)	0.0128 (9)	−0.0012 (6)	0.0063 (7)	−0.0033 (6)
C2B	0.0086 (7)	0.0078 (8)	0.0121 (9)	−0.0007 (6)	0.0054 (7)	−0.0031 (6)
N7B	0.0121 (7)	0.0134 (8)	0.0116 (8)	0.0009 (6)	0.0063 (6)	0.0018 (6)
N9B	0.0119 (7)	0.0124 (7)	0.0125 (7)	−0.0003 (5)	0.0076 (6)	0.0007 (6)
N3B	0.0086 (6)	0.0109 (7)	0.0109 (7)	−0.0010 (5)	0.0055 (6)	−0.0015 (6)
N1B	0.0084 (6)	0.0129 (8)	0.0122 (8)	−0.0014 (5)	0.0067 (6)	−0.0001 (6)
N2B	0.0083 (7)	0.0164 (8)	0.0160 (8)	0.0021 (6)	0.0082 (7)	0.0042 (6)
O1B	0.0062 (5)	0.0166 (7)	0.0142 (6)	0.0009 (5)	0.0049 (5)	0.0010 (5)
O3W	0.0123 (6)	0.0176 (7)	0.0184 (7)	0.0023 (5)	0.0029 (6)	0.0017 (6)

Geometric parameters (Å, º)

K1—O2W	2.7230 (14)	O1A—K2^v	2.6771 (13)
K1—O2W^i	2.7698 (14)	O2W—H5	0.835 (16)
K1—N3A	2.9012 (16)	O2W—H6	0.828 (17)
K1—N3B^ii	2.9130 (14)	K2—O1B	2.6914 (13)
K1—N9B^ii	3.0276 (16)	K2—O1B^v	2.7182 (13)
K1—O2W^iii	3.0372 (15)	K2—O1B^vi	2.7336 (14)
K1—N9B^iv	3.1060 (15)	K2—O3W	2.9130 (15)
K1—N3A^i	3.2339 (15)	K2—C6B^v	3.4429 (17)
K1—C4B^ii	3.3042 (18)	K2—K2^v	3.8282 (1)
K1—C4A	3.3952 (18)	K2—K2^i	3.8282 (1)
K1—N9A	3.4640 (16)	K2—K2^vi	3.9687 (8)
K1—K1^v	3.8282 (1)	K2—K2^vii	4.1418 (9)
K1—H5	2.83 (2)	K2—H11	2.83 (2)
C8A—N9A	1.326 (2)	C8B—N7B	1.338 (2)
C8A—N7A	1.342 (3)	C8B—N9B	1.357 (2)
C8A—H1	1.00 (2)	C8B—H7	0.94 (2)
C4A—N3A	1.363 (2)	C4B—N9B	1.358 (2)
C4A—N9A	1.378 (2)	C4B—N3B	1.368 (2)
C4A—C5A	1.380 (3)	C4B—C5B	1.392 (2)
C5A—N7A	1.383 (2)	C5B—N7B	1.388 (2)
C5A—C6A	1.415 (3)	C5B—C6B	1.407 (3)
C6A—O1A	1.268 (2)	C6B—O1B	1.252 (2)
C6A—N1A	1.358 (2)	C6B—N1B	1.385 (2)
C6A—K2^v	3.3225 (18)	C2B—N3B	1.312 (2)
C2A—N3A	1.327 (2)	C2B—N2B	1.354 (2)
C2A—N1A	1.349 (2)	C2B—N1B	1.375 (2)
C2A—N2A	1.379 (2)	N1B—H8	0.84 (2)
N7A—H2	0.87 (2)	N2B—H9	0.84 (2)
N2A—H3	0.89 (2)	N2B—H10	0.86 (2)
N2A—H4	0.83 (2)	O3W—H11	0.963 (13)
O1A—K2	2.6188 (13)	O3W—H12	0.947 (13)
O2W—K1—O2W^i	88.36 (4)	K1^iii—O2W—H6	62.3 (15)
O2W—K1—N3A	70.58 (4)	H5—O2W—H6	102 (2)
O2W^i—K1—N3A	117.26 (4)	O1A—K2—O1A^i	92.57 (4)
O2W—K1—N3B^ii	149.72 (4)	O1A—K2—O1B	169.06 (4)
O2W^i—K1—N3B^ii	120.73 (4)	O1A^i—K2—O1B	87.34 (4)
N3A—K1—N3B^ii	99.67 (4)	O1A—K2—O1B^v	87.96 (4)
O2W—K1—N9B^ii	138.51 (4)	O1A^i—K2—O1B^v	169.16 (4)
O2W^i—K1—N9B^ii	83.76 (4)	O1B—K2—O1B^v	90.09 (4)
N3A—K1—N9B^ii	147.34 (4)	O1A—K2—O1B^vi	83.09 (4)
N3B^ii—K1—N9B^ii	47.97 (4)	O1A^i—K2—O1B^vi	88.19 (4)
O2W—K1—O2W^iii	83.85 (4)	O1B—K2—O1B^vi	85.97 (4)
O2W^i—K1—O2W^iii	63.08 (4)	O1B^v—K2—O1B^vi	81.12 (4)
N3A—K1—O2W^iii	154.28 (4)	O1A—K2—O3W	82.81 (4)
N3B^ii—K1—O2W^iii	101.19 (4)	O1A^i—K2—O3W	107.90 (4)
N9B^ii—K1—O2W^iii	56.34 (4)	O1B—K2—O3W	107.64 (4)
O2W—K1—N9B^iv	83.05 (4)	O1B^v—K2—O3W	82.92 (4)
O2W^i—K1—N9B^iv	139.53 (4)	O1B^vi—K2—O3W	159.01 (4)
N3A—K1—N9B^iv	96.94 (4)	O1A—K2—C6A^i	74.58 (4)
N3B^ii—K1—N9B^iv	69.44 (4)	O1A^i—K2—C6A^i	21.09 (4)
N9B^ii—K1—N9B^iv	77.22 (3)	O1B—K2—C6A^i	107.11 (4)
O2W^iii—K1—N9B^iv	76.68 (4)	O1B^v—K2—C6A^i	162.54 (4)
O2W—K1—N3A^i	121.28 (4)	O1B^vi—K2—C6A^i	96.75 (4)
O2W^i—K1—N3A^i	65.07 (4)	O3W—K2—C6A^i	94.40 (4)
N3A—K1—N3A^i	77.00 (4)	O1A—K2—C6B^v	102.36 (4)
N3B^ii—K1—N3A^i	82.02 (4)	O1A^i—K2—C6B^v	164.94 (4)
N9B^ii—K1—N3A^i	91.80 (4)	O1B—K2—C6B^v	78.38 (4)
O2W^iii—K1—N3A^i	120.71 (4)	O1B^v—K2—C6B^v	19.21 (4)
N9B^iv—K1—N3A^i	149.52 (4)	O1B^vi—K2—C6B^v	95.47 (4)
O2W—K1—C4B^ii	147.92 (4)	O3W—K2—C6B^v	72.55 (4)
O2W^i—K1—C4B^ii	105.25 (4)	C6A^i—K2—C6B^v	166.93 (5)
N3A—K1—C4B^ii	123.94 (5)	O1A—K2—K2^v	44.32 (3)
N3B^ii—K1—C4B^ii	24.39 (4)	O1A^i—K2—K2^v	136.89 (3)
N9B^ii—K1—C4B^ii	24.26 (4)	O1B—K2—K2^v	134.76 (3)
O2W^iii—K1—C4B^ii	77.16 (4)	O1B^v—K2—K2^v	44.67 (3)
N9B^iv—K1—C4B^ii	67.64 (4)	O1B^vi—K2—K2^v	86.55 (3)
N3A^i—K1—C4B^ii	90.74 (4)	O3W—K2—K2^v	72.51 (3)
O2W—K1—C4A	66.66 (4)	C6A^i—K2—K2^v	118.07 (3)
O2W^i—K1—C4A	93.91 (4)	C6B^v—K2—K2^v	58.07 (3)
N3A—K1—C4A	23.36 (4)	O1A—K2—K2^i	135.68 (3)
N3B^ii—K1—C4A	115.13 (4)	O1A^i—K2—K2^i	43.11 (3)
N9B^ii—K1—C4A	154.34 (4)	O1B—K2—K2^i	45.24 (3)
O2W^iii—K1—C4A	143.55 (4)	O1B^v—K2—K2^i	135.33 (3)
N9B^iv—K1—C4A	118.06 (5)	O1B^vi—K2—K2^i	93.45 (3)
N3A^i—K1—C4A	64.43 (4)	O3W—K2—K2^i	107.50 (3)
C4B^ii—K1—C4A	138.64 (5)	C6A^i—K2—K2^i	61.93 (3)
O2W—K1—N9A	52.37 (4)	C6B^v—K2—K2^i	121.93 (3)
O2W^i—K1—N9A	76.13 (4)	K2^v—K2—K2^i	180.0
N3A—K1—N9A	43.82 (4)	O1A—K2—K2^vi	125.66 (3)
N3B^ii—K1—N9A	137.40 (4)	O1A^i—K2—K2^vi	86.95 (3)
N9B^ii—K1—N9A	157.25 (4)	O1B—K2—K2^vi	43.40 (3)
O2W^iii—K1—N9A	120.56 (4)	O1B^v—K2—K2^vi	83.96 (3)
N9B^iv—K1—N9A	125.26 (4)	O1B^vi—K2—K2^vi	42.57 (3)
N3A^i—K1—N9A	70.22 (4)	O3W—K2—K2^vi	148.06 (3)
C4B^ii—K1—N9A	158.60 (4)	C6A^i—K2—K2^vi	106.28 (4)
C4A—K1—N9A	23.15 (4)	C6B^v—K2—K2^vi	85.93 (3)
O2W—K1—K1^v	46.32 (3)	K2^v—K2—K2^vi	115.853 (12)
O2W^i—K1—K1^v	134.68 (3)	K2^i—K2—K2^vi	64.145 (12)
N3A—K1—K1^v	55.40 (3)	O1A—K2—K2^vii	84.11 (3)
N3B^ii—K1—K1^v	104.16 (3)	O1A^i—K2—K2^vii	128.59 (3)
N9B^ii—K1—K1^v	127.70 (3)	O1B—K2—K2^vii	87.40 (3)
O2W^iii—K1—K1^v	104.56 (3)	O1B^v—K2—K2^vii	40.70 (3)
N9B^iv—K1—K1^v	50.47 (3)	O1B^vi—K2—K2^vii	40.42 (3)
N3A^i—K1—K1^v	132.40 (3)	O3W—K2—K2^vii	122.36 (3)
C4B^ii—K1—K1^v	114.35 (3)	C6A^i—K2—K2^vii	134.72 (3)
C4A—K1—K1^v	70.66 (3)	C6B^v—K2—K2^vii	56.16 (3)
N9A—K1—K1^v	74.88 (3)	K2^v—K2—K2^vii	59.573 (11)
O2W—K1—H5	17.2 (3)	K2^i—K2—K2^vii	120.424 (11)
O2W^i—K1—H5	83.3 (4)	K2^vi—K2—K2^vii	56.280 (12)
N3A—K1—H5	59.6 (4)	O1A—K2—H11	102.0 (3)
N3B^ii—K1—H5	155.0 (5)	O1A^i—K2—H11	106.1 (4)
N9B^ii—K1—H5	152.5 (4)	O1B—K2—H11	88.5 (3)
O2W^iii—K1—H5	96.1 (4)	O1B^v—K2—H11	84.3 (4)
N9B^iv—K1—H5	97.5 (4)	O1B^vi—K2—H11	164.4 (4)
N3A^i—K1—H5	104.5 (4)	O3W—K2—H11	19.2 (3)
C4B^ii—K1—H5	164.6 (4)	C6A^i—K2—H11	98.8 (4)
C4A—K1—H5	51.1 (4)	C6B^v—K2—H11	69.1 (4)
N9A—K1—H5	35.2 (4)	K2^v—K2—H11	87.1 (3)
K1^v—K1—H5	53.5 (4)	K2^i—K2—H11	92.9 (3)
N9A—C8A—N7A	113.67 (18)	K2^vi—K2—H11	130.2 (3)
N9A—C8A—H1	125.5 (12)	K2^vii—K2—H11	124.8 (4)
N7A—C8A—H1	120.8 (12)	N7B—C8B—N9B	116.90 (17)
N3A—C4A—N9A	125.06 (16)	N7B—C8B—H7	121.4 (12)
N3A—C4A—C5A	124.62 (17)	N9B—C8B—H7	121.7 (12)
N9A—C4A—C5A	110.31 (15)	N9B—C4B—N3B	124.95 (15)
N3A—C4A—K1	57.53 (9)	N9B—C4B—C5B	109.77 (15)
N9A—C4A—K1	81.23 (10)	N3B—C4B—C5B	125.27 (16)
C5A—C4A—K1	139.19 (13)	N9B—C4B—K1^viii	66.38 (9)
C4A—C5A—N7A	105.72 (16)	N3B—C4B—K1^viii	61.57 (9)
C4A—C5A—C6A	120.46 (15)	C5B—C4B—K1^viii	159.99 (12)
N7A—C5A—C6A	133.80 (16)	N7B—C5B—C4B	108.71 (15)
O1A—C6A—N1A	120.25 (17)	N7B—C5B—C6B	131.18 (15)
O1A—C6A—C5A	125.33 (15)	C4B—C5B—C6B	120.10 (16)
N1A—C6A—C5A	114.42 (15)	O1B—C6B—N1B	119.42 (16)
O1A—C6A—K2^v	49.43 (8)	O1B—C6B—C5B	128.28 (16)
N1A—C6A—K2^v	111.51 (11)	N1B—C6B—C5B	112.29 (14)
C5A—C6A—K2^v	110.04 (10)	O1B—C6B—K2^i	45.59 (8)
N3A—C2A—N1A	129.04 (16)	N1B—C6B—K2^i	113.94 (11)
N3A—C2A—N2A	117.27 (15)	C5B—C6B—K2^i	111.84 (11)
N1A—C2A—N2A	113.60 (16)	N3B—C2B—N2B	120.51 (14)
C8A—N9A—C4A	104.08 (15)	N3B—C2B—N1B	123.62 (16)
C8A—N9A—K1	140.82 (13)	N2B—C2B—N1B	115.80 (16)
C4A—N9A—K1	75.62 (9)	C8B—N7B—C5B	102.17 (14)
C8A—N7A—C5A	106.22 (15)	C8B—N9B—C4B	102.45 (14)
C8A—N7A—H2	126.0 (14)	C8B—N9B—K1^viii	155.32 (12)
C5A—N7A—H2	127.6 (14)	C4B—N9B—K1^viii	89.36 (10)
C2A—N1A—C6A	120.32 (16)	C8B—N9B—K1^ix	115.38 (11)
C2A—N3A—C4A	111.08 (14)	C4B—N9B—K1^ix	115.65 (10)
C2A—N3A—K1	123.98 (11)	K1^viii—N9B—K1^ix	77.22 (3)
C4A—N3A—K1	99.11 (11)	C2B—N3B—C4B	114.02 (13)
C2A—N3A—K1^v	114.69 (11)	C2B—N3B—K1^viii	144.94 (11)
C4A—N3A—K1^v	126.59 (11)	C4B—N3B—K1^viii	94.03 (10)
K1—N3A—K1^v	77.00 (4)	C2B—N1B—C6B	124.67 (16)
C2A—N2A—H3	115.0 (14)	C2B—N1B—H8	118.0 (13)
C2A—N2A—H4	115.2 (14)	C6B—N1B—H8	117.1 (13)
H3—N2A—H4	113 (2)	C2B—N2B—H9	115.5 (15)
C6A—O1A—K2	142.31 (11)	C2B—N2B—H10	117.2 (13)
C6A—O1A—K2^v	109.47 (10)	H9—N2B—H10	115 (2)
K2—O1A—K2^v	92.57 (4)	C6B—O1B—K2	123.87 (11)
K1—O2W—K1^v	88.36 (4)	C6B—O1B—K2^i	115.20 (11)
K1—O2W—K1^iii	96.15 (4)	K2—O1B—K2^i	90.09 (4)
K1^v—O2W—K1^iii	116.92 (4)	C6B—O1B—K2^vi	126.65 (11)
K1—O2W—H5	88.8 (15)	K2—O1B—K2^vi	94.03 (4)
K1^v—O2W—H5	107.6 (15)	K2^i—O1B—K2^vi	98.87 (4)
K1^iii—O2W—H5	135.3 (15)	K2—O3W—H11	75.3 (14)
K1—O2W—H6	157.7 (16)	K2—O3W—H12	106.5 (14)
K1^v—O2W—H6	106.1 (16)	H11—O3W—H12	104.9 (14)
N3A—C4A—C5A—N7A	−178.92 (17)	N3B—C4B—C5B—N7B	177.88 (16)
N9A—C4A—C5A—N7A	0.0 (2)	K1^viii—C4B—C5B—N7B	74.1 (4)
K1—C4A—C5A—N7A	−100.37 (19)	N9B—C4B—C5B—C6B	−179.50 (16)
N3A—C4A—C5A—C6A	−0.4 (3)	N3B—C4B—C5B—C6B	−0.6 (3)
N9A—C4A—C5A—C6A	178.47 (16)	K1^viii—C4B—C5B—C6B	−104.4 (4)
K1—C4A—C5A—C6A	78.1 (2)	N7B—C5B—C6B—O1B	0.6 (3)
C4A—C5A—C6A—O1A	−177.22 (17)	C4B—C5B—C6B—O1B	178.72 (17)
N7A—C5A—C6A—O1A	0.8 (3)	N7B—C5B—C6B—N1B	−178.83 (17)
C4A—C5A—C6A—N1A	2.5 (2)	C4B—C5B—C6B—N1B	−0.7 (2)
N7A—C5A—C6A—N1A	−179.55 (19)	N7B—C5B—C6B—K2^i	−49.3 (2)
C4A—C5A—C6A—K2^v	128.93 (15)	C4B—C5B—C6B—K2^i	128.82 (14)
N7A—C5A—C6A—K2^v	−53.1 (2)	N9B—C8B—N7B—C5B	−0.4 (2)
N7A—C8A—N9A—C4A	−0.2 (2)	C4B—C5B—N7B—C8B	0.84 (19)
N7A—C8A—N9A—K1	84.3 (2)	C6B—C5B—N7B—C8B	179.10 (19)
N3A—C4A—N9A—C8A	179.01 (18)	N7B—C8B—N9B—C4B	−0.2 (2)
C5A—C4A—N9A—C8A	0.1 (2)	N7B—C8B—N9B—K1^viii	−117.1 (3)
K1—C4A—N9A—C8A	139.53 (14)	N7B—C8B—N9B—K1^ix	126.39 (14)
N3A—C4A—N9A—K1	39.48 (16)	N3B—C4B—N9B—C8B	−178.19 (17)
C5A—C4A—N9A—K1	−139.42 (15)	C5B—C4B—N9B—C8B	0.70 (19)
N9A—C8A—N7A—C5A	0.2 (2)	K1^viii—C4B—N9B—C8B	−158.15 (13)
C4A—C5A—N7A—C8A	−0.1 (2)	N3B—C4B—N9B—K1^viii	−20.05 (17)
C6A—C5A—N7A—C8A	−178.3 (2)	C5B—C4B—N9B—K1^viii	158.85 (13)
N3A—C2A—N1A—C6A	1.0 (3)	N3B—C4B—N9B—K1^ix	55.4 (2)
N2A—C2A—N1A—C6A	−175.34 (15)	C5B—C4B—N9B—K1^ix	−125.67 (12)
O1A—C6A—N1A—C2A	177.00 (16)	K1^viii—C4B—N9B—K1^ix	75.48 (7)
C5A—C6A—N1A—C2A	−2.7 (2)	N2B—C2B—N3B—C4B	177.57 (16)
K2^v—C6A—N1A—C2A	−128.41 (14)	N1B—C2B—N3B—C4B	0.8 (2)
N1A—C2A—N3A—C4A	1.1 (3)	N2B—C2B—N3B—K1^viii	−42.2 (3)
N2A—C2A—N3A—C4A	177.34 (15)	N1B—C2B—N3B—K1^viii	141.09 (15)
N1A—C2A—N3A—K1	−116.54 (17)	N9B—C4B—N3B—C2B	179.32 (16)
N2A—C2A—N3A—K1	59.7 (2)	C5B—C4B—N3B—C2B	0.6 (2)
N1A—C2A—N3A—K1^v	152.81 (15)	K1^viii—C4B—N3B—C2B	158.40 (16)
N2A—C2A—N3A—K1^v	−30.98 (18)	N9B—C4B—N3B—K1^viii	20.92 (18)
N9A—C4A—N3A—C2A	179.91 (17)	C5B—C4B—N3B—K1^viii	−157.80 (16)
C5A—C4A—N3A—C2A	−1.3 (3)	N3B—C2B—N1B—C6B	−2.4 (3)
K1—C4A—N3A—C2A	−131.95 (15)	N2B—C2B—N1B—C6B	−179.26 (16)
N9A—C4A—N3A—K1	−48.14 (19)	O1B—C6B—N1B—C2B	−177.35 (16)
C5A—C4A—N3A—K1	130.61 (17)	C5B—C6B—N1B—C2B	2.2 (2)
N9A—C4A—N3A—K1^v	32.4 (2)	K2^i—C6B—N1B—C2B	−126.30 (14)
C5A—C4A—N3A—K1^v	−148.87 (15)	N1B—C6B—O1B—K2	−155.75 (12)
K1—C4A—N3A—K1^v	80.52 (10)	C5B—C6B—O1B—K2	24.8 (2)
N1A—C6A—O1A—K2	−144.22 (14)	K2^i—C6B—O1B—K2	108.53 (13)
C5A—C6A—O1A—K2	35.5 (3)	N1B—C6B—O1B—K2^i	95.72 (16)
K2^v—C6A—O1A—K2	122.38 (19)	C5B—C6B—O1B—K2^i	−83.7 (2)
N1A—C6A—O1A—K2^v	93.40 (16)	N1B—C6B—O1B—K2^vi	−28.5 (2)
C5A—C6A—O1A—K2^v	−86.91 (18)	C5B—C6B—O1B—K2^vi	152.05 (14)
N9B—C4B—C5B—N7B	−1.0 (2)	K2^i—C6B—O1B—K2^vi	−124.24 (15)

Symmetry codes: (i) x, y+1, z; (ii) x+1/2, −y+3/2, z+1/2; (iii) −x+1, −y, −z+2; (iv) x+1/2, −y+1/2, z+1/2; (v) x, y−1, z; (vi) −x+1/2, −y+3/2, −z+1; (vii) −x+1/2, −y+1/2, −z+1; (viii) x−1/2, −y+3/2, z−1/2; (ix) x−1/2, −y+1/2, z−1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N9A	0.84 (2)	2.00 (2)	2.810 (2)	164 (2)
N7A—H2···O3W	0.87 (2)	1.96 (2)	2.820 (2)	173 (2)
O3W—H11···N7B	0.96 (1)	1.83 (2)	2.7718 (19)	167 (2)
N2A—H3···N3B^iv	0.89 (2)	2.19 (2)	3.019 (2)	155.5 (19)
N1B—H8···O1A^vi	0.84 (2)	2.13 (2)	2.967 (2)	173.1 (19)
O3W—H12···N7B^v	0.95 (1)	1.99 (2)	2.907 (2)	162 (2)

Symmetry codes: (iv) x+1/2, −y+1/2, z+1/2; (v) x, y−1, z; (vi) −x+1/2, −y+3/2, −z+1.

potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate (150K)

Crystal data

C10H12K2N10O4	F(000) = 1696
Mr = 414.50	Dx = 1.777 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 36.534 (3) Å	Cell parameters from 7917 reflections
b = 3.84179 (16) Å	θ = 2.8–29.1°
c = 28.656 (2) Å	µ = 0.66 mm^−1
β = 129.598 (12)°	T = 150 K
V = 3099.1 (5) Å^3	Needle, colourless
Z = 8	0.4 × 0.1 × 0.03 mm

Data collection

Xcalibur, Ruby, Gemini ultra diffractometer	4123 independent reflections
Radiation source: fine-focus sealed X-ray tube, Enhance (Mo) X-ray Source	2877 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.067
Detector resolution: 10.357 pixels mm^-1	θmax = 29.6°, θmin = 2.2°
ω scans	h = −49→50
Absorption correction: multi-scan CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −5→5
Tmin = 0.743, Tmax = 1.000	l = −37→39
26051 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.037	Hydrogen site location: difference Fourier map
wR(F^2) = 0.089	Only H-atom coordinates refined
S = 0.91	w = 1/[σ^2(Fo^2) + (0.0522P)^2] where P = (Fo^2 + 2Fc^2)/3
4123 reflections	(Δ/σ)max = 0.003
271 parameters	Δρmax = 0.44 e Å^−3
3 restraints	Δρmin = −0.39 e Å^−3

Special details

Geometry. 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
K1	0.49295 (2)	0.14592 (12)	0.92220 (2)	0.01886 (11)
C8A	0.33139 (7)	0.0481 (6)	0.79432 (9)	0.0262 (5)
H1	0.3110 (8)	0.116 (6)	0.8052 (10)	0.031*
C4A	0.38668 (6)	−0.1471 (5)	0.79592 (8)	0.0164 (4)
C5A	0.35046 (6)	−0.0417 (5)	0.73728 (8)	0.0159 (4)
C6A	0.35567 (6)	−0.0672 (5)	0.69258 (8)	0.0142 (4)
C2A	0.43020 (6)	−0.3079 (5)	0.77046 (8)	0.0138 (4)
N9A	0.37438 (5)	−0.0899 (5)	0.83175 (7)	0.0229 (4)
N7A	0.31520 (6)	0.0845 (5)	0.73740 (7)	0.0207 (4)
H2	0.2881 (8)	0.157 (6)	0.7073 (10)	0.025*
N1A	0.39706 (5)	−0.2135 (4)	0.71198 (7)	0.0147 (3)
N3A	0.42877 (5)	−0.2836 (4)	0.81550 (7)	0.0159 (3)
N2A	0.47169 (5)	−0.4278 (4)	0.78441 (8)	0.0166 (3)
H3	0.4911 (7)	−0.532 (6)	0.8207 (10)	0.020*
H4	0.4678 (7)	−0.534 (6)	0.7562 (10)	0.020*
O1A	0.32526 (4)	0.0348 (4)	0.63802 (6)	0.0176 (3)
O2W	0.45272 (5)	−0.3456 (4)	0.94584 (6)	0.0198 (3)
H5	0.4272 (6)	−0.298 (6)	0.9135 (8)	0.024*
H6	0.4450 (8)	−0.438 (6)	0.9634 (10)	0.024*
K2	0.26242 (2)	0.52427 (11)	0.57126 (2)	0.01757 (11)
C8B	0.11968 (6)	0.7399 (5)	0.54217 (9)	0.0176 (4)
H7	0.1215 (7)	0.640 (6)	0.5722 (10)	0.021*
C4B	0.09110 (6)	0.9993 (5)	0.46013 (8)	0.0133 (4)
C5B	0.13923 (6)	0.9356 (5)	0.49170 (8)	0.0136 (4)
C6B	0.16094 (6)	1.0478 (5)	0.46776 (8)	0.0139 (4)
C2B	0.08208 (6)	1.2710 (5)	0.38386 (8)	0.0127 (4)
N7B	0.15777 (5)	0.7697 (4)	0.54556 (7)	0.0166 (3)
N9B	0.07821 (5)	0.8710 (4)	0.49188 (7)	0.0152 (3)
N3B	0.06140 (5)	1.1683 (4)	0.40573 (6)	0.0128 (3)
N1B	0.12920 (5)	1.2123 (4)	0.41217 (7)	0.0131 (3)
H8	0.1399 (7)	1.294 (6)	0.3954 (9)	0.016*
N2B	0.05681 (5)	1.4312 (5)	0.32953 (7)	0.0156 (3)
H9	0.0320 (8)	1.523 (6)	0.3173 (10)	0.019*
H10	0.0724 (7)	1.540 (6)	0.3196 (9)	0.019*
O1B	0.20352 (4)	1.0188 (4)	0.49036 (6)	0.0172 (3)
O3W	0.22530 (5)	0.2963 (4)	0.63128 (6)	0.0281 (4)
H11	0.2058 (8)	0.485 (4)	0.6079 (10)	0.034*
H12	0.2097 (8)	0.092 (3)	0.6118 (10)	0.034*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
K1	0.0181 (2)	0.0215 (2)	0.0189 (2)	−0.00423 (16)	0.01271 (18)	−0.00296 (17)
C8A	0.0193 (10)	0.0404 (14)	0.0199 (11)	0.0075 (9)	0.0129 (9)	0.0034 (9)
C4A	0.0133 (8)	0.0206 (10)	0.0127 (9)	−0.0010 (7)	0.0071 (7)	−0.0006 (8)
C5A	0.0108 (8)	0.0203 (10)	0.0143 (9)	0.0000 (7)	0.0069 (8)	0.0000 (7)
C6A	0.0106 (8)	0.0136 (10)	0.0131 (9)	−0.0028 (6)	0.0051 (8)	−0.0003 (7)
C2A	0.0110 (8)	0.0136 (10)	0.0138 (9)	−0.0023 (7)	0.0065 (7)	−0.0009 (7)
N9A	0.0172 (8)	0.0368 (11)	0.0158 (8)	0.0066 (7)	0.0109 (7)	0.0031 (7)
N7A	0.0126 (8)	0.0307 (11)	0.0146 (8)	0.0065 (7)	0.0066 (7)	0.0042 (7)
N1A	0.0117 (7)	0.0191 (9)	0.0119 (7)	−0.0009 (6)	0.0068 (6)	0.0005 (6)
N3A	0.0110 (7)	0.0219 (9)	0.0116 (8)	0.0009 (6)	0.0056 (6)	0.0006 (6)
N2A	0.0120 (7)	0.0244 (10)	0.0109 (8)	0.0039 (6)	0.0062 (7)	0.0015 (7)
O1A	0.0130 (6)	0.0211 (8)	0.0122 (7)	0.0007 (5)	0.0050 (5)	0.0024 (5)
O2W	0.0136 (6)	0.0295 (8)	0.0148 (7)	0.0004 (6)	0.0084 (6)	0.0053 (6)
K2	0.01360 (19)	0.0189 (2)	0.0159 (2)	0.00080 (15)	0.00738 (17)	0.00181 (16)
C8B	0.0180 (9)	0.0198 (11)	0.0157 (10)	−0.0011 (7)	0.0111 (8)	0.0015 (8)
C4B	0.0120 (8)	0.0151 (9)	0.0114 (9)	−0.0019 (7)	0.0068 (7)	−0.0037 (7)
C5B	0.0106 (8)	0.0155 (10)	0.0110 (9)	0.0005 (7)	0.0052 (7)	−0.0004 (7)
C6B	0.0114 (8)	0.0146 (10)	0.0128 (9)	−0.0016 (7)	0.0064 (8)	−0.0037 (7)
C2B	0.0105 (8)	0.0143 (9)	0.0117 (9)	−0.0015 (7)	0.0063 (7)	−0.0046 (7)
N7B	0.0143 (7)	0.0194 (9)	0.0123 (8)	0.0002 (6)	0.0067 (6)	0.0013 (6)
N9B	0.0153 (7)	0.0169 (9)	0.0149 (8)	−0.0012 (6)	0.0102 (7)	0.0008 (6)
N3B	0.0100 (7)	0.0162 (8)	0.0109 (7)	−0.0013 (6)	0.0060 (6)	−0.0020 (6)
N1B	0.0103 (7)	0.0178 (9)	0.0126 (8)	−0.0009 (6)	0.0079 (6)	0.0006 (6)
N2B	0.0097 (7)	0.0226 (10)	0.0152 (8)	0.0030 (6)	0.0083 (7)	0.0055 (6)
O1B	0.0081 (6)	0.0245 (8)	0.0153 (7)	0.0024 (5)	0.0058 (5)	0.0023 (5)
O3W	0.0168 (7)	0.0245 (9)	0.0232 (8)	0.0035 (6)	0.0035 (6)	0.0021 (6)

Geometric parameters (Å, º)

K1—O2W	2.7302 (15)	O1A—K2^v	2.6792 (14)
K1—O2W^i	2.7758 (16)	O2W—H5	0.812 (17)
K1—N3A	2.9036 (17)	O2W—H6	0.799 (18)
K1—N3B^ii	2.9140 (15)	K2—O1B	2.6936 (14)
K1—N9B^ii	3.0341 (17)	K2—O1B^v	2.7234 (14)
K1—O2W^iii	3.0428 (15)	K2—O1B^vi	2.7378 (14)
K1—N9B^iv	3.1152 (16)	K2—O3W	2.9218 (17)
K1—N3A^i	3.2421 (16)	K2—C6B^v	3.4462 (18)
K1—C4B^ii	3.3061 (18)	K2—K2^v	3.8418 (1)
K1—C4A	3.395 (2)	K2—K2^i	3.8418 (2)
K1—N9A	3.4627 (18)	K2—K2^vi	3.9732 (9)
K1—K1^v	3.8418 (2)	K2—K2^vii	4.1496 (9)
K1—H5	2.82 (2)	K2—H11	2.86 (2)
C8A—N9A	1.323 (3)	C8B—N7B	1.336 (2)
C8A—N7A	1.342 (3)	C8B—N9B	1.357 (2)
C8A—H1	1.01 (2)	C8B—H7	0.91 (2)
C4A—N3A	1.362 (2)	C4B—N9B	1.356 (2)
C4A—N9A	1.376 (2)	C4B—N3B	1.368 (2)
C4A—C5A	1.380 (3)	C4B—C5B	1.394 (2)
C5A—N7A	1.379 (2)	C5B—N7B	1.384 (2)
C5A—C6A	1.413 (3)	C5B—C6B	1.407 (3)
C6A—O1A	1.272 (2)	C6B—O1B	1.252 (2)
C6A—N1A	1.357 (2)	C6B—N1B	1.388 (2)
C6A—K2^v	3.3251 (19)	C2B—N3B	1.313 (2)
C2A—N3A	1.328 (2)	C2B—N2B	1.350 (2)
C2A—N1A	1.349 (2)	C2B—N1B	1.376 (2)
C2A—N2A	1.378 (2)	N1B—H8	0.85 (2)
N7A—H2	0.84 (2)	N2B—H9	0.82 (2)
N2A—H3	0.90 (2)	N2B—H10	0.89 (2)
N2A—H4	0.83 (2)	O3W—H11	0.935 (13)
O1A—K2	2.6205 (13)	O3W—H12	0.922 (13)
O2W—K1—O2W^i	88.49 (4)	K1^iii—O2W—H6	62.7 (17)
O2W—K1—N3A	70.56 (5)	H5—O2W—H6	102 (2)
O2W^i—K1—N3A	117.33 (4)	O1A—K2—O1A^i	92.92 (4)
O2W—K1—N3B^ii	149.65 (5)	O1A—K2—O1B	169.11 (4)
O2W^i—K1—N3B^ii	120.65 (5)	O1A^i—K2—O1B	87.08 (4)
N3A—K1—N3B^ii	99.73 (5)	O1A—K2—O1B^v	87.65 (4)
O2W—K1—N9B^ii	138.51 (4)	O1A^i—K2—O1B^v	169.22 (4)
O2W^i—K1—N9B^ii	83.69 (4)	O1B—K2—O1B^v	90.34 (4)
N3A—K1—N9B^ii	147.34 (5)	O1A—K2—O1B^vi	83.15 (4)
N3B^ii—K1—N9B^ii	47.90 (4)	O1A^i—K2—O1B^vi	88.28 (4)
O2W—K1—O2W^iii	83.91 (4)	O1B—K2—O1B^vi	85.97 (4)
O2W^i—K1—O2W^iii	63.05 (5)	O1B^v—K2—O1B^vi	81.10 (4)
N3A—K1—O2W^iii	154.32 (5)	O1A—K2—O3W	82.79 (4)
N3B^ii—K1—O2W^iii	101.07 (4)	O1A^i—K2—O3W	107.88 (4)
N9B^ii—K1—O2W^iii	56.29 (4)	O1B—K2—O3W	107.58 (4)
O2W—K1—N9B^iv	82.91 (4)	O1B^v—K2—O3W	82.87 (4)
O2W^i—K1—N9B^iv	139.54 (4)	O1B^vi—K2—O3W	159.05 (5)
N3A—K1—N9B^iv	96.84 (5)	O1A—K2—C6A^i	74.84 (5)
N3B^ii—K1—N9B^iv	69.46 (4)	O1A^i—K2—C6A^i	21.16 (4)
N9B^ii—K1—N9B^iv	77.32 (4)	O1B—K2—C6A^i	106.92 (5)
O2W^iii—K1—N9B^iv	76.72 (4)	O1B^v—K2—C6A^i	162.48 (4)
O2W—K1—N3A^i	121.43 (4)	O1B^vi—K2—C6A^i	96.83 (4)
O2W^i—K1—N3A^i	64.99 (4)	O3W—K2—C6A^i	94.39 (4)
N3A—K1—N3A^i	77.16 (4)	O1A—K2—C6B^v	102.03 (5)
N3B^ii—K1—N3A^i	82.02 (4)	O1A^i—K2—C6B^v	164.91 (4)
N9B^ii—K1—N3A^i	91.67 (4)	O1B—K2—C6B^v	78.63 (5)
O2W^iii—K1—N3A^i	120.56 (4)	O1B^v—K2—C6B^v	19.21 (4)
N9B^iv—K1—N3A^i	149.54 (4)	O1B^vi—K2—C6B^v	95.44 (4)
O2W—K1—C4B^ii	147.80 (4)	O3W—K2—C6B^v	72.48 (4)
O2W^i—K1—C4B^ii	105.18 (5)	C6A^i—K2—C6B^v	166.85 (5)
N3A—K1—C4B^ii	123.99 (5)	O1A—K2—K2^v	44.15 (3)
N3B^ii—K1—C4B^ii	24.38 (4)	O1A^i—K2—K2^v	137.06 (3)
N9B^ii—K1—C4B^ii	24.22 (4)	O1B—K2—K2^v	134.86 (3)
O2W^iii—K1—C4B^ii	77.04 (4)	O1B^v—K2—K2^v	44.52 (3)
N9B^iv—K1—C4B^ii	67.67 (4)	O1B^vi—K2—K2^v	86.53 (3)
N3A^i—K1—C4B^ii	90.70 (5)	O3W—K2—K2^v	72.56 (3)
O2W—K1—C4A	66.70 (4)	C6A^i—K2—K2^v	118.16 (3)
O2W^i—K1—C4A	94.00 (5)	C6B^v—K2—K2^v	57.92 (3)
N3A—K1—C4A	23.34 (4)	O1A—K2—K2^i	135.85 (3)
N3B^ii—K1—C4A	115.15 (4)	O1A^i—K2—K2^i	42.94 (3)
N9B^ii—K1—C4A	154.31 (5)	O1B—K2—K2^i	45.14 (3)
O2W^iii—K1—C4A	143.63 (4)	O1B^v—K2—K2^i	135.48 (3)
N9B^iv—K1—C4A	117.96 (5)	O1B^vi—K2—K2^i	93.46 (3)
N3A^i—K1—C4A	64.57 (5)	O3W—K2—K2^i	107.44 (3)
C4B^ii—K1—C4A	138.67 (5)	C6A^i—K2—K2^i	61.84 (3)
O2W—K1—N9A	52.43 (4)	C6B^v—K2—K2^i	122.08 (3)
O2W^i—K1—N9A	76.26 (4)	K2^v—K2—K2^i	180.0
N3A—K1—N9A	43.76 (4)	O1A—K2—K2^vi	125.70 (4)
N3B^ii—K1—N9A	137.41 (4)	O1A^i—K2—K2^vi	86.84 (3)
N9B^ii—K1—N9A	157.28 (5)	O1B—K2—K2^vi	43.42 (3)
O2W^iii—K1—N9A	120.67 (4)	O1B^v—K2—K2^vi	84.11 (3)
N9B^iv—K1—N9A	125.15 (5)	O1B^vi—K2—K2^vi	42.55 (3)
N3A^i—K1—N9A	70.32 (4)	O3W—K2—K2^vi	148.02 (3)
C4B^ii—K1—N9A	158.62 (4)	C6A^i—K2—K2^vi	106.22 (4)
C4A—K1—N9A	23.12 (4)	C6B^v—K2—K2^vi	86.08 (4)
O2W—K1—K1^v	46.24 (3)	K2^v—K2—K2^vi	115.882 (13)
O2W^i—K1—K1^v	134.73 (3)	K2^i—K2—K2^vi	64.116 (13)
N3A—K1—K1^v	55.37 (3)	O1A—K2—K2^vii	83.94 (3)
N3B^ii—K1—K1^v	104.18 (3)	O1A^i—K2—K2^vii	128.68 (3)
N9B^ii—K1—K1^v	127.71 (3)	O1B—K2—K2^vii	87.57 (3)
O2W^iii—K1—K1^v	104.60 (3)	O1B^v—K2—K2^vii	40.68 (3)
N9B^iv—K1—K1^v	50.40 (3)	O1B^vi—K2—K2^vii	40.42 (3)
N3A^i—K1—K1^v	132.53 (3)	O3W—K2—K2^vii	122.32 (4)
C4B^ii—K1—K1^v	114.34 (3)	C6A^i—K2—K2^vii	134.78 (4)
C4A—K1—K1^v	70.63 (4)	C6B^v—K2—K2^vii	56.14 (3)
N9A—K1—K1^v	74.83 (3)	K2^v—K2—K2^vii	59.479 (12)
O2W—K1—H5	16.7 (4)	K2^i—K2—K2^vii	120.519 (12)
O2W^i—K1—H5	83.9 (5)	K2^vi—K2—K2^vii	56.403 (13)
N3A—K1—H5	59.5 (4)	O1A—K2—H11	101.3 (3)
N3B^ii—K1—H5	154.5 (5)	O1A^i—K2—H11	105.5 (4)
N9B^ii—K1—H5	152.4 (4)	O1B—K2—H11	89.1 (3)
O2W^iii—K1—H5	96.1 (4)	O1B^v—K2—H11	84.9 (4)
N9B^iv—K1—H5	96.8 (4)	O1B^vi—K2—H11	165.1 (5)
N3A^i—K1—H5	105.2 (4)	O3W—K2—H11	18.6 (3)
C4B^ii—K1—H5	164.0 (4)	C6A^i—K2—H11	98.0 (5)
C4A—K1—H5	51.3 (4)	C6B^v—K2—H11	69.8 (5)
N9A—K1—H5	35.7 (4)	K2^v—K2—H11	87.0 (3)
K1^v—K1—H5	52.8 (5)	K2^i—K2—H11	93.0 (3)
N9A—C8A—N7A	113.76 (19)	K2^vi—K2—H11	131.0 (3)
N9A—C8A—H1	125.5 (13)	K2^vii—K2—H11	125.4 (4)
N7A—C8A—H1	120.7 (13)	N7B—C8B—N9B	116.83 (18)
N3A—C4A—N9A	125.05 (16)	N7B—C8B—H7	121.7 (13)
N3A—C4A—C5A	124.69 (17)	N9B—C8B—H7	121.4 (13)
N9A—C4A—C5A	110.25 (16)	N9B—C4B—N3B	125.05 (15)
N3A—C4A—K1	57.64 (9)	N9B—C4B—C5B	109.54 (16)
N9A—C4A—K1	81.21 (10)	N3B—C4B—C5B	125.40 (17)
C5A—C4A—K1	139.31 (14)	N9B—C4B—K1^viii	66.59 (9)
C4A—C5A—N7A	105.81 (17)	N3B—C4B—K1^viii	61.54 (9)
C4A—C5A—C6A	120.32 (16)	C5B—C4B—K1^viii	160.25 (13)
N7A—C5A—C6A	133.84 (17)	N7B—C5B—C4B	108.85 (16)
O1A—C6A—N1A	120.23 (17)	N7B—C5B—C6B	131.14 (15)
O1A—C6A—C5A	125.17 (16)	C4B—C5B—C6B	119.97 (16)
N1A—C6A—C5A	114.61 (16)	O1B—C6B—N1B	119.19 (17)
O1A—C6A—K2^v	49.48 (9)	O1B—C6B—C5B	128.40 (17)
N1A—C6A—K2^v	111.37 (12)	N1B—C6B—C5B	112.41 (15)
C5A—C6A—K2^v	109.90 (11)	O1B—C6B—K2^i	45.70 (9)
N3A—C2A—N1A	128.95 (16)	N1B—C6B—K2^i	113.54 (12)
N3A—C2A—N2A	117.34 (16)	C5B—C6B—K2^i	112.01 (11)
N1A—C2A—N2A	113.61 (17)	N3B—C2B—N2B	120.60 (15)
C8A—N9A—C4A	104.04 (16)	N3B—C2B—N1B	123.64 (16)
C8A—N9A—K1	140.73 (15)	N2B—C2B—N1B	115.70 (17)
C4A—N9A—K1	75.67 (10)	C8B—N7B—C5B	102.22 (14)
C8A—N7A—C5A	106.14 (16)	C8B—N9B—C4B	102.54 (15)
C8A—N7A—H2	126.6 (15)	C8B—N9B—K1^viii	155.32 (13)
C5A—N7A—H2	127.1 (15)	C4B—N9B—K1^viii	89.20 (10)
C2A—N1A—C6A	120.24 (16)	C8B—N9B—K1^ix	115.31 (12)
C2A—N3A—C4A	111.12 (15)	C4B—N9B—K1^ix	115.77 (11)
C2A—N3A—K1	123.91 (11)	K1^viii—N9B—K1^ix	77.31 (4)
C4A—N3A—K1	99.02 (12)	C2B—N3B—C4B	113.99 (14)
C2A—N3A—K1^v	114.61 (11)	C2B—N3B—K1^viii	144.92 (12)
C4A—N3A—K1^v	126.64 (12)	C4B—N3B—K1^viii	94.07 (10)
K1—N3A—K1^v	77.16 (4)	C2B—N1B—C6B	124.56 (16)
C2A—N2A—H3	113.3 (14)	C2B—N1B—H8	117.4 (13)
C2A—N2A—H4	114.1 (14)	C6B—N1B—H8	117.9 (13)
H3—N2A—H4	115 (2)	C2B—N2B—H9	116.6 (16)
C6A—O1A—K2	142.26 (12)	C2B—N2B—H10	118.5 (13)
C6A—O1A—K2^v	109.36 (11)	H9—N2B—H10	115 (2)
K2—O1A—K2^v	92.91 (4)	C6B—O1B—K2	123.76 (12)
K1—O2W—K1^v	88.49 (4)	C6B—O1B—K2^i	115.09 (12)
K1—O2W—K1^iii	96.09 (4)	K2—O1B—K2^i	90.34 (4)
K1^v—O2W—K1^iii	116.95 (5)	C6B—O1B—K2^vi	126.68 (12)
K1—O2W—H5	88.1 (16)	K2—O1B—K2^vi	94.03 (4)
K1^v—O2W—H5	106.2 (16)	K2^i—O1B—K2^vi	98.90 (4)
K1^iii—O2W—H5	136.7 (16)	K2—O3W—H11	77.0 (15)
K1—O2W—H6	157.6 (18)	K2—O3W—H12	103.9 (16)
K1^v—O2W—H6	107.2 (18)	H11—O3W—H12	109.4 (16)
N3A—C4A—C5A—N7A	−178.93 (19)	N3B—C4B—C5B—N7B	178.03 (17)
N9A—C4A—C5A—N7A	0.3 (2)	K1^viii—C4B—C5B—N7B	73.6 (4)
K1—C4A—C5A—N7A	−100.1 (2)	N9B—C4B—C5B—C6B	−179.54 (17)
N3A—C4A—C5A—C6A	−0.8 (3)	N3B—C4B—C5B—C6B	−0.1 (3)
N9A—C4A—C5A—C6A	178.36 (18)	K1^viii—C4B—C5B—C6B	−104.6 (4)
K1—C4A—C5A—C6A	78.0 (3)	N7B—C5B—C6B—O1B	0.8 (3)
C4A—C5A—C6A—O1A	−177.15 (18)	C4B—C5B—C6B—O1B	178.49 (19)
N7A—C5A—C6A—O1A	0.3 (4)	N7B—C5B—C6B—N1B	−178.57 (18)
C4A—C5A—C6A—N1A	2.7 (3)	C4B—C5B—C6B—N1B	−0.9 (3)
N7A—C5A—C6A—N1A	−179.8 (2)	N7B—C5B—C6B—K2^i	−49.3 (2)
C4A—C5A—C6A—K2^v	129.03 (16)	C4B—C5B—C6B—K2^i	128.35 (15)
N7A—C5A—C6A—K2^v	−53.5 (3)	N9B—C8B—N7B—C5B	−0.4 (2)
N7A—C8A—N9A—C4A	−0.1 (3)	C4B—C5B—N7B—C8B	1.1 (2)
N7A—C8A—N9A—K1	84.3 (3)	C6B—C5B—N7B—C8B	178.9 (2)
N3A—C4A—N9A—C8A	179.1 (2)	N7B—C8B—N9B—C4B	−0.4 (2)
C5A—C4A—N9A—C8A	−0.1 (2)	N7B—C8B—N9B—K1^viii	−117.1 (3)
K1—C4A—N9A—C8A	139.44 (16)	N7B—C8B—N9B—K1^ix	126.30 (15)
N3A—C4A—N9A—K1	39.65 (18)	N3B—C4B—N9B—C8B	−178.36 (18)
C5A—C4A—N9A—K1	−139.53 (16)	C5B—C4B—N9B—C8B	1.1 (2)
N9A—C8A—N7A—C5A	0.3 (3)	K1^viii—C4B—N9B—C8B	−158.10 (14)
C4A—C5A—N7A—C8A	−0.3 (2)	N3B—C4B—N9B—K1^viii	−20.26 (19)
C6A—C5A—N7A—C8A	−178.0 (2)	C5B—C4B—N9B—K1^viii	159.17 (14)
N3A—C2A—N1A—C6A	1.0 (3)	N3B—C4B—N9B—K1^ix	55.2 (2)
N2A—C2A—N1A—C6A	−175.31 (16)	C5B—C4B—N9B—K1^ix	−125.35 (13)
O1A—C6A—N1A—C2A	177.10 (17)	K1^viii—C4B—N9B—K1^ix	75.48 (7)
C5A—C6A—N1A—C2A	−2.8 (3)	N2B—C2B—N3B—C4B	177.83 (17)
K2^v—C6A—N1A—C2A	−128.31 (15)	N1B—C2B—N3B—C4B	0.8 (3)
N1A—C2A—N3A—C4A	1.0 (3)	N2B—C2B—N3B—K1^viii	−41.9 (3)
N2A—C2A—N3A—C4A	177.19 (17)	N1B—C2B—N3B—K1^viii	141.02 (16)
N1A—C2A—N3A—K1	−116.49 (18)	N9B—C4B—N3B—C2B	179.58 (18)
N2A—C2A—N3A—K1	59.7 (2)	C5B—C4B—N3B—C2B	0.2 (3)
N1A—C2A—N3A—K1^v	152.74 (16)	K1^viii—C4B—N3B—C2B	158.39 (17)
N2A—C2A—N3A—K1^v	−31.1 (2)	N9B—C4B—N3B—K1^viii	21.19 (19)
N9A—C4A—N3A—C2A	179.89 (19)	C5B—C4B—N3B—K1^viii	−158.15 (17)
C5A—C4A—N3A—C2A	−1.0 (3)	N3B—C2B—N1B—C6B	−2.0 (3)
K1—C4A—N3A—C2A	−131.82 (17)	N2B—C2B—N1B—C6B	−179.18 (17)
N9A—C4A—N3A—K1	−48.3 (2)	O1B—C6B—N1B—C2B	−177.54 (17)
C5A—C4A—N3A—K1	130.78 (18)	C5B—C6B—N1B—C2B	1.9 (3)
N9A—C4A—N3A—K1^v	32.4 (3)	K2^i—C6B—N1B—C2B	−126.54 (15)
C5A—C4A—N3A—K1^v	−148.56 (16)	N1B—C6B—O1B—K2	−155.89 (12)
K1—C4A—N3A—K1^v	80.66 (11)	C5B—C6B—O1B—K2	24.8 (3)
N1A—C6A—O1A—K2	−143.91 (15)	K2^i—C6B—O1B—K2	108.72 (14)
C5A—C6A—O1A—K2	35.9 (3)	N1B—C6B—O1B—K2^i	95.40 (17)
K2^v—C6A—O1A—K2	122.8 (2)	C5B—C6B—O1B—K2^i	−84.0 (2)
N1A—C6A—O1A—K2^v	93.26 (17)	N1B—C6B—O1B—K2^vi	−28.8 (2)
C5A—C6A—O1A—K2^v	−86.88 (19)	C5B—C6B—O1B—K2^vi	151.86 (15)
N9B—C4B—C5B—N7B	−1.4 (2)	K2^i—C6B—O1B—K2^vi	−124.17 (16)

Symmetry codes: (i) x, y+1, z; (ii) x+1/2, −y+3/2, z+1/2; (iii) −x+1, −y, −z+2; (iv) x+1/2, −y+1/2, z+1/2; (v) x, y−1, z; (vi) −x+1/2, −y+3/2, −z+1; (vii) −x+1/2, −y+1/2, −z+1; (viii) x−1/2, −y+3/2, z−1/2; (ix) x−1/2, −y+1/2, z−1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N9A	0.81 (2)	2.02 (2)	2.814 (2)	165 (2)
N7A—H2···O3W	0.84 (2)	1.98 (2)	2.822 (2)	174 (2)
O3W—H11···N7B	0.94 (1)	1.86 (2)	2.775 (2)	165 (2)
N2A—H3···N3B^iv	0.90 (2)	2.20 (2)	3.026 (2)	153.1 (19)
N1B—H8···O1A^vi	0.85 (2)	2.13 (2)	2.972 (2)	172.9 (19)
O3W—H12···N7B^v	0.92 (1)	2.03 (2)	2.914 (2)	159 (2)

Symmetry codes: (iv) x+1/2, −y+1/2, z+1/2; (v) x, y−1, z; (vi) −x+1/2, −y+3/2, −z+1.

potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate (200K)

Crystal data

C10H12K2N10O4	F(000) = 1696
Mr = 414.50	Dx = 1.769 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 36.553 (3) Å	Cell parameters from 8192 reflections
b = 3.85466 (15) Å	θ = 2.8–29.2°
c = 28.687 (2) Å	µ = 0.66 mm^−1
β = 129.646 (12)°	T = 200 K
V = 3112.3 (5) Å^3	Needle, colourless
Z = 8	0.4 × 0.1 × 0.03 mm

Data collection

Xcalibur, Ruby, Gemini ultra diffractometer	4145 independent reflections
Radiation source: fine-focus sealed X-ray tube, Enhance (Mo) X-ray Source	2899 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.055
Detector resolution: 10.3457 pixels mm^-1	θmax = 29.6°, θmin = 2.2°
ω scans	h = −49→50
Absorption correction: multi-scan CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −5→5
Tmin = 0.765, Tmax = 1.000	l = −37→39
26502 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.032	Hydrogen site location: difference Fourier map
wR(F^2) = 0.074	Only H-atom coordinates refined
S = 0.90	w = 1/[σ^2(Fo^2) + (0.042P)^2] where P = (Fo^2 + 2Fc^2)/3
4145 reflections	(Δ/σ)max = 0.002
271 parameters	Δρmax = 0.39 e Å^−3
3 restraints	Δρmin = −0.27 e Å^−3

Special details

Geometry. 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
K1	0.49291 (2)	0.14581 (10)	0.92212 (2)	0.02246 (10)
C8A	0.33142 (6)	0.0477 (6)	0.79419 (8)	0.0314 (4)
H1	0.3107 (7)	0.121 (5)	0.8050 (9)	0.038*
C4A	0.38660 (5)	−0.1466 (4)	0.79567 (7)	0.0185 (3)
C5A	0.35045 (5)	−0.0414 (4)	0.73708 (7)	0.0186 (3)
C6A	0.35558 (5)	−0.0664 (4)	0.69246 (7)	0.0159 (3)
C2A	0.43016 (5)	−0.3055 (4)	0.77032 (7)	0.0154 (3)
N9A	0.37434 (5)	−0.0893 (4)	0.83152 (6)	0.0273 (4)
N7A	0.31521 (5)	0.0846 (4)	0.73729 (6)	0.0247 (3)
H2	0.2878 (7)	0.163 (5)	0.7066 (9)	0.030*
N1A	0.39701 (4)	−0.2119 (4)	0.71192 (6)	0.0170 (3)
N3A	0.42869 (4)	−0.2826 (4)	0.81532 (6)	0.0178 (3)
N2A	0.47150 (5)	−0.4267 (4)	0.78418 (7)	0.0195 (3)
H3	0.4910 (6)	−0.519 (5)	0.8198 (8)	0.023*
H4	0.4680 (6)	−0.537 (5)	0.7559 (8)	0.023*
O1A	0.32516 (4)	0.0355 (3)	0.63797 (5)	0.0197 (3)
O2W	0.45264 (4)	−0.3452 (3)	0.94572 (5)	0.0239 (3)
H5	0.4272 (6)	−0.297 (5)	0.9142 (7)	0.029*
H6	0.4448 (7)	−0.434 (5)	0.9632 (8)	0.029*
K2	0.26244 (2)	0.52483 (10)	0.57127 (2)	0.02056 (10)
C8B	0.11968 (5)	0.7408 (4)	0.54194 (7)	0.0201 (4)
H7	0.1222 (6)	0.640 (5)	0.5732 (8)	0.024*
C4B	0.09117 (5)	1.0001 (4)	0.46014 (7)	0.0143 (3)
C5B	0.13921 (5)	0.9360 (4)	0.49160 (7)	0.0150 (3)
C6B	0.16096 (5)	1.0481 (4)	0.46775 (7)	0.0143 (3)
C2B	0.08225 (5)	1.2707 (4)	0.38407 (6)	0.0139 (3)
N7B	0.15784 (4)	0.7697 (4)	0.54565 (6)	0.0190 (3)
N9B	0.07821 (4)	0.8718 (4)	0.49187 (6)	0.0176 (3)
N3B	0.06151 (4)	1.1690 (3)	0.40588 (5)	0.0145 (3)
N1B	0.12931 (4)	1.2115 (4)	0.41239 (6)	0.0152 (3)
H8	0.1401 (6)	1.290 (5)	0.3966 (8)	0.018*
N2B	0.05693 (5)	1.4305 (4)	0.32978 (6)	0.0187 (3)
H9	0.0323 (6)	1.517 (5)	0.3178 (8)	0.022*
H10	0.0736 (6)	1.539 (5)	0.3206 (8)	0.022*
O1B	0.20354 (3)	1.0183 (3)	0.49042 (5)	0.0198 (3)
O3W	0.22512 (4)	0.2973 (4)	0.63134 (5)	0.0333 (3)
H11	0.2050 (7)	0.484 (3)	0.6070 (9)	0.040*
H12	0.2095 (7)	0.092 (3)	0.6109 (9)	0.040*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
K1	0.02369 (19)	0.0238 (2)	0.0236 (2)	−0.00569 (15)	0.01686 (17)	−0.00388 (15)
C8A	0.0240 (9)	0.0494 (13)	0.0238 (10)	0.0097 (8)	0.0166 (8)	0.0034 (8)
C4A	0.0154 (7)	0.0231 (9)	0.0150 (8)	0.0004 (6)	0.0088 (7)	0.0011 (7)
C5A	0.0130 (7)	0.0233 (9)	0.0161 (8)	0.0012 (6)	0.0077 (7)	0.0010 (6)
C6A	0.0134 (7)	0.0159 (8)	0.0142 (8)	−0.0028 (6)	0.0067 (7)	−0.0003 (6)
C2A	0.0136 (7)	0.0151 (8)	0.0154 (8)	−0.0017 (6)	0.0083 (6)	0.0000 (6)
N9A	0.0220 (7)	0.0442 (10)	0.0175 (7)	0.0097 (6)	0.0134 (6)	0.0056 (7)
N7A	0.0169 (7)	0.0372 (10)	0.0177 (7)	0.0090 (6)	0.0099 (6)	0.0045 (6)
N1A	0.0146 (6)	0.0214 (8)	0.0131 (6)	−0.0002 (5)	0.0080 (5)	0.0014 (5)
N3A	0.0149 (6)	0.0232 (8)	0.0140 (7)	0.0019 (5)	0.0085 (6)	0.0019 (5)
N2A	0.0147 (6)	0.0285 (9)	0.0134 (7)	0.0042 (6)	0.0081 (6)	0.0019 (6)
O1A	0.0160 (5)	0.0250 (6)	0.0110 (5)	0.0016 (4)	0.0052 (5)	0.0034 (5)
O2W	0.0176 (6)	0.0362 (8)	0.0180 (6)	0.0011 (5)	0.0114 (5)	0.0072 (6)
K2	0.01789 (17)	0.0206 (2)	0.01909 (19)	0.00095 (14)	0.00990 (15)	0.00208 (14)
C8B	0.0222 (8)	0.0222 (9)	0.0175 (8)	0.0004 (7)	0.0133 (7)	0.0029 (7)
C4B	0.0145 (7)	0.0143 (8)	0.0140 (8)	−0.0015 (6)	0.0091 (6)	−0.0032 (6)
C5B	0.0139 (7)	0.0164 (8)	0.0127 (7)	−0.0005 (6)	0.0076 (6)	−0.0006 (6)
C6B	0.0129 (7)	0.0135 (8)	0.0137 (8)	−0.0008 (6)	0.0071 (6)	−0.0027 (6)
C2B	0.0117 (7)	0.0158 (8)	0.0124 (7)	−0.0009 (6)	0.0068 (6)	−0.0035 (6)
N7B	0.0182 (6)	0.0213 (8)	0.0153 (7)	0.0011 (5)	0.0097 (6)	0.0027 (5)
N9B	0.0178 (6)	0.0205 (7)	0.0171 (7)	−0.0005 (5)	0.0124 (6)	0.0006 (6)
N3B	0.0128 (6)	0.0180 (7)	0.0128 (6)	−0.0001 (5)	0.0082 (5)	−0.0005 (5)
N1B	0.0132 (6)	0.0205 (8)	0.0146 (7)	−0.0007 (5)	0.0101 (6)	0.0012 (5)
N2B	0.0118 (6)	0.0266 (9)	0.0183 (7)	0.0039 (5)	0.0099 (6)	0.0071 (6)
O1B	0.0106 (5)	0.0278 (7)	0.0181 (6)	0.0022 (4)	0.0078 (5)	0.0028 (5)
O3W	0.0196 (6)	0.0303 (8)	0.0263 (7)	0.0041 (5)	0.0037 (5)	0.0033 (6)

Geometric parameters (Å, º)

K1—O2W	2.7347 (13)	O1A—K2^v	2.6822 (12)
K1—O2W^i	2.7834 (14)	O2W—H5	0.802 (15)
K1—N3A	2.9063 (14)	O2W—H6	0.796 (16)
K1—N3B^ii	2.9163 (13)	K2—O1B	2.6945 (12)
K1—N9B^ii	3.0366 (14)	K2—O1B^v	2.7305 (12)
K1—O2W^iii	3.0491 (13)	K2—O1B^vi	2.7411 (12)
K1—N9B^iv	3.1218 (14)	K2—O3W	2.9329 (15)
K1—N3A^i	3.2518 (14)	K2—C6B^v	3.4496 (16)
K1—C4B^ii	3.3095 (16)	K2—K2^v	3.8547 (1)
K1—C4A	3.3973 (17)	K2—K2^i	3.8547 (2)
K1—N9A	3.4621 (16)	K2—K2^vi	3.9766 (8)
K1—K1^v	3.8547 (2)	K2—K2^vii	4.1580 (8)
K1—H5	2.84 (2)	K2—H11	2.87 (2)
C8A—N9A	1.320 (2)	C8B—N7B	1.334 (2)
C8A—N7A	1.342 (2)	C8B—N9B	1.356 (2)
C8A—H1	1.02 (2)	C8B—H7	0.926 (19)
C4A—N3A	1.362 (2)	C4B—N9B	1.359 (2)
C4A—N9A	1.377 (2)	C4B—N3B	1.367 (2)
C4A—C5A	1.379 (2)	C4B—C5B	1.392 (2)
C5A—N7A	1.380 (2)	C5B—N7B	1.390 (2)
C5A—C6A	1.411 (2)	C5B—C6B	1.407 (2)
C6A—O1A	1.2713 (18)	C6B—O1B	1.2517 (17)
C6A—N1A	1.3565 (19)	C6B—N1B	1.383 (2)
C6A—K2^v	3.3250 (16)	C2B—N3B	1.3136 (19)
C2A—N3A	1.329 (2)	C2B—N2B	1.350 (2)
C2A—N1A	1.3471 (19)	C2B—N1B	1.3738 (19)
C2A—N2A	1.376 (2)	N1B—H8	0.824 (18)
N7A—H2	0.864 (19)	N2B—H9	0.802 (19)
N2A—H3	0.867 (19)	N2B—H10	0.90 (2)
N2A—H4	0.85 (2)	O3W—H11	0.943 (12)
O1A—K2	2.6224 (11)	O3W—H12	0.931 (12)
O2W—K1—O2W^i	88.62 (4)	K1^iii—O2W—H6	62.5 (14)
O2W—K1—N3A	70.58 (4)	H5—O2W—H6	100.8 (19)
O2W^i—K1—N3A	117.40 (4)	O1A—K2—O1A^i	93.21 (3)
O2W—K1—N3B^ii	149.59 (4)	O1A—K2—O1B	169.18 (4)
O2W^i—K1—N3B^ii	120.56 (4)	O1A^i—K2—O1B	86.90 (4)
N3A—K1—N3B^ii	99.74 (4)	O1A—K2—O1B^v	87.36 (4)
O2W—K1—N9B^ii	138.52 (4)	O1A^i—K2—O1B^v	169.32 (4)
O2W^i—K1—N9B^ii	83.58 (4)	O1B—K2—O1B^v	90.55 (3)
N3A—K1—N9B^ii	147.31 (4)	O1A—K2—O1B^vi	83.22 (4)
N3B^ii—K1—N9B^ii	47.88 (4)	O1A^i—K2—O1B^vi	88.38 (4)
O2W—K1—O2W^iii	83.92 (4)	O1B—K2—O1B^vi	85.97 (4)
O2W^i—K1—O2W^iii	63.05 (4)	O1B^v—K2—O1B^vi	81.09 (4)
N3A—K1—O2W^iii	154.34 (4)	O1A—K2—O3W	82.76 (4)
N3B^ii—K1—O2W^iii	101.03 (4)	O1A^i—K2—O3W	107.85 (4)
N9B^ii—K1—O2W^iii	56.30 (4)	O1B—K2—O3W	107.52 (4)
O2W—K1—N9B^iv	82.78 (4)	O1B^v—K2—O3W	82.81 (4)
O2W^i—K1—N9B^iv	139.61 (4)	O1B^vi—K2—O3W	159.07 (4)
N3A—K1—N9B^iv	96.72 (4)	O1A—K2—C6A^i	75.09 (4)
N3B^ii—K1—N9B^iv	69.51 (4)	O1A^i—K2—C6A^i	21.16 (4)
N9B^ii—K1—N9B^iv	77.49 (3)	O1B—K2—C6A^i	106.76 (4)
O2W^iii—K1—N9B^iv	76.79 (4)	O1B^v—K2—C6A^i	162.44 (4)
O2W—K1—N3A^i	121.54 (4)	O1B^vi—K2—C6A^i	96.90 (4)
O2W^i—K1—N3A^i	64.89 (4)	O3W—K2—C6A^i	94.43 (4)
N3A—K1—N3A^i	77.28 (3)	O1A—K2—C6B^v	101.78 (4)
N3B^ii—K1—N3A^i	82.01 (4)	O1A^i—K2—C6B^v	164.86 (4)
N9B^ii—K1—N3A^i	91.51 (4)	O1B—K2—C6B^v	78.77 (4)
O2W^iii—K1—N3A^i	120.45 (4)	O1B^v—K2—C6B^v	19.22 (3)
N9B^iv—K1—N3A^i	149.58 (4)	O1B^vi—K2—C6B^v	95.37 (4)
O2W—K1—C4B^ii	147.80 (4)	O3W—K2—C6B^v	72.46 (4)
O2W^i—K1—C4B^ii	105.09 (4)	C6A^i—K2—C6B^v	166.86 (4)
N3A—K1—C4B^ii	123.95 (4)	O1A—K2—K2^v	44.01 (3)
N3B^ii—K1—C4B^ii	24.33 (4)	O1A^i—K2—K2^v	137.22 (2)
N9B^ii—K1—C4B^ii	24.24 (4)	O1B—K2—K2^v	134.90 (3)
O2W^iii—K1—C4B^ii	77.06 (4)	O1B^v—K2—K2^v	44.35 (2)
N9B^iv—K1—C4B^ii	67.81 (4)	O1B^vi—K2—K2^v	86.53 (3)
N3A^i—K1—C4B^ii	90.59 (4)	O3W—K2—K2^v	72.59 (3)
O2W—K1—C4A	66.73 (4)	C6A^i—K2—K2^v	118.28 (3)
O2W^i—K1—C4A	94.09 (4)	C6B^v—K2—K2^v	57.81 (3)
N3A—K1—C4A	23.32 (4)	O1A—K2—K2^i	135.99 (3)
N3B^ii—K1—C4A	115.15 (4)	O1A^i—K2—K2^i	42.79 (2)
N9B^ii—K1—C4A	154.26 (4)	O1B—K2—K2^i	45.10 (3)
O2W^iii—K1—C4A	143.68 (4)	O1B^v—K2—K2^i	135.65 (2)
N9B^iv—K1—C4A	117.81 (4)	O1B^vi—K2—K2^i	93.48 (3)
N3A^i—K1—C4A	64.69 (4)	O3W—K2—K2^i	107.40 (3)
C4B^ii—K1—C4A	138.61 (4)	C6A^i—K2—K2^i	61.72 (3)
O2W—K1—N9A	52.47 (4)	C6B^v—K2—K2^i	122.19 (3)
O2W^i—K1—N9A	76.35 (4)	K2^v—K2—K2^i	180.0
N3A—K1—N9A	43.76 (4)	O1A—K2—K2^vi	125.75 (3)
N3B^ii—K1—N9A	137.42 (4)	O1A^i—K2—K2^vi	86.78 (3)
N9B^ii—K1—N9A	157.25 (4)	O1B—K2—K2^vi	43.44 (3)
O2W^iii—K1—N9A	120.71 (4)	O1B^v—K2—K2^vi	84.25 (3)
N9B^iv—K1—N9A	125.02 (4)	O1B^vi—K2—K2^vi	42.53 (2)
N3A^i—K1—N9A	70.41 (4)	O3W—K2—K2^vi	147.97 (3)
C4B^ii—K1—N9A	158.58 (4)	C6A^i—K2—K2^vi	106.15 (3)
C4A—K1—N9A	23.13 (4)	C6B^v—K2—K2^vi	86.13 (3)
O2W—K1—K1^v	46.21 (3)	K2^v—K2—K2^vi	115.885 (11)
O2W^i—K1—K1^v	134.83 (3)	K2^i—K2—K2^vi	64.119 (11)
N3A—K1—K1^v	55.38 (3)	O1A—K2—K2^vii	83.79 (3)
N3B^ii—K1—K1^v	104.17 (3)	O1A^i—K2—K2^vii	128.81 (3)
N9B^ii—K1—K1^v	127.76 (3)	O1B—K2—K2^vii	87.71 (3)
O2W^iii—K1—K1^v	104.60 (3)	O1B^v—K2—K2^vii	40.64 (2)
N9B^iv—K1—K1^v	50.27 (3)	O1B^vi—K2—K2^vii	40.45 (3)
N3A^i—K1—K1^v	132.65 (3)	O3W—K2—K2^vii	122.24 (3)
C4B^ii—K1—K1^v	114.35 (3)	C6A^i—K2—K2^vii	134.85 (3)
C4A—K1—K1^v	70.63 (3)	C6B^v—K2—K2^vii	56.06 (3)
N9A—K1—K1^v	74.83 (3)	K2^v—K2—K2^vii	59.367 (11)
O2W—K1—H5	16.4 (3)	K2^i—K2—K2^vii	120.637 (10)
O2W^i—K1—H5	83.8 (4)	K2^vi—K2—K2^vii	56.518 (11)
N3A—K1—H5	60.0 (4)	O1A—K2—H11	101.4 (3)
N3B^ii—K1—H5	154.9 (4)	O1A^i—K2—H11	105.8 (4)
N9B^ii—K1—H5	152.0 (4)	O1B—K2—H11	88.9 (3)
O2W^iii—K1—H5	95.7 (4)	O1B^v—K2—H11	84.5 (4)
N9B^iv—K1—H5	96.6 (4)	O1B^vi—K2—H11	164.6 (4)
N3A^i—K1—H5	105.5 (3)	O3W—K2—H11	18.7 (2)
C4B^ii—K1—H5	163.8 (3)	C6A^i—K2—H11	98.5 (4)
C4A—K1—H5	51.8 (3)	C6B^v—K2—H11	69.4 (4)
N9A—K1—H5	36.0 (3)	K2^v—K2—H11	86.8 (3)
K1^v—K1—H5	53.0 (4)	K2^i—K2—H11	93.2 (3)
N9A—C8A—N7A	113.76 (16)	K2^vi—K2—H11	130.7 (3)
N9A—C8A—H1	126.1 (11)	K2^vii—K2—H11	124.9 (4)
N7A—C8A—H1	120.1 (11)	N7B—C8B—N9B	117.31 (15)
N3A—C4A—N9A	124.97 (14)	N7B—C8B—H7	120.3 (11)
N3A—C4A—C5A	124.66 (15)	N9B—C8B—H7	122.4 (11)
N9A—C4A—C5A	110.37 (14)	N9B—C4B—N3B	125.00 (13)
N3A—C4A—K1	57.66 (8)	N9B—C4B—C5B	109.62 (13)
N9A—C4A—K1	81.08 (9)	N3B—C4B—C5B	125.37 (14)
C5A—C4A—K1	139.25 (12)	N9B—C4B—K1^viii	66.55 (8)
N7A—C5A—C4A	105.62 (14)	N3B—C4B—K1^viii	61.50 (7)
N7A—C5A—C6A	133.87 (14)	C5B—C4B—K1^viii	160.38 (11)
C4A—C5A—C6A	120.48 (14)	N7B—C5B—C4B	108.84 (14)
O1A—C6A—N1A	120.32 (15)	N7B—C5B—C6B	131.08 (13)
O1A—C6A—C5A	125.18 (14)	C4B—C5B—C6B	120.04 (14)
N1A—C6A—C5A	114.50 (13)	O1B—C6B—N1B	119.36 (14)
O1A—C6A—K2^v	49.61 (7)	O1B—C6B—C5B	128.32 (14)
N1A—C6A—K2^v	111.35 (10)	N1B—C6B—C5B	112.32 (13)
C5A—C6A—K2^v	109.93 (10)	O1B—C6B—K2^i	45.89 (8)
N3A—C2A—N1A	128.94 (14)	N1B—C6B—K2^i	113.46 (10)
N3A—C2A—N2A	117.35 (14)	C5B—C6B—K2^i	112.07 (10)
N1A—C2A—N2A	113.64 (14)	N3B—C2B—N2B	120.42 (13)
C8A—N9A—C4A	104.05 (14)	N3B—C2B—N1B	123.65 (14)
C8A—N9A—K1	140.77 (14)	N2B—C2B—N1B	115.87 (14)
C4A—N9A—K1	75.79 (9)	C8B—N7B—C5B	101.90 (12)
C8A—N7A—C5A	106.21 (14)	C8B—N9B—C4B	102.31 (13)
C8A—N7A—H2	126.9 (13)	C8B—N9B—K1^viii	155.54 (11)
C5A—N7A—H2	126.8 (13)	C4B—N9B—K1^viii	89.20 (9)
C2A—N1A—C6A	120.31 (14)	C8B—N9B—K1^ix	115.17 (11)
C2A—N3A—C4A	111.04 (13)	C4B—N9B—K1^ix	115.82 (9)
C2A—N3A—K1	123.78 (10)	K1^viii—N9B—K1^ix	77.49 (3)
C4A—N3A—K1	99.02 (10)	C2B—N3B—C4B	113.89 (12)
C2A—N3A—K1^v	114.71 (10)	C2B—N3B—K1^viii	145.03 (10)
C4A—N3A—K1^v	126.63 (10)	C4B—N3B—K1^viii	94.17 (9)
K1—N3A—K1^v	77.28 (3)	C2B—N1B—C6B	124.70 (14)
C2A—N2A—H3	114.0 (12)	C2B—N1B—H8	118.1 (12)
C2A—N2A—H4	115.1 (12)	C6B—N1B—H8	117.1 (12)
H3—N2A—H4	115.3 (18)	C2B—N2B—H9	116.0 (14)
C6A—O1A—K2	142.29 (10)	C2B—N2B—H10	116.9 (11)
C6A—O1A—K2^v	109.22 (9)	H9—N2B—H10	117.6 (18)
K2—O1A—K2^v	93.21 (3)	C6B—O1B—K2	123.91 (10)
K1—O2W—K1^v	88.62 (4)	C6B—O1B—K2^i	114.89 (10)
K1—O2W—K1^iii	96.09 (4)	K2—O1B—K2^i	90.55 (3)
K1^v—O2W—K1^iii	116.95 (4)	C6B—O1B—K2^vi	126.59 (10)
K1—O2W—H5	88.9 (14)	K2—O1B—K2^vi	94.03 (3)
K1^v—O2W—H5	107.5 (14)	K2^i—O1B—K2^vi	98.92 (4)
K1^iii—O2W—H5	135.4 (14)	K2—O3W—H11	76.7 (13)
K1—O2W—H6	157.0 (15)	K2—O3W—H12	102.3 (13)
K1^v—O2W—H6	107.8 (15)	H11—O3W—H12	107.7 (13)
N3A—C4A—C5A—N7A	−178.87 (16)	N3B—C4B—C5B—N7B	177.98 (15)
N9A—C4A—C5A—N7A	0.2 (2)	K1^viii—C4B—C5B—N7B	73.6 (4)
K1—C4A—C5A—N7A	−100.05 (17)	N9B—C4B—C5B—C6B	−179.49 (14)
N3A—C4A—C5A—C6A	−0.8 (3)	N3B—C4B—C5B—C6B	0.0 (2)
N9A—C4A—C5A—C6A	178.27 (15)	K1^viii—C4B—C5B—C6B	−104.4 (3)
K1—C4A—C5A—C6A	78.1 (2)	N7B—C5B—C6B—O1B	1.0 (3)
N7A—C5A—C6A—O1A	0.3 (3)	C4B—C5B—C6B—O1B	178.49 (16)
C4A—C5A—C6A—O1A	−177.18 (16)	N7B—C5B—C6B—N1B	−178.58 (16)
N7A—C5A—C6A—N1A	−179.95 (18)	C4B—C5B—C6B—N1B	−1.1 (2)
C4A—C5A—C6A—N1A	2.6 (2)	N7B—C5B—C6B—K2^i	−49.5 (2)
N7A—C5A—C6A—K2^v	−53.7 (2)	C4B—C5B—C6B—K2^i	128.04 (13)
C4A—C5A—C6A—K2^v	128.81 (14)	N9B—C8B—N7B—C5B	−0.55 (19)
N7A—C8A—N9A—C4A	−0.3 (2)	C4B—C5B—N7B—C8B	1.18 (17)
N7A—C8A—N9A—K1	84.3 (2)	C6B—C5B—N7B—C8B	178.90 (17)
N3A—C4A—N9A—C8A	179.09 (18)	N7B—C8B—N9B—C4B	−0.31 (19)
C5A—C4A—N9A—C8A	0.1 (2)	N7B—C8B—N9B—K1^viii	−116.7 (2)
K1—C4A—N9A—C8A	139.50 (14)	N7B—C8B—N9B—K1^ix	126.21 (13)
N3A—C4A—N9A—K1	39.60 (16)	N3B—C4B—N9B—C8B	−178.40 (15)
C5A—C4A—N9A—K1	−139.44 (14)	C5B—C4B—N9B—C8B	1.06 (17)
N9A—C8A—N7A—C5A	0.4 (2)	K1^viii—C4B—N9B—C8B	−158.23 (12)
C4A—C5A—N7A—C8A	−0.3 (2)	N3B—C4B—N9B—K1^viii	−20.17 (15)
C6A—C5A—N7A—C8A	−178.1 (2)	C5B—C4B—N9B—K1^viii	159.29 (11)
N3A—C2A—N1A—C6A	1.2 (3)	N3B—C4B—N9B—K1^ix	55.50 (18)
N2A—C2A—N1A—C6A	−175.71 (14)	C5B—C4B—N9B—K1^ix	−125.04 (11)
O1A—C6A—N1A—C2A	176.99 (14)	K1^viii—C4B—N9B—K1^ix	75.67 (6)
C5A—C6A—N1A—C2A	−2.8 (2)	N2B—C2B—N3B—C4B	177.75 (14)
K2^v—C6A—N1A—C2A	−128.27 (13)	N1B—C2B—N3B—C4B	0.6 (2)
N1A—C2A—N3A—C4A	0.7 (2)	N2B—C2B—N3B—K1^viii	−41.7 (2)
N2A—C2A—N3A—C4A	177.57 (14)	N1B—C2B—N3B—K1^viii	141.18 (13)
N1A—C2A—N3A—K1	−116.64 (16)	N9B—C4B—N3B—C2B	179.68 (15)
N2A—C2A—N3A—K1	60.22 (18)	C5B—C4B—N3B—C2B	0.3 (2)
N1A—C2A—N3A—K1^v	152.44 (14)	K1^viii—C4B—N3B—C2B	158.58 (14)
N2A—C2A—N3A—K1^v	−30.70 (17)	N9B—C4B—N3B—K1^viii	21.10 (16)
N9A—C4A—N3A—C2A	−179.80 (16)	C5B—C4B—N3B—K1^viii	−158.28 (14)
C5A—C4A—N3A—C2A	−0.9 (2)	N3B—C2B—N1B—C6B	−2.0 (2)
K1—C4A—N3A—C2A	−131.62 (14)	N2B—C2B—N1B—C6B	−179.21 (14)
N9A—C4A—N3A—K1	−48.18 (18)	O1B—C6B—N1B—C2B	−177.55 (14)
C5A—C4A—N3A—K1	130.72 (16)	C5B—C6B—N1B—C2B	2.0 (2)
N9A—C4A—N3A—K1^v	32.6 (2)	K2^i—C6B—N1B—C2B	−126.34 (13)
C5A—C4A—N3A—K1^v	−148.47 (14)	N1B—C6B—O1B—K2	−155.84 (10)
K1—C4A—N3A—K1^v	80.81 (9)	C5B—C6B—O1B—K2	24.6 (2)
N1A—C6A—O1A—K2	−143.56 (13)	K2^i—C6B—O1B—K2	108.95 (11)
C5A—C6A—O1A—K2	36.2 (3)	N1B—C6B—O1B—K2^i	95.21 (14)
K2^v—C6A—O1A—K2	123.22 (17)	C5B—C6B—O1B—K2^i	−84.32 (18)
N1A—C6A—O1A—K2^v	93.22 (14)	N1B—C6B—O1B—K2^vi	−28.6 (2)
C5A—C6A—O1A—K2^v	−87.02 (17)	C5B—C6B—O1B—K2^vi	151.82 (13)
N9B—C4B—C5B—N7B	−1.47 (18)	K2^i—C6B—O1B—K2^vi	−123.86 (13)

Symmetry codes: (i) x, y+1, z; (ii) x+1/2, −y+3/2, z+1/2; (iii) −x+1, −y, −z+2; (iv) x+1/2, −y+1/2, z+1/2; (v) x, y−1, z; (vi) −x+1/2, −y+3/2, −z+1; (vii) −x+1/2, −y+1/2, −z+1; (viii) x−1/2, −y+3/2, z−1/2; (ix) x−1/2, −y+1/2, z−1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N9A	0.80 (2)	2.04 (2)	2.8162 (19)	164 (2)
N7A—H2···O3W	0.864 (19)	1.965 (19)	2.8254 (18)	173.3 (19)
O3W—H11···N7B	0.94 (1)	1.85 (1)	2.7734 (18)	167 (2)
N2A—H3···N3B^iv	0.867 (19)	2.224 (19)	3.0376 (19)	156.1 (17)
N1B—H8···O1A^vi	0.824 (18)	2.158 (19)	2.9793 (18)	174.1 (16)
O3W—H12···N7B^v	0.93 (1)	2.03 (2)	2.9175 (19)	160 (2)

Symmetry codes: (iv) x+1/2, −y+1/2, z+1/2; (v) x, y−1, z; (vi) −x+1/2, −y+3/2, −z+1.

potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate (250K)

Crystal data

C10H12K2N10O4	F(000) = 1696
Mr = 414.50	Dx = 1.760 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 36.575 (3) Å	Cell parameters from 7629 reflections
b = 3.86969 (17) Å	θ = 2.8–29.0°
c = 28.723 (2) Å	µ = 0.65 mm^−1
β = 129.689 (13)°	T = 250 K
V = 3128.3 (6) Å^3	Needle, colourless
Z = 8	0.4 × 0.1 × 0.03 mm

Data collection

Xcalibur, Ruby, Gemini ultra diffractometer	4166 independent reflections
Radiation source: fine-focus sealed X-ray tube, Enhance (Mo) X-ray Source	2793 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.057
Detector resolution: 10.3457 pixels mm^-1	θmax = 29.5°, θmin = 2.2°
ω scans	h = −49→50
Absorption correction: multi-scan CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −5→5
Tmin = 0.824, Tmax = 1.000	l = −37→39
26650 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: structure-invariant direct methods
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.033	Only H-atom coordinates refined
wR(F^2) = 0.074	w = 1/[σ^2(Fo^2) + (0.040P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.90	(Δ/σ)max = 0.002
4166 reflections	Δρmax = 0.36 e Å^−3
271 parameters	Δρmin = −0.26 e Å^−3
3 restraints

Special details

Geometry. 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
K1	0.49288 (2)	0.14562 (11)	0.92197 (2)	0.02776 (11)
C8A	0.33157 (6)	0.0488 (6)	0.79405 (9)	0.0382 (5)
H1	0.3110 (7)	0.112 (5)	0.8048 (9)	0.046*
C4A	0.38658 (5)	−0.1457 (5)	0.79545 (7)	0.0215 (4)
C5A	0.35047 (5)	−0.0397 (5)	0.73699 (7)	0.0222 (4)
C6A	0.35565 (5)	−0.0651 (4)	0.69240 (7)	0.0191 (4)
C2A	0.43006 (5)	−0.3043 (4)	0.77019 (7)	0.0181 (3)
N9A	0.37444 (5)	−0.0883 (4)	0.83135 (6)	0.0330 (4)
N7A	0.31527 (5)	0.0850 (4)	0.73722 (7)	0.0298 (4)
H2	0.2875 (7)	0.165 (5)	0.7066 (9)	0.036*
N1A	0.39695 (4)	−0.2106 (4)	0.71179 (6)	0.0201 (3)
N3A	0.42860 (4)	−0.2811 (4)	0.81505 (6)	0.0211 (3)
N2A	0.47146 (5)	−0.4254 (4)	0.78408 (7)	0.0239 (3)
H3	0.4904 (6)	−0.525 (5)	0.8189 (9)	0.029*
H4	0.4673 (6)	−0.535 (5)	0.7554 (9)	0.029*
O1A	0.32511 (4)	0.0363 (3)	0.63800 (5)	0.0239 (3)
O2W	0.45249 (4)	−0.3453 (4)	0.94558 (5)	0.0293 (3)
H5	0.4273 (6)	−0.292 (5)	0.9134 (8)	0.035*
H6	0.4461 (7)	−0.440 (5)	0.9641 (8)	0.035*
K2	0.26246 (2)	0.52549 (10)	0.57127 (2)	0.02487 (10)
C8B	0.11971 (6)	0.7421 (5)	0.54180 (8)	0.0241 (4)
H7	0.1220 (6)	0.642 (5)	0.5733 (8)	0.029*
C4B	0.09129 (5)	0.9999 (4)	0.46022 (7)	0.0167 (3)
C5B	0.13925 (5)	0.9364 (4)	0.49163 (7)	0.0177 (3)
C6B	0.16105 (5)	1.0478 (4)	0.46789 (7)	0.0175 (3)
C2B	0.08229 (5)	1.2700 (4)	0.38422 (7)	0.0163 (3)
N7B	0.15785 (4)	0.7706 (4)	0.54546 (6)	0.0229 (3)
N9B	0.07833 (4)	0.8728 (4)	0.49191 (6)	0.0211 (3)
N3B	0.06157 (4)	1.1685 (4)	0.40594 (5)	0.0173 (3)
N1B	0.12934 (4)	1.2117 (4)	0.41264 (6)	0.0182 (3)
H8	0.1395 (6)	1.290 (5)	0.3955 (8)	0.022*
N2B	0.05707 (5)	1.4302 (4)	0.33011 (6)	0.0223 (3)
H9	0.0322 (7)	1.521 (5)	0.3177 (8)	0.027*
H10	0.0735 (6)	1.539 (5)	0.3212 (8)	0.027*
O1B	0.20352 (3)	1.0181 (3)	0.49047 (5)	0.0237 (3)
O3W	0.22499 (4)	0.2984 (4)	0.63148 (6)	0.0410 (4)
H11	0.2039 (7)	0.482 (3)	0.6079 (9)	0.049*
H12	0.2090 (7)	0.093 (3)	0.6120 (9)	0.049*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
K1	0.0295 (2)	0.0294 (2)	0.0295 (2)	−0.00704 (16)	0.02116 (18)	−0.00482 (17)
C8A	0.0301 (10)	0.0605 (15)	0.0289 (10)	0.0124 (9)	0.0212 (9)	0.0042 (9)
C4A	0.0184 (8)	0.0276 (9)	0.0162 (8)	0.0000 (7)	0.0099 (7)	0.0000 (7)
C5A	0.0156 (8)	0.0289 (10)	0.0181 (8)	0.0018 (7)	0.0089 (7)	0.0012 (7)
C6A	0.0161 (8)	0.0193 (9)	0.0168 (8)	−0.0031 (6)	0.0082 (7)	−0.0005 (6)
C2A	0.0158 (7)	0.0184 (9)	0.0173 (8)	−0.0016 (6)	0.0093 (7)	0.0001 (7)
N9A	0.0264 (8)	0.0530 (11)	0.0218 (8)	0.0121 (7)	0.0164 (7)	0.0068 (7)
N7A	0.0199 (7)	0.0452 (10)	0.0223 (8)	0.0106 (7)	0.0126 (7)	0.0054 (7)
N1A	0.0165 (6)	0.0261 (8)	0.0152 (7)	−0.0001 (5)	0.0089 (6)	0.0020 (6)
N3A	0.0168 (6)	0.0292 (8)	0.0145 (7)	0.0024 (6)	0.0086 (6)	0.0023 (6)
N2A	0.0185 (7)	0.0344 (9)	0.0168 (7)	0.0062 (6)	0.0104 (6)	0.0040 (6)
O1A	0.0193 (6)	0.0301 (7)	0.0138 (6)	0.0022 (5)	0.0066 (5)	0.0054 (5)
O2W	0.0223 (6)	0.0433 (8)	0.0222 (7)	0.0010 (6)	0.0142 (5)	0.0094 (6)
K2	0.02199 (18)	0.0246 (2)	0.0230 (2)	0.00140 (15)	0.01204 (16)	0.00258 (15)
C8B	0.0260 (9)	0.0277 (10)	0.0205 (9)	−0.0003 (7)	0.0158 (8)	0.0029 (7)
C4B	0.0172 (7)	0.0175 (8)	0.0160 (8)	−0.0020 (6)	0.0110 (7)	−0.0036 (6)
C5B	0.0162 (7)	0.0198 (9)	0.0151 (8)	−0.0001 (6)	0.0091 (7)	0.0001 (6)
C6B	0.0151 (8)	0.0174 (8)	0.0176 (8)	−0.0007 (6)	0.0093 (7)	−0.0033 (6)
C2B	0.0141 (7)	0.0176 (8)	0.0148 (8)	−0.0009 (6)	0.0081 (7)	−0.0037 (6)
N7B	0.0217 (7)	0.0258 (8)	0.0190 (7)	0.0015 (6)	0.0119 (6)	0.0037 (6)
N9B	0.0214 (7)	0.0255 (8)	0.0200 (7)	−0.0008 (6)	0.0148 (6)	0.0013 (6)
N3B	0.0143 (6)	0.0221 (7)	0.0152 (7)	−0.0004 (5)	0.0093 (6)	−0.0009 (6)
N1B	0.0144 (6)	0.0245 (8)	0.0164 (7)	−0.0003 (5)	0.0102 (6)	0.0023 (6)
N2B	0.0140 (7)	0.0320 (9)	0.0213 (7)	0.0044 (6)	0.0115 (6)	0.0084 (6)
O1B	0.0122 (5)	0.0333 (7)	0.0217 (6)	0.0018 (5)	0.0090 (5)	0.0030 (5)
O3W	0.0239 (7)	0.0380 (9)	0.0337 (8)	0.0050 (6)	0.0057 (6)	0.0043 (6)

Geometric parameters (Å, º)

K1—O2W	2.7441 (14)	O1A—K2^v	2.6873 (12)
K1—O2W^i	2.7933 (14)	O2W—H5	0.811 (15)
K1—N3A	2.9093 (15)	O2W—H6	0.795 (16)
K1—N3B^ii	2.9186 (13)	K2—O1B	2.6978 (12)
K1—N9B^ii	3.0424 (15)	K2—O1B^v	2.7382 (13)
K1—O2W^iii	3.0583 (14)	K2—O1B^vi	2.7459 (13)
K1—N9B^iv	3.1320 (14)	K2—O3W	2.9443 (16)
K1—N3A^i	3.2646 (14)	K2—C6B^v	3.4530 (16)
K1—C4B^ii	3.3157 (16)	K2—K2^i	3.8697 (2)
K1—C4A	3.3982 (18)	K2—K2^v	3.8697 (2)
K1—N9A	3.4582 (17)	K2—K2^vi	3.9809 (8)
K1—K1^i	3.8697 (2)	K2—K2^vii	4.1682 (8)
K1—H5	2.82 (2)	K2—H11	2.93 (2)
C8A—N9A	1.320 (2)	C8B—N7B	1.335 (2)
C8A—N7A	1.340 (2)	C8B—N9B	1.353 (2)
C8A—H1	1.01 (2)	C8B—H7	0.937 (19)
C4A—N3A	1.359 (2)	C4B—N9B	1.359 (2)
C4A—N9A	1.376 (2)	C4B—N3B	1.369 (2)
C4A—C5A	1.378 (2)	C4B—C5B	1.389 (2)
C5A—N7A	1.379 (2)	C5B—N7B	1.386 (2)
C5A—C6A	1.413 (2)	C5B—C6B	1.408 (2)
C6A—O1A	1.2704 (19)	C6B—O1B	1.2489 (18)
C6A—N1A	1.354 (2)	C6B—N1B	1.384 (2)
C6A—K2^v	3.3296 (17)	C2B—N3B	1.3121 (19)
C2A—N3A	1.326 (2)	C2B—N2B	1.349 (2)
C2A—N1A	1.348 (2)	C2B—N1B	1.3728 (19)
C2A—N2A	1.378 (2)	N1B—H8	0.840 (18)
N7A—H2	0.871 (19)	N2B—H9	0.815 (19)
N2A—H3	0.862 (19)	N2B—H10	0.89 (2)
N2A—H4	0.85 (2)	O3W—H11	0.945 (12)
O1A—K2	2.6264 (12)	O3W—H12	0.933 (13)
O2W—K1—O2W^i	88.66 (4)	K1^iii—O2W—H6	61.4 (15)
O2W—K1—N3A	70.62 (4)	H5—O2W—H6	106 (2)
O2W^i—K1—N3A	117.41 (4)	O1A—K2—O1A^i	93.47 (4)
O2W—K1—N3B^ii	149.66 (4)	O1A—K2—O1B	169.29 (4)
O2W^i—K1—N3B^ii	120.43 (4)	O1A^i—K2—O1B	86.72 (4)
N3A—K1—N3B^ii	99.79 (4)	O1A—K2—O1B^v	87.10 (4)
O2W—K1—N9B^ii	138.50 (4)	O1A^i—K2—O1B^v	169.44 (4)
O2W^i—K1—N9B^ii	83.53 (4)	O1B—K2—O1B^v	90.77 (4)
N3A—K1—N9B^ii	147.30 (4)	O1A—K2—O1B^vi	83.28 (4)
N3B^ii—K1—N9B^ii	47.82 (4)	O1A^i—K2—O1B^vi	88.52 (4)
O2W—K1—O2W^iii	83.95 (4)	O1B—K2—O1B^vi	86.02 (4)
O2W^i—K1—O2W^iii	63.03 (4)	O1B^v—K2—O1B^vi	81.06 (4)
N3A—K1—O2W^iii	154.43 (4)	O1A—K2—O3W	82.69 (4)
N3B^ii—K1—O2W^iii	100.94 (4)	O1A^i—K2—O3W	107.78 (4)
N9B^ii—K1—O2W^iii	56.25 (4)	O1B—K2—O3W	107.47 (4)
O2W—K1—N9B^iv	82.66 (4)	O1B^v—K2—O3W	82.76 (4)
O2W^i—K1—N9B^iv	139.63 (4)	O1B^vi—K2—O3W	159.05 (4)
N3A—K1—N9B^iv	96.67 (4)	O1A—K2—C6A^i	75.32 (4)
N3B^ii—K1—N9B^iv	69.65 (4)	O1A^i—K2—C6A^i	21.11 (4)
N9B^ii—K1—N9B^iv	77.61 (3)	O1B—K2—C6A^i	106.56 (4)
O2W^iii—K1—N9B^iv	76.84 (4)	O1B^v—K2—C6A^i	162.42 (4)
O2W—K1—N3A^i	121.66 (4)	O1B^vi—K2—C6A^i	96.92 (4)
O2W^i—K1—N3A^i	64.80 (4)	O3W—K2—C6A^i	94.48 (4)
N3A—K1—N3A^i	77.39 (3)	O1A—K2—C6B^v	101.48 (4)
N3B^ii—K1—N3A^i	81.93 (4)	O1A^i—K2—C6B^v	164.89 (4)
N9B^ii—K1—N3A^i	91.37 (4)	O1B—K2—C6B^v	79.00 (4)
O2W^iii—K1—N3A^i	120.29 (4)	O1B^v—K2—C6B^v	19.17 (3)
N9B^iv—K1—N3A^i	149.64 (4)	O1B^vi—K2—C6B^v	95.31 (4)
O2W—K1—C4B^ii	147.82 (4)	O3W—K2—C6B^v	72.42 (4)
O2W^i—K1—C4B^ii	104.97 (4)	C6A^i—K2—C6B^v	166.88 (4)
N3A—K1—C4B^ii	123.99 (4)	O1A—K2—K2^i	136.12 (3)
N3B^ii—K1—C4B^ii	24.31 (4)	O1A^i—K2—K2^i	42.65 (2)
N9B^ii—K1—C4B^ii	24.19 (4)	O1B—K2—K2^i	45.04 (3)
O2W^iii—K1—C4B^ii	76.98 (4)	O1B^v—K2—K2^i	135.81 (3)
N9B^iv—K1—C4B^ii	67.98 (4)	O1B^vi—K2—K2^i	93.53 (3)
N3A^i—K1—C4B^ii	90.45 (4)	O3W—K2—K2^i	107.36 (3)
O2W—K1—C4A	66.78 (4)	C6A^i—K2—K2^i	61.58 (3)
O2W^i—K1—C4A	94.15 (4)	C6B^v—K2—K2^i	122.36 (3)
N3A—K1—C4A	23.28 (4)	O1A—K2—K2^v	43.88 (3)
N3B^ii—K1—C4A	115.17 (4)	O1A^i—K2—K2^v	137.35 (3)
N9B^ii—K1—C4A	154.24 (4)	O1B—K2—K2^v	134.96 (3)
O2W^iii—K1—C4A	143.75 (4)	O1B^v—K2—K2^v	44.19 (3)
N9B^iv—K1—C4A	117.71 (4)	O1B^vi—K2—K2^v	86.48 (3)
N3A^i—K1—C4A	64.82 (4)	O3W—K2—K2^v	72.63 (3)
C4B^ii—K1—C4A	138.60 (4)	C6A^i—K2—K2^v	118.42 (3)
O2W—K1—N9A	52.52 (4)	C6B^v—K2—K2^v	57.63 (3)
O2W^i—K1—N9A	76.40 (4)	K2^i—K2—K2^v	180.0
N3A—K1—N9A	43.73 (4)	O1A—K2—K2^vi	125.81 (3)
N3B^ii—K1—N9A	137.43 (4)	O1A^i—K2—K2^vi	86.75 (3)
N9B^ii—K1—N9A	157.24 (4)	O1B—K2—K2^vi	43.48 (3)
O2W^iii—K1—N9A	120.77 (4)	O1B^v—K2—K2^vi	84.38 (3)
N9B^iv—K1—N9A	124.91 (4)	O1B^vi—K2—K2^vi	42.53 (3)
N3A^i—K1—N9A	70.51 (4)	O3W—K2—K2^vi	147.96 (3)
C4B^ii—K1—N9A	158.54 (4)	C6A^i—K2—K2^vi	106.03 (3)
C4A—K1—N9A	23.14 (4)	C6B^v—K2—K2^vi	86.25 (3)
O2W—K1—K1^i	133.81 (3)	K2^i—K2—K2^vi	64.121 (12)
O2W^i—K1—K1^i	45.15 (3)	K2^v—K2—K2^vi	115.881 (11)
N3A—K1—K1^i	124.58 (3)	O1A—K2—K2^vii	83.67 (3)
N3B^ii—K1—K1^i	75.74 (3)	O1A^i—K2—K2^vii	128.96 (3)
N9B^ii—K1—K1^i	52.23 (3)	O1B—K2—K2^vii	87.88 (3)
O2W^iii—K1—K1^i	75.37 (3)	O1B^v—K2—K2^vii	40.60 (3)
N9B^iv—K1—K1^i	129.84 (3)	O1B^vi—K2—K2^vii	40.46 (3)
N3A^i—K1—K1^i	47.20 (3)	O3W—K2—K2^vii	122.17 (3)
C4B^ii—K1—K1^i	65.56 (3)	C6A^i—K2—K2^vii	134.88 (3)
C4A—K1—K1^i	109.38 (3)	C6B^v—K2—K2^vii	55.98 (3)
N9A—K1—K1^i	105.17 (3)	K2^i—K2—K2^vii	120.766 (11)
O2W—K1—H5	16.7 (3)	K2^v—K2—K2^vii	59.237 (11)
O2W^i—K1—H5	83.8 (4)	K2^vi—K2—K2^vii	56.644 (12)
N3A—K1—H5	59.8 (4)	O1A—K2—H11	101.2 (3)
N3B^ii—K1—H5	154.9 (4)	O1A^i—K2—H11	105.7 (4)
N9B^ii—K1—H5	152.2 (4)	O1B—K2—H11	89.1 (3)
O2W^iii—K1—H5	96.0 (4)	O1B^v—K2—H11	84.4 (4)
N9B^iv—K1—H5	96.7 (4)	O1B^vi—K2—H11	164.6 (4)
N3A^i—K1—H5	105.4 (3)	O3W—K2—H11	18.5 (2)
C4B^ii—K1—H5	164.1 (3)	C6A^i—K2—H11	98.5 (4)
C4A—K1—H5	51.5 (3)	C6B^v—K2—H11	69.4 (4)
N9A—K1—H5	35.8 (3)	K2^i—K2—H11	93.3 (3)
K1^i—K1—H5	127.0 (4)	K2^v—K2—H11	86.7 (3)
N9A—C8A—N7A	113.85 (17)	K2^vi—K2—H11	130.8 (3)
N9A—C8A—H1	125.4 (11)	K2^vii—K2—H11	124.9 (4)
N7A—C8A—H1	120.7 (11)	N7B—C8B—N9B	117.29 (15)
N3A—C4A—N9A	124.90 (14)	N7B—C8B—H7	121.0 (11)
N3A—C4A—C5A	124.72 (15)	N9B—C8B—H7	121.7 (11)
N9A—C4A—C5A	110.37 (14)	N9B—C4B—N3B	124.91 (13)
N3A—C4A—K1	57.74 (8)	N9B—C4B—C5B	109.69 (14)
N9A—C4A—K1	80.88 (9)	N3B—C4B—C5B	125.39 (15)
C5A—C4A—K1	139.10 (12)	N9B—C4B—K1^viii	66.56 (8)
C4A—C5A—N7A	105.64 (15)	N3B—C4B—K1^viii	61.37 (8)
C4A—C5A—C6A	120.33 (14)	C5B—C4B—K1^viii	160.33 (11)
N7A—C5A—C6A	134.01 (15)	N7B—C5B—C4B	108.84 (14)
O1A—C6A—N1A	120.52 (15)	N7B—C5B—C6B	130.98 (14)
O1A—C6A—C5A	124.89 (14)	C4B—C5B—C6B	120.15 (14)
N1A—C6A—C5A	114.59 (14)	O1B—C6B—N1B	119.41 (15)
O1A—C6A—K2^v	49.64 (8)	O1B—C6B—C5B	128.45 (15)
N1A—C6A—K2^v	111.13 (10)	N1B—C6B—C5B	112.13 (13)
C5A—C6A—K2^v	109.86 (10)	O1B—C6B—K2^i	46.05 (8)
N3A—C2A—N1A	128.98 (14)	N1B—C6B—K2^i	113.21 (10)
N3A—C2A—N2A	117.39 (14)	C5B—C6B—K2^i	112.16 (10)
N1A—C2A—N2A	113.55 (15)	N3B—C2B—N2B	120.51 (13)
C8A—N9A—C4A	103.96 (14)	N3B—C2B—N1B	123.62 (14)
C8A—N9A—K1	140.67 (15)	N2B—C2B—N1B	115.82 (14)
C4A—N9A—K1	75.99 (9)	C8B—N7B—C5B	101.92 (12)
C8A—N7A—C5A	106.18 (14)	C8B—N9B—C4B	102.24 (13)
C8A—N7A—H2	126.2 (13)	C8B—N9B—K1^viii	155.66 (11)
C5A—N7A—H2	127.5 (13)	C4B—N9B—K1^viii	89.25 (9)
C2A—N1A—C6A	120.22 (14)	C8B—N9B—K1^ix	115.02 (11)
C2A—N3A—C4A	111.09 (13)	C4B—N9B—K1^ix	115.74 (10)
C2A—N3A—K1	123.85 (10)	K1^viii—N9B—K1^ix	77.60 (3)
C4A—N3A—K1	98.99 (10)	C2B—N3B—C4B	113.85 (12)
C2A—N3A—K1^v	114.61 (10)	C2B—N3B—K1^viii	144.90 (10)
C4A—N3A—K1^v	126.59 (10)	C4B—N3B—K1^viii	94.32 (9)
K1—N3A—K1^v	77.39 (3)	C2B—N1B—C6B	124.84 (14)
C2A—N2A—H3	114.1 (13)	C2B—N1B—H8	116.6 (12)
C2A—N2A—H4	113.9 (12)	C6B—N1B—H8	118.5 (12)
H3—N2A—H4	114.4 (18)	C2B—N2B—H9	116.8 (14)
C6A—O1A—K2	142.38 (11)	C2B—N2B—H10	117.1 (11)
C6A—O1A—K2^v	109.25 (10)	H9—N2B—H10	116.1 (18)
K2—O1A—K2^v	93.47 (4)	C6B—O1B—K2	123.86 (10)
K1—O2W—K1^v	88.66 (4)	C6B—O1B—K2^i	114.77 (10)
K1—O2W—K1^iii	96.05 (4)	K2—O1B—K2^i	90.77 (3)
K1^v—O2W—K1^iii	116.97 (4)	C6B—O1B—K2^vi	126.62 (10)
K1—O2W—H5	86.7 (15)	K2—O1B—K2^vi	93.98 (4)
K1^v—O2W—H5	107.0 (15)	K2^i—O1B—K2^vi	98.94 (4)
K1^iii—O2W—H5	135.9 (15)	K2—O3W—H11	80.0 (14)
K1—O2W—H6	157.0 (16)	K2—O3W—H12	104.5 (14)
K1^v—O2W—H6	105.3 (16)	H11—O3W—H12	107.5 (14)
N3A—C4A—C5A—N7A	−178.91 (16)	N3B—C4B—C5B—N7B	178.01 (15)
N9A—C4A—C5A—N7A	−0.2 (2)	K1^viii—C4B—C5B—N7B	74.1 (4)
K1—C4A—C5A—N7A	−99.97 (18)	N9B—C4B—C5B—C6B	−179.38 (15)
N3A—C4A—C5A—C6A	−0.5 (3)	N3B—C4B—C5B—C6B	−0.1 (2)
N9A—C4A—C5A—C6A	178.23 (16)	K1^viii—C4B—C5B—C6B	−104.1 (3)
K1—C4A—C5A—C6A	78.4 (2)	N7B—C5B—C6B—O1B	0.9 (3)
C4A—C5A—C6A—O1A	−177.53 (16)	C4B—C5B—C6B—O1B	178.57 (16)
N7A—C5A—C6A—O1A	0.3 (3)	N7B—C5B—C6B—N1B	−178.49 (16)
C4A—C5A—C6A—N1A	2.5 (2)	C4B—C5B—C6B—N1B	−0.8 (2)
N7A—C5A—C6A—N1A	−179.62 (18)	N7B—C5B—C6B—K2^i	−49.8 (2)
C4A—C5A—C6A—K2^v	128.46 (15)	C4B—C5B—C6B—K2^i	127.87 (13)
N7A—C5A—C6A—K2^v	−53.7 (2)	N9B—C8B—N7B—C5B	−0.5 (2)
N7A—C8A—N9A—C4A	−0.2 (3)	C4B—C5B—N7B—C8B	1.01 (18)
N7A—C8A—N9A—K1	84.6 (2)	C6B—C5B—N7B—C8B	178.89 (17)
N3A—C4A—N9A—C8A	178.96 (18)	N7B—C8B—N9B—C4B	−0.2 (2)
C5A—C4A—N9A—C8A	0.2 (2)	N7B—C8B—N9B—K1^viii	−116.8 (2)
K1—C4A—N9A—C8A	139.42 (15)	N7B—C8B—N9B—K1^ix	126.06 (14)
N3A—C4A—N9A—K1	39.54 (16)	N3B—C4B—N9B—C8B	−178.39 (16)
C5A—C4A—N9A—K1	−139.20 (15)	C5B—C4B—N9B—C8B	0.86 (18)
N9A—C8A—N7A—C5A	0.1 (3)	K1^viii—C4B—N9B—C8B	−158.36 (13)
C4A—C5A—N7A—C8A	0.0 (2)	N3B—C4B—N9B—K1^viii	−20.03 (16)
C6A—C5A—N7A—C8A	−178.0 (2)	C5B—C4B—N9B—K1^viii	159.22 (12)
N3A—C2A—N1A—C6A	1.3 (3)	N3B—C4B—N9B—K1^ix	55.81 (18)
N2A—C2A—N1A—C6A	−175.58 (15)	C5B—C4B—N9B—K1^ix	−124.94 (11)
O1A—C6A—N1A—C2A	177.20 (15)	K1^viii—C4B—N9B—K1^ix	75.84 (6)
C5A—C6A—N1A—C2A	−2.8 (2)	N2B—C2B—N3B—C4B	177.93 (14)
K2^v—C6A—N1A—C2A	−128.12 (13)	N1B—C2B—N3B—C4B	0.5 (2)
N1A—C2A—N3A—C4A	0.8 (3)	N2B—C2B—N3B—K1^viii	−41.5 (2)
N2A—C2A—N3A—C4A	177.58 (15)	N1B—C2B—N3B—K1^viii	141.01 (14)
N1A—C2A—N3A—K1	−116.56 (16)	N9B—C4B—N3B—C2B	179.49 (15)
N2A—C2A—N3A—K1	60.18 (19)	C5B—C4B—N3B—C2B	0.4 (2)
N1A—C2A—N3A—K1^v	152.41 (14)	K1^viii—C4B—N3B—C2B	158.51 (14)
N2A—C2A—N3A—K1^v	−30.85 (18)	N9B—C4B—N3B—K1^viii	20.98 (16)
N9A—C4A—N3A—C2A	−179.73 (17)	C5B—C4B—N3B—K1^viii	−158.15 (15)
C5A—C4A—N3A—C2A	−1.2 (2)	N3B—C2B—N1B—C6B	−1.6 (2)
K1—C4A—N3A—C2A	−131.71 (15)	N2B—C2B—N1B—C6B	−179.17 (15)
N9A—C4A—N3A—K1	−48.02 (19)	O1B—C6B—N1B—C2B	−177.79 (15)
C5A—C4A—N3A—K1	130.55 (16)	C5B—C6B—N1B—C2B	1.6 (2)
N9A—C4A—N3A—K1^v	32.9 (2)	K2^i—C6B—N1B—C2B	−126.48 (13)
C5A—C4A—N3A—K1^v	−148.53 (14)	N1B—C6B—O1B—K2	−156.01 (11)
K1—C4A—N3A—K1^v	80.92 (9)	C5B—C6B—O1B—K2	24.7 (2)
N1A—C6A—O1A—K2	−143.31 (14)	K2^i—C6B—O1B—K2	109.12 (12)
C5A—C6A—O1A—K2	36.7 (3)	N1B—C6B—O1B—K2^i	94.87 (15)
K2^v—C6A—O1A—K2	123.94 (17)	C5B—C6B—O1B—K2^i	−84.46 (18)
N1A—C6A—O1A—K2^v	92.75 (15)	N1B—C6B—O1B—K2^vi	−28.9 (2)
C5A—C6A—O1A—K2^v	−87.19 (17)	C5B—C6B—O1B—K2^vi	151.74 (13)
N9B—C4B—C5B—N7B	−1.23 (18)	K2^i—C6B—O1B—K2^vi	−123.80 (14)

Symmetry codes: (i) x, y+1, z; (ii) x+1/2, −y+3/2, z+1/2; (iii) −x+1, −y, −z+2; (iv) x+1/2, −y+1/2, z+1/2; (v) x, y−1, z; (vi) −x+1/2, −y+3/2, −z+1; (vii) −x+1/2, −y+1/2, −z+1; (viii) x−1/2, −y+3/2, z−1/2; (ix) x−1/2, −y+1/2, z−1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N9A	0.81 (2)	2.02 (2)	2.8179 (19)	166 (2)
N7A—H2···O3W	0.871 (19)	1.962 (19)	2.8285 (19)	172.6 (19)
O3W—H11···N7B	0.95 (1)	1.86 (1)	2.7793 (19)	165 (2)
N2A—H3···N3B^iv	0.862 (19)	2.242 (19)	3.044 (2)	154.8 (17)
N1B—H8···O1A^vi	0.840 (18)	2.155 (19)	2.9893 (18)	172.1 (16)
O3W—H12···N7B^v	0.93 (1)	2.03 (2)	2.925 (2)	159 (2)

Symmetry codes: (iv) x+1/2, −y+1/2, z+1/2; (v) x, y−1, z; (vi) −x+1/2, −y+3/2, −z+1.

potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate (300K)

Crystal data

C10H12K2N10O4	F(000) = 1696
Mr = 414.50	Dx = 1.751 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 36.591 (3) Å	Cell parameters from 7120 reflections
b = 3.8847 (2) Å	θ = 2.8–28.0°
c = 28.759 (3) Å	µ = 0.65 mm^−1
β = 129.719 (15)°	T = 300 K
V = 3144.4 (7) Å^3	Needle, colourless
Z = 8	0.4 × 0.1 × 0.03 mm

Data collection

Xcalibur, Ruby, Gemini ultra diffractometer	4189 independent reflections
Radiation source: fine-focus sealed X-ray tube, Enhance (Mo) X-ray Source	2632 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.063
Detector resolution: 10.3457 pixels mm^-1	θmax = 29.5°, θmin = 2.2°
ω scans	h = −50→49
Absorption correction: multi-scan CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −5→5
Tmin = 0.833, Tmax = 1.000	l = −39→37
26811 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.035	Hydrogen site location: difference Fourier map
wR(F^2) = 0.077	Only H-atom coordinates refined
S = 0.87	w = 1/[σ^2(Fo^2) + (0.041P)^2] where P = (Fo^2 + 2Fc^2)/3
4189 reflections	(Δ/σ)max = 0.001
271 parameters	Δρmax = 0.31 e Å^−3
3 restraints	Δρmin = −0.29 e Å^−3

Special details

Geometry. 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
K1	0.49288 (2)	0.14562 (12)	0.92182 (2)	0.03421 (12)
C8A	0.33165 (7)	0.0501 (7)	0.79376 (9)	0.0466 (6)
H1	0.3119 (8)	0.114 (6)	0.8049 (9)	0.056*
C4A	0.38665 (6)	−0.1435 (5)	0.79536 (7)	0.0263 (4)
C5A	0.35046 (5)	−0.0387 (5)	0.73685 (7)	0.0261 (4)
C6A	0.35562 (5)	−0.0648 (4)	0.69244 (7)	0.0227 (4)
C2A	0.42993 (5)	−0.3030 (4)	0.76998 (7)	0.0215 (4)
N9A	0.37445 (5)	−0.0865 (5)	0.83115 (7)	0.0395 (4)
N7A	0.31539 (5)	0.0860 (5)	0.73722 (7)	0.0361 (4)
H2	0.2878 (7)	0.164 (5)	0.7068 (9)	0.043*
N1A	0.39680 (4)	−0.2091 (4)	0.71169 (6)	0.0239 (3)
N3A	0.42856 (4)	−0.2793 (4)	0.81485 (6)	0.0254 (3)
N2A	0.47122 (5)	−0.4243 (4)	0.78391 (7)	0.0290 (4)
H3	0.4896 (7)	−0.523 (5)	0.8185 (9)	0.035*
H4	0.4674 (6)	−0.534 (5)	0.7550 (9)	0.035*
O1A	0.32507 (4)	0.0369 (3)	0.63803 (5)	0.0286 (3)
O2W	0.45245 (4)	−0.3458 (4)	0.94549 (6)	0.0363 (3)
H5	0.4267 (6)	−0.300 (6)	0.9129 (8)	0.044*
H6	0.4452 (7)	−0.435 (6)	0.9640 (9)	0.044*
K2	0.26246 (2)	0.52594 (10)	0.57129 (2)	0.03006 (12)
C8B	0.11975 (6)	0.7425 (5)	0.54155 (8)	0.0296 (4)
H7	0.1216 (6)	0.648 (5)	0.5722 (9)	0.036*
C4B	0.09142 (5)	1.0006 (4)	0.46020 (7)	0.0201 (3)
C5B	0.13928 (5)	0.9363 (4)	0.49159 (7)	0.0211 (4)
C6B	0.16115 (5)	1.0479 (4)	0.46800 (7)	0.0208 (4)
C2B	0.08238 (5)	1.2701 (4)	0.38443 (7)	0.0198 (4)
N7B	0.15784 (5)	0.7709 (4)	0.54532 (6)	0.0274 (3)
N9B	0.07847 (5)	0.8742 (4)	0.49186 (6)	0.0254 (3)
N3B	0.06163 (4)	1.1684 (4)	0.40606 (6)	0.0208 (3)
N1B	0.12942 (4)	1.2114 (4)	0.41278 (6)	0.0218 (3)
H8	0.1392 (6)	1.289 (5)	0.3959 (8)	0.026*
N2B	0.05720 (5)	1.4302 (4)	0.33032 (7)	0.0268 (4)
H9	0.0326 (7)	1.522 (5)	0.3177 (9)	0.032*
H10	0.0740 (6)	1.536 (5)	0.3214 (8)	0.032*
O1B	0.20352 (4)	1.0182 (3)	0.49051 (5)	0.0286 (3)
O3W	0.22480 (4)	0.3000 (4)	0.63164 (6)	0.0496 (4)
H11	0.2045 (7)	0.483 (3)	0.6075 (10)	0.060*
H12	0.2091 (7)	0.095 (3)	0.6135 (10)	0.060*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
K1	0.0364 (2)	0.0364 (2)	0.0358 (2)	−0.00874 (18)	0.0259 (2)	−0.00588 (19)
C8A	0.0349 (11)	0.0752 (17)	0.0352 (12)	0.0157 (11)	0.0249 (10)	0.0053 (11)
C4A	0.0230 (8)	0.0329 (10)	0.0196 (8)	0.0003 (7)	0.0120 (7)	0.0013 (8)
C5A	0.0197 (8)	0.0336 (11)	0.0215 (9)	0.0023 (7)	0.0116 (7)	0.0020 (7)
C6A	0.0187 (8)	0.0238 (10)	0.0189 (9)	−0.0042 (6)	0.0090 (7)	−0.0009 (7)
C2A	0.0192 (8)	0.0221 (9)	0.0199 (8)	−0.0021 (7)	0.0109 (7)	0.0002 (7)
N9A	0.0326 (8)	0.0634 (12)	0.0248 (8)	0.0147 (8)	0.0194 (7)	0.0084 (8)
N7A	0.0248 (8)	0.0554 (12)	0.0256 (9)	0.0137 (7)	0.0149 (7)	0.0075 (8)
N1A	0.0205 (7)	0.0297 (8)	0.0190 (7)	0.0005 (6)	0.0115 (6)	0.0023 (6)
N3A	0.0209 (7)	0.0339 (9)	0.0183 (7)	0.0029 (6)	0.0111 (6)	0.0022 (6)
N2A	0.0220 (7)	0.0418 (10)	0.0207 (8)	0.0072 (7)	0.0124 (7)	0.0044 (7)
O1A	0.0234 (6)	0.0353 (7)	0.0168 (6)	0.0030 (5)	0.0080 (5)	0.0057 (5)
O2W	0.0280 (7)	0.0526 (9)	0.0276 (7)	−0.0005 (6)	0.0174 (6)	0.0099 (7)
K2	0.0266 (2)	0.0296 (2)	0.0280 (2)	0.00176 (16)	0.01464 (18)	0.00339 (17)
C8B	0.0321 (10)	0.0329 (11)	0.0259 (10)	0.0003 (8)	0.0195 (9)	0.0048 (8)
C4B	0.0213 (8)	0.0213 (9)	0.0189 (8)	−0.0017 (7)	0.0134 (7)	−0.0030 (7)
C5B	0.0188 (8)	0.0230 (9)	0.0184 (8)	−0.0002 (6)	0.0105 (7)	0.0002 (7)
C6B	0.0181 (8)	0.0214 (9)	0.0201 (8)	−0.0012 (6)	0.0109 (7)	−0.0036 (7)
C2B	0.0178 (8)	0.0208 (9)	0.0182 (8)	−0.0012 (6)	0.0103 (7)	−0.0036 (7)
N7B	0.0252 (7)	0.0314 (9)	0.0226 (8)	0.0028 (6)	0.0139 (6)	0.0056 (6)
N9B	0.0247 (7)	0.0312 (9)	0.0239 (8)	−0.0003 (6)	0.0172 (7)	0.0020 (6)
N3B	0.0175 (6)	0.0273 (8)	0.0188 (7)	0.0000 (6)	0.0121 (6)	−0.0003 (6)
N1B	0.0184 (7)	0.0299 (9)	0.0190 (7)	−0.0001 (6)	0.0128 (6)	0.0026 (6)
N2B	0.0187 (7)	0.0373 (10)	0.0251 (8)	0.0059 (6)	0.0142 (7)	0.0104 (7)
O1B	0.0154 (6)	0.0403 (8)	0.0261 (7)	0.0031 (5)	0.0115 (5)	0.0041 (6)
O3W	0.0300 (7)	0.0462 (10)	0.0404 (9)	0.0058 (6)	0.0075 (6)	0.0058 (7)

Geometric parameters (Å, º)

K1—O2W	2.7538 (15)	O1A—K2^v	2.6931 (13)
K1—O2W^i	2.8004 (16)	O2W—H5	0.819 (16)
K1—N3A	2.9110 (16)	O2W—H6	0.808 (17)
K1—N3B^ii	2.9178 (14)	K2—O1B	2.7022 (13)
K1—N9B^ii	3.0469 (16)	K2—O1B^v	2.7449 (14)
K1—O2W^iii	3.0678 (16)	K2—O1B^vi	2.7508 (13)
K1—N9B^iv	3.1435 (15)	K2—O3W	2.9559 (18)
K1—N3A^i	3.2771 (15)	K2—C6B^v	3.4555 (17)
K1—C4B^ii	3.3201 (17)	K2—K2^i	3.8847 (2)
K1—C4A	3.3956 (19)	K2—K2^v	3.8847 (2)
K1—N9A	3.4567 (18)	K2—K2^vi	3.9874 (9)
K1—K1^v	3.8846 (2)	K2—K2^vii	4.1791 (9)
K1—H5	2.85 (2)	K2—H11	2.90 (2)
C8A—N9A	1.318 (3)	C8B—N7B	1.332 (2)
C8A—N7A	1.335 (3)	C8B—N9B	1.351 (2)
C8A—H1	0.99 (2)	C8B—H7	0.92 (2)
C4A—N3A	1.359 (2)	C4B—N9B	1.359 (2)
C4A—N9A	1.377 (2)	C4B—N3B	1.367 (2)
C4A—C5A	1.379 (2)	C4B—C5B	1.387 (2)
C5A—N7A	1.378 (2)	C5B—N7B	1.386 (2)
C5A—C6A	1.409 (2)	C5B—C6B	1.408 (2)
C6A—O1A	1.2722 (19)	C6B—O1B	1.2465 (19)
C6A—N1A	1.351 (2)	C6B—N1B	1.384 (2)
C6A—K2^v	3.3328 (17)	C2B—N3B	1.313 (2)
C2A—N3A	1.326 (2)	C2B—N2B	1.351 (2)
C2A—N1A	1.347 (2)	C2B—N1B	1.373 (2)
C2A—N2A	1.376 (2)	N1B—H8	0.821 (19)
N7A—H2	0.86 (2)	N2B—H9	0.809 (19)
N2A—H3	0.86 (2)	N2B—H10	0.90 (2)
N2A—H4	0.86 (2)	O3W—H11	0.938 (13)
O1A—K2	2.6310 (12)	O3W—H12	0.925 (13)
O2W—K1—O2W^i	88.75 (4)	K1^iii—O2W—H6	61.1 (16)
O2W—K1—N3A	70.67 (4)	H5—O2W—H6	103 (2)
O2W^i—K1—N3A	117.45 (4)	O1A—K2—O1A^i	93.71 (4)
O2W—K1—N3B^ii	149.63 (5)	O1A—K2—O1B	169.33 (4)
O2W^i—K1—N3B^ii	120.33 (5)	O1A^i—K2—O1B	86.51 (4)
N3A—K1—N3B^ii	99.86 (4)	O1A—K2—O1B^v	86.88 (4)
O2W—K1—N9B^ii	138.47 (4)	O1A^i—K2—O1B^v	169.48 (4)
O2W^i—K1—N9B^ii	83.51 (4)	O1B—K2—O1B^v	90.98 (4)
N3A—K1—N9B^ii	147.25 (4)	O1A—K2—O1B^vi	83.32 (4)
N3B^ii—K1—N9B^ii	47.70 (4)	O1A^i—K2—O1B^vi	88.64 (4)
O2W—K1—O2W^iii	83.95 (4)	O1B—K2—O1B^vi	86.02 (4)
O2W^i—K1—O2W^iii	62.91 (5)	O1B^v—K2—O1B^vi	80.99 (4)
N3A—K1—O2W^iii	154.48 (4)	O1A—K2—O3W	82.68 (4)
N3B^ii—K1—O2W^iii	100.88 (4)	O1A^i—K2—O3W	107.69 (4)
N9B^ii—K1—O2W^iii	56.27 (4)	O1B—K2—O3W	107.43 (4)
O2W—K1—N9B^iv	82.47 (4)	O1B^v—K2—O3W	82.80 (4)
O2W^i—K1—N9B^iv	139.66 (4)	O1B^vi—K2—O3W	159.09 (5)
N3A—K1—N9B^iv	96.57 (4)	O1A—K2—C6A^i	75.50 (4)
N3B^ii—K1—N9B^iv	69.74 (4)	O1A^i—K2—C6A^i	21.15 (4)
N9B^ii—K1—N9B^iv	77.72 (3)	O1B—K2—C6A^i	106.40 (4)
O2W^iii—K1—N9B^iv	77.00 (4)	O1B^v—K2—C6A^i	162.38 (4)
O2W—K1—N3A^i	121.85 (4)	O1B^vi—K2—C6A^i	97.03 (4)
O2W^i—K1—N3A^i	64.74 (4)	O3W—K2—C6A^i	94.41 (4)
N3A—K1—N3A^i	77.52 (3)	O1A—K2—C6B^v	101.23 (4)
N3B^ii—K1—N3A^i	81.87 (4)	O1A^i—K2—C6B^v	164.90 (4)
N9B^ii—K1—N3A^i	91.23 (4)	O1B—K2—C6B^v	79.22 (4)
O2W^iii—K1—N3A^i	120.07 (4)	O1B^v—K2—C6B^v	19.14 (4)
N9B^iv—K1—N3A^i	149.67 (4)	O1B^vi—K2—C6B^v	95.21 (4)
O2W—K1—C4B^ii	147.74 (4)	O3W—K2—C6B^v	72.47 (4)
O2W^i—K1—C4B^ii	104.91 (4)	C6A^i—K2—C6B^v	166.85 (4)
N3A—K1—C4B^ii	123.98 (4)	O1A—K2—K2^i	136.23 (3)
N3B^ii—K1—C4B^ii	24.23 (4)	O1A^i—K2—K2^i	42.52 (3)
N9B^ii—K1—C4B^ii	24.15 (4)	O1B—K2—K2^i	44.95 (3)
O2W^iii—K1—C4B^ii	77.00 (4)	O1B^v—K2—K2^i	135.93 (3)
N9B^iv—K1—C4B^ii	68.11 (4)	O1B^vi—K2—K2^i	93.58 (3)
N3A^i—K1—C4B^ii	90.33 (4)	O3W—K2—K2^i	107.27 (3)
O2W—K1—C4A	66.88 (4)	C6A^i—K2—K2^i	61.51 (3)
O2W^i—K1—C4A	94.17 (4)	C6B^v—K2—K2^i	122.50 (3)
N3A—K1—C4A	23.29 (4)	O1A—K2—K2^v	43.77 (3)
N3B^ii—K1—C4A	115.21 (4)	O1A^i—K2—K2^v	137.48 (3)
N9B^ii—K1—C4A	154.17 (4)	O1B—K2—K2^v	135.05 (3)
O2W^iii—K1—C4A	143.74 (4)	O1B^v—K2—K2^v	44.07 (3)
N9B^iv—K1—C4A	117.63 (5)	O1B^vi—K2—K2^v	86.42 (3)
N3A^i—K1—C4A	64.92 (4)	O3W—K2—K2^v	72.73 (3)
C4B^ii—K1—C4A	138.57 (4)	C6A^i—K2—K2^v	118.49 (3)
O2W—K1—N9A	52.64 (4)	C6B^v—K2—K2^v	57.49 (3)
O2W^i—K1—N9A	76.41 (4)	K2^i—K2—K2^v	180.0
N3A—K1—N9A	43.76 (4)	O1A—K2—K2^vi	125.85 (3)
N3B^ii—K1—N9A	137.48 (4)	O1A^i—K2—K2^vi	86.70 (3)
N9B^ii—K1—N9A	157.20 (4)	O1B—K2—K2^vi	43.49 (3)
O2W^iii—K1—N9A	120.74 (4)	O1B^v—K2—K2^vi	84.47 (3)
N9B^iv—K1—N9A	124.84 (5)	O1B^vi—K2—K2^vi	42.54 (3)
N3A^i—K1—N9A	70.59 (4)	O3W—K2—K2^vi	147.94 (3)
C4B^ii—K1—N9A	158.50 (4)	C6A^i—K2—K2^vi	106.01 (4)
C4A—K1—N9A	23.16 (4)	C6B^v—K2—K2^vi	86.32 (3)
O2W—K1—K1^v	46.11 (3)	K2^i—K2—K2^vi	64.113 (12)
O2W^i—K1—K1^v	134.87 (3)	K2^v—K2—K2^vi	115.885 (12)
N3A—K1—K1^v	55.46 (3)	O1A—K2—K2^vii	83.55 (3)
N3B^ii—K1—K1^v	104.34 (3)	O1A^i—K2—K2^vii	129.06 (3)
N9B^ii—K1—K1^v	127.75 (3)	O1B—K2—K2^vii	88.03 (3)
O2W^iii—K1—K1^v	104.69 (3)	O1B^v—K2—K2^vii	40.55 (3)
N9B^iv—K1—K1^v	50.03 (3)	O1B^vi—K2—K2^vii	40.44 (3)
N3A^i—K1—K1^v	132.97 (3)	O3W—K2—K2^vii	122.18 (4)
C4B^ii—K1—K1^v	114.46 (3)	C6A^i—K2—K2^vii	134.95 (3)
C4A—K1—K1^v	70.68 (3)	C6B^v—K2—K2^vii	55.89 (3)
N9A—K1—K1^v	74.88 (3)	K2^i—K2—K2^vii	120.862 (11)
O2W—K1—H5	16.7 (3)	K2^v—K2—K2^vii	59.136 (12)
O2W^i—K1—H5	84.3 (4)	K2^vi—K2—K2^vii	56.749 (13)
N3A—K1—H5	59.6 (4)	O1A—K2—H11	101.1 (3)
N3B^ii—K1—H5	154.6 (5)	O1A^i—K2—H11	105.7 (4)
N9B^ii—K1—H5	152.4 (4)	O1B—K2—H11	89.1 (3)
O2W^iii—K1—H5	96.2 (4)	O1B^v—K2—H11	84.5 (4)
N9B^iv—K1—H5	96.2 (4)	O1B^vi—K2—H11	164.6 (4)
N3A^i—K1—H5	105.7 (4)	O3W—K2—H11	18.4 (2)
C4B^ii—K1—H5	163.9 (4)	C6A^i—K2—H11	98.4 (4)
C4A—K1—H5	51.5 (4)	C6B^v—K2—H11	69.5 (4)
N9A—K1—H5	36.0 (3)	K2^i—K2—H11	93.3 (3)
K1^v—K1—H5	52.6 (4)	K2^v—K2—H11	86.7 (3)
N9A—C8A—N7A	114.09 (19)	K2^vi—K2—H11	130.9 (3)
N9A—C8A—H1	124.7 (12)	K2^vii—K2—H11	124.8 (4)
N7A—C8A—H1	121.2 (12)	N7B—C8B—N9B	117.33 (16)
N3A—C4A—N9A	125.02 (15)	N7B—C8B—H7	121.7 (12)
N3A—C4A—C5A	124.64 (16)	N9B—C8B—H7	120.9 (12)
N9A—C4A—C5A	110.34 (15)	N9B—C4B—N3B	124.74 (14)
N3A—C4A—K1	57.91 (9)	N9B—C4B—C5B	109.57 (14)
N9A—C4A—K1	80.91 (10)	N3B—C4B—C5B	125.68 (15)
C5A—C4A—K1	139.33 (13)	N9B—C4B—K1^viii	66.58 (9)
N7A—C5A—C4A	105.49 (15)	N3B—C4B—K1^viii	61.17 (8)
N7A—C5A—C6A	134.19 (16)	C5B—C4B—K1^viii	160.44 (12)
C4A—C5A—C6A	120.29 (15)	N7B—C5B—C4B	108.92 (15)
O1A—C6A—N1A	120.41 (16)	N7B—C5B—C6B	130.97 (14)
O1A—C6A—C5A	124.83 (15)	C4B—C5B—C6B	120.07 (15)
N1A—C6A—C5A	114.75 (14)	O1B—C6B—N1B	119.42 (16)
O1A—C6A—K2^v	49.80 (8)	O1B—C6B—C5B	128.50 (15)
N1A—C6A—K2^v	111.00 (11)	N1B—C6B—C5B	112.08 (14)
C5A—C6A—K2^v	110.00 (10)	O1B—C6B—K2^i	46.22 (8)
N3A—C2A—N1A	128.93 (15)	N1B—C6B—K2^i	113.08 (10)
N3A—C2A—N2A	117.25 (14)	C5B—C6B—K2^i	112.27 (10)
N1A—C2A—N2A	113.74 (16)	N3B—C2B—N2B	120.59 (14)
C8A—N9A—C4A	103.81 (15)	N3B—C2B—N1B	123.62 (15)
C8A—N9A—K1	140.68 (16)	N2B—C2B—N1B	115.73 (15)
C4A—N9A—K1	75.93 (10)	C8B—N7B—C5B	101.89 (13)
C8A—N7A—C5A	106.28 (15)	C8B—N9B—C4B	102.27 (14)
C8A—N7A—H2	126.2 (14)	C8B—N9B—K1^viii	155.89 (12)
C5A—N7A—H2	127.4 (14)	C4B—N9B—K1^viii	89.27 (9)
C2A—N1A—C6A	120.23 (15)	C8B—N9B—K1^ix	114.66 (12)
C2A—N3A—C4A	111.10 (14)	C4B—N9B—K1^ix	115.73 (10)
C2A—N3A—K1	124.06 (11)	K1^viii—N9B—K1^ix	77.72 (3)
C4A—N3A—K1	98.80 (11)	C2B—N3B—C4B	113.68 (13)
C2A—N3A—K1^v	114.52 (10)	C2B—N3B—K1^viii	144.72 (11)
C4A—N3A—K1^v	126.59 (11)	C4B—N3B—K1^viii	94.60 (9)
K1—N3A—K1^v	77.52 (3)	C2B—N1B—C6B	124.84 (15)
C2A—N2A—H3	113.1 (13)	C2B—N1B—H8	116.2 (12)
C2A—N2A—H4	114.6 (12)	C6B—N1B—H8	118.9 (12)
H3—N2A—H4	115.0 (19)	C2B—N2B—H9	117.6 (14)
C6A—O1A—K2	142.43 (11)	C2B—N2B—H10	116.8 (12)
C6A—O1A—K2^v	109.05 (10)	H9—N2B—H10	115.9 (19)
K2—O1A—K2^v	93.70 (4)	C6B—O1B—K2	123.81 (11)
K1—O2W—K1^v	88.76 (4)	C6B—O1B—K2^i	114.64 (11)
K1—O2W—K1^iii	96.05 (4)	K2—O1B—K2^i	90.98 (4)
K1^v—O2W—K1^iii	117.08 (5)	C6B—O1B—K2^vi	126.62 (11)
K1—O2W—H5	88.5 (16)	K2—O1B—K2^vi	93.98 (4)
K1^v—O2W—H5	105.9 (16)	K2^i—O1B—K2^vi	99.01 (4)
K1^iii—O2W—H5	136.8 (15)	K2—O3W—H11	77.6 (15)
K1—O2W—H6	155.9 (17)	K2—O3W—H12	106.2 (16)
K1^v—O2W—H6	107.8 (17)	H11—O3W—H12	108.9 (15)
N3A—C4A—C5A—N7A	−179.07 (18)	N3B—C4B—C5B—N7B	178.07 (16)
N9A—C4A—C5A—N7A	0.1 (2)	K1^viii—C4B—C5B—N7B	73.7 (4)
K1—C4A—C5A—N7A	−99.83 (19)	N9B—C4B—C5B—C6B	−179.17 (15)
N3A—C4A—C5A—C6A	−0.8 (3)	N3B—C4B—C5B—C6B	0.1 (3)
N9A—C4A—C5A—C6A	178.42 (17)	K1^viii—C4B—C5B—C6B	−104.2 (4)
K1—C4A—C5A—C6A	78.5 (2)	N7B—C5B—C6B—O1B	1.1 (3)
N7A—C5A—C6A—O1A	0.5 (3)	C4B—C5B—C6B—O1B	178.49 (17)
C4A—C5A—C6A—O1A	−177.18 (17)	N7B—C5B—C6B—N1B	−178.46 (17)
N7A—C5A—C6A—N1A	−179.8 (2)	C4B—C5B—C6B—N1B	−1.1 (2)
C4A—C5A—C6A—N1A	2.5 (3)	N7B—C5B—C6B—K2^i	−49.9 (2)
N7A—C5A—C6A—K2^v	−53.8 (3)	C4B—C5B—C6B—K2^i	127.50 (14)
C4A—C5A—C6A—K2^v	128.52 (15)	N9B—C8B—N7B—C5B	−0.8 (2)
N7A—C8A—N9A—C4A	−0.1 (3)	C4B—C5B—N7B—C8B	1.19 (19)
N7A—C8A—N9A—K1	84.4 (3)	C6B—C5B—N7B—C8B	178.81 (18)
N3A—C4A—N9A—C8A	179.2 (2)	N7B—C8B—N9B—C4B	0.1 (2)
C5A—C4A—N9A—C8A	0.0 (2)	N7B—C8B—N9B—K1^viii	−116.9 (3)
K1—C4A—N9A—C8A	139.43 (17)	N7B—C8B—N9B—K1^ix	126.15 (15)
N3A—C4A—N9A—K1	39.74 (17)	N3B—C4B—N9B—C8B	−178.61 (16)
C5A—C4A—N9A—K1	−139.46 (16)	C5B—C4B—N9B—C8B	0.71 (19)
N9A—C8A—N7A—C5A	0.2 (3)	K1^viii—C4B—N9B—C8B	−158.66 (13)
C4A—C5A—N7A—C8A	−0.2 (2)	N3B—C4B—N9B—K1^viii	−19.96 (16)
C6A—C5A—N7A—C8A	−178.1 (2)	C5B—C4B—N9B—K1^viii	159.37 (12)
N3A—C2A—N1A—C6A	0.9 (3)	N3B—C4B—N9B—K1^ix	56.02 (19)
N2A—C2A—N1A—C6A	−175.80 (15)	C5B—C4B—N9B—K1^ix	−124.65 (12)
O1A—C6A—N1A—C2A	177.15 (15)	K1^viii—C4B—N9B—K1^ix	75.98 (7)
C5A—C6A—N1A—C2A	−2.6 (2)	N2B—C2B—N3B—C4B	177.92 (15)
K2^v—C6A—N1A—C2A	−128.04 (13)	N1B—C2B—N3B—C4B	0.7 (2)
N1A—C2A—N3A—C4A	0.9 (3)	N2B—C2B—N3B—K1^viii	−41.6 (3)
N2A—C2A—N3A—C4A	177.53 (15)	N1B—C2B—N3B—K1^viii	141.19 (14)
N1A—C2A—N3A—K1	−116.38 (17)	N9B—C4B—N3B—C2B	179.31 (16)
N2A—C2A—N3A—K1	60.2 (2)	C5B—C4B—N3B—C2B	0.1 (2)
N1A—C2A—N3A—K1^v	152.38 (15)	K1^viii—C4B—N3B—C2B	158.37 (15)
N2A—C2A—N3A—K1^v	−31.02 (19)	N9B—C4B—N3B—K1^viii	20.95 (17)
N9A—C4A—N3A—C2A	179.98 (18)	C5B—C4B—N3B—K1^viii	−158.27 (15)
C5A—C4A—N3A—C2A	−0.9 (3)	N3B—C2B—N1B—C6B	−1.9 (3)
K1—C4A—N3A—C2A	−131.85 (16)	N2B—C2B—N1B—C6B	−179.19 (16)
N9A—C4A—N3A—K1	−48.2 (2)	O1B—C6B—N1B—C2B	−177.70 (16)
C5A—C4A—N3A—K1	130.91 (17)	C5B—C6B—N1B—C2B	1.9 (2)
N9A—C4A—N3A—K1^v	32.8 (3)	K2^i—C6B—N1B—C2B	−126.24 (14)
C5A—C4A—N3A—K1^v	−148.15 (15)	N1B—C6B—O1B—K2	−155.97 (11)
K1—C4A—N3A—K1^v	80.94 (10)	C5B—C6B—O1B—K2	24.5 (2)
N1A—C6A—O1A—K2	−143.12 (14)	K2^i—C6B—O1B—K2	109.26 (12)
C5A—C6A—O1A—K2	36.6 (3)	N1B—C6B—O1B—K2^i	94.76 (15)
K2^v—C6A—O1A—K2	124.12 (18)	C5B—C6B—O1B—K2^i	−84.75 (19)
N1A—C6A—O1A—K2^v	92.76 (15)	N1B—C6B—O1B—K2^vi	−29.0 (2)
C5A—C6A—O1A—K2^v	−87.56 (18)	C5B—C6B—O1B—K2^vi	151.51 (14)
N9B—C4B—C5B—N7B	−1.25 (19)	K2^i—C6B—O1B—K2^vi	−123.74 (14)

Symmetry codes: (i) x, y+1, z; (ii) x+1/2, −y+3/2, z+1/2; (iii) −x+1, −y, −z+2; (iv) x+1/2, −y+1/2, z+1/2; (v) x, y−1, z; (vi) −x+1/2, −y+3/2, −z+1; (vii) −x+1/2, −y+1/2, −z+1; (viii) x−1/2, −y+3/2, z−1/2; (ix) x−1/2, −y+1/2, z−1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N9A	0.82 (2)	2.03 (2)	2.825 (2)	163 (2)
N7A—H2···O3W	0.86 (2)	1.97 (2)	2.835 (2)	173 (2)
O3W—H11···N7B	0.94 (1)	1.86 (2)	2.782 (2)	167 (2)
N2A—H3···N3B^iv	0.86 (2)	2.26 (2)	3.055 (2)	153.6 (18)
N1B—H8···O1A^vi	0.821 (19)	2.181 (19)	2.9957 (19)	171.7 (17)
O3W—H12···N7B^v	0.93 (1)	2.06 (2)	2.935 (2)	157 (2)

Symmetry codes: (iv) x+1/2, −y+1/2, z+1/2; (v) x, y−1, z; (vi) −x+1/2, −y+3/2, −z+1.

disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate (GuaNa_100K)

Crystal data

2(Na)·7(H2O)·C5H3N5O	F(000) = 672
Mr = 321.21	Dx = 1.586 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 10.5290 (2) Å	Cell parameters from 6267 reflections
b = 11.6677 (2) Å	θ = 2.6–29.6°
c = 11.1762 (3) Å	µ = 0.20 mm^−1
β = 101.608 (2)°	T = 100 K
V = 1344.90 (5) Å^3	Prism, colourless
Z = 4	0.5 × 0.5 × 0.25 mm

Data collection

STOE IPDS 2 diffractometer	3768 independent reflections
Radiation source: sealed X-ray tube, 12 x 0.4 mm long-fine focus	3079 reflections with I > 2σ(I)
Plane graphite monochromator	Rint = 0.053
Detector resolution: 6.67 pixels mm^-1	θmax = 29.6°, θmin = 2.0°
rotation method scans	h = −14→14
Absorption correction: multi-scan CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −16→16
Tmin = 0.832, Tmax = 1.000	l = −15→13
12423 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.032	Hydrogen site location: difference Fourier map
wR(F^2) = 0.087	Only H-atom coordinates refined
S = 1.09	w = 1/[σ^2(Fo^2) + (0.0365P)^2 + 0.7432P] where P = (Fo^2 + 2Fc^2)/3
3768 reflections	(Δ/σ)max < 0.001
232 parameters	Δρmax = 0.50 e Å^−3
0 restraints	Δρmin = −0.25 e Å^−3

Special details

Geometry. 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
N1	0.65496 (10)	0.48310 (8)	0.34808 (10)	0.0110 (2)
C2	0.52571 (12)	0.48348 (10)	0.33921 (11)	0.0109 (2)
N3	0.45233 (10)	0.40271 (8)	0.37681 (10)	0.0112 (2)
C4	0.52332 (11)	0.31348 (9)	0.43279 (11)	0.0100 (2)
C5	0.65758 (11)	0.30531 (9)	0.44965 (11)	0.0105 (2)
C6	0.72600 (11)	0.39407 (9)	0.40459 (11)	0.0099 (2)
N7	0.69782 (10)	0.20358 (8)	0.50960 (10)	0.0121 (2)
C8	0.58566 (12)	0.15761 (10)	0.52392 (12)	0.0133 (2)
H1	0.5849 (16)	0.0874 (14)	0.5631 (15)	0.016*
N9	0.47618 (10)	0.21804 (8)	0.47990 (10)	0.0119 (2)
N2	0.46125 (11)	0.57534 (9)	0.27861 (11)	0.0164 (2)
H2	0.3814 (17)	0.5867 (15)	0.2876 (16)	0.020*
H3	0.5109 (17)	0.6356 (15)	0.2731 (16)	0.020*
O1	0.85035 (8)	0.39330 (7)	0.41334 (8)	0.01105 (17)
Na1	0.11557 (5)	0.25426 (4)	0.18372 (5)	0.01081 (11)
Na2	0.04857 (5)	0.04504 (4)	0.37262 (5)	0.01089 (11)
O2W	0.30720 (9)	0.32585 (8)	0.13623 (9)	0.01338 (18)
H4	0.3522 (17)	0.3073 (14)	0.0916 (17)	0.016*
H5	0.3589 (17)	0.3415 (14)	0.2032 (17)	0.016*
O3W	0.18420 (9)	0.38032 (7)	0.35539 (9)	0.01291 (18)
H6	0.1464 (17)	0.4409 (15)	0.3520 (16)	0.015*
H7	0.2636 (18)	0.3946 (14)	0.3715 (16)	0.015*
O4W	0.24325 (9)	0.11497 (7)	0.32009 (9)	0.01206 (17)
H8	0.2777 (16)	0.0757 (14)	0.2756 (16)	0.014*
H9	0.3047 (17)	0.1412 (15)	0.3662 (16)	0.014*
O5W	−0.00212 (9)	0.06863 (7)	0.14533 (8)	0.01141 (17)
H10	0.0506 (17)	0.0220 (15)	0.1284 (15)	0.014*
H11	−0.0502 (17)	0.0878 (14)	0.0820 (17)	0.014*
O6W	−0.15486 (9)	0.02106 (8)	0.42389 (9)	0.01343 (18)
H12	−0.2067 (17)	−0.0317 (15)	0.4082 (15)	0.016*
H13	−0.1992 (17)	0.0773 (15)	0.4401 (16)	0.016*
O7W	0.04304 (9)	0.22700 (7)	0.46327 (8)	0.01232 (18)
H14	−0.0266 (18)	0.2641 (14)	0.4469 (16)	0.015*
H15	0.0924 (17)	0.2696 (15)	0.4383 (16)	0.015*
O8W	0.08256 (9)	−0.14985 (7)	0.31503 (9)	0.01099 (17)
H16	0.1074 (16)	−0.1450 (14)	0.2515 (16)	0.013*
H17	0.1461 (17)	−0.1732 (14)	0.3665 (16)	0.013*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0107 (5)	0.0112 (4)	0.0113 (5)	−0.0013 (3)	0.0025 (4)	0.0009 (4)
C2	0.0114 (6)	0.0118 (5)	0.0095 (5)	0.0005 (4)	0.0020 (4)	0.0000 (4)
N3	0.0088 (5)	0.0133 (4)	0.0113 (5)	−0.0012 (3)	0.0014 (4)	0.0005 (4)
C4	0.0088 (5)	0.0123 (5)	0.0088 (5)	−0.0010 (4)	0.0021 (4)	−0.0011 (4)
C5	0.0076 (5)	0.0112 (5)	0.0128 (6)	0.0006 (4)	0.0020 (4)	0.0014 (4)
C6	0.0091 (5)	0.0117 (5)	0.0092 (5)	−0.0004 (4)	0.0020 (4)	−0.0009 (4)
N7	0.0114 (5)	0.0117 (4)	0.0129 (5)	0.0014 (4)	0.0016 (4)	0.0021 (4)
C8	0.0118 (6)	0.0132 (5)	0.0147 (6)	0.0004 (4)	0.0026 (4)	0.0018 (4)
N9	0.0099 (5)	0.0128 (4)	0.0132 (5)	−0.0001 (3)	0.0030 (4)	0.0014 (4)
N2	0.0117 (5)	0.0147 (5)	0.0232 (6)	0.0024 (4)	0.0040 (4)	0.0066 (4)
O1	0.0070 (4)	0.0146 (4)	0.0118 (4)	−0.0011 (3)	0.0025 (3)	−0.0008 (3)
Na1	0.0103 (2)	0.0103 (2)	0.0119 (2)	−0.00042 (16)	0.00256 (18)	−0.00018 (17)
Na2	0.0115 (2)	0.0102 (2)	0.0115 (2)	−0.00003 (16)	0.00352 (19)	−0.00020 (17)
O2W	0.0108 (4)	0.0175 (4)	0.0125 (5)	−0.0006 (3)	0.0038 (3)	−0.0022 (3)
O3W	0.0090 (4)	0.0112 (4)	0.0190 (5)	0.0005 (3)	0.0039 (3)	−0.0012 (3)
O4W	0.0101 (4)	0.0131 (4)	0.0132 (5)	−0.0002 (3)	0.0030 (3)	−0.0033 (3)
O5W	0.0115 (4)	0.0111 (4)	0.0112 (4)	0.0020 (3)	0.0011 (3)	0.0004 (3)
O6W	0.0116 (4)	0.0119 (4)	0.0177 (5)	−0.0007 (3)	0.0049 (3)	−0.0023 (3)
O7W	0.0121 (4)	0.0106 (4)	0.0151 (5)	0.0013 (3)	0.0049 (3)	0.0010 (3)
O8W	0.0099 (4)	0.0137 (4)	0.0093 (4)	0.0008 (3)	0.0018 (3)	0.0016 (3)

Geometric parameters (Å, º)

N1—C2	1.3445 (15)	Na1—Na2^ii	4.1331 (7)
N1—C6	1.3592 (15)	Na2—O6W	2.3427 (10)
C2—N3	1.3388 (14)	Na2—O7W	2.3581 (9)
C2—N2	1.3722 (16)	Na2—O4W	2.3867 (10)
N3—C4	1.3587 (15)	Na2—O8W	2.4095 (9)
C4—N9	1.3670 (14)	Na2—O6W^iii	2.4485 (11)
C4—C5	1.3913 (16)	Na2—O5W	2.5035 (11)
C5—N7	1.3867 (15)	Na2—Na2^iii	3.3807 (9)
C5—C6	1.4111 (15)	O2W—H4	0.785 (18)
C6—O1	1.2931 (14)	O2W—H5	0.852 (19)
N7—C8	1.3356 (15)	O3W—H6	0.809 (18)
C8—N9	1.3563 (16)	O3W—H7	0.836 (18)
C8—H1	0.930 (17)	O4W—H8	0.813 (18)
N2—H2	0.877 (18)	O4W—H9	0.802 (19)
N2—H3	0.886 (18)	O5W—H10	0.826 (18)
Na1—O2W	2.3413 (10)	O5W—H11	0.814 (18)
Na1—O8W^i	2.3697 (10)	O6W—H12	0.818 (18)
Na1—O3W	2.4101 (10)	O6W—H13	0.845 (18)
Na1—O7W^ii	2.4380 (11)	O7W—H14	0.839 (18)
Na1—O4W	2.4386 (10)	O7W—H15	0.808 (18)
Na1—O5W	2.4892 (10)	O8W—H16	0.807 (18)
Na1—Na2	3.3931 (6)	O8W—H17	0.836 (18)
Na1—Na2^i	3.8021 (6)
C2—N1—C6	119.41 (10)	O4W—Na2—O5W	74.40 (3)
N3—C2—N1	127.88 (11)	O8W—Na2—O5W	81.11 (3)
N3—C2—N2	116.45 (11)	O6W^iii—Na2—O5W	160.28 (4)
N1—C2—N2	115.58 (10)	O6W—Na2—Na2^iii	46.41 (3)
C2—N3—C4	112.66 (10)	O7W—Na2—Na2^iii	83.12 (3)
N3—C4—N9	126.36 (11)	O4W—Na2—Na2^iii	137.21 (4)
N3—C4—C5	124.38 (10)	O8W—Na2—Na2^iii	91.03 (3)
N9—C4—C5	109.26 (10)	O6W^iii—Na2—Na2^iii	43.86 (2)
N7—C5—C4	109.11 (10)	O5W—Na2—Na2^iii	148.20 (3)
N7—C5—C6	132.25 (11)	O6W—Na2—Na1	123.56 (3)
C4—C5—C6	118.63 (11)	O7W—Na2—Na1	69.26 (2)
O1—C6—N1	119.64 (10)	O4W—Na2—Na1	45.94 (2)
O1—C6—C5	123.35 (11)	O8W—Na2—Na1	116.88 (3)
N1—C6—C5	117.00 (10)	O6W^iii—Na2—Na1	133.72 (3)
C8—N7—C5	102.13 (10)	O5W—Na2—Na1	47.01 (2)
N7—C8—N9	117.08 (11)	Na2^iii—Na2—Na1	152.09 (2)
N7—C8—H1	120.1 (10)	O6W—Na2—Na1^iv	61.74 (3)
N9—C8—H1	122.8 (10)	O7W—Na2—Na1^iv	145.57 (3)
C8—N9—C4	102.43 (10)	O4W—Na2—Na1^iv	130.43 (3)
C2—N2—H2	116.8 (12)	O8W—Na2—Na1^iv	36.93 (2)
C2—N2—H3	114.5 (12)	O6W^iii—Na2—Na1^iv	88.87 (3)
H2—N2—H3	118.8 (16)	O5W—Na2—Na1^iv	86.16 (2)
O2W—Na1—O8W^i	129.25 (4)	Na2^iii—Na2—Na1^iv	69.977 (16)
O2W—Na1—O3W	80.14 (3)	Na1—Na2—Na1^iv	133.109 (15)
O8W^i—Na1—O3W	80.24 (3)	O6W—Na2—Na1^v	82.62 (3)
O2W—Na1—O7W^ii	81.25 (4)	O7W—Na2—Na1^v	31.05 (2)
O8W^i—Na1—O7W^ii	82.33 (3)	O4W—Na2—Na1^v	90.21 (3)
O3W—Na1—O7W^ii	137.10 (4)	O8W—Na2—Na1^v	138.59 (3)
O2W—Na1—O4W	89.29 (3)	O6W^iii—Na2—Na1^v	55.14 (2)
O8W^i—Na1—O4W	133.33 (4)	O5W—Na2—Na1^v	139.17 (3)
O3W—Na1—O4W	82.53 (4)	Na2^iii—Na2—Na1^v	59.804 (15)
O7W^ii—Na1—O4W	135.44 (4)	Na1—Na2—Na1^v	95.402 (11)
O2W—Na1—O5W	133.88 (4)	Na1^iv—Na2—Na1^v	129.780 (14)
O8W^i—Na1—O5W	90.20 (3)	Na1—O2W—H4	134.7 (12)
O3W—Na1—O5W	136.66 (4)	Na1—O2W—H5	107.7 (12)
O7W^ii—Na1—O5W	81.95 (3)	H4—O2W—H5	104.9 (17)
O4W—Na1—O5W	73.77 (3)	Na1—O3W—H6	115.5 (12)
O2W—Na1—Na2	133.97 (3)	Na1—O3W—H7	114.8 (12)
O8W^i—Na1—Na2	92.44 (3)	H6—O3W—H7	107.3 (16)
O3W—Na1—Na2	90.59 (3)	Na2—O4W—Na1	89.36 (3)
O7W^ii—Na1—Na2	129.14 (3)	Na2—O4W—H8	118.0 (12)
O4W—Na1—Na2	44.70 (2)	Na1—O4W—H8	104.6 (12)
O5W—Na1—Na2	47.37 (2)	Na2—O4W—H9	126.4 (12)
O2W—Na1—Na2^i	91.59 (3)	Na1—O4W—H9	114.8 (12)
O8W^i—Na1—Na2^i	37.66 (2)	H8—O4W—H9	101.9 (16)
O3W—Na1—Na2^i	68.95 (3)	Na1—O5W—Na2	85.62 (3)
O7W^ii—Na1—Na2^i	73.33 (2)	Na1—O5W—H10	106.1 (12)
O4W—Na1—Na2^i	150.84 (3)	Na2—O5W—H10	98.3 (12)
O5W—Na1—Na2^i	123.64 (3)	Na1—O5W—H11	96.4 (12)
Na2—Na1—Na2^i	126.910 (14)	Na2—O5W—H11	151.7 (12)
O2W—Na1—Na2^ii	67.43 (3)	H10—O5W—H11	108.1 (17)
O8W^i—Na1—Na2^ii	74.69 (3)	Na2—O6W—Na2^iii	89.73 (4)
O3W—Na1—Na2^ii	107.28 (3)	Na2—O6W—H12	129.9 (12)
O7W^ii—Na1—Na2^ii	29.93 (2)	Na2^iii—O6W—H12	97.0 (12)
O4W—Na1—Na2^ii	151.96 (3)	Na2—O6W—H13	122.1 (11)
O5W—Na1—Na2^ii	110.68 (3)	Na2^iii—O6W—H13	102.4 (12)
Na2—Na1—Na2^ii	155.42 (2)	H12—O6W—H13	104.8 (16)
Na2^i—Na1—Na2^ii	50.219 (14)	Na2—O7W—Na1^v	119.02 (4)
O6W—Na2—O7W	84.24 (3)	Na2—O7W—H14	117.8 (12)
O6W—Na2—O4W	166.84 (4)	Na1^v—O7W—H14	104.8 (12)
O7W—Na2—O4W	83.95 (3)	Na2—O7W—H15	109.4 (12)
O6W—Na2—O8W	98.33 (3)	Na1^v—O7W—H15	101.6 (12)
O7W—Na2—O8W	169.19 (4)	H14—O7W—H15	101.6 (16)
O4W—Na2—O8W	94.35 (3)	Na1^iv—O8W—Na2	105.41 (4)
O6W—Na2—O6W^iii	90.27 (4)	Na1^iv—O8W—H16	118.7 (12)
O7W—Na2—O6W^iii	86.03 (4)	Na2—O8W—H16	105.2 (12)
O4W—Na2—O6W^iii	94.68 (4)	Na1^iv—O8W—H17	115.2 (11)
O8W—Na2—O6W^iii	83.46 (3)	Na2—O8W—H17	105.4 (11)
O6W—Na2—O5W	104.04 (4)	H16—O8W—H17	105.8 (16)
O7W—Na2—O5W	108.56 (3)
C6—N1—C2—N3	−2.34 (19)	C2—N1—C6—C5	0.86 (17)
C6—N1—C2—N2	−178.70 (11)	N7—C5—C6—O1	0.2 (2)
N1—C2—N3—C4	1.93 (18)	C4—C5—C6—O1	−178.48 (11)
N2—C2—N3—C4	178.26 (11)	N7—C5—C6—N1	179.29 (12)
C2—N3—C4—N9	−179.45 (11)	C4—C5—C6—N1	0.62 (17)
C2—N3—C4—C5	−0.20 (17)	C4—C5—N7—C8	0.34 (13)
N3—C4—C5—N7	−179.94 (11)	C6—C5—N7—C8	−178.43 (13)
N9—C4—C5—N7	−0.58 (14)	C5—N7—C8—N9	0.01 (15)
N3—C4—C5—C6	−0.98 (18)	N7—C8—N9—C4	−0.35 (15)
N9—C4—C5—C6	178.38 (11)	N3—C4—N9—C8	179.89 (12)
C2—N1—C6—O1	179.99 (11)	C5—C4—N9—C8	0.54 (13)

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x, −y+1/2, z−1/2; (iii) −x, −y, −z+1; (iv) −x, y−1/2, −z+1/2; (v) x, −y+1/2, z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N3	0.852 (19)	2.115 (19)	2.9521 (15)	167.2 (16)
O3W—H7···N3	0.836 (18)	1.978 (18)	2.7971 (13)	166.2 (16)
O4W—H9···N9	0.802 (19)	2.180 (19)	2.9814 (14)	175.8 (17)
O7W—H15···O3W	0.808 (18)	1.956 (18)	2.7539 (12)	169.6 (17)
O6W—H12···O2W^iv	0.818 (18)	1.979 (19)	2.7890 (13)	170.3 (17)
O3W—H6···O5W^i	0.809 (18)	2.132 (18)	2.9149 (12)	162.9 (16)
O2W—H4···N9^ii	0.785 (18)	2.001 (18)	2.7806 (13)	172.1 (17)
O4W—H8···N1^vi	0.813 (18)	1.994 (18)	2.8034 (13)	173.6 (17)
O5W—H10···O1^vi	0.826 (18)	1.938 (18)	2.7551 (12)	169.9 (16)
O8W—H16···O1^vi	0.807 (18)	2.030 (18)	2.8271 (12)	169.5 (16)
O5W—H11···O1^vii	0.814 (18)	1.976 (19)	2.7770 (13)	167.8 (16)
O6W—H13···N7^viii	0.845 (18)	2.072 (18)	2.9081 (13)	170.2 (16)
O7W—H14···O1^viii	0.839 (18)	1.974 (18)	2.7815 (12)	161.2 (16)
O8W—H17···N7^ix	0.836 (18)	1.956 (18)	2.7853 (14)	171.4 (16)

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x, −y+1/2, z−1/2; (iv) −x, y−1/2, −z+1/2; (vi) −x+1, y−1/2, −z+1/2; (vii) x−1, −y+1/2, z−1/2; (viii) x−1, y, z; (ix) −x+1, −y, −z+1.

disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate (GuaNa_125K)

Crystal data

2(Na)·7(H2O)·C5H3N5O	F(000) = 672
Mr = 321.21	Dx = 1.584 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 10.5297 (2) Å	Cell parameters from 7204 reflections
b = 11.67487 (19) Å	θ = 2.6–29.6°
c = 11.1843 (2) Å	µ = 0.20 mm^−1
β = 101.584 (2)°	T = 125 K
V = 1346.91 (5) Å^3	Prism, colourless
Z = 4	0.5 × 0.5 × 0.25 mm

Data collection

STOE IPDS 2 diffractometer	3774 independent reflections
Radiation source: sealed X-ray tube, 12 x 0.4 mm long-fine focus	3060 reflections with I > 2σ(I)
Plane graphite monochromator	Rint = 0.053
Detector resolution: 6.67 pixels mm^-1	θmax = 29.6°, θmin = 2.0°
rotation method scans	h = −14→14
Absorption correction: multi-scan CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −16→16
Tmin = 0.845, Tmax = 1.000	l = −15→14
12905 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.031	Hydrogen site location: difference Fourier map
wR(F^2) = 0.083	Only H-atom coordinates refined
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0353P)^2 + 0.6901P] where P = (Fo^2 + 2Fc^2)/3
3774 reflections	(Δ/σ)max < 0.001
232 parameters	Δρmax = 0.53 e Å^−3
0 restraints	Δρmin = −0.30 e Å^−3

Special details

Geometry. 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
N1	0.65496 (10)	0.48289 (8)	0.34803 (9)	0.01227 (19)
C2	0.52573 (11)	0.48320 (9)	0.33934 (11)	0.0130 (2)
N3	0.45246 (9)	0.40244 (8)	0.37665 (9)	0.0129 (2)
C4	0.52340 (11)	0.31327 (9)	0.43252 (10)	0.0113 (2)
C5	0.65768 (11)	0.30520 (9)	0.44957 (11)	0.0114 (2)
C6	0.72601 (11)	0.39387 (9)	0.40435 (10)	0.0111 (2)
N7	0.69791 (10)	0.20360 (8)	0.50939 (9)	0.0138 (2)
C8	0.58572 (11)	0.15757 (10)	0.52394 (12)	0.0148 (2)
H1	0.5855 (15)	0.0871 (14)	0.5626 (15)	0.018*
N9	0.47618 (10)	0.21795 (8)	0.47966 (10)	0.0138 (2)
N2	0.46144 (11)	0.57500 (9)	0.27884 (11)	0.0190 (2)
H2	0.3825 (17)	0.5870 (14)	0.2904 (15)	0.023*
H3	0.5114 (17)	0.6357 (15)	0.2729 (15)	0.023*
O1	0.85034 (8)	0.39324 (7)	0.41325 (8)	0.01242 (16)
Na1	0.11563 (4)	0.25433 (4)	0.18360 (4)	0.01247 (11)
Na2	0.04856 (5)	0.04509 (4)	0.37253 (4)	0.01257 (11)
O2W	0.30733 (9)	0.32581 (7)	0.13599 (9)	0.01531 (17)
H4	0.3527 (16)	0.3079 (14)	0.0903 (16)	0.018*
H5	0.3580 (16)	0.3421 (14)	0.2030 (16)	0.018*
O3W	0.18433 (9)	0.38028 (7)	0.35536 (8)	0.01443 (17)
H6	0.1453 (16)	0.4415 (14)	0.3520 (15)	0.017*
H7	0.2631 (17)	0.3946 (14)	0.3736 (15)	0.017*
O4W	0.24334 (9)	0.11491 (7)	0.32006 (9)	0.01374 (17)
H8	0.2769 (15)	0.0776 (14)	0.2742 (15)	0.016*
H9	0.3051 (17)	0.1419 (14)	0.3657 (15)	0.016*
O5W	−0.00209 (9)	0.06873 (7)	0.14522 (8)	0.01291 (16)
H10	0.0499 (16)	0.0214 (14)	0.1250 (14)	0.015*
H11	−0.0494 (16)	0.0866 (14)	0.0806 (16)	0.015*
O6W	−0.15486 (9)	0.02106 (7)	0.42388 (8)	0.01525 (18)
H12	−0.2060 (16)	−0.0300 (15)	0.4075 (15)	0.018*
H13	−0.2001 (16)	0.0769 (14)	0.4407 (15)	0.018*
O7W	0.04312 (9)	0.22701 (7)	0.46310 (8)	0.01406 (17)
H14	−0.0257 (17)	0.2631 (14)	0.4486 (15)	0.017*
H15	0.0932 (16)	0.2704 (14)	0.4370 (15)	0.017*
O8W	0.08246 (8)	−0.14990 (7)	0.31512 (9)	0.01287 (17)
H16	0.1069 (15)	−0.1456 (13)	0.2536 (16)	0.015*
H17	0.1462 (16)	−0.1720 (13)	0.3664 (15)	0.015*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0114 (5)	0.0129 (4)	0.0125 (5)	−0.0011 (3)	0.0024 (4)	0.0017 (3)
C2	0.0122 (5)	0.0137 (5)	0.0127 (6)	0.0006 (4)	0.0017 (4)	0.0005 (4)
N3	0.0101 (5)	0.0143 (4)	0.0145 (5)	−0.0009 (3)	0.0027 (4)	0.0009 (4)
C4	0.0099 (5)	0.0142 (5)	0.0097 (5)	−0.0011 (4)	0.0020 (4)	−0.0008 (4)
C5	0.0091 (5)	0.0127 (5)	0.0121 (5)	0.0012 (4)	0.0018 (4)	0.0015 (4)
C6	0.0105 (5)	0.0134 (4)	0.0098 (5)	−0.0006 (4)	0.0027 (4)	−0.0010 (4)
N7	0.0125 (5)	0.0133 (4)	0.0151 (5)	0.0019 (3)	0.0019 (4)	0.0034 (4)
C8	0.0127 (5)	0.0151 (5)	0.0167 (6)	0.0001 (4)	0.0032 (4)	0.0021 (4)
N9	0.0107 (5)	0.0147 (4)	0.0164 (5)	−0.0001 (3)	0.0037 (4)	0.0018 (4)
N2	0.0134 (5)	0.0171 (5)	0.0264 (6)	0.0031 (4)	0.0037 (4)	0.0079 (4)
O1	0.0076 (4)	0.0162 (4)	0.0136 (4)	−0.0013 (3)	0.0024 (3)	−0.0005 (3)
Na1	0.0121 (2)	0.0119 (2)	0.0136 (2)	−0.00051 (16)	0.00294 (18)	−0.00013 (16)
Na2	0.0134 (2)	0.0116 (2)	0.0133 (2)	−0.00019 (16)	0.00430 (18)	−0.00019 (16)
O2W	0.0124 (4)	0.0203 (4)	0.0141 (5)	−0.0007 (3)	0.0046 (3)	−0.0023 (3)
O3W	0.0099 (4)	0.0132 (4)	0.0206 (5)	0.0004 (3)	0.0041 (3)	−0.0018 (3)
O4W	0.0112 (4)	0.0150 (4)	0.0154 (4)	−0.0004 (3)	0.0036 (3)	−0.0035 (3)
O5W	0.0136 (4)	0.0128 (3)	0.0117 (4)	0.0021 (3)	0.0011 (3)	0.0005 (3)
O6W	0.0125 (4)	0.0136 (4)	0.0205 (5)	−0.0009 (3)	0.0055 (3)	−0.0031 (3)
O7W	0.0134 (4)	0.0129 (3)	0.0167 (4)	0.0020 (3)	0.0049 (3)	0.0008 (3)
O8W	0.0109 (4)	0.0164 (4)	0.0114 (4)	0.0007 (3)	0.0023 (3)	0.0020 (3)

Geometric parameters (Å, º)

N1—C2	1.3446 (15)	Na1—Na2^ii	4.1351 (7)
N1—C6	1.3592 (15)	Na2—O6W	2.3432 (9)
C2—N3	1.3370 (14)	Na2—O7W	2.3586 (9)
C2—N2	1.3714 (15)	Na2—O4W	2.3871 (9)
N3—C4	1.3583 (15)	Na2—O8W	2.4113 (9)
C4—N9	1.3670 (14)	Na2—O6W^iii	2.4516 (11)
C4—C5	1.3914 (15)	Na2—O5W	2.5059 (10)
C5—N7	1.3857 (14)	Na2—Na2^iii	3.3847 (9)
C5—C6	1.4111 (14)	O2W—H4	0.794 (17)
C6—O1	1.2929 (14)	O2W—H5	0.850 (18)
N7—C8	1.3372 (15)	O3W—H6	0.821 (17)
C8—N9	1.3576 (15)	O3W—H7	0.830 (17)
C8—H1	0.930 (16)	O4W—H8	0.807 (17)
N2—H2	0.877 (17)	O4W—H9	0.805 (18)
N2—H3	0.893 (18)	O5W—H10	0.840 (17)
Na1—O2W	2.3422 (9)	O5W—H11	0.818 (17)
Na1—O8W^i	2.3691 (9)	O6W—H12	0.800 (18)
Na1—O3W	2.4120 (10)	O6W—H13	0.851 (17)
Na1—O7W^ii	2.4404 (10)	O7W—H14	0.825 (17)
Na1—O4W	2.4419 (10)	O7W—H15	0.825 (17)
Na1—O5W	2.4904 (9)	O8W—H16	0.783 (17)
Na1—Na2	3.3956 (6)	O8W—H17	0.831 (17)
Na1—Na2^i	3.8041 (6)
C2—N1—C6	119.37 (9)	O4W—Na2—O5W	74.41 (3)
N3—C2—N1	127.92 (10)	O8W—Na2—O5W	81.17 (3)
N3—C2—N2	116.51 (11)	O6W^iii—Na2—O5W	160.30 (3)
N1—C2—N2	115.46 (10)	O6W—Na2—Na2^iii	46.41 (3)
C2—N3—C4	112.68 (10)	O7W—Na2—Na2^iii	83.16 (3)
N3—C4—N9	126.32 (10)	O4W—Na2—Na2^iii	137.16 (3)
N3—C4—C5	124.39 (10)	O8W—Na2—Na2^iii	90.95 (3)
N9—C4—C5	109.29 (10)	O6W^iii—Na2—Na2^iii	43.81 (2)
N7—C5—C4	109.14 (9)	O5W—Na2—Na2^iii	148.23 (3)
N7—C5—C6	132.27 (10)	O6W—Na2—Na1	123.59 (3)
C4—C5—C6	118.58 (10)	O7W—Na2—Na1	69.24 (2)
O1—C6—N1	119.65 (10)	O4W—Na2—Na1	45.98 (2)
O1—C6—C5	123.33 (10)	O8W—Na2—Na1	116.94 (3)
N1—C6—C5	117.02 (10)	O6W^iii—Na2—Na1	133.74 (3)
C8—N7—C5	102.17 (9)	O5W—Na2—Na1	46.99 (2)
N7—C8—N9	116.97 (10)	Na2^iii—Na2—Na1	152.11 (2)
N7—C8—H1	119.8 (10)	O6W—Na2—Na1^iv	61.71 (2)
N9—C8—H1	123.2 (10)	O7W—Na2—Na1^iv	145.58 (3)
C8—N9—C4	102.43 (9)	O4W—Na2—Na1^iv	130.43 (3)
C2—N2—H2	116.1 (11)	O8W—Na2—Na1^iv	36.89 (2)
C2—N2—H3	114.6 (11)	O6W^iii—Na2—Na1^iv	88.84 (2)
H2—N2—H3	118.3 (15)	O5W—Na2—Na1^iv	86.20 (2)
O2W—Na1—O8W^i	129.29 (3)	Na2^iii—Na2—Na1^iv	69.952 (16)
O2W—Na1—O3W	80.18 (3)	Na1—Na2—Na1^iv	133.133 (15)
O8W^i—Na1—O3W	80.28 (3)	O6W—Na2—Na1^v	82.63 (3)
O2W—Na1—O7W^ii	81.23 (3)	O7W—Na2—Na1^v	31.08 (2)
O8W^i—Na1—O7W^ii	82.35 (3)	O4W—Na2—Na1^v	90.20 (3)
O3W—Na1—O7W^ii	137.17 (3)	O8W—Na2—Na1^v	138.53 (3)
O2W—Na1—O4W	89.31 (3)	O6W^iii—Na2—Na1^v	55.11 (2)
O8W^i—Na1—O4W	133.30 (3)	O5W—Na2—Na1^v	139.18 (2)
O3W—Na1—O4W	82.48 (3)	Na2^iii—Na2—Na1^v	59.791 (15)
O7W^ii—Na1—O4W	135.43 (3)	Na1—Na2—Na1^v	95.420 (11)
O2W—Na1—O5W	133.84 (3)	Na1^iv—Na2—Na1^v	129.743 (13)
O8W^i—Na1—O5W	90.19 (3)	Na1—O2W—H4	135.2 (12)
O3W—Na1—O5W	136.63 (3)	Na1—O2W—H5	107.2 (11)
O7W^ii—Na1—O5W	81.93 (3)	H4—O2W—H5	105.9 (16)
O4W—Na1—O5W	73.76 (3)	Na1—O3W—H6	115.3 (11)
O2W—Na1—Na2	133.96 (3)	Na1—O3W—H7	116.4 (11)
O8W^i—Na1—Na2	92.43 (3)	H6—O3W—H7	107.5 (16)
O3W—Na1—Na2	90.55 (3)	Na2—O4W—Na1	89.36 (3)
O7W^ii—Na1—Na2	129.13 (3)	Na2—O4W—H8	118.6 (11)
O4W—Na1—Na2	44.66 (2)	Na1—O4W—H8	102.7 (11)
O5W—Na1—Na2	47.38 (2)	Na2—O4W—H9	127.0 (12)
O2W—Na1—Na2^i	91.63 (3)	Na1—O4W—H9	114.1 (11)
O8W^i—Na1—Na2^i	37.66 (2)	H8—O4W—H9	102.3 (16)
O3W—Na1—Na2^i	68.97 (2)	Na1—O5W—Na2	85.63 (3)
O7W^ii—Na1—Na2^i	73.38 (2)	Na1—O5W—H10	106.9 (11)
O4W—Na1—Na2^i	150.81 (3)	Na2—O5W—H10	100.6 (11)
O5W—Na1—Na2^i	123.64 (3)	Na1—O5W—H11	97.1 (11)
Na2—Na1—Na2^i	126.887 (13)	Na2—O5W—H11	153.1 (11)
O2W—Na1—Na2^ii	67.44 (3)	H10—O5W—H11	104.1 (15)
O8W^i—Na1—Na2^ii	74.69 (2)	Na2—O6W—Na2^iii	89.78 (3)
O3W—Na1—Na2^ii	107.34 (3)	Na2—O6W—H12	129.8 (12)
O7W^ii—Na1—Na2^ii	29.93 (2)	Na2^iii—O6W—H12	97.9 (12)
O4W—Na1—Na2^ii	151.99 (3)	Na2—O6W—H13	122.8 (11)
O5W—Na1—Na2^ii	110.65 (3)	Na2^iii—O6W—H13	102.0 (11)
Na2—Na1—Na2^ii	155.40 (2)	H12—O6W—H13	104.0 (16)
Na2^i—Na1—Na2^ii	50.258 (13)	Na2—O7W—Na1^v	118.99 (4)
O6W—Na2—O7W	84.28 (3)	Na2—O7W—H14	118.1 (11)
O6W—Na2—O4W	166.89 (4)	Na1^v—O7W—H14	103.7 (11)
O7W—Na2—O4W	83.93 (3)	Na2—O7W—H15	109.1 (11)
O6W—Na2—O8W	98.26 (3)	Na1^v—O7W—H15	102.2 (11)
O7W—Na2—O8W	169.15 (4)	H14—O7W—H15	102.4 (15)
O4W—Na2—O8W	94.39 (3)	Na1^iv—O8W—Na2	105.45 (3)
O6W—Na2—O6W^iii	90.23 (3)	Na1^iv—O8W—H16	118.8 (12)
O7W—Na2—O6W^iii	86.03 (3)	Na2—O8W—H16	105.4 (12)
O4W—Na2—O6W^iii	94.67 (3)	Na1^iv—O8W—H17	116.0 (11)
O8W—Na2—O6W^iii	83.43 (3)	Na2—O8W—H17	104.6 (11)
O6W—Na2—O5W	104.06 (4)	H16—O8W—H17	105.3 (16)
O7W—Na2—O5W	108.54 (3)
C6—N1—C2—N3	−2.48 (19)	C2—N1—C6—C5	0.76 (16)
C6—N1—C2—N2	−178.65 (11)	N7—C5—C6—O1	−0.1 (2)
N1—C2—N3—C4	2.11 (18)	C4—C5—C6—O1	−178.50 (10)
N2—C2—N3—C4	178.24 (10)	N7—C5—C6—N1	179.31 (11)
C2—N3—C4—N9	−179.64 (11)	C4—C5—C6—N1	0.89 (16)
C2—N3—C4—C5	−0.18 (17)	C4—C5—N7—C8	0.14 (13)
N3—C4—C5—N7	−179.99 (11)	C6—C5—N7—C8	−178.40 (13)
N9—C4—C5—N7	−0.45 (13)	C5—N7—C8—N9	0.23 (14)
N3—C4—C5—C6	−1.22 (18)	N7—C8—N9—C4	−0.49 (14)
N9—C4—C5—C6	178.32 (10)	N3—C4—N9—C8	−179.93 (11)
C2—N1—C6—O1	−179.83 (10)	C5—C4—N9—C8	0.54 (13)

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x, −y+1/2, z−1/2; (iii) −x, −y, −z+1; (iv) −x, y−1/2, −z+1/2; (v) x, −y+1/2, z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N3	0.850 (18)	2.117 (18)	2.9544 (14)	168.4 (15)
O3W—H7···N3	0.830 (17)	1.990 (17)	2.7973 (13)	164.0 (16)
O4W—H9···N9	0.805 (18)	2.177 (18)	2.9811 (14)	176.7 (16)
O7W—H15···O3W	0.825 (17)	1.937 (17)	2.7540 (12)	170.1 (16)
O6W—H12···O2W^iv	0.800 (18)	2.000 (18)	2.7911 (12)	170.1 (16)
O3W—H6···O5W^i	0.821 (17)	2.121 (17)	2.9186 (12)	163.6 (15)
O2W—H4···N9^ii	0.794 (17)	1.990 (18)	2.7799 (13)	173.0 (16)
O4W—H8···N1^vi	0.807 (17)	2.000 (17)	2.8044 (13)	175.2 (16)
O5W—H10···O1^vi	0.840 (17)	1.925 (17)	2.7566 (11)	170.1 (15)
O8W—H16···O1^vi	0.783 (17)	2.056 (18)	2.8291 (12)	169.1 (16)
O5W—H11···O1^vii	0.818 (17)	1.970 (18)	2.7791 (13)	170.1 (16)
O6W—H13···N7^viii	0.851 (17)	2.065 (17)	2.9078 (13)	171.0 (15)
O7W—H14···O1^viii	0.825 (17)	1.991 (17)	2.7827 (12)	160.6 (15)
O8W—H17···N7^ix	0.831 (17)	1.961 (18)	2.7876 (14)	172.7 (15)

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x, −y+1/2, z−1/2; (iv) −x, y−1/2, −z+1/2; (vi) −x+1, y−1/2, −z+1/2; (vii) x−1, −y+1/2, z−1/2; (viii) x−1, y, z; (ix) −x+1, −y, −z+1.

disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate (GuaNa_150K)

Crystal data

2(Na)·7(H2O)·C5H3N5O	F(000) = 672
Mr = 321.21	Dx = 1.581 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 10.5318 (2) Å	Cell parameters from 7122 reflections
b = 11.68404 (19) Å	θ = 2.7–29.6°
c = 11.1931 (2) Å	µ = 0.20 mm^−1
β = 101.563 (2)°	T = 150 K
V = 1349.40 (5) Å^3	Prism, colourless
Z = 4	0.5 × 0.5 × 0.25 mm

Data collection

STOE IPDS 2 diffractometer	3781 independent reflections
Radiation source: sealed X-ray tube, 12 x 0.4 mm long-fine focus	3058 reflections with I > 2σ(I)
Plane graphite monochromator	Rint = 0.052
Detector resolution: 6.67 pixels mm^-1	θmax = 29.6°, θmin = 2.0°
rotation method scans	h = −14→14
Absorption correction: multi-scan CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −16→16
Tmin = 0.815, Tmax = 1.000	l = −15→14
12926 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.032	Hydrogen site location: difference Fourier map
wR(F^2) = 0.088	Only H-atom coordinates refined
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0401P)^2 + 0.6266P] where P = (Fo^2 + 2Fc^2)/3
3781 reflections	(Δ/σ)max < 0.001
232 parameters	Δρmax = 0.54 e Å^−3
0 restraints	Δρmin = −0.26 e Å^−3

Special details

Geometry. 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
N1	0.65506 (10)	0.48267 (8)	0.34799 (9)	0.0138 (2)
C2	0.52588 (12)	0.48291 (9)	0.33938 (11)	0.0144 (2)
N3	0.45267 (9)	0.40209 (8)	0.37648 (10)	0.0145 (2)
C4	0.52371 (11)	0.31312 (9)	0.43255 (11)	0.0126 (2)
C5	0.65781 (11)	0.30506 (9)	0.44954 (11)	0.0129 (2)
C6	0.72603 (11)	0.39372 (9)	0.40422 (10)	0.0120 (2)
N7	0.69808 (10)	0.20364 (8)	0.50918 (10)	0.0157 (2)
C8	0.58599 (12)	0.15765 (10)	0.52348 (12)	0.0171 (2)
H1	0.5865 (16)	0.0878 (14)	0.5632 (15)	0.021*
N9	0.47637 (10)	0.21785 (8)	0.47934 (10)	0.0152 (2)
N2	0.46148 (11)	0.57470 (9)	0.27904 (12)	0.0223 (2)
H2	0.3812 (18)	0.5862 (15)	0.2919 (16)	0.027*
H3	0.5108 (17)	0.6347 (16)	0.2703 (16)	0.027*
O1	0.85047 (8)	0.39317 (7)	0.41329 (8)	0.01376 (17)
Na1	0.11571 (5)	0.25436 (4)	0.18342 (4)	0.01420 (11)
Na2	0.04853 (5)	0.04506 (4)	0.37241 (4)	0.01441 (11)
O2W	0.30748 (9)	0.32579 (8)	0.13576 (9)	0.01759 (18)
H4	0.3540 (17)	0.3068 (14)	0.0910 (16)	0.021*
H5	0.3593 (17)	0.3433 (14)	0.2022 (17)	0.021*
O3W	0.18447 (9)	0.38018 (7)	0.35525 (9)	0.01657 (18)
H6	0.1456 (17)	0.4408 (15)	0.3536 (15)	0.020*
H7	0.2627 (18)	0.3937 (14)	0.3735 (15)	0.020*
O4W	0.24329 (9)	0.11480 (7)	0.31972 (9)	0.01566 (18)
H8	0.2776 (16)	0.0742 (14)	0.2746 (15)	0.019*
H9	0.3043 (17)	0.1405 (14)	0.3648 (16)	0.019*
O5W	−0.00206 (9)	0.06867 (7)	0.14520 (8)	0.01482 (17)
H10	0.0500 (16)	0.0212 (14)	0.1255 (15)	0.018*
H11	−0.0481 (17)	0.0870 (14)	0.0836 (16)	0.018*
O6W	−0.15477 (9)	0.02108 (8)	0.42398 (9)	0.01755 (19)
H12	−0.2049 (17)	−0.0295 (15)	0.4078 (15)	0.021*
H13	−0.2007 (16)	0.0781 (15)	0.4401 (15)	0.021*
O7W	0.04310 (9)	0.22697 (7)	0.46286 (8)	0.01583 (18)
H14	−0.0263 (17)	0.2633 (14)	0.4496 (15)	0.019*
H15	0.0935 (16)	0.2710 (14)	0.4381 (15)	0.019*
O8W	0.08253 (9)	−0.14993 (7)	0.31515 (9)	0.01447 (17)
H16	0.1075 (16)	−0.1456 (14)	0.2505 (16)	0.017*
H17	0.1449 (16)	−0.1723 (14)	0.3672 (16)	0.017*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0129 (5)	0.0140 (4)	0.0147 (5)	−0.0011 (3)	0.0030 (4)	0.0020 (3)
C2	0.0131 (6)	0.0152 (5)	0.0144 (6)	0.0006 (4)	0.0018 (4)	0.0005 (4)
N3	0.0104 (5)	0.0158 (4)	0.0171 (5)	−0.0005 (3)	0.0024 (4)	0.0018 (4)
C4	0.0102 (5)	0.0160 (5)	0.0118 (5)	−0.0008 (4)	0.0025 (4)	−0.0003 (4)
C5	0.0100 (5)	0.0143 (5)	0.0141 (6)	0.0005 (4)	0.0017 (4)	0.0018 (4)
C6	0.0112 (5)	0.0151 (5)	0.0097 (5)	−0.0003 (4)	0.0022 (4)	−0.0006 (4)
N7	0.0145 (5)	0.0155 (4)	0.0169 (5)	0.0021 (4)	0.0024 (4)	0.0040 (4)
C8	0.0145 (6)	0.0165 (5)	0.0202 (6)	0.0006 (4)	0.0033 (5)	0.0031 (4)
N9	0.0122 (5)	0.0160 (4)	0.0176 (5)	−0.0002 (3)	0.0035 (4)	0.0019 (4)
N2	0.0164 (6)	0.0186 (5)	0.0318 (7)	0.0037 (4)	0.0044 (5)	0.0096 (4)
O1	0.0085 (4)	0.0183 (4)	0.0145 (4)	−0.0015 (3)	0.0023 (3)	−0.0002 (3)
Na1	0.0133 (2)	0.0136 (2)	0.0157 (3)	−0.00049 (16)	0.00299 (18)	−0.00010 (17)
Na2	0.0151 (2)	0.0132 (2)	0.0157 (2)	0.00005 (16)	0.00501 (19)	−0.00015 (17)
O2W	0.0141 (4)	0.0227 (4)	0.0169 (5)	−0.0012 (3)	0.0053 (4)	−0.0027 (3)
O3W	0.0106 (4)	0.0150 (4)	0.0244 (5)	0.0007 (3)	0.0043 (4)	−0.0023 (3)
O4W	0.0122 (4)	0.0167 (4)	0.0183 (5)	−0.0003 (3)	0.0036 (3)	−0.0042 (3)
O5W	0.0157 (4)	0.0139 (4)	0.0142 (4)	0.0026 (3)	0.0012 (3)	0.0005 (3)
O6W	0.0147 (4)	0.0154 (4)	0.0234 (5)	−0.0010 (3)	0.0059 (4)	−0.0033 (3)
O7W	0.0155 (4)	0.0140 (4)	0.0187 (5)	0.0022 (3)	0.0053 (3)	0.0007 (3)
O8W	0.0129 (4)	0.0179 (4)	0.0125 (4)	0.0010 (3)	0.0021 (3)	0.0021 (3)

Geometric parameters (Å, º)

N1—C2	1.3445 (15)	Na1—Na2^ii	4.1382 (7)
N1—C6	1.3587 (15)	Na2—O6W	2.3433 (10)
C2—N3	1.3368 (14)	Na2—O7W	2.3599 (9)
C2—N2	1.3721 (16)	Na2—O4W	2.3884 (10)
N3—C4	1.3587 (15)	Na2—O8W	2.4128 (9)
C4—N9	1.3663 (14)	Na2—O6W^iii	2.4537 (11)
C4—C5	1.3899 (15)	Na2—O5W	2.5069 (10)
C5—N7	1.3843 (14)	Na2—Na2^iii	3.3885 (9)
C5—C6	1.4116 (15)	O2W—H4	0.799 (18)
C6—O1	1.2941 (14)	O2W—H5	0.855 (19)
N7—C8	1.3356 (15)	O3W—H6	0.817 (17)
C8—N9	1.3575 (16)	O3W—H7	0.823 (18)
C8—H1	0.929 (16)	O4W—H8	0.827 (17)
N2—H2	0.896 (18)	O4W—H9	0.792 (18)
N2—H3	0.889 (18)	O5W—H10	0.839 (17)
Na1—O2W	2.3435 (10)	O5W—H11	0.789 (18)
Na1—O8W^i	2.3713 (10)	O6W—H12	0.789 (18)
Na1—O3W	2.4138 (10)	O6W—H13	0.864 (18)
Na1—O4W	2.4434 (10)	O7W—H14	0.832 (18)
Na1—O7W^ii	2.4435 (11)	O7W—H15	0.826 (17)
Na1—O5W	2.4932 (10)	O8W—H16	0.820 (18)
Na1—Na2	3.3994 (6)	O8W—H17	0.828 (18)
Na1—Na2^i	3.8059 (6)
C2—N1—C6	119.31 (10)	O4W—Na2—O5W	74.36 (3)
N3—C2—N1	127.92 (11)	O8W—Na2—O5W	81.20 (3)
N3—C2—N2	116.49 (11)	O6W^iii—Na2—O5W	160.31 (4)
N1—C2—N2	115.48 (10)	O6W—Na2—Na2^iii	46.40 (3)
C2—N3—C4	112.67 (10)	O7W—Na2—Na2^iii	83.16 (3)
N3—C4—N9	126.22 (10)	O4W—Na2—Na2^iii	137.16 (4)
N3—C4—C5	124.43 (10)	O8W—Na2—Na2^iii	90.94 (3)
N9—C4—C5	109.34 (10)	O6W^iii—Na2—Na2^iii	43.75 (2)
N7—C5—C4	109.19 (9)	O5W—Na2—Na2^iii	148.28 (3)
N7—C5—C6	132.27 (11)	O6W—Na2—Na1	123.62 (3)
C4—C5—C6	118.52 (10)	O7W—Na2—Na1	69.20 (2)
O1—C6—N1	119.64 (10)	O4W—Na2—Na1	45.95 (2)
O1—C6—C5	123.27 (10)	O8W—Na2—Na1	116.97 (3)
N1—C6—C5	117.09 (10)	O6W^iii—Na2—Na1	133.75 (3)
C8—N7—C5	102.09 (10)	O5W—Na2—Na1	47.00 (2)
N7—C8—N9	117.10 (10)	Na2^iii—Na2—Na1	152.09 (2)
N7—C8—H1	119.4 (10)	O6W—Na2—Na1^iv	61.72 (2)
N9—C8—H1	123.5 (10)	O7W—Na2—Na1^iv	145.58 (3)
C8—N9—C4	102.28 (10)	O4W—Na2—Na1^iv	130.43 (3)
C2—N2—H2	115.3 (11)	O8W—Na2—Na1^iv	36.92 (2)
C2—N2—H3	115.3 (12)	O6W^iii—Na2—Na1^iv	88.80 (3)
H2—N2—H3	119.4 (16)	O5W—Na2—Na1^iv	86.24 (2)
O2W—Na1—O8W^i	129.33 (4)	Na2^iii—Na2—Na1^iv	69.951 (16)
O2W—Na1—O3W	80.21 (4)	Na1—Na2—Na1^iv	133.177 (15)
O8W^i—Na1—O3W	80.29 (3)	O6W—Na2—Na1^v	82.59 (3)
O2W—Na1—O4W	89.35 (3)	O7W—Na2—Na1^v	31.11 (2)
O8W^i—Na1—O4W	133.26 (4)	O4W—Na2—Na1^v	90.23 (3)
O3W—Na1—O4W	82.49 (4)	O8W—Na2—Na1^v	138.48 (3)
O2W—Na1—O7W^ii	81.24 (4)	O6W^iii—Na2—Na1^v	55.09 (2)
O8W^i—Na1—O7W^ii	82.36 (3)	O5W—Na2—Na1^v	139.19 (3)
O3W—Na1—O7W^ii	137.21 (3)	Na2^iii—Na2—Na1^v	59.766 (15)
O4W—Na1—O7W^ii	135.39 (4)	Na1—Na2—Na1^v	95.408 (11)
O2W—Na1—O5W	133.84 (4)	Na1^iv—Na2—Na1^v	129.716 (13)
O8W^i—Na1—O5W	90.18 (3)	Na1—O2W—H4	135.1 (12)
O3W—Na1—O5W	136.57 (4)	Na1—O2W—H5	108.5 (11)
O4W—Na1—O5W	73.67 (3)	H4—O2W—H5	104.3 (17)
O7W^ii—Na1—O5W	81.96 (3)	Na1—O3W—H6	116.1 (12)
O2W—Na1—Na2	133.96 (3)	Na1—O3W—H7	116.1 (12)
O8W^i—Na1—Na2	92.39 (3)	H6—O3W—H7	108.1 (16)
O3W—Na1—Na2	90.51 (3)	Na2—O4W—Na1	89.42 (3)
O4W—Na1—Na2	44.63 (2)	Na2—O4W—H8	117.2 (11)
O7W^ii—Na1—Na2	129.12 (3)	Na1—O4W—H8	104.7 (11)
O5W—Na1—Na2	47.34 (2)	Na2—O4W—H9	126.9 (12)
O2W—Na1—Na2^i	91.65 (3)	Na1—O4W—H9	114.8 (12)
O8W^i—Na1—Na2^i	37.67 (2)	H8—O4W—H9	102.0 (16)
O3W—Na1—Na2^i	68.97 (3)	Na1—O5W—Na2	85.67 (3)
O4W—Na1—Na2^i	150.81 (3)	Na1—O5W—H10	106.9 (11)
O7W^ii—Na1—Na2^i	73.42 (2)	Na2—O5W—H10	100.2 (11)
O5W—Na1—Na2^i	123.67 (3)	Na1—O5W—H11	96.4 (12)
Na2—Na1—Na2^i	126.852 (13)	Na2—O5W—H11	152.3 (12)
O2W—Na1—Na2^ii	67.46 (3)	H10—O5W—H11	105.6 (16)
O8W^i—Na1—Na2^ii	74.71 (3)	Na2—O6W—Na2^iii	89.85 (4)
O3W—Na1—Na2^ii	107.38 (3)	Na2—O6W—H12	129.5 (12)
O4W—Na1—Na2^ii	152.02 (3)	Na2^iii—O6W—H12	97.9 (12)
O7W^ii—Na1—Na2^ii	29.93 (2)	Na2—O6W—H13	122.4 (11)
O5W—Na1—Na2^ii	110.68 (3)	Na2^iii—O6W—H13	102.7 (11)
Na2—Na1—Na2^ii	155.38 (2)	H12—O6W—H13	104.4 (16)
Na2^i—Na1—Na2^ii	50.285 (13)	Na2—O7W—Na1^v	118.96 (4)
O6W—Na2—O7W	84.27 (3)	Na2—O7W—H14	118.6 (11)
O6W—Na2—O4W	166.89 (4)	Na1^v—O7W—H14	102.8 (12)
O7W—Na2—O4W	83.94 (3)	Na2—O7W—H15	110.1 (11)
O6W—Na2—O8W	98.29 (3)	Na1^v—O7W—H15	101.0 (12)
O7W—Na2—O8W	169.13 (4)	H14—O7W—H15	102.9 (16)
O4W—Na2—O8W	94.36 (3)	Na1^iv—O8W—Na2	105.41 (4)
O6W—Na2—O6W^iii	90.15 (4)	Na1^iv—O8W—H16	118.3 (11)
O7W—Na2—O6W^iii	86.04 (3)	Na2—O8W—H16	105.5 (11)
O4W—Na2—O6W^iii	94.73 (4)	Na1^iv—O8W—H17	114.9 (11)
O8W—Na2—O6W^iii	83.40 (3)	Na2—O8W—H17	104.5 (11)
O6W—Na2—O5W	104.14 (4)	H16—O8W—H17	106.9 (16)
O7W—Na2—O5W	108.52 (3)
C6—N1—C2—N3	−2.62 (19)	C2—N1—C6—C5	0.71 (16)
C6—N1—C2—N2	−178.70 (11)	N7—C5—C6—O1	−0.3 (2)
N1—C2—N3—C4	2.39 (18)	C4—C5—C6—O1	−178.64 (11)
N2—C2—N3—C4	178.44 (11)	N7—C5—C6—N1	179.28 (12)
C2—N3—C4—N9	−179.56 (11)	C4—C5—C6—N1	0.93 (17)
C2—N3—C4—C5	−0.45 (17)	C4—C5—N7—C8	0.24 (13)
N3—C4—C5—N7	−179.80 (11)	C6—C5—N7—C8	−178.22 (13)
N9—C4—C5—N7	−0.56 (14)	C5—N7—C8—N9	0.17 (15)
N3—C4—C5—C6	−1.09 (18)	N7—C8—N9—C4	−0.50 (15)
N9—C4—C5—C6	178.14 (10)	N3—C4—N9—C8	179.83 (11)
C2—N1—C6—O1	−179.70 (10)	C5—C4—N9—C8	0.61 (13)

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x, −y+1/2, z−1/2; (iii) −x, −y, −z+1; (iv) −x, y−1/2, −z+1/2; (v) x, −y+1/2, z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N3	0.855 (19)	2.115 (19)	2.9566 (15)	168.0 (16)
O3W—H7···N3	0.823 (18)	1.997 (18)	2.7985 (13)	164.3 (16)
O4W—H9···N9	0.792 (18)	2.194 (18)	2.9848 (14)	176.2 (17)
O7W—H15···O3W	0.826 (17)	1.940 (18)	2.7551 (12)	169.2 (17)
O6W—H12···O2W^iv	0.789 (18)	2.013 (19)	2.7945 (13)	170.6 (17)
O3W—H6···O5W^i	0.817 (17)	2.127 (18)	2.9218 (12)	164.3 (16)
O2W—H4···N9^ii	0.799 (18)	1.988 (18)	2.7817 (13)	172.1 (16)
O4W—H8···N1^vi	0.827 (17)	1.980 (17)	2.8034 (13)	173.9 (16)
O5W—H10···O1^vi	0.839 (17)	1.926 (18)	2.7570 (11)	170.4 (16)
O8W—H16···O1^vi	0.820 (18)	2.021 (18)	2.8307 (12)	169.1 (16)
O5W—H11···O1^vii	0.789 (18)	2.003 (18)	2.7808 (13)	168.6 (17)
O6W—H13···N7^viii	0.864 (18)	2.053 (18)	2.9075 (13)	170.0 (16)
O7W—H14···O1^viii	0.832 (18)	1.985 (18)	2.7827 (12)	160.3 (16)
O8W—H17···N7^ix	0.828 (18)	1.966 (18)	2.7888 (14)	172.0 (16)

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x, −y+1/2, z−1/2; (iv) −x, y−1/2, −z+1/2; (vi) −x+1, y−1/2, −z+1/2; (vii) x−1, −y+1/2, z−1/2; (viii) x−1, y, z; (ix) −x+1, −y, −z+1.

disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate (GuaNa_175K)

Crystal data

2(Na)·7(H2O)·C5H3N5O	F(000) = 672
Mr = 321.21	Dx = 1.577 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 10.5340 (2) Å	Cell parameters from 7028 reflections
b = 11.69648 (19) Å	θ = 2.6–29.6°
c = 11.2042 (2) Å	µ = 0.20 mm^−1
β = 101.545 (2)°	T = 175 K
V = 1352.54 (5) Å^3	Prism, colourless
Z = 4	0.5 × 0.5 × 0.25 mm

Data collection

STOE IPDS 2 diffractometer	3797 independent reflections
Radiation source: sealed X-ray tube, 12 x 0.4 mm long-fine focus	3045 reflections with I > 2σ(I)
Plane graphite monochromator	Rint = 0.051
Detector resolution: 6.67 pixels mm^-1	θmax = 29.6°, θmin = 2.0°
rotation method scans	h = −14→14
Absorption correction: multi-scan CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −16→16
Tmin = 0.977, Tmax = 1.000	l = −15→14
12962 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.033	Hydrogen site location: difference Fourier map
wR(F^2) = 0.091	Only H-atom coordinates refined
S = 1.08	w = 1/[σ^2(Fo^2) + (0.0375P)^2 + 0.7155P] where P = (Fo^2 + 2Fc^2)/3
3797 reflections	(Δ/σ)max < 0.001
232 parameters	Δρmax = 0.47 e Å^−3
0 restraints	Δρmin = −0.23 e Å^−3

Special details

Geometry. 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
N1	0.65512 (10)	0.48244 (9)	0.34798 (10)	0.0156 (2)
C2	0.52606 (12)	0.48245 (10)	0.33949 (12)	0.0165 (2)
N3	0.45286 (10)	0.40186 (9)	0.37636 (10)	0.0167 (2)
C4	0.52390 (12)	0.31286 (10)	0.43233 (11)	0.0142 (2)
C5	0.65769 (12)	0.30512 (10)	0.44904 (12)	0.0146 (2)
C6	0.72622 (12)	0.39355 (10)	0.40418 (11)	0.0137 (2)
N7	0.69824 (11)	0.20365 (9)	0.50882 (11)	0.0183 (2)
C8	0.58620 (13)	0.15774 (11)	0.52339 (13)	0.0190 (3)
H1	0.5873 (16)	0.0875 (15)	0.5627 (16)	0.023*
N9	0.47673 (11)	0.21767 (9)	0.47920 (11)	0.0177 (2)
N2	0.46152 (13)	0.57440 (11)	0.27944 (13)	0.0254 (3)
H2	0.3807 (19)	0.5855 (16)	0.2875 (17)	0.030*
H3	0.5107 (19)	0.6349 (17)	0.2722 (17)	0.030*
O1	0.85044 (8)	0.39312 (7)	0.41319 (8)	0.01606 (19)
Na1	0.11585 (5)	0.25441 (4)	0.18321 (5)	0.01652 (12)
Na2	0.04851 (5)	0.04510 (4)	0.37224 (5)	0.01659 (12)
O2W	0.30757 (10)	0.32572 (9)	0.13555 (10)	0.0205 (2)
H4	0.3521 (18)	0.3073 (15)	0.0920 (18)	0.025*
H5	0.3594 (18)	0.3419 (15)	0.2049 (18)	0.025*
O3W	0.18468 (10)	0.38008 (8)	0.35509 (9)	0.0192 (2)
H6	0.1476 (18)	0.4406 (16)	0.3523 (16)	0.023*
H7	0.2641 (19)	0.3931 (15)	0.3722 (16)	0.023*
O4W	0.24331 (10)	0.11476 (8)	0.31955 (10)	0.01802 (19)
H8	0.2787 (17)	0.0762 (15)	0.2747 (16)	0.022*
H9	0.3044 (18)	0.1404 (15)	0.3647 (17)	0.022*
O5W	−0.00206 (10)	0.06869 (8)	0.14499 (9)	0.01695 (18)
H10	0.0502 (17)	0.0226 (15)	0.1253 (16)	0.020*
H11	−0.0497 (18)	0.0869 (15)	0.0812 (17)	0.020*
O6W	−0.15495 (10)	0.02091 (8)	0.42385 (9)	0.0204 (2)
H12	−0.2070 (18)	−0.0317 (16)	0.4087 (16)	0.024*
H13	−0.1997 (18)	0.0763 (16)	0.4413 (17)	0.024*
O7W	0.04302 (10)	0.22693 (8)	0.46267 (9)	0.01840 (19)
H14	−0.0258 (19)	0.2632 (15)	0.4468 (16)	0.022*
H15	0.0919 (18)	0.2699 (15)	0.4377 (17)	0.022*
O8W	0.08245 (9)	−0.14993 (8)	0.31525 (9)	0.01689 (19)
H16	0.1095 (17)	−0.1451 (15)	0.2533 (17)	0.020*
H17	0.1471 (18)	−0.1725 (15)	0.3664 (17)	0.020*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0138 (5)	0.0169 (4)	0.0161 (5)	−0.0016 (4)	0.0032 (4)	0.0019 (4)
C2	0.0151 (6)	0.0171 (5)	0.0170 (6)	0.0011 (4)	0.0029 (5)	0.0012 (4)
N3	0.0111 (5)	0.0193 (5)	0.0195 (6)	−0.0009 (4)	0.0027 (4)	0.0016 (4)
C4	0.0115 (6)	0.0181 (5)	0.0132 (6)	−0.0008 (4)	0.0027 (4)	−0.0002 (4)
C5	0.0113 (6)	0.0168 (5)	0.0160 (6)	0.0006 (4)	0.0033 (4)	0.0016 (4)
C6	0.0116 (6)	0.0171 (5)	0.0127 (6)	−0.0010 (4)	0.0032 (4)	−0.0015 (4)
N7	0.0150 (5)	0.0183 (5)	0.0212 (6)	0.0024 (4)	0.0027 (4)	0.0044 (4)
C8	0.0171 (6)	0.0193 (6)	0.0204 (7)	0.0002 (5)	0.0036 (5)	0.0047 (5)
N9	0.0130 (5)	0.0194 (5)	0.0208 (6)	−0.0004 (4)	0.0042 (4)	0.0034 (4)
N2	0.0175 (6)	0.0222 (5)	0.0364 (7)	0.0043 (4)	0.0049 (5)	0.0108 (5)
O1	0.0092 (4)	0.0212 (4)	0.0181 (5)	−0.0014 (3)	0.0035 (3)	0.0003 (3)
Na1	0.0151 (3)	0.0165 (2)	0.0180 (3)	−0.00069 (18)	0.0036 (2)	−0.00009 (19)
Na2	0.0171 (3)	0.0159 (2)	0.0177 (3)	0.00010 (18)	0.0057 (2)	0.00003 (18)
O2W	0.0162 (5)	0.0273 (5)	0.0192 (5)	−0.0013 (4)	0.0068 (4)	−0.0033 (4)
O3W	0.0125 (5)	0.0184 (4)	0.0274 (6)	0.0007 (3)	0.0056 (4)	−0.0022 (4)
O4W	0.0144 (5)	0.0207 (4)	0.0195 (5)	−0.0003 (3)	0.0048 (4)	−0.0042 (4)
O5W	0.0171 (5)	0.0174 (4)	0.0157 (5)	0.0031 (3)	0.0018 (4)	0.0009 (3)
O6W	0.0166 (5)	0.0189 (4)	0.0269 (5)	−0.0009 (4)	0.0076 (4)	−0.0036 (4)
O7W	0.0175 (5)	0.0169 (4)	0.0218 (5)	0.0029 (3)	0.0063 (4)	0.0017 (3)
O8W	0.0141 (4)	0.0212 (4)	0.0154 (5)	0.0009 (3)	0.0030 (4)	0.0027 (3)

Geometric parameters (Å, º)

N1—C2	1.3437 (16)	Na1—Na2^ii	4.1415 (7)
N1—C6	1.3600 (16)	Na2—O6W	2.3460 (11)
C2—N3	1.3347 (15)	Na2—O7W	2.3614 (10)
C2—N2	1.3742 (17)	Na2—O4W	2.3892 (10)
N3—C4	1.3597 (16)	Na2—O8W	2.4148 (10)
C4—N9	1.3663 (15)	Na2—O6W^iii	2.4592 (12)
C4—C5	1.3870 (17)	Na2—O5W	2.5100 (11)
C5—N7	1.3874 (16)	Na2—Na2^iii	3.3947 (10)
C5—C6	1.4103 (16)	O2W—H4	0.77 (2)
C6—O1	1.2921 (15)	O2W—H5	0.88 (2)
N7—C8	1.3360 (16)	O3W—H6	0.806 (19)
C8—N9	1.3557 (17)	O3W—H7	0.835 (19)
C8—H1	0.931 (17)	O4W—H8	0.818 (19)
N2—H2	0.88 (2)	O4W—H9	0.794 (19)
N2—H3	0.89 (2)	O5W—H10	0.831 (18)
Na1—O2W	2.3433 (11)	O5W—H11	0.815 (19)
Na1—O8W^i	2.3728 (10)	O6W—H12	0.82 (2)
Na1—O3W	2.4158 (11)	O6W—H13	0.847 (19)
Na1—O4W	2.4460 (11)	O7W—H14	0.828 (19)
Na1—O7W^ii	2.4461 (12)	O7W—H15	0.809 (19)
Na1—O5W	2.4964 (10)	O8W—H16	0.804 (19)
Na1—Na2	3.4035 (7)	O8W—H17	0.840 (19)
Na1—Na2^i	3.8097 (7)
C2—N1—C6	119.24 (10)	O4W—Na2—O5W	74.35 (4)
N3—C2—N1	128.10 (12)	O8W—Na2—O5W	81.27 (4)
N3—C2—N2	116.38 (12)	O6W^iii—Na2—O5W	160.33 (4)
N1—C2—N2	115.42 (11)	O6W—Na2—Na2^iii	46.42 (3)
C2—N3—C4	112.63 (10)	O7W—Na2—Na2^iii	83.15 (3)
N3—C4—N9	126.31 (11)	O4W—Na2—Na2^iii	137.12 (4)
N3—C4—C5	124.25 (11)	O8W—Na2—Na2^iii	90.85 (3)
N9—C4—C5	109.44 (11)	O6W^iii—Na2—Na2^iii	43.71 (3)
C4—C5—N7	109.11 (10)	O5W—Na2—Na2^iii	148.32 (4)
C4—C5—C6	118.87 (11)	O6W—Na2—Na1	123.68 (3)
N7—C5—C6	132.01 (11)	O7W—Na2—Na1	69.22 (3)
O1—C6—N1	119.63 (11)	O4W—Na2—Na1	45.94 (3)
O1—C6—C5	123.50 (11)	O8W—Na2—Na1	117.04 (3)
N1—C6—C5	116.87 (11)	O6W^iii—Na2—Na1	133.70 (3)
C8—N7—C5	102.04 (10)	O5W—Na2—Na1	47.00 (2)
N7—C8—N9	117.08 (11)	Na2^iii—Na2—Na1	152.10 (3)
N7—C8—H1	119.0 (11)	O6W—Na2—Na1^iv	61.63 (3)
N9—C8—H1	123.9 (11)	O7W—Na2—Na1^iv	145.53 (3)
C8—N9—C4	102.33 (10)	O4W—Na2—Na1^iv	130.45 (3)
C2—N2—H2	117.2 (12)	O8W—Na2—Na1^iv	36.89 (2)
C2—N2—H3	115.2 (13)	O6W^iii—Na2—Na1^iv	88.80 (3)
H2—N2—H3	118.9 (17)	O5W—Na2—Na1^iv	86.30 (3)
O2W—Na1—O8W^i	129.34 (4)	Na2^iii—Na2—Na1^iv	69.907 (17)
O2W—Na1—O3W	80.23 (4)	Na1—Na2—Na1^iv	133.235 (16)
O8W^i—Na1—O3W	80.30 (4)	O6W—Na2—Na1^v	82.65 (3)
O2W—Na1—O4W	89.40 (4)	O7W—Na2—Na1^v	31.12 (3)
O8W^i—Na1—O4W	133.19 (4)	O4W—Na2—Na1^v	90.22 (3)
O3W—Na1—O4W	82.46 (4)	O8W—Na2—Na1^v	138.41 (3)
O2W—Na1—O7W^ii	81.28 (4)	O6W^iii—Na2—Na1^v	55.02 (3)
O8W^i—Na1—O7W^ii	82.34 (4)	O5W—Na2—Na1^v	139.20 (3)
O3W—Na1—O7W^ii	137.26 (4)	Na2^iii—Na2—Na1^v	59.757 (16)
O4W—Na1—O7W^ii	135.43 (4)	Na1—Na2—Na1^v	95.411 (12)
O2W—Na1—O5W	133.83 (4)	Na1^iv—Na2—Na1^v	129.664 (14)
O8W^i—Na1—O5W	90.17 (4)	Na1—O2W—H4	134.8 (13)
O3W—Na1—O5W	136.54 (4)	Na1—O2W—H5	106.7 (12)
O4W—Na1—O5W	73.63 (4)	H4—O2W—H5	105.8 (18)
O7W^ii—Na1—O5W	81.93 (4)	Na1—O3W—H6	116.0 (13)
O2W—Na1—Na2	133.97 (3)	Na1—O3W—H7	114.9 (12)
O8W^i—Na1—Na2	92.36 (3)	H6—O3W—H7	107.8 (17)
O3W—Na1—Na2	90.48 (3)	Na2—O4W—Na1	89.47 (4)
O4W—Na1—Na2	44.59 (2)	Na2—O4W—H8	118.9 (12)
O7W^ii—Na1—Na2	129.09 (3)	Na1—O4W—H8	104.2 (12)
O5W—Na1—Na2	47.34 (3)	Na2—O4W—H9	126.7 (13)
O2W—Na1—Na2^i	91.69 (3)	Na1—O4W—H9	114.8 (13)
O8W^i—Na1—Na2^i	37.66 (2)	H8—O4W—H9	100.9 (17)
O3W—Na1—Na2^i	68.96 (3)	Na1—O5W—Na2	85.66 (3)
O4W—Na1—Na2^i	150.76 (3)	Na1—O5W—H10	106.1 (12)
O7W^ii—Na1—Na2^i	73.45 (3)	Na2—O5W—H10	100.4 (12)
O5W—Na1—Na2^i	123.67 (3)	Na1—O5W—H11	97.0 (12)
Na2—Na1—Na2^i	126.794 (15)	Na2—O5W—H11	152.4 (12)
O2W—Na1—Na2^ii	67.48 (3)	H10—O5W—H11	105.1 (17)
O8W^i—Na1—Na2^ii	74.71 (3)	Na2—O6W—Na2^iii	89.86 (4)
O3W—Na1—Na2^ii	107.44 (3)	Na2—O6W—H12	130.2 (13)
O4W—Na1—Na2^ii	152.09 (3)	Na2^iii—O6W—H12	96.8 (13)
O7W^ii—Na1—Na2^ii	29.93 (2)	Na2—O6W—H13	122.9 (12)
O5W—Na1—Na2^ii	110.66 (3)	Na2^iii—O6W—H13	101.3 (12)
Na2—Na1—Na2^ii	155.35 (2)	H12—O6W—H13	104.1 (17)
Na2^i—Na1—Na2^ii	50.336 (14)	Na2—O7W—Na1^v	118.95 (4)
O6W—Na2—O7W	84.31 (4)	Na2—O7W—H14	117.7 (12)
O6W—Na2—O4W	166.96 (4)	Na1^v—O7W—H14	104.8 (12)
O7W—Na2—O4W	83.97 (4)	Na2—O7W—H15	109.8 (13)
O6W—Na2—O8W	98.17 (4)	Na1^v—O7W—H15	101.6 (13)
O7W—Na2—O8W	169.09 (4)	H14—O7W—H15	101.4 (17)
O4W—Na2—O8W	94.41 (4)	Na1^iv—O8W—Na2	105.45 (4)
O6W—Na2—O6W^iii	90.13 (4)	Na1^iv—O8W—H16	120.3 (12)
O7W—Na2—O6W^iii	85.98 (4)	Na2—O8W—H16	105.0 (12)
O4W—Na2—O6W^iii	94.72 (4)	Na1^iv—O8W—H17	116.2 (12)
O8W—Na2—O6W^iii	83.39 (4)	Na2—O8W—H17	105.1 (12)
O6W—Na2—O5W	104.14 (4)	H16—O8W—H17	103.4 (17)
O7W—Na2—O5W	108.53 (4)
C6—N1—C2—N3	−2.7 (2)	C2—N1—C6—C5	0.84 (18)
C6—N1—C2—N2	−178.87 (12)	C4—C5—C6—O1	−178.65 (11)
N1—C2—N3—C4	2.4 (2)	N7—C5—C6—O1	−0.1 (2)
N2—C2—N3—C4	178.57 (12)	C4—C5—C6—N1	0.79 (18)
C2—N3—C4—N9	−179.68 (12)	N7—C5—C6—N1	179.37 (13)
C2—N3—C4—C5	−0.47 (18)	C4—C5—N7—C8	0.15 (14)
N3—C4—C5—N7	−179.88 (12)	C6—C5—N7—C8	−178.54 (14)
N9—C4—C5—N7	−0.56 (15)	C5—N7—C8—N9	0.33 (16)
N3—C4—C5—C6	−0.99 (19)	N7—C8—N9—C4	−0.66 (16)
N9—C4—C5—C6	178.33 (11)	N3—C4—N9—C8	−179.99 (13)
C2—N1—C6—O1	−179.70 (11)	C5—C4—N9—C8	0.70 (14)

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x, −y+1/2, z−1/2; (iii) −x, −y, −z+1; (iv) −x, y−1/2, −z+1/2; (v) x, −y+1/2, z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N3	0.88 (2)	2.10 (2)	2.9601 (16)	168.5 (17)
O3W—H7···N3	0.835 (19)	1.982 (19)	2.7988 (14)	165.9 (17)
O4W—H9···N9	0.794 (19)	2.20 (2)	2.9889 (15)	176.1 (18)
O7W—H15···O3W	0.809 (19)	1.958 (19)	2.7583 (13)	170.2 (18)
O6W—H12···O2W^iv	0.82 (2)	1.98 (2)	2.7949 (14)	170.0 (18)
O3W—H6···O5W^i	0.806 (19)	2.148 (19)	2.9268 (13)	162.5 (17)
O2W—H4···N9^ii	0.77 (2)	2.02 (2)	2.7841 (14)	171.9 (18)
O4W—H8···N1^vi	0.818 (19)	1.991 (19)	2.8049 (14)	173.2 (17)
O5W—H10···O1^vi	0.831 (18)	1.938 (19)	2.7587 (12)	169.1 (17)
O8W—H16···O1^vi	0.804 (19)	2.042 (19)	2.8335 (13)	168.0 (17)
O5W—H11···O1^vii	0.815 (19)	1.98 (2)	2.7828 (14)	169.2 (17)
O6W—H13···N7^viii	0.847 (19)	2.067 (19)	2.9079 (14)	172.0 (17)
O7W—H14···O1^viii	0.828 (19)	1.989 (19)	2.7840 (13)	160.9 (17)
O8W—H17···N7^ix	0.840 (19)	1.957 (19)	2.7919 (15)	172.3 (17)

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x, −y+1/2, z−1/2; (iv) −x, y−1/2, −z+1/2; (vi) −x+1, y−1/2, −z+1/2; (vii) x−1, −y+1/2, z−1/2; (viii) x−1, y, z; (ix) −x+1, −y, −z+1.

disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate (GuaNa_200K)

Crystal data

2(Na)·7(H2O)·C5H3N5O	F(000) = 672
Mr = 321.21	Dx = 1.573 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 10.5373 (2) Å	Cell parameters from 6918 reflections
b = 11.70992 (19) Å	θ = 2.5–29.6°
c = 11.2176 (2) Å	µ = 0.19 mm^−1
β = 101.523 (2)°	T = 200 K
V = 1356.25 (5) Å^3	Prism, colourless
Z = 4	0.5 × 0.5 × 0.25 mm

Data collection

STOE IPDS 2 diffractometer	3812 independent reflections
Radiation source: sealed X-ray tube, 12 x 0.4 mm long-fine focus	3033 reflections with I > 2σ(I)
Plane graphite monochromator	Rint = 0.048
Detector resolution: 6.67 pixels mm^-1	θmax = 29.6°, θmin = 2.0°
rotation method scans	h = −14→14
Absorption correction: multi-scan CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −16→16
Tmin = 0.963, Tmax = 1.000	l = −15→14
13069 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.033	Hydrogen site location: difference Fourier map
wR(F^2) = 0.095	Only H-atom coordinates refined
S = 1.11	w = 1/[σ^2(Fo^2) + (0.042P)^2 + 0.533P] where P = (Fo^2 + 2Fc^2)/3
3812 reflections	(Δ/σ)max < 0.001
232 parameters	Δρmax = 0.51 e Å^−3
0 restraints	Δρmin = −0.24 e Å^−3

Special details

Geometry. 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
N1	0.65528 (10)	0.48205 (9)	0.34800 (10)	0.0176 (2)
C2	0.52631 (12)	0.48216 (10)	0.33982 (12)	0.0183 (2)
N3	0.45291 (10)	0.40141 (9)	0.37618 (10)	0.0185 (2)
C4	0.52400 (11)	0.31266 (10)	0.43197 (11)	0.0158 (2)
C5	0.65793 (11)	0.30494 (10)	0.44881 (12)	0.0161 (2)
C6	0.72631 (12)	0.39342 (10)	0.40418 (11)	0.0154 (2)
N7	0.69847 (11)	0.20366 (9)	0.50855 (11)	0.0203 (2)
C8	0.58652 (13)	0.15778 (11)	0.52314 (13)	0.0213 (3)
H1	0.5868 (16)	0.0872 (15)	0.5624 (16)	0.026*
N9	0.47698 (10)	0.21762 (9)	0.47889 (11)	0.0198 (2)
N2	0.46164 (13)	0.57397 (11)	0.27988 (13)	0.0289 (3)
H2	0.380 (2)	0.5847 (17)	0.2893 (17)	0.035*
H3	0.5086 (19)	0.6331 (17)	0.2695 (17)	0.035*
O1	0.85050 (8)	0.39295 (7)	0.41300 (8)	0.01814 (19)
Na1	0.11604 (5)	0.25451 (4)	0.18305 (5)	0.01856 (12)
Na2	0.04853 (5)	0.04511 (4)	0.37209 (5)	0.01874 (12)
O2W	0.30795 (10)	0.32576 (9)	0.13538 (10)	0.0230 (2)
H4	0.3515 (18)	0.3065 (15)	0.0909 (18)	0.028*
H5	0.3607 (18)	0.3415 (15)	0.2057 (18)	0.028*
O3W	0.18495 (10)	0.38009 (8)	0.35512 (9)	0.0216 (2)
H6	0.1473 (18)	0.4417 (16)	0.3530 (16)	0.026*
H7	0.2626 (19)	0.3938 (15)	0.3732 (16)	0.026*
O4W	0.24354 (9)	0.11472 (8)	0.31941 (10)	0.0202 (2)
H8	0.2775 (17)	0.0759 (15)	0.2730 (16)	0.024*
H9	0.3038 (18)	0.1404 (15)	0.3650 (17)	0.024*
O5W	−0.00179 (10)	0.06878 (8)	0.14510 (9)	0.01921 (19)
H10	0.0483 (17)	0.0214 (16)	0.1244 (16)	0.023*
H11	−0.0475 (18)	0.0864 (15)	0.0836 (17)	0.023*
O6W	−0.15479 (10)	0.02084 (8)	0.42396 (10)	0.0230 (2)
H12	−0.2061 (18)	−0.0310 (17)	0.4077 (16)	0.028*
H13	−0.2002 (18)	0.0763 (16)	0.4406 (16)	0.028*
O7W	0.04301 (10)	0.22688 (8)	0.46230 (9)	0.0207 (2)
H14	−0.0260 (19)	0.2638 (15)	0.4475 (16)	0.025*
H15	0.0928 (18)	0.2695 (16)	0.4382 (16)	0.025*
O8W	0.08241 (9)	−0.14989 (8)	0.31531 (9)	0.01874 (19)
H16	0.1088 (17)	−0.1468 (14)	0.2517 (17)	0.022*
H17	0.1451 (17)	−0.1720 (15)	0.3654 (17)	0.022*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0154 (5)	0.0184 (4)	0.0192 (5)	−0.0016 (4)	0.0037 (4)	0.0023 (4)
C2	0.0157 (6)	0.0195 (5)	0.0195 (6)	0.0011 (4)	0.0030 (5)	0.0020 (4)
N3	0.0127 (5)	0.0204 (5)	0.0222 (6)	−0.0008 (4)	0.0029 (4)	0.0021 (4)
C4	0.0124 (5)	0.0192 (5)	0.0159 (6)	−0.0011 (4)	0.0030 (4)	0.0002 (4)
C5	0.0122 (5)	0.0180 (5)	0.0182 (6)	0.0007 (4)	0.0030 (4)	0.0018 (4)
C6	0.0127 (6)	0.0186 (5)	0.0151 (6)	−0.0011 (4)	0.0031 (4)	−0.0012 (4)
N7	0.0166 (5)	0.0198 (5)	0.0242 (6)	0.0025 (4)	0.0029 (4)	0.0057 (4)
C8	0.0181 (6)	0.0210 (6)	0.0249 (7)	0.0002 (5)	0.0041 (5)	0.0048 (5)
N9	0.0147 (5)	0.0211 (5)	0.0241 (6)	−0.0011 (4)	0.0051 (4)	0.0033 (4)
N2	0.0204 (6)	0.0242 (5)	0.0420 (8)	0.0046 (5)	0.0061 (5)	0.0123 (5)
O1	0.0105 (4)	0.0231 (4)	0.0211 (5)	−0.0017 (3)	0.0040 (3)	0.0005 (3)
Na1	0.0171 (3)	0.0184 (2)	0.0203 (3)	−0.00091 (18)	0.0039 (2)	−0.00019 (19)
Na2	0.0194 (3)	0.0178 (2)	0.0202 (3)	−0.00001 (18)	0.0066 (2)	−0.00007 (19)
O2W	0.0180 (5)	0.0305 (5)	0.0219 (5)	−0.0011 (4)	0.0074 (4)	−0.0034 (4)
O3W	0.0143 (5)	0.0203 (4)	0.0307 (6)	0.0006 (3)	0.0058 (4)	−0.0023 (4)
O4W	0.0157 (5)	0.0225 (4)	0.0228 (5)	−0.0002 (3)	0.0049 (4)	−0.0048 (4)
O5W	0.0203 (5)	0.0190 (4)	0.0175 (5)	0.0038 (3)	0.0019 (4)	0.0016 (3)
O6W	0.0188 (5)	0.0207 (4)	0.0307 (6)	−0.0008 (4)	0.0079 (4)	−0.0040 (4)
O7W	0.0202 (5)	0.0187 (4)	0.0240 (5)	0.0029 (3)	0.0067 (4)	0.0007 (3)
O8W	0.0154 (4)	0.0236 (4)	0.0169 (5)	0.0011 (3)	0.0025 (4)	0.0021 (3)

Geometric parameters (Å, º)

N1—C2	1.3436 (16)	Na1—Na2^ii	4.1458 (7)
N1—C6	1.3587 (16)	Na2—O6W	2.3467 (11)
C2—N3	1.3359 (15)	Na2—O7W	2.3625 (10)
C2—N2	1.3745 (17)	Na2—O4W	2.3919 (10)
N3—C4	1.3585 (16)	Na2—O8W	2.4162 (10)
C4—N9	1.3657 (15)	Na2—O6W^iii	2.4618 (12)
C4—C5	1.3889 (16)	Na2—O5W	2.5104 (11)
C5—N7	1.3870 (15)	Na2—Na2^iii	3.4014 (10)
C5—C6	1.4097 (15)	O2W—H4	0.776 (19)
C6—O1	1.2925 (15)	O2W—H5	0.89 (2)
N7—C8	1.3358 (16)	O3W—H6	0.821 (19)
C8—N9	1.3567 (17)	O3W—H7	0.819 (19)
C8—H1	0.936 (18)	O4W—H8	0.825 (18)
N2—H2	0.89 (2)	O4W—H9	0.791 (19)
N2—H3	0.87 (2)	O5W—H10	0.830 (19)
Na1—O2W	2.3459 (10)	O5W—H11	0.786 (19)
Na1—O8W^i	2.3753 (10)	O6W—H12	0.81 (2)
Na1—O3W	2.4199 (11)	O6W—H13	0.849 (19)
Na1—O4W	2.4501 (11)	O7W—H14	0.833 (19)
Na1—O7W^ii	2.4515 (11)	O7W—H15	0.809 (19)
Na1—O5W	2.4984 (10)	O8W—H16	0.816 (19)
Na1—Na2	3.4086 (7)	O8W—H17	0.819 (19)
Na1—Na2^i	3.8133 (7)
C2—N1—C6	119.23 (10)	O4W—Na2—O5W	74.31 (4)
N3—C2—N1	128.16 (11)	O8W—Na2—O5W	81.33 (4)
N3—C2—N2	116.25 (12)	O6W^iii—Na2—O5W	160.37 (4)
N1—C2—N2	115.47 (11)	O6W—Na2—Na2^iii	46.37 (3)
C2—N3—C4	112.49 (10)	O7W—Na2—Na2^iii	83.18 (3)
N3—C4—N9	126.29 (11)	O4W—Na2—Na2^iii	137.07 (4)
N3—C4—C5	124.35 (11)	O8W—Na2—Na2^iii	90.80 (3)
N9—C4—C5	109.36 (11)	O6W^iii—Na2—Na2^iii	43.62 (3)
N7—C5—C4	109.14 (10)	O5W—Na2—Na2^iii	148.41 (4)
N7—C5—C6	132.07 (11)	O6W—Na2—Na1	123.76 (3)
C4—C5—C6	118.78 (11)	O7W—Na2—Na1	69.17 (3)
O1—C6—N1	119.62 (10)	O4W—Na2—Na1	45.95 (3)
O1—C6—C5	123.44 (11)	O8W—Na2—Na1	117.11 (3)
N1—C6—C5	116.93 (11)	O6W^iii—Na2—Na1	133.72 (3)
C8—N7—C5	102.06 (10)	O5W—Na2—Na1	46.97 (2)
N7—C8—N9	117.06 (11)	Na2^iii—Na2—Na1	152.08 (2)
N7—C8—H1	119.5 (10)	O6W—Na2—Na1^iv	61.58 (3)
N9—C8—H1	123.4 (11)	O7W—Na2—Na1^iv	145.51 (3)
C8—N9—C4	102.37 (10)	O4W—Na2—Na1^iv	130.49 (3)
C2—N2—H2	116.5 (13)	O8W—Na2—Na1^iv	36.89 (2)
C2—N2—H3	116.5 (13)	O6W^iii—Na2—Na1^iv	88.76 (3)
H2—N2—H3	119.1 (18)	O5W—Na2—Na1^iv	86.38 (3)
O2W—Na1—O8W^i	129.38 (4)	Na2^iii—Na2—Na1^iv	69.881 (17)
O2W—Na1—O3W	80.26 (4)	Na1—Na2—Na1^iv	133.292 (16)
O8W^i—Na1—O3W	80.31 (4)	O6W—Na2—Na1^v	82.63 (3)
O2W—Na1—O4W	89.42 (4)	O7W—Na2—Na1^v	31.18 (3)
O8W^i—Na1—O4W	133.14 (4)	O4W—Na2—Na1^v	90.20 (3)
O3W—Na1—O4W	82.43 (4)	O8W—Na2—Na1^v	138.34 (3)
O2W—Na1—O7W^ii	81.32 (4)	O6W^iii—Na2—Na1^v	54.97 (3)
O8W^i—Na1—O7W^ii	82.34 (4)	O5W—Na2—Na1^v	139.19 (3)
O3W—Na1—O7W^ii	137.33 (4)	Na2^iii—Na2—Na1^v	59.732 (16)
O4W—Na1—O7W^ii	135.43 (4)	Na1—Na2—Na1^v	95.408 (12)
O2W—Na1—O5W	133.83 (4)	Na1^iv—Na2—Na1^v	129.612 (14)
O8W^i—Na1—O5W	90.19 (4)	Na1—O2W—H4	133.7 (13)
O3W—Na1—O5W	136.44 (4)	Na1—O2W—H5	106.7 (12)
O4W—Na1—O5W	73.54 (4)	H4—O2W—H5	106.6 (18)
O7W^ii—Na1—O5W	81.97 (4)	Na1—O3W—H6	116.4 (13)
O2W—Na1—Na2	133.97 (3)	Na1—O3W—H7	116.3 (13)
O8W^i—Na1—Na2	92.33 (3)	H6—O3W—H7	106.8 (17)
O3W—Na1—Na2	90.43 (3)	Na2—O4W—Na1	89.48 (4)
O4W—Na1—Na2	44.56 (2)	Na2—O4W—H8	118.1 (12)
O7W^ii—Na1—Na2	129.05 (3)	Na1—O4W—H8	103.1 (12)
O5W—Na1—Na2	47.26 (3)	Na2—O4W—H9	126.0 (13)
O2W—Na1—Na2^i	91.74 (3)	Na1—O4W—H9	114.7 (13)
O8W^i—Na1—Na2^i	37.64 (2)	H8—O4W—H9	103.0 (17)
O3W—Na1—Na2^i	68.98 (3)	Na1—O5W—Na2	85.77 (3)
O4W—Na1—Na2^i	150.73 (3)	Na1—O5W—H10	107.9 (12)
O7W^ii—Na1—Na2^i	73.50 (3)	Na2—O5W—H10	101.1 (12)
O5W—Na1—Na2^i	123.70 (3)	Na1—O5W—H11	96.8 (13)
Na2—Na1—Na2^i	126.741 (14)	Na2—O5W—H11	152.5 (13)
O2W—Na1—Na2^ii	67.53 (3)	H10—O5W—H11	104.0 (18)
O8W^i—Na1—Na2^ii	74.72 (3)	Na2—O6W—Na2^iii	90.01 (4)
O3W—Na1—Na2^ii	107.51 (3)	Na2—O6W—H12	129.6 (13)
O4W—Na1—Na2^ii	152.12 (3)	Na2^iii—O6W—H12	97.7 (13)
O7W^ii—Na1—Na2^ii	29.93 (2)	Na2—O6W—H13	123.0 (12)
O5W—Na1—Na2^ii	110.70 (3)	Na2^iii—O6W—H13	102.0 (12)
Na2—Na1—Na2^ii	155.30 (2)	H12—O6W—H13	104.0 (17)
Na2^i—Na1—Na2^ii	50.387 (14)	Na2—O7W—Na1^v	118.89 (4)
O6W—Na2—O7W	84.32 (4)	Na2—O7W—H14	118.5 (12)
O6W—Na2—O4W	167.01 (4)	Na1^v—O7W—H14	103.9 (12)
O7W—Na2—O4W	83.95 (4)	Na2—O7W—H15	109.9 (13)
O6W—Na2—O8W	98.12 (4)	Na1^v—O7W—H15	100.9 (13)
O7W—Na2—O8W	169.09 (4)	H14—O7W—H15	102.2 (17)
O4W—Na2—O8W	94.44 (4)	Na1^iv—O8W—Na2	105.47 (4)
O6W—Na2—O6W^iii	89.99 (4)	Na1^iv—O8W—H16	118.8 (12)
O7W—Na2—O6W^iii	85.99 (4)	Na2—O8W—H16	106.4 (12)
O4W—Na2—O6W^iii	94.75 (4)	Na1^iv—O8W—H17	115.9 (12)
O8W—Na2—O6W^iii	83.38 (4)	Na2—O8W—H17	105.0 (12)
O6W—Na2—O5W	104.27 (4)	H16—O8W—H17	104.2 (17)
O7W—Na2—O5W	108.46 (4)
C6—N1—C2—N3	−3.3 (2)	C2—N1—C6—C5	1.20 (18)
C6—N1—C2—N2	−178.97 (12)	N7—C5—C6—O1	0.3 (2)
N1—C2—N3—C4	2.9 (2)	C4—C5—C6—O1	−178.46 (11)
N2—C2—N3—C4	178.54 (12)	N7—C5—C6—N1	179.38 (13)
C2—N3—C4—N9	179.99 (12)	C4—C5—C6—N1	0.67 (18)
C2—N3—C4—C5	−0.66 (18)	C4—C5—N7—C8	0.10 (14)
N3—C4—C5—N7	−179.95 (12)	C6—C5—N7—C8	−178.71 (14)
N9—C4—C5—N7	−0.50 (15)	C5—N7—C8—N9	0.36 (16)
N3—C4—C5—C6	−0.96 (19)	N7—C8—N9—C4	−0.65 (16)
N9—C4—C5—C6	178.49 (11)	N3—C4—N9—C8	−179.91 (12)
C2—N1—C6—O1	−179.64 (11)	C5—C4—N9—C8	0.66 (14)

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x, −y+1/2, z−1/2; (iii) −x, −y, −z+1; (iv) −x, y−1/2, −z+1/2; (v) x, −y+1/2, z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N3	0.89 (2)	2.09 (2)	2.9608 (16)	167.8 (17)
O3W—H7···N3	0.819 (19)	2.001 (19)	2.7972 (14)	164.1 (18)
O4W—H9···N9	0.791 (19)	2.20 (2)	2.9908 (15)	175.3 (18)
O7W—H15···O3W	0.809 (19)	1.962 (19)	2.7604 (13)	169.0 (18)
O6W—H12···O2W^iv	0.81 (2)	2.00 (2)	2.7995 (14)	170.7 (18)
O3W—H6···O5W^i	0.821 (19)	2.140 (19)	2.9334 (13)	162.5 (17)
O2W—H4···N9^ii	0.776 (19)	2.02 (2)	2.7859 (14)	170.6 (18)
O4W—H8···N1^vi	0.825 (18)	1.983 (19)	2.8067 (14)	175.2 (17)
O5W—H10···O1^vi	0.830 (19)	1.938 (19)	2.7606 (12)	170.9 (17)
O8W—H16···O1^vi	0.816 (19)	2.033 (19)	2.8345 (13)	167.1 (17)
O5W—H11···O1^vii	0.786 (19)	2.01 (2)	2.7899 (14)	169.4 (18)
O6W—H13···N7^viii	0.849 (19)	2.067 (19)	2.9087 (14)	171.2 (17)
O7W—H14···O1^viii	0.833 (19)	1.982 (19)	2.7847 (13)	161.3 (17)
O8W—H17···N7^ix	0.819 (19)	1.980 (19)	2.7944 (15)	172.4 (17)

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x, −y+1/2, z−1/2; (iv) −x, y−1/2, −z+1/2; (vi) −x+1, y−1/2, −z+1/2; (vii) x−1, −y+1/2, z−1/2; (viii) x−1, y, z; (ix) −x+1, −y, −z+1.

disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate (GuaNa_225K)

Crystal data

2(Na)·7(H2O)·C5H3N5O	F(000) = 672
Mr = 321.21	Dx = 1.569 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 10.5404 (2) Å	Cell parameters from 5822 reflections
b = 11.7241 (2) Å	θ = 2.6–29.6°
c = 11.2296 (3) Å	µ = 0.19 mm^−1
β = 101.504 (2)°	T = 225 K
V = 1359.83 (5) Å^3	Prism, colourless
Z = 4	0.5 × 0.5 × 0.25 mm

Data collection

STOE IPDS 2 diffractometer	3824 independent reflections
Radiation source: sealed X-ray tube, 12 x 0.4 mm long-fine focus	3020 reflections with I > 2σ(I)
Plane graphite monochromator	Rint = 0.045
Detector resolution: 6.67 pixels mm^-1	θmax = 29.6°, θmin = 2.0°
rotation method scans	h = −14→14
Absorption correction: multi-scan CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −16→16
Tmin = 0.780, Tmax = 1.000	l = −15→14
12552 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.033	Hydrogen site location: difference Fourier map
wR(F^2) = 0.092	Only H-atom coordinates refined
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0411P)^2 + 0.5137P] where P = (Fo^2 + 2Fc^2)/3
3824 reflections	(Δ/σ)max < 0.001
232 parameters	Δρmax = 0.50 e Å^−3
0 restraints	Δρmin = −0.28 e Å^−3

Special details

Geometry. 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
N1	0.65529 (10)	0.48178 (8)	0.34812 (10)	0.0194 (2)
C2	0.52647 (12)	0.48180 (10)	0.33952 (12)	0.0201 (2)
N3	0.45331 (10)	0.40107 (9)	0.37626 (10)	0.0202 (2)
C4	0.52439 (11)	0.31237 (10)	0.43172 (11)	0.0174 (2)
C5	0.65826 (11)	0.30473 (10)	0.44880 (11)	0.0177 (2)
C6	0.72651 (11)	0.39319 (10)	0.40407 (11)	0.0166 (2)
N7	0.69863 (10)	0.20375 (9)	0.50824 (11)	0.0226 (2)
C8	0.58682 (13)	0.15782 (11)	0.52278 (13)	0.0240 (3)
H1	0.5875 (16)	0.0875 (15)	0.5613 (15)	0.029*
N9	0.47730 (10)	0.21741 (9)	0.47850 (11)	0.0221 (2)
N2	0.46179 (13)	0.57347 (11)	0.28021 (13)	0.0318 (3)
H2	0.3814 (19)	0.5845 (16)	0.2905 (17)	0.038*
H3	0.5107 (19)	0.6342 (17)	0.2736 (17)	0.038*
O1	0.85046 (8)	0.39297 (7)	0.41295 (8)	0.01987 (18)
Na1	0.11614 (5)	0.25458 (4)	0.18294 (5)	0.02088 (12)
Na2	0.04858 (5)	0.04516 (4)	0.37188 (5)	0.02116 (12)
O2W	0.30801 (10)	0.32568 (9)	0.13493 (10)	0.0258 (2)
H4	0.3522 (18)	0.3064 (15)	0.0920 (17)	0.031*
H5	0.3593 (18)	0.3403 (15)	0.2028 (18)	0.031*
O3W	0.18537 (10)	0.38007 (8)	0.35511 (9)	0.0242 (2)
H6	0.1495 (17)	0.4417 (16)	0.3538 (16)	0.029*
H7	0.2651 (18)	0.3933 (15)	0.3751 (16)	0.029*
O4W	0.24367 (9)	0.11467 (8)	0.31930 (9)	0.0225 (2)
H8	0.2771 (17)	0.0763 (15)	0.2725 (16)	0.027*
H9	0.3060 (18)	0.1391 (15)	0.3649 (16)	0.027*
O5W	−0.00162 (10)	0.06884 (8)	0.14489 (9)	0.02162 (19)
H10	0.0512 (17)	0.0206 (15)	0.1252 (15)	0.026*
H11	−0.0473 (18)	0.0857 (15)	0.0840 (17)	0.026*
O6W	−0.15475 (10)	0.02081 (9)	0.42399 (10)	0.0256 (2)
H12	−0.2055 (18)	−0.0316 (16)	0.4076 (16)	0.031*
H13	−0.1994 (17)	0.0778 (16)	0.4393 (16)	0.031*
O7W	0.04288 (10)	0.22693 (8)	0.46190 (9)	0.0230 (2)
H14	−0.0267 (18)	0.2647 (15)	0.4478 (16)	0.028*
H15	0.0929 (17)	0.2689 (15)	0.4387 (16)	0.028*
O8W	0.08244 (9)	−0.15000 (8)	0.31563 (9)	0.02082 (19)
H16	0.1072 (16)	−0.1464 (14)	0.2539 (17)	0.025*
H17	0.1461 (17)	−0.1719 (14)	0.3677 (16)	0.025*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0164 (5)	0.0202 (4)	0.0221 (5)	−0.0017 (4)	0.0046 (4)	0.0029 (4)
C2	0.0178 (6)	0.0207 (5)	0.0207 (6)	0.0009 (4)	0.0016 (5)	0.0017 (4)
N3	0.0137 (5)	0.0228 (5)	0.0237 (6)	−0.0005 (4)	0.0025 (4)	0.0024 (4)
C4	0.0134 (5)	0.0211 (5)	0.0176 (6)	−0.0015 (4)	0.0030 (4)	−0.0008 (4)
C5	0.0127 (5)	0.0200 (5)	0.0201 (6)	0.0007 (4)	0.0025 (4)	0.0024 (4)
C6	0.0141 (5)	0.0203 (5)	0.0154 (6)	−0.0010 (4)	0.0033 (4)	−0.0012 (4)
N7	0.0180 (5)	0.0221 (5)	0.0274 (6)	0.0027 (4)	0.0036 (4)	0.0061 (4)
C8	0.0201 (6)	0.0233 (6)	0.0288 (7)	0.0000 (5)	0.0050 (5)	0.0052 (5)
N9	0.0161 (5)	0.0232 (5)	0.0272 (6)	−0.0011 (4)	0.0052 (4)	0.0037 (4)
N2	0.0221 (6)	0.0274 (6)	0.0454 (8)	0.0054 (5)	0.0059 (5)	0.0139 (5)
O1	0.0112 (4)	0.0256 (4)	0.0230 (5)	−0.0017 (3)	0.0040 (3)	0.0006 (3)
Na1	0.0195 (3)	0.0208 (2)	0.0223 (3)	−0.00079 (18)	0.0041 (2)	0.00001 (19)
Na2	0.0223 (3)	0.0199 (2)	0.0225 (3)	−0.00009 (18)	0.0076 (2)	−0.00032 (19)
O2W	0.0206 (5)	0.0346 (5)	0.0237 (5)	−0.0011 (4)	0.0080 (4)	−0.0038 (4)
O3W	0.0163 (5)	0.0230 (4)	0.0339 (6)	0.0007 (3)	0.0064 (4)	−0.0032 (4)
O4W	0.0169 (4)	0.0261 (4)	0.0249 (5)	−0.0005 (3)	0.0052 (4)	−0.0061 (4)
O5W	0.0226 (5)	0.0218 (4)	0.0194 (5)	0.0038 (3)	0.0014 (4)	0.0008 (4)
O6W	0.0206 (5)	0.0231 (4)	0.0342 (6)	−0.0009 (4)	0.0083 (4)	−0.0048 (4)
O7W	0.0227 (5)	0.0210 (4)	0.0264 (5)	0.0033 (3)	0.0076 (4)	0.0007 (4)
O8W	0.0175 (4)	0.0265 (4)	0.0180 (5)	0.0009 (3)	0.0025 (4)	0.0025 (3)

Geometric parameters (Å, º)

N1—C2	1.3419 (16)	Na1—Na2^ii	4.1508 (7)
N1—C6	1.3596 (16)	Na2—O6W	2.3489 (11)
C2—N3	1.3371 (15)	Na2—O7W	2.3646 (10)
C2—N2	1.3720 (17)	Na2—O4W	2.3928 (10)
N3—C4	1.3581 (16)	Na2—O8W	2.4190 (10)
C4—N9	1.3660 (15)	Na2—O6W^iii	2.4661 (12)
C4—C5	1.3886 (16)	Na2—O5W	2.5133 (11)
C5—N7	1.3838 (15)	Na2—Na2^iii	3.4096 (10)
C5—C6	1.4105 (15)	O2W—H4	0.768 (19)
C6—O1	1.2903 (14)	O2W—H5	0.86 (2)
N7—C8	1.3350 (16)	O3W—H6	0.814 (18)
C8—N9	1.3561 (17)	O3W—H7	0.840 (19)
C8—H1	0.931 (17)	O4W—H8	0.823 (18)
N2—H2	0.89 (2)	O4W—H9	0.801 (19)
N2—H3	0.89 (2)	O5W—H10	0.853 (18)
Na1—O2W	2.3474 (11)	O5W—H11	0.779 (19)
Na1—O8W^i	2.3762 (10)	O6W—H12	0.81 (2)
Na1—O3W	2.4233 (11)	O6W—H13	0.854 (19)
Na1—O4W	2.4539 (11)	O7W—H14	0.844 (19)
Na1—O7W^ii	2.4577 (11)	O7W—H15	0.802 (18)
Na1—O5W	2.5008 (10)	O8W—H16	0.789 (18)
Na1—Na2	3.4118 (7)	O8W—H17	0.838 (18)
Na1—Na2^i	3.8174 (7)
C2—N1—C6	119.40 (10)	O4W—Na2—O5W	74.31 (4)
N3—C2—N1	127.97 (11)	O8W—Na2—O5W	81.48 (4)
N3—C2—N2	116.29 (12)	O6W^iii—Na2—O5W	160.41 (4)
N1—C2—N2	115.65 (11)	O6W—Na2—Na2^iii	46.33 (3)
C2—N3—C4	112.59 (10)	O7W—Na2—Na2^iii	83.20 (3)
N3—C4—N9	126.23 (11)	O4W—Na2—Na2^iii	137.02 (4)
N3—C4—C5	124.42 (11)	O8W—Na2—Na2^iii	90.66 (3)
N9—C4—C5	109.36 (11)	O6W^iii—Na2—Na2^iii	43.55 (3)
N7—C5—C4	109.15 (10)	O5W—Na2—Na2^iii	148.46 (4)
N7—C5—C6	132.17 (11)	O6W—Na2—Na1	123.80 (3)
C4—C5—C6	118.67 (11)	O7W—Na2—Na1	69.11 (3)
O1—C6—N1	119.63 (10)	O4W—Na2—Na1	45.99 (3)
O1—C6—C5	123.46 (11)	O8W—Na2—Na1	117.28 (3)
N1—C6—C5	116.90 (10)	O6W^iii—Na2—Na1	133.74 (3)
C8—N7—C5	102.13 (10)	O5W—Na2—Na1	46.97 (2)
N7—C8—N9	117.07 (11)	Na2^iii—Na2—Na1	152.06 (2)
N7—C8—H1	119.3 (10)	O6W—Na2—Na1^iv	61.54 (3)
N9—C8—H1	123.6 (10)	O7W—Na2—Na1^iv	145.46 (3)
C8—N9—C4	102.30 (10)	O4W—Na2—Na1^iv	130.52 (3)
C2—N2—H2	116.5 (12)	O8W—Na2—Na1^iv	36.85 (2)
C2—N2—H3	115.3 (12)	O6W^iii—Na2—Na1^iv	88.71 (3)
H2—N2—H3	118.6 (17)	O5W—Na2—Na1^iv	86.45 (3)
O2W—Na1—O8W^i	129.40 (4)	Na2^iii—Na2—Na1^iv	69.845 (17)
O2W—Na1—O3W	80.30 (4)	Na1—Na2—Na1^iv	133.359 (16)
O8W^i—Na1—O3W	80.46 (4)	O6W—Na2—Na1^v	82.59 (3)
O2W—Na1—O4W	89.48 (4)	O7W—Na2—Na1^v	31.26 (3)
O8W^i—Na1—O4W	133.17 (4)	O4W—Na2—Na1^v	90.19 (3)
O3W—Na1—O4W	82.39 (4)	O8W—Na2—Na1^v	138.19 (3)
O2W—Na1—O7W^ii	81.27 (4)	O6W^iii—Na2—Na1^v	54.92 (3)
O8W^i—Na1—O7W^ii	82.27 (4)	O5W—Na2—Na1^v	139.21 (3)
O3W—Na1—O7W^ii	137.41 (4)	Na2^iii—Na2—Na1^v	59.699 (16)
O4W—Na1—O7W^ii	135.39 (4)	Na1—Na2—Na1^v	95.407 (12)
O2W—Na1—O5W	133.71 (4)	Na1^iv—Na2—Na1^v	129.544 (14)
O8W^i—Na1—O5W	90.19 (4)	Na1—O2W—H4	134.3 (13)
O3W—Na1—O5W	136.49 (4)	Na1—O2W—H5	106.6 (12)
O4W—Na1—O5W	73.50 (4)	H4—O2W—H5	105.3 (18)
O7W^ii—Na1—O5W	81.89 (3)	Na1—O3W—H6	117.3 (13)
O2W—Na1—Na2	134.00 (3)	Na1—O3W—H7	116.9 (12)
O8W^i—Na1—Na2	92.36 (3)	H6—O3W—H7	106.0 (17)
O3W—Na1—Na2	90.44 (3)	Na2—O4W—Na1	89.48 (4)
O4W—Na1—Na2	44.53 (2)	Na2—O4W—H8	118.1 (12)
O7W^ii—Na1—Na2	128.98 (3)	Na1—O4W—H8	102.6 (12)
O5W—Na1—Na2	47.28 (3)	Na2—O4W—H9	126.8 (13)
O2W—Na1—Na2^i	91.78 (3)	Na1—O4W—H9	116.0 (12)
O8W^i—Na1—Na2^i	37.63 (2)	H8—O4W—H9	101.7 (17)
O3W—Na1—Na2^i	69.01 (3)	Na1—O5W—Na2	85.75 (3)
O4W—Na1—Na2^i	150.71 (3)	Na1—O5W—H10	107.1 (11)
O7W^ii—Na1—Na2^i	73.57 (3)	Na2—O5W—H10	100.0 (11)
O5W—Na1—Na2^i	123.73 (3)	Na1—O5W—H11	97.3 (13)
Na2—Na1—Na2^i	126.719 (14)	Na2—O5W—H11	152.4 (13)
O2W—Na1—Na2^ii	67.48 (3)	H10—O5W—H11	105.2 (17)
O8W^i—Na1—Na2^ii	74.69 (3)	Na2—O6W—Na2^iii	90.13 (4)
O3W—Na1—Na2^ii	107.57 (3)	Na2—O6W—H12	129.0 (12)
O4W—Na1—Na2^ii	152.12 (3)	Na2^iii—O6W—H12	97.4 (13)
O7W^ii—Na1—Na2^ii	29.95 (2)	Na2—O6W—H13	121.5 (12)
O5W—Na1—Na2^ii	110.66 (3)	Na2^iii—O6W—H13	102.9 (12)
Na2—Na1—Na2^ii	155.28 (2)	H12—O6W—H13	105.8 (17)
Na2^i—Na1—Na2^ii	50.457 (14)	Na2—O7W—Na1^v	118.79 (4)
O6W—Na2—O7W	84.31 (4)	Na2—O7W—H14	119.2 (12)
O6W—Na2—O4W	167.05 (4)	Na1^v—O7W—H14	103.3 (12)
O7W—Na2—O4W	83.97 (4)	Na2—O7W—H15	109.9 (12)
O6W—Na2—O8W	98.02 (4)	Na1^v—O7W—H15	100.4 (13)
O7W—Na2—O8W	169.04 (4)	H14—O7W—H15	102.7 (17)
O4W—Na2—O8W	94.52 (4)	Na1^iv—O8W—Na2	105.52 (4)
O6W—Na2—O6W^iii	89.87 (4)	Na1^iv—O8W—H16	118.5 (12)
O7W—Na2—O6W^iii	86.03 (4)	Na2—O8W—H16	105.7 (12)
O4W—Na2—O6W^iii	94.77 (4)	Na1^iv—O8W—H17	115.8 (11)
O8W—Na2—O6W^iii	83.27 (4)	Na2—O8W—H17	104.3 (11)
O6W—Na2—O5W	104.36 (4)	H16—O8W—H17	105.6 (17)
O7W—Na2—O5W	108.41 (4)
C6—N1—C2—N3	−2.7 (2)	C2—N1—C6—C5	0.82 (17)
C6—N1—C2—N2	−179.09 (12)	N7—C5—C6—O1	0.0 (2)
N1—C2—N3—C4	2.28 (19)	C4—C5—C6—O1	−178.45 (11)
N2—C2—N3—C4	178.68 (12)	N7—C5—C6—N1	179.41 (13)
C2—N3—C4—N9	−179.83 (12)	C4—C5—C6—N1	0.95 (17)
C2—N3—C4—C5	−0.21 (18)	C4—C5—N7—C8	−0.01 (14)
N3—C4—C5—N7	179.91 (11)	C6—C5—N7—C8	−178.58 (14)
N9—C4—C5—N7	−0.41 (15)	C5—N7—C8—N9	0.46 (16)
N3—C4—C5—C6	−1.29 (19)	N7—C8—N9—C4	−0.70 (16)
N9—C4—C5—C6	178.38 (11)	N3—C4—N9—C8	−179.70 (12)
C2—N1—C6—O1	−179.76 (11)	C5—C4—N9—C8	0.63 (14)

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x, −y+1/2, z−1/2; (iii) −x, −y, −z+1; (iv) −x, y−1/2, −z+1/2; (v) x, −y+1/2, z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N3	0.86 (2)	2.12 (2)	2.9690 (16)	167.5 (17)
O3W—H7···N3	0.840 (19)	1.984 (19)	2.7974 (14)	163.0 (17)
O4W—H9···N9	0.801 (19)	2.194 (19)	2.9925 (15)	175.1 (17)
O7W—H15···O3W	0.802 (18)	1.973 (19)	2.7632 (13)	168.3 (18)
O6W—H12···O2W^iv	0.81 (2)	2.00 (2)	2.8026 (14)	171.6 (18)
O3W—H6···O5W^i	0.814 (18)	2.159 (19)	2.9410 (13)	161.0 (17)
O2W—H4···N9^ii	0.768 (19)	2.028 (19)	2.7885 (14)	170.7 (18)
O4W—H8···N1^vi	0.823 (18)	1.989 (18)	2.8098 (14)	175.7 (17)
O5W—H10···O1^vi	0.853 (18)	1.917 (18)	2.7613 (12)	170.2 (16)
O8W—H16···O1^vi	0.789 (18)	2.063 (19)	2.8401 (13)	168.3 (17)
O5W—H11···O1^vii	0.779 (19)	2.022 (19)	2.7921 (14)	169.7 (18)
O6W—H13···N7^viii	0.854 (19)	2.066 (19)	2.9098 (14)	169.5 (17)
O7W—H14···O1^viii	0.844 (19)	1.972 (19)	2.7857 (13)	161.6 (17)
O8W—H17···N7^ix	0.838 (18)	1.962 (19)	2.7953 (15)	173.1 (16)

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x, −y+1/2, z−1/2; (iv) −x, y−1/2, −z+1/2; (vi) −x+1, y−1/2, −z+1/2; (vii) x−1, −y+1/2, z−1/2; (viii) x−1, y, z; (ix) −x+1, −y, −z+1.

disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate (GuaNa_250K)

Crystal data

2(Na)·7(H2O)·C5H3N5O	F(000) = 672
Mr = 321.21	Dx = 1.564 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 10.5440 (2) Å	Cell parameters from 6590 reflections
b = 11.7396 (2) Å	θ = 2.6–29.6°
c = 11.2426 (3) Å	µ = 0.19 mm^−1
β = 101.476 (2)°	T = 250 K
V = 1363.81 (5) Å^3	Prism, colourless
Z = 4	0.5 × 0.5 × 0.25 mm

Data collection

STOE IPDS 2 diffractometer	3834 independent reflections
Radiation source: sealed X-ray tube, 12 x 0.4 mm long-fine focus	2965 reflections with I > 2σ(I)
Plane graphite monochromator	Rint = 0.047
Detector resolution: 6.67 pixels mm^-1	θmax = 29.6°, θmin = 2.0°
rotation method scans	h = −14→14
Absorption correction: multi-scan CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −16→16
Tmin = 0.806, Tmax = 1.000	l = −15→14
13095 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.034	Hydrogen site location: difference Fourier map
wR(F^2) = 0.096	Only H-atom coordinates refined
S = 1.10	w = 1/[σ^2(Fo^2) + (0.0407P)^2 + 0.5008P] where P = (Fo^2 + 2Fc^2)/3
3834 reflections	(Δ/σ)max < 0.001
232 parameters	Δρmax = 0.43 e Å^−3
0 restraints	Δρmin = −0.22 e Å^−3

Special details

Geometry. 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
N1	0.65549 (11)	0.48138 (9)	0.34821 (11)	0.0220 (2)
C2	0.52658 (13)	0.48123 (11)	0.33967 (13)	0.0225 (3)
N3	0.45357 (10)	0.40071 (9)	0.37612 (11)	0.0231 (2)
C4	0.52471 (12)	0.31217 (10)	0.43170 (12)	0.0199 (2)
C5	0.65846 (12)	0.30463 (10)	0.44850 (12)	0.0201 (2)
C6	0.72656 (12)	0.39296 (10)	0.40404 (11)	0.0192 (2)
N7	0.69888 (11)	0.20375 (9)	0.50803 (11)	0.0258 (2)
C8	0.58709 (13)	0.15786 (12)	0.52243 (14)	0.0270 (3)
H1	0.5877 (17)	0.0876 (16)	0.5611 (16)	0.032*
N9	0.47781 (11)	0.21730 (10)	0.47827 (11)	0.0250 (2)
N2	0.46191 (14)	0.57295 (12)	0.28073 (14)	0.0359 (3)
H2	0.378 (2)	0.5834 (17)	0.2913 (18)	0.043*
H3	0.510 (2)	0.6325 (18)	0.2743 (18)	0.043*
O1	0.85054 (9)	0.39288 (8)	0.41285 (9)	0.0228 (2)
Na1	0.11637 (5)	0.25468 (4)	0.18273 (5)	0.02402 (13)
Na2	0.04855 (5)	0.04522 (4)	0.37171 (5)	0.02432 (13)
O2W	0.30840 (10)	0.32568 (9)	0.13488 (11)	0.0297 (2)
H4	0.3493 (19)	0.3044 (16)	0.0910 (19)	0.036*
H5	0.3599 (19)	0.3415 (16)	0.2037 (19)	0.036*
O3W	0.18572 (10)	0.38009 (9)	0.35508 (10)	0.0282 (2)
H6	0.1486 (18)	0.4420 (16)	0.3548 (17)	0.034*
H7	0.265 (2)	0.3927 (16)	0.3755 (17)	0.034*
O4W	0.24383 (10)	0.11463 (9)	0.31907 (10)	0.0258 (2)
H8	0.2775 (17)	0.0755 (16)	0.2728 (17)	0.031*
H9	0.3055 (19)	0.1399 (16)	0.3650 (17)	0.031*
O5W	−0.00130 (10)	0.06896 (8)	0.14477 (9)	0.0248 (2)
H10	0.0482 (18)	0.0212 (16)	0.1257 (16)	0.030*
H11	−0.0464 (19)	0.0857 (16)	0.0848 (18)	0.030*
O6W	−0.15473 (10)	0.02076 (9)	0.42402 (10)	0.0292 (2)
H12	−0.2055 (19)	−0.0307 (17)	0.4081 (17)	0.035*
H13	−0.2002 (18)	0.0773 (17)	0.4390 (17)	0.035*
O7W	0.04299 (11)	0.22684 (8)	0.46171 (10)	0.0263 (2)
H14	−0.0264 (19)	0.2632 (16)	0.4474 (17)	0.032*
H15	0.0927 (18)	0.2697 (16)	0.4370 (17)	0.032*
O8W	0.08234 (10)	−0.14992 (8)	0.31554 (10)	0.0240 (2)
H16	0.1083 (17)	−0.1460 (15)	0.2513 (18)	0.029*
H17	0.1432 (18)	−0.1714 (15)	0.3663 (17)	0.029*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0192 (5)	0.0226 (5)	0.0246 (6)	−0.0019 (4)	0.0054 (4)	0.0033 (4)
C2	0.0192 (6)	0.0243 (6)	0.0236 (7)	0.0009 (5)	0.0034 (5)	0.0018 (5)
N3	0.0153 (5)	0.0255 (5)	0.0283 (6)	−0.0002 (4)	0.0040 (4)	0.0026 (4)
C4	0.0157 (6)	0.0245 (6)	0.0195 (6)	−0.0009 (4)	0.0041 (5)	0.0008 (5)
C5	0.0147 (6)	0.0227 (5)	0.0228 (7)	0.0008 (4)	0.0038 (5)	0.0021 (5)
C6	0.0160 (6)	0.0240 (5)	0.0179 (6)	−0.0013 (4)	0.0043 (5)	−0.0018 (4)
N7	0.0204 (5)	0.0250 (5)	0.0314 (7)	0.0035 (4)	0.0040 (5)	0.0075 (5)
C8	0.0225 (7)	0.0265 (6)	0.0321 (8)	−0.0001 (5)	0.0055 (6)	0.0073 (5)
N9	0.0175 (5)	0.0269 (5)	0.0312 (7)	−0.0014 (4)	0.0068 (5)	0.0046 (5)
N2	0.0259 (7)	0.0301 (6)	0.0513 (9)	0.0057 (5)	0.0070 (6)	0.0149 (6)
O1	0.0130 (4)	0.0292 (4)	0.0267 (5)	−0.0017 (3)	0.0050 (4)	0.0011 (4)
Na1	0.0219 (3)	0.0244 (2)	0.0259 (3)	−0.00082 (19)	0.0050 (2)	0.0000 (2)
Na2	0.0252 (3)	0.0234 (2)	0.0260 (3)	0.0000 (2)	0.0091 (2)	−0.0005 (2)
O2W	0.0239 (5)	0.0397 (5)	0.0273 (6)	−0.0016 (4)	0.0094 (4)	−0.0047 (4)
O3W	0.0185 (5)	0.0270 (5)	0.0397 (6)	0.0010 (4)	0.0073 (4)	−0.0036 (4)
O4W	0.0199 (5)	0.0291 (5)	0.0293 (6)	−0.0005 (4)	0.0068 (4)	−0.0065 (4)
O5W	0.0268 (5)	0.0243 (4)	0.0225 (5)	0.0049 (4)	0.0026 (4)	0.0011 (4)
O6W	0.0237 (5)	0.0272 (5)	0.0382 (6)	−0.0012 (4)	0.0097 (4)	−0.0051 (4)
O7W	0.0254 (5)	0.0244 (4)	0.0307 (6)	0.0041 (4)	0.0092 (4)	0.0013 (4)
O8W	0.0197 (5)	0.0304 (5)	0.0216 (5)	0.0006 (4)	0.0033 (4)	0.0027 (4)

Geometric parameters (Å, º)

N1—C2	1.3434 (17)	Na1—Na2^ii	4.1547 (8)
N1—C6	1.3586 (17)	Na2—O6W	2.3504 (11)
C2—N3	1.3340 (16)	Na2—O7W	2.3658 (11)
C2—N2	1.3725 (18)	Na2—O4W	2.3955 (11)
N3—C4	1.3590 (16)	Na2—O8W	2.4214 (11)
C4—N9	1.3646 (16)	Na2—O6W^iii	2.4707 (13)
C4—C5	1.3880 (17)	Na2—O5W	2.5159 (12)
C5—N7	1.3851 (16)	Na2—Na2^iii	3.4164 (10)
C5—C6	1.4085 (16)	O2W—H4	0.76 (2)
C6—O1	1.2912 (15)	O2W—H5	0.87 (2)
N7—C8	1.3347 (17)	O3W—H6	0.82 (2)
C8—N9	1.3541 (18)	O3W—H7	0.84 (2)
C8—H1	0.931 (18)	O4W—H8	0.826 (19)
N2—H2	0.92 (2)	O4W—H9	0.80 (2)
N2—H3	0.88 (2)	O5W—H10	0.823 (19)
Na1—O2W	2.3489 (11)	O5W—H11	0.77 (2)
Na1—O8W^i	2.3793 (11)	O6W—H12	0.80 (2)
Na1—O3W	2.4275 (12)	O6W—H13	0.86 (2)
Na1—O4W	2.4574 (12)	O7W—H14	0.83 (2)
Na1—O7W^ii	2.4607 (12)	O7W—H15	0.814 (19)
Na1—O5W	2.5029 (11)	O8W—H16	0.82 (2)
Na1—Na2	3.4171 (7)	O8W—H17	0.809 (19)
Na1—Na2^i	3.8221 (7)
C2—N1—C6	119.29 (11)	O4W—Na2—O5W	74.23 (4)
N3—C2—N1	128.06 (12)	O8W—Na2—O5W	81.50 (4)
N3—C2—N2	116.27 (12)	O6W^iii—Na2—O5W	160.38 (4)
N1—C2—N2	115.59 (12)	O6W—Na2—Na2^iii	46.32 (3)
C2—N3—C4	112.57 (11)	O7W—Na2—Na2^iii	83.22 (3)
N3—C4—N9	126.28 (11)	O4W—Na2—Na2^iii	136.97 (4)
N3—C4—C5	124.35 (11)	O8W—Na2—Na2^iii	90.61 (3)
N9—C4—C5	109.37 (11)	O6W^iii—Na2—Na2^iii	43.47 (3)
N7—C5—C4	109.08 (11)	O5W—Na2—Na2^iii	148.59 (4)
N7—C5—C6	132.18 (12)	O6W—Na2—Na1	123.89 (3)
C4—C5—C6	118.73 (11)	O7W—Na2—Na1	69.11 (3)
O1—C6—N1	119.54 (11)	O4W—Na2—Na1	45.98 (3)
O1—C6—C5	123.51 (12)	O8W—Na2—Na1	117.31 (3)
N1—C6—C5	116.95 (11)	O6W^iii—Na2—Na1	133.74 (3)
C8—N7—C5	102.09 (11)	O5W—Na2—Na1	46.93 (3)
N7—C8—N9	117.07 (12)	Na2^iii—Na2—Na1	152.08 (3)
N7—C8—H1	119.3 (11)	O6W—Na2—Na1^iv	61.48 (3)
N9—C8—H1	123.6 (11)	O7W—Na2—Na1^iv	145.44 (3)
C8—N9—C4	102.38 (11)	O4W—Na2—Na1^iv	130.54 (3)
C2—N2—H2	116.0 (13)	O8W—Na2—Na1^iv	36.85 (3)
C2—N2—H3	115.1 (13)	O6W^iii—Na2—Na1^iv	88.66 (3)
H2—N2—H3	119.4 (18)	O5W—Na2—Na1^iv	86.55 (3)
O2W—Na1—O8W^i	129.46 (4)	Na2^iii—Na2—Na1^iv	69.797 (18)
O2W—Na1—O3W	80.28 (4)	Na1—Na2—Na1^iv	133.426 (17)
O8W^i—Na1—O3W	80.44 (4)	O6W—Na2—Na1^v	82.61 (3)
O2W—Na1—O4W	89.48 (4)	O7W—Na2—Na1^v	31.27 (3)
O8W^i—Na1—O4W	133.08 (4)	O4W—Na2—Na1^v	90.18 (3)
O3W—Na1—O4W	82.38 (4)	O8W—Na2—Na1^v	138.14 (3)
O2W—Na1—O7W^ii	81.35 (4)	O6W^iii—Na2—Na1^v	54.88 (3)
O8W^i—Na1—O7W^ii	82.32 (4)	O5W—Na2—Na1^v	139.21 (3)
O3W—Na1—O7W^ii	137.46 (4)	Na2^iii—Na2—Na1^v	59.695 (17)
O4W—Na1—O7W^ii	135.39 (4)	Na1—Na2—Na1^v	95.403 (12)
O2W—Na1—O5W	133.69 (4)	Na1^iv—Na2—Na1^v	129.492 (15)
O8W^i—Na1—O5W	90.23 (4)	Na1—O2W—H4	131.2 (15)
O3W—Na1—O5W	136.45 (4)	Na1—O2W—H5	106.6 (13)
O4W—Na1—O5W	73.41 (4)	H4—O2W—H5	108.2 (19)
O7W^ii—Na1—O5W	81.89 (4)	Na1—O3W—H6	117.6 (13)
O2W—Na1—Na2	133.97 (4)	Na1—O3W—H7	116.9 (13)
O8W^i—Na1—Na2	92.30 (3)	H6—O3W—H7	107.1 (18)
O3W—Na1—Na2	90.41 (3)	Na2—O4W—Na1	89.51 (4)
O4W—Na1—Na2	44.51 (3)	Na2—O4W—H8	117.7 (12)
O7W^ii—Na1—Na2	128.95 (3)	Na1—O4W—H8	103.3 (13)
O5W—Na1—Na2	47.25 (3)	Na2—O4W—H9	126.4 (13)
O2W—Na1—Na2^i	91.84 (3)	Na1—O4W—H9	115.2 (13)
O8W^i—Na1—Na2^i	37.62 (3)	H8—O4W—H9	102.4 (18)
O3W—Na1—Na2^i	69.01 (3)	Na1—O5W—Na2	85.82 (4)
O4W—Na1—Na2^i	150.68 (3)	Na1—O5W—H10	108.7 (13)
O7W^ii—Na1—Na2^i	73.62 (3)	Na2—O5W—H10	100.0 (13)
O5W—Na1—Na2^i	123.76 (3)	Na1—O5W—H11	97.2 (14)
Na2—Na1—Na2^i	126.649 (15)	Na2—O5W—H11	152.3 (14)
O2W—Na1—Na2^ii	67.57 (3)	H10—O5W—H11	105.0 (19)
O8W^i—Na1—Na2^ii	74.71 (3)	Na2—O6W—Na2^iii	90.21 (4)
O3W—Na1—Na2^ii	107.63 (3)	Na2—O6W—H12	129.5 (13)
O4W—Na1—Na2^ii	152.18 (3)	Na2^iii—O6W—H12	97.5 (13)
O7W^ii—Na1—Na2^ii	29.93 (2)	Na2—O6W—H13	122.0 (12)
O5W—Na1—Na2^ii	110.64 (3)	Na2^iii—O6W—H13	103.2 (13)
Na2—Na1—Na2^ii	155.22 (2)	H12—O6W—H13	104.7 (18)
Na2^i—Na1—Na2^ii	50.508 (15)	Na2—O7W—Na1^v	118.80 (5)
O6W—Na2—O7W	84.36 (4)	Na2—O7W—H14	118.3 (13)
O6W—Na2—O4W	167.12 (4)	Na1^v—O7W—H14	103.7 (13)
O7W—Na2—O4W	83.96 (4)	Na2—O7W—H15	109.8 (13)
O6W—Na2—O8W	97.96 (4)	Na1^v—O7W—H15	101.3 (13)
O7W—Na2—O8W	169.01 (5)	H14—O7W—H15	102.6 (18)
O4W—Na2—O8W	94.53 (4)	Na1^iv—O8W—Na2	105.53 (4)
O6W—Na2—O6W^iii	89.79 (4)	Na1^iv—O8W—H16	118.7 (12)
O7W—Na2—O6W^iii	86.00 (4)	Na2—O8W—H16	105.6 (12)
O4W—Na2—O6W^iii	94.79 (4)	Na1^iv—O8W—H17	115.0 (13)
O8W—Na2—O6W^iii	83.27 (4)	Na2—O8W—H17	104.3 (13)
O6W—Na2—O5W	104.50 (4)	H16—O8W—H17	106.3 (17)
O7W—Na2—O5W	108.42 (4)
C6—N1—C2—N3	−2.8 (2)	C2—N1—C6—C5	0.90 (18)
C6—N1—C2—N2	−179.26 (13)	N7—C5—C6—O1	0.2 (2)
N1—C2—N3—C4	2.5 (2)	C4—C5—C6—O1	−178.54 (12)
N2—C2—N3—C4	178.94 (13)	N7—C5—C6—N1	179.53 (13)
C2—N3—C4—N9	−179.81 (13)	C4—C5—C6—N1	0.76 (18)
C2—N3—C4—C5	−0.50 (19)	C4—C5—N7—C8	0.17 (15)
N3—C4—C5—N7	179.98 (12)	C6—C5—N7—C8	−178.68 (15)
N9—C4—C5—N7	−0.61 (16)	C5—N7—C8—N9	0.35 (17)
N3—C4—C5—C6	−1.0 (2)	N7—C8—N9—C4	−0.71 (18)
N9—C4—C5—C6	178.42 (12)	N3—C4—N9—C8	−179.85 (13)
C2—N1—C6—O1	−179.77 (12)	C5—C4—N9—C8	0.76 (15)

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x, −y+1/2, z−1/2; (iii) −x, −y, −z+1; (iv) −x, y−1/2, −z+1/2; (v) x, −y+1/2, z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N3	0.87 (2)	2.11 (2)	2.9703 (17)	168.5 (18)
O3W—H7···N3	0.84 (2)	1.98 (2)	2.7973 (15)	162.8 (18)
O4W—H9···N9	0.80 (2)	2.20 (2)	2.9977 (16)	175.4 (18)
O7W—H15···O3W	0.814 (19)	1.96 (2)	2.7671 (14)	169.8 (19)
O6W—H12···O2W^iv	0.80 (2)	2.01 (2)	2.8074 (16)	171.0 (19)
O3W—H6···O5W^i	0.82 (2)	2.15 (2)	2.9494 (14)	162.1 (17)
O2W—H4···N9^ii	0.76 (2)	2.05 (2)	2.7922 (15)	167 (2)
O4W—H8···N1^vi	0.826 (19)	1.988 (19)	2.8115 (15)	175.2 (18)
O5W—H10···O1^vi	0.823 (19)	1.94 (2)	2.7621 (13)	172.2 (18)
O8W—H16···O1^vi	0.82 (2)	2.03 (2)	2.8407 (14)	168.2 (17)
O5W—H11···O1^vii	0.77 (2)	2.04 (2)	2.7962 (15)	169.7 (19)
O6W—H13···N7^viii	0.86 (2)	2.07 (2)	2.9102 (15)	169.4 (18)
O7W—H14···O1^viii	0.83 (2)	1.99 (2)	2.7884 (14)	160.5 (18)
O8W—H17···N7^ix	0.809 (19)	1.99 (2)	2.7990 (16)	172.7 (18)

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x, −y+1/2, z−1/2; (iv) −x, y−1/2, −z+1/2; (vi) −x+1, y−1/2, −z+1/2; (vii) x−1, −y+1/2, z−1/2; (viii) x−1, y, z; (ix) −x+1, −y, −z+1.

disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate (GuaNa_275K)

Crystal data

2(Na)·7(H2O)·C5H3N5O	F(000) = 672
Mr = 321.21	Dx = 1.559 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 10.5488 (2) Å	Cell parameters from 5541 reflections
b = 11.7577 (2) Å	θ = 2.5–29.6°
c = 11.2563 (3) Å	µ = 0.19 mm^−1
β = 101.456 (2)°	T = 275 K
V = 1368.31 (5) Å^3	Prism, colourless
Z = 4	0.5 × 0.5 × 0.25 mm

Data collection

STOE IPDS 2 diffractometer	3846 independent reflections
Radiation source: sealed X-ray tube, 12 x 0.4 mm long-fine focus	2961 reflections with I > 2σ(I)
Plane graphite monochromator	Rint = 0.044
Detector resolution: 6.67 pixels mm^-1	θmax = 29.6°, θmin = 2.0°
rotation method scans	h = −14→14
Absorption correction: multi-scan CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −16→16
Tmin = 0.890, Tmax = 1.000	l = −15→14
12706 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.036	Hydrogen site location: difference Fourier map
wR(F^2) = 0.112	Only H-atom coordinates refined
S = 1.10	w = 1/[σ^2(Fo^2) + (0.0511P)^2 + 0.5266P] where P = (Fo^2 + 2Fc^2)/3
3846 reflections	(Δ/σ)max < 0.001
232 parameters	Δρmax = 0.41 e Å^−3
0 restraints	Δρmin = −0.23 e Å^−3

Special details

Geometry. 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
N1	0.65572 (12)	0.48112 (10)	0.34813 (12)	0.0239 (2)
C2	0.52676 (14)	0.48092 (12)	0.33987 (14)	0.0244 (3)
N3	0.45403 (11)	0.40018 (10)	0.37610 (12)	0.0254 (3)
C4	0.52497 (13)	0.31171 (11)	0.43156 (13)	0.0211 (3)
C5	0.65872 (13)	0.30445 (11)	0.44840 (13)	0.0217 (3)
C6	0.72649 (13)	0.39271 (11)	0.40379 (12)	0.0205 (3)
N7	0.69922 (12)	0.20379 (10)	0.50771 (12)	0.0276 (3)
C8	0.58747 (15)	0.15792 (13)	0.52202 (16)	0.0298 (3)
H1	0.5873 (19)	0.0885 (17)	0.5609 (18)	0.036*
N9	0.47819 (12)	0.21693 (11)	0.47807 (13)	0.0274 (3)
N2	0.46217 (15)	0.57265 (13)	0.28142 (16)	0.0390 (4)
H2	0.379 (2)	0.5812 (19)	0.288 (2)	0.047*
H3	0.512 (2)	0.634 (2)	0.273 (2)	0.047*
O1	0.85067 (9)	0.39275 (9)	0.41288 (10)	0.0251 (2)
Na1	0.11650 (6)	0.25475 (5)	0.18257 (6)	0.02641 (15)
Na2	0.04863 (6)	0.04523 (5)	0.37154 (6)	0.02681 (15)
O2W	0.30862 (11)	0.32546 (11)	0.13466 (12)	0.0322 (3)
H4	0.354 (2)	0.3056 (18)	0.090 (2)	0.039*
H5	0.362 (2)	0.3387 (18)	0.204 (2)	0.039*
O3W	0.18630 (11)	0.38023 (10)	0.35523 (12)	0.0315 (3)
H6	0.147 (2)	0.4424 (18)	0.3550 (19)	0.038*
H7	0.269 (2)	0.3925 (17)	0.3772 (19)	0.038*
O4W	0.24399 (11)	0.11469 (10)	0.31903 (11)	0.0287 (2)
H8	0.278 (2)	0.0743 (18)	0.2750 (19)	0.034*
H9	0.308 (2)	0.1403 (18)	0.3632 (19)	0.034*
O5W	−0.00100 (12)	0.06912 (9)	0.14484 (10)	0.0277 (2)
H10	0.048 (2)	0.0229 (18)	0.1247 (18)	0.033*
H11	−0.044 (2)	0.0865 (18)	0.084 (2)	0.033*
O6W	−0.15477 (11)	0.02057 (10)	0.42390 (11)	0.0322 (3)
H12	−0.208 (2)	−0.0315 (19)	0.4077 (19)	0.039*
H13	−0.201 (2)	0.0779 (19)	0.4383 (19)	0.039*
O7W	0.04279 (12)	0.22693 (9)	0.46126 (11)	0.0286 (2)
H14	−0.029 (2)	0.2639 (17)	0.4460 (19)	0.034*
H15	0.094 (2)	0.2693 (18)	0.4385 (19)	0.034*
O8W	0.08224 (11)	−0.14999 (9)	0.31571 (11)	0.0261 (2)
H16	0.1072 (19)	−0.1444 (16)	0.251 (2)	0.031*
H17	0.143 (2)	−0.1717 (17)	0.3660 (19)	0.031*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0211 (6)	0.0249 (5)	0.0262 (6)	−0.0026 (4)	0.0056 (5)	0.0038 (5)
C2	0.0215 (7)	0.0254 (6)	0.0259 (7)	0.0023 (5)	0.0039 (5)	0.0024 (5)
N3	0.0175 (6)	0.0275 (6)	0.0312 (7)	−0.0003 (4)	0.0046 (5)	0.0033 (5)
C4	0.0153 (6)	0.0257 (6)	0.0222 (7)	−0.0017 (5)	0.0034 (5)	0.0006 (5)
C5	0.0154 (6)	0.0249 (6)	0.0244 (7)	0.0009 (5)	0.0031 (5)	0.0029 (5)
C6	0.0168 (6)	0.0250 (6)	0.0200 (6)	−0.0019 (5)	0.0039 (5)	−0.0022 (5)
N7	0.0209 (6)	0.0276 (6)	0.0338 (7)	0.0033 (5)	0.0041 (5)	0.0077 (5)
C8	0.0248 (7)	0.0281 (7)	0.0362 (9)	0.0005 (6)	0.0057 (6)	0.0087 (6)
N9	0.0204 (6)	0.0283 (6)	0.0343 (7)	−0.0016 (5)	0.0076 (5)	0.0055 (5)
N2	0.0256 (7)	0.0339 (7)	0.0563 (10)	0.0062 (6)	0.0055 (7)	0.0168 (7)
O1	0.0149 (5)	0.0314 (5)	0.0296 (5)	−0.0022 (4)	0.0056 (4)	0.0017 (4)
Na1	0.0240 (3)	0.0266 (3)	0.0286 (3)	−0.0010 (2)	0.0050 (2)	−0.0002 (2)
Na2	0.0283 (3)	0.0251 (3)	0.0289 (3)	0.0000 (2)	0.0104 (3)	−0.0003 (2)
O2W	0.0242 (6)	0.0436 (6)	0.0302 (6)	−0.0015 (5)	0.0090 (5)	−0.0043 (5)
O3W	0.0203 (6)	0.0302 (5)	0.0448 (7)	0.0016 (4)	0.0082 (5)	−0.0033 (5)
O4W	0.0217 (5)	0.0314 (5)	0.0340 (6)	−0.0002 (4)	0.0075 (5)	−0.0071 (5)
O5W	0.0312 (6)	0.0267 (5)	0.0245 (6)	0.0055 (4)	0.0037 (4)	0.0015 (4)
O6W	0.0257 (6)	0.0299 (5)	0.0425 (7)	−0.0005 (4)	0.0105 (5)	−0.0057 (5)
O7W	0.0262 (6)	0.0266 (5)	0.0342 (6)	0.0040 (4)	0.0089 (5)	0.0010 (4)
O8W	0.0212 (5)	0.0325 (5)	0.0242 (5)	0.0007 (4)	0.0034 (4)	0.0035 (4)

Geometric parameters (Å, º)

N1—C2	1.3450 (19)	Na1—Na2^ii	4.1599 (8)
N1—C6	1.3581 (18)	Na2—O6W	2.3532 (13)
C2—N3	1.3343 (18)	Na2—O7W	2.3690 (12)
C2—N2	1.372 (2)	Na2—O4W	2.3974 (12)
N3—C4	1.3588 (18)	Na2—O8W	2.4245 (12)
C4—N9	1.3646 (17)	Na2—O6W^iii	2.4760 (14)
C4—C5	1.3884 (18)	Na2—O5W	2.5167 (13)
C5—N7	1.3840 (18)	Na2—Na2^iii	3.4244 (12)
C5—C6	1.4081 (18)	O2W—H4	0.80 (2)
C6—O1	1.2935 (16)	O2W—H5	0.88 (2)
N7—C8	1.3349 (19)	O3W—H6	0.84 (2)
C8—N9	1.352 (2)	O3W—H7	0.87 (2)
C8—H1	0.93 (2)	O4W—H8	0.82 (2)
N2—H2	0.90 (2)	O4W—H9	0.81 (2)
N2—H3	0.91 (2)	O5W—H10	0.82 (2)
Na1—O2W	2.3503 (12)	O5W—H11	0.77 (2)
Na1—O8W^i	2.3803 (12)	O6W—H12	0.82 (2)
Na1—O3W	2.4347 (14)	O6W—H13	0.86 (2)
Na1—O4W	2.4617 (13)	O7W—H14	0.86 (2)
Na1—O7W^ii	2.4673 (13)	O7W—H15	0.81 (2)
Na1—O5W	2.5043 (13)	O8W—H16	0.82 (2)
Na1—Na2	3.4221 (8)	O8W—H17	0.81 (2)
Na1—Na2^i	3.8274 (8)
C2—N1—C6	119.10 (12)	O4W—Na2—O5W	74.21 (4)
N3—C2—N1	127.96 (13)	O8W—Na2—O5W	81.63 (4)
N3—C2—N2	116.42 (14)	O6W^iii—Na2—O5W	160.46 (5)
N1—C2—N2	115.53 (13)	O6W—Na2—Na1	123.93 (4)
C2—N3—C4	112.80 (12)	O7W—Na2—Na1	69.03 (3)
N3—C4—N9	126.40 (12)	O4W—Na2—Na1	46.00 (3)
N3—C4—C5	124.18 (12)	O8W—Na2—Na1	117.45 (3)
N9—C4—C5	109.42 (12)	O6W^iii—Na2—Na1	133.73 (4)
N7—C5—C4	109.05 (12)	O5W—Na2—Na1	46.88 (3)
N7—C5—C6	132.25 (13)	O6W—Na2—Na2^iii	46.31 (3)
C4—C5—C6	118.69 (12)	O7W—Na2—Na2^iii	83.26 (4)
O1—C6—N1	119.43 (12)	O4W—Na2—Na2^iii	136.92 (5)
O1—C6—C5	123.36 (13)	O8W—Na2—Na2^iii	90.49 (4)
N1—C6—C5	117.20 (12)	O6W^iii—Na2—Na2^iii	43.41 (3)
C8—N7—C5	102.03 (12)	O5W—Na2—Na2^iii	148.66 (4)
N7—C8—N9	117.23 (13)	Na1—Na2—Na2^iii	152.05 (3)
N7—C8—H1	119.8 (12)	O6W—Na2—Na1^iv	61.39 (3)
N9—C8—H1	122.9 (12)	O7W—Na2—Na1^iv	145.39 (4)
C8—N9—C4	102.26 (12)	O4W—Na2—Na1^iv	130.62 (3)
C2—N2—H2	116.5 (15)	O8W—Na2—Na1^iv	36.80 (3)
C2—N2—H3	115.6 (15)	O6W^iii—Na2—Na1^iv	88.66 (3)
H2—N2—H3	121 (2)	O5W—Na2—Na1^iv	86.66 (3)
O2W—Na1—O8W^i	129.53 (5)	Na1—Na2—Na1^iv	133.492 (19)
O2W—Na1—O3W	80.27 (5)	Na2^iii—Na2—Na1^iv	69.76 (2)
O8W^i—Na1—O3W	80.54 (4)	O6W—Na2—Na1^v	82.64 (4)
O2W—Na1—O4W	89.47 (5)	O7W—Na2—Na1^v	31.36 (3)
O8W^i—Na1—O4W	133.05 (5)	O4W—Na2—Na1^v	90.13 (3)
O3W—Na1—O4W	82.31 (5)	O8W—Na2—Na1^v	138.06 (4)
O2W—Na1—O7W^ii	81.41 (5)	O6W^iii—Na2—Na1^v	54.80 (3)
O8W^i—Na1—O7W^ii	82.28 (4)	O5W—Na2—Na1^v	139.17 (3)
O3W—Na1—O7W^ii	137.54 (5)	Na1—Na2—Na1^v	95.387 (14)
O4W—Na1—O7W^ii	135.40 (5)	Na2^iii—Na2—Na1^v	59.680 (19)
O2W—Na1—O5W	133.61 (5)	Na1^iv—Na2—Na1^v	129.437 (17)
O8W^i—Na1—O5W	90.25 (4)	Na1—O2W—H4	133.9 (15)
O3W—Na1—O5W	136.43 (5)	Na1—O2W—H5	106.8 (14)
O4W—Na1—O5W	73.35 (4)	H4—O2W—H5	105 (2)
O7W^ii—Na1—O5W	81.88 (4)	Na1—O3W—H6	117.1 (15)
O2W—Na1—Na2	133.92 (4)	Na1—O3W—H7	117.0 (14)
O8W^i—Na1—Na2	92.31 (3)	H6—O3W—H7	109 (2)
O3W—Na1—Na2	90.43 (3)	Na2—O4W—Na1	89.53 (4)
O4W—Na1—Na2	44.47 (3)	Na2—O4W—H8	116.7 (14)
O7W^ii—Na1—Na2	128.87 (3)	Na1—O4W—H8	105.1 (14)
O5W—Na1—Na2	47.19 (3)	Na2—O4W—H9	128.7 (15)
O2W—Na1—Na2^i	91.93 (4)	Na1—O4W—H9	114.8 (15)
O8W^i—Na1—Na2^i	37.60 (3)	H8—O4W—H9	100 (2)
O3W—Na1—Na2^i	69.04 (3)	Na1—O5W—Na2	85.93 (4)
O4W—Na1—Na2^i	150.60 (4)	Na1—O5W—H10	107.8 (14)
O7W^ii—Na1—Na2^i	73.69 (3)	Na2—O5W—H10	101.0 (14)
O5W—Na1—Na2^i	123.81 (4)	Na1—O5W—H11	95.9 (16)
Na2—Na1—Na2^i	126.620 (17)	Na2—O5W—H11	154.2 (16)
O2W—Na1—Na2^ii	67.60 (4)	H10—O5W—H11	103 (2)
O8W^i—Na1—Na2^ii	74.71 (3)	Na2—O6W—Na2^iii	90.29 (5)
O3W—Na1—Na2^ii	107.67 (4)	Na2—O6W—H12	130.2 (15)
O4W—Na1—Na2^ii	152.22 (3)	Na2^iii—O6W—H12	97.7 (15)
O7W^ii—Na1—Na2^ii	29.98 (3)	Na2—O6W—H13	121.6 (14)
O5W—Na1—Na2^ii	110.69 (3)	Na2^iii—O6W—H13	103.6 (14)
Na2—Na1—Na2^ii	155.20 (3)	H12—O6W—H13	104 (2)
Na2^i—Na1—Na2^ii	50.564 (17)	Na2—O7W—Na1^v	118.65 (5)
O6W—Na2—O7W	84.38 (5)	Na2—O7W—H14	117.8 (14)
O6W—Na2—O4W	167.15 (5)	Na1^v—O7W—H14	104.2 (14)
O7W—Na2—O4W	83.93 (4)	Na2—O7W—H15	110.0 (14)
O6W—Na2—O8W	97.81 (4)	Na1^v—O7W—H15	99.7 (15)
O7W—Na2—O8W	169.05 (5)	H14—O7W—H15	104 (2)
O4W—Na2—O8W	94.67 (4)	Na1^iv—O8W—Na2	105.60 (4)
O6W—Na2—O6W^iii	89.71 (5)	Na1^iv—O8W—H16	118.8 (14)
O7W—Na2—O6W^iii	86.02 (4)	Na2—O8W—H16	104.0 (14)
O4W—Na2—O6W^iii	94.80 (5)	Na1^iv—O8W—H17	114.9 (14)
O8W—Na2—O6W^iii	83.27 (4)	Na2—O8W—H17	104.7 (14)
O6W—Na2—O5W	104.55 (5)	H16—O8W—H17	107.4 (19)
O7W—Na2—O5W	108.29 (4)
C6—N1—C2—N3	−3.0 (2)	C2—N1—C6—C5	0.9 (2)
C6—N1—C2—N2	−179.43 (14)	N7—C5—C6—O1	−0.1 (3)
N1—C2—N3—C4	2.7 (2)	C4—C5—C6—O1	−178.63 (13)
N2—C2—N3—C4	179.13 (14)	N7—C5—C6—N1	179.50 (15)
C2—N3—C4—N9	−179.97 (14)	C4—C5—C6—N1	1.0 (2)
C2—N3—C4—C5	−0.5 (2)	C4—C5—N7—C8	0.09 (17)
N3—C4—C5—N7	179.97 (13)	C6—C5—N7—C8	−178.53 (16)
N9—C4—C5—N7	−0.52 (17)	C5—N7—C8—N9	0.39 (19)
N3—C4—C5—C6	−1.2 (2)	N7—C8—N9—C4	−0.7 (2)
N9—C4—C5—C6	178.32 (13)	N3—C4—N9—C8	−179.81 (14)
C2—N1—C6—O1	−179.48 (13)	C5—C4—N9—C8	0.69 (17)

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x, −y+1/2, z−1/2; (iii) −x, −y, −z+1; (iv) −x, y−1/2, −z+1/2; (v) x, −y+1/2, z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N3	0.88 (2)	2.12 (2)	2.9757 (19)	166 (2)
O3W—H7···N3	0.87 (2)	1.96 (2)	2.7970 (16)	162 (2)
O4W—H9···N9	0.81 (2)	2.19 (2)	2.9994 (18)	177 (2)
O7W—H15···O3W	0.81 (2)	1.97 (2)	2.7718 (16)	168 (2)
O6W—H12···O2W^iv	0.82 (2)	2.00 (2)	2.8118 (17)	170 (2)
O3W—H6···O5W^i	0.84 (2)	2.15 (2)	2.9585 (16)	163 (2)
O2W—H4···N9^ii	0.80 (2)	2.01 (2)	2.7941 (17)	170 (2)
O4W—H8···N1^vi	0.82 (2)	2.00 (2)	2.8137 (16)	174 (2)
O5W—H10···O1^vi	0.82 (2)	1.96 (2)	2.7652 (15)	170 (2)
O8W—H16···O1^vi	0.82 (2)	2.03 (2)	2.8456 (16)	170.4 (19)
O5W—H11···O1^vii	0.77 (2)	2.04 (2)	2.8007 (16)	171 (2)
O6W—H13···N7^viii	0.86 (2)	2.06 (2)	2.9120 (17)	169 (2)
O7W—H14···O1^viii	0.86 (2)	1.96 (2)	2.7869 (15)	159.5 (19)
O8W—H17···N7^ix	0.81 (2)	2.00 (2)	2.8010 (17)	172 (2)

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x, −y+1/2, z−1/2; (iv) −x, y−1/2, −z+1/2; (vi) −x+1, y−1/2, −z+1/2; (vii) x−1, −y+1/2, z−1/2; (viii) x−1, y, z; (ix) −x+1, −y, −z+1.

disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate (GuaNa_298K)

Crystal data

2(Na)·7(H2O)·C5H3N5O	F(000) = 672
Mr = 321.21	Dx = 1.554 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 10.5530 (2) Å	Cell parameters from 5377 reflections
b = 11.7759 (2) Å	θ = 2.4–29.6°
c = 11.2683 (3) Å	µ = 0.19 mm^−1
β = 101.410 (2)°	T = 298 K
V = 1372.65 (6) Å^3	Prism, colourless
Z = 4	0.5 × 0.5 × 0.25 mm

Data collection

STOE IPDS 2 diffractometer	3857 independent reflections
Radiation source: sealed X-ray tube, 12 x 0.4 mm long-fine focus	2924 reflections with I > 2σ(I)
Plane graphite monochromator	Rint = 0.040
Detector resolution: 6.67 pixels mm^-1	θmax = 29.6°, θmin = 2.0°
rotation method scans	h = −14→14
Absorption correction: multi-scan CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −16→16
Tmin = 0.860, Tmax = 1.000	l = −15→14
12562 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.035	Hydrogen site location: difference Fourier map
wR(F^2) = 0.097	Only H-atom coordinates refined
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0431P)^2 + 0.476P] where P = (Fo^2 + 2Fc^2)/3
3857 reflections	(Δ/σ)max < 0.001
232 parameters	Δρmax = 0.44 e Å^−3
0 restraints	Δρmin = −0.23 e Å^−3

Special details

Geometry. 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
N1	0.65575 (11)	0.48069 (9)	0.34814 (11)	0.0257 (2)
C2	0.52688 (13)	0.48031 (11)	0.33985 (13)	0.0265 (3)
N3	0.45435 (10)	0.39968 (9)	0.37605 (11)	0.0272 (2)
C4	0.52534 (12)	0.31142 (10)	0.43134 (12)	0.0231 (2)
C5	0.65908 (12)	0.30410 (10)	0.44816 (12)	0.0233 (2)
C6	0.72674 (11)	0.39249 (10)	0.40384 (11)	0.0221 (2)
N7	0.69950 (11)	0.20369 (10)	0.50736 (11)	0.0303 (3)
C8	0.58786 (14)	0.15785 (12)	0.52179 (14)	0.0324 (3)
H1	0.5876 (17)	0.0882 (16)	0.5606 (16)	0.039*
N9	0.47864 (11)	0.21681 (10)	0.47781 (11)	0.0293 (3)
N2	0.46235 (14)	0.57175 (12)	0.28177 (15)	0.0430 (3)
H2	0.382 (2)	0.5820 (18)	0.2930 (18)	0.052*
H3	0.508 (2)	0.6308 (19)	0.2708 (19)	0.052*
O1	0.85070 (8)	0.39259 (8)	0.41270 (9)	0.0270 (2)
Na1	0.11673 (5)	0.25483 (4)	0.18243 (5)	0.02906 (14)
Na2	0.04862 (5)	0.04528 (4)	0.37128 (5)	0.02916 (14)
O2W	0.30887 (11)	0.32538 (10)	0.13458 (11)	0.0355 (2)
H4	0.3514 (19)	0.3053 (16)	0.0907 (19)	0.043*
H5	0.3622 (19)	0.3402 (16)	0.2060 (19)	0.043*
O3W	0.18668 (11)	0.38020 (9)	0.35536 (11)	0.0358 (2)
H6	0.1504 (19)	0.4424 (17)	0.3594 (18)	0.043*
H7	0.266 (2)	0.3934 (16)	0.3792 (17)	0.043*
O4W	0.24435 (10)	0.11458 (9)	0.31885 (10)	0.0310 (2)
H8	0.2771 (18)	0.0744 (16)	0.2722 (17)	0.037*
H9	0.3051 (19)	0.1403 (16)	0.3623 (18)	0.037*
O5W	−0.00050 (11)	0.06935 (9)	0.14478 (10)	0.0306 (2)
H10	0.0504 (18)	0.0227 (17)	0.1257 (17)	0.037*
H11	−0.0431 (19)	0.0863 (16)	0.0861 (18)	0.037*
O6W	−0.15465 (10)	0.02060 (10)	0.42385 (11)	0.0355 (2)
H12	−0.206 (2)	−0.0304 (18)	0.4074 (18)	0.043*
H13	−0.1998 (19)	0.0795 (17)	0.4392 (17)	0.043*
O7W	0.04286 (11)	0.22682 (9)	0.46087 (10)	0.0318 (2)
H14	−0.0242 (19)	0.2635 (16)	0.4488 (17)	0.038*
H15	0.0933 (18)	0.2685 (16)	0.4361 (17)	0.038*
O8W	0.08209 (10)	−0.15000 (9)	0.31609 (10)	0.0286 (2)
H16	0.1078 (17)	−0.1449 (15)	0.2532 (18)	0.034*
H17	0.1425 (18)	−0.1727 (15)	0.3650 (17)	0.034*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0216 (5)	0.0268 (5)	0.0288 (6)	−0.0023 (4)	0.0056 (4)	0.0037 (4)
C2	0.0228 (6)	0.0276 (6)	0.0285 (7)	0.0021 (5)	0.0035 (5)	0.0030 (5)
N3	0.0177 (5)	0.0297 (5)	0.0340 (6)	−0.0003 (4)	0.0044 (4)	0.0040 (5)
C4	0.0172 (5)	0.0281 (6)	0.0238 (6)	−0.0016 (4)	0.0039 (4)	0.0006 (5)
C5	0.0163 (5)	0.0270 (6)	0.0262 (6)	0.0011 (4)	0.0034 (5)	0.0031 (5)
C6	0.0164 (5)	0.0277 (6)	0.0221 (6)	−0.0019 (4)	0.0038 (4)	−0.0022 (5)
N7	0.0226 (5)	0.0303 (5)	0.0374 (7)	0.0032 (4)	0.0045 (5)	0.0087 (5)
C8	0.0260 (7)	0.0318 (7)	0.0396 (8)	0.0004 (5)	0.0070 (6)	0.0091 (6)
N9	0.0201 (5)	0.0310 (5)	0.0372 (7)	−0.0016 (4)	0.0070 (5)	0.0065 (5)
N2	0.0309 (7)	0.0356 (7)	0.0624 (10)	0.0075 (5)	0.0087 (6)	0.0182 (6)
O1	0.0149 (4)	0.0346 (5)	0.0320 (5)	−0.0024 (3)	0.0055 (4)	0.0017 (4)
Na1	0.0260 (3)	0.0297 (3)	0.0315 (3)	−0.0009 (2)	0.0055 (2)	0.0005 (2)
Na2	0.0299 (3)	0.0278 (3)	0.0318 (3)	0.0001 (2)	0.0110 (2)	−0.0003 (2)
O2W	0.0273 (5)	0.0485 (6)	0.0324 (6)	−0.0019 (4)	0.0103 (4)	−0.0051 (5)
O3W	0.0227 (5)	0.0333 (5)	0.0524 (7)	0.0012 (4)	0.0098 (5)	−0.0042 (5)
O4W	0.0230 (5)	0.0356 (5)	0.0352 (6)	−0.0007 (4)	0.0074 (4)	−0.0078 (4)
O5W	0.0328 (6)	0.0297 (5)	0.0281 (5)	0.0060 (4)	0.0032 (4)	0.0019 (4)
O6W	0.0277 (5)	0.0331 (5)	0.0472 (7)	−0.0014 (4)	0.0113 (5)	−0.0071 (5)
O7W	0.0301 (5)	0.0292 (5)	0.0376 (6)	0.0051 (4)	0.0106 (4)	0.0011 (4)
O8W	0.0234 (5)	0.0358 (5)	0.0262 (5)	0.0014 (4)	0.0038 (4)	0.0038 (4)

Geometric parameters (Å, º)

N1—C2	1.3446 (17)	Na1—Na2^ii	4.1657 (8)
N1—C6	1.3593 (17)	Na2—O6W	2.3537 (12)
C2—N3	1.3331 (17)	Na2—O7W	2.3701 (11)
C2—N2	1.3693 (18)	Na2—O4W	2.4008 (11)
N3—C4	1.3584 (17)	Na2—O8W	2.4262 (11)
C4—N9	1.3640 (16)	Na2—O6W^iii	2.4822 (13)
C4—C5	1.3890 (16)	Na2—O5W	2.5178 (12)
C5—N7	1.3829 (16)	Na2—Na2^iii	3.4328 (11)
C5—C6	1.4085 (16)	O2W—H4	0.77 (2)
C6—O1	1.2921 (14)	O2W—H5	0.90 (2)
N7—C8	1.3347 (17)	O3W—H6	0.83 (2)
C8—N9	1.3529 (18)	O3W—H7	0.84 (2)
C8—H1	0.930 (19)	O4W—H8	0.832 (19)
N2—H2	0.89 (2)	O4W—H9	0.79 (2)
N2—H3	0.87 (2)	O5W—H10	0.83 (2)
Na1—O2W	2.3505 (11)	O5W—H11	0.75 (2)
Na1—O8W^i	2.3816 (11)	O6W—H12	0.81 (2)
Na1—O3W	2.4398 (13)	O6W—H13	0.88 (2)
Na1—O4W	2.4669 (12)	O7W—H14	0.82 (2)
Na1—O7W^ii	2.4732 (13)	O7W—H15	0.81 (2)
Na1—O5W	2.5047 (12)	O8W—H16	0.81 (2)
Na1—Na2	3.4262 (8)	O8W—H17	0.802 (19)
Na1—Na2^i	3.8330 (7)
C2—N1—C6	119.14 (11)	O4W—Na2—O5W	74.16 (4)
N3—C2—N1	127.96 (12)	O8W—Na2—O5W	81.84 (4)
N3—C2—N2	116.42 (13)	O6W^iii—Na2—O5W	160.47 (4)
N1—C2—N2	115.54 (12)	O6W—Na2—Na1	123.98 (4)
C2—N3—C4	112.79 (11)	O7W—Na2—Na1	68.97 (3)
N3—C4—N9	126.35 (11)	O4W—Na2—Na1	46.05 (3)
N3—C4—C5	124.29 (11)	O8W—Na2—Na1	117.67 (3)
N9—C4—C5	109.36 (11)	O6W^iii—Na2—Na1	133.74 (3)
N7—C5—C4	109.08 (11)	O5W—Na2—Na1	46.83 (3)
N7—C5—C6	132.32 (11)	O6W—Na2—Na2^iii	46.31 (3)
C4—C5—C6	118.58 (11)	O7W—Na2—Na2^iii	83.29 (3)
O1—C6—N1	119.48 (11)	O4W—Na2—Na2^iii	136.81 (4)
O1—C6—C5	123.35 (12)	O8W—Na2—Na2^iii	90.30 (3)
N1—C6—C5	117.17 (11)	O6W^iii—Na2—Na2^iii	43.28 (3)
C8—N7—C5	102.07 (11)	O5W—Na2—Na2^iii	148.82 (4)
N7—C8—N9	117.15 (12)	Na1—Na2—Na2^iii	152.02 (3)
N7—C8—H1	120.0 (11)	O6W—Na2—Na1^iv	61.34 (3)
N9—C8—H1	122.9 (11)	O7W—Na2—Na1^iv	145.37 (3)
C8—N9—C4	102.33 (11)	O4W—Na2—Na1^iv	130.65 (3)
C2—N2—H2	115.9 (14)	O8W—Na2—Na1^iv	36.73 (3)
C2—N2—H3	117.5 (14)	O6W^iii—Na2—Na1^iv	88.58 (3)
H2—N2—H3	118.7 (19)	O5W—Na2—Na1^iv	86.81 (3)
O2W—Na1—O8W^i	129.52 (4)	Na1—Na2—Na1^iv	133.589 (17)
O2W—Na1—O3W	80.26 (4)	Na2^iii—Na2—Na1^iv	69.717 (18)
O8W^i—Na1—O3W	80.65 (4)	O6W—Na2—Na1^v	82.65 (3)
O2W—Na1—O4W	89.44 (4)	O7W—Na2—Na1^v	31.41 (3)
O8W^i—Na1—O4W	133.14 (4)	O4W—Na2—Na1^v	90.08 (3)
O3W—Na1—O4W	82.29 (4)	O8W—Na2—Na1^v	137.87 (3)
O2W—Na1—O7W^ii	81.46 (4)	O6W^iii—Na2—Na1^v	54.75 (3)
O8W^i—Na1—O7W^ii	82.17 (4)	O5W—Na2—Na1^v	139.13 (3)
O3W—Na1—O7W^ii	137.60 (4)	Na1—Na2—Na1^v	95.356 (13)
O4W—Na1—O7W^ii	135.37 (4)	Na2^iii—Na2—Na1^v	59.663 (18)
O2W—Na1—O5W	133.55 (4)	Na1^iv—Na2—Na1^v	129.379 (15)
O8W^i—Na1—O5W	90.30 (4)	Na1—O2W—H4	132.8 (15)
O3W—Na1—O5W	136.40 (4)	Na1—O2W—H5	106.1 (12)
O4W—Na1—O5W	73.27 (4)	H4—O2W—H5	107.0 (19)
O7W^ii—Na1—O5W	81.88 (4)	Na1—O3W—H6	120.4 (14)
O2W—Na1—Na2	133.91 (4)	Na1—O3W—H7	119.4 (13)
O8W^i—Na1—Na2	92.36 (3)	H6—O3W—H7	105.1 (18)
O3W—Na1—Na2	90.41 (3)	Na2—O4W—Na1	89.47 (4)
O4W—Na1—Na2	44.48 (3)	Na2—O4W—H8	116.6 (12)
O7W^ii—Na1—Na2	128.82 (3)	Na1—O4W—H8	103.4 (13)
O5W—Na1—Na2	47.15 (3)	Na2—O4W—H9	127.8 (14)
O2W—Na1—Na2^i	91.99 (3)	Na1—O4W—H9	114.0 (14)
O8W^i—Na1—Na2^i	37.54 (3)	H8—O4W—H9	102.9 (18)
O3W—Na1—Na2^i	69.05 (3)	Na1—O5W—Na2	86.03 (4)
O4W—Na1—Na2^i	150.59 (3)	Na1—O5W—H10	107.4 (13)
O7W^ii—Na1—Na2^i	73.74 (3)	Na2—O5W—H10	100.1 (13)
O5W—Na1—Na2^i	123.87 (3)	Na1—O5W—H11	96.2 (15)
Na2—Na1—Na2^i	126.574 (16)	Na2—O5W—H11	153.1 (15)
O2W—Na1—Na2^ii	67.68 (3)	H10—O5W—H11	104.8 (19)
O8W^i—Na1—Na2^ii	74.60 (3)	Na2—O6W—Na2^iii	90.41 (4)
O3W—Na1—Na2^ii	107.75 (3)	Na2—O6W—H12	129.9 (14)
O4W—Na1—Na2^ii	152.23 (3)	Na2^iii—O6W—H12	98.1 (14)
O7W^ii—Na1—Na2^ii	29.96 (3)	Na2—O6W—H13	120.6 (12)
O5W—Na1—Na2^ii	110.67 (3)	Na2^iii—O6W—H13	103.0 (12)
Na2—Na1—Na2^ii	155.13 (2)	H12—O6W—H13	105.4 (18)
Na2^i—Na1—Na2^ii	50.620 (15)	Na2—O7W—Na1^v	118.64 (5)
O6W—Na2—O7W	84.42 (4)	Na2—O7W—H14	120.0 (13)
O6W—Na2—O4W	167.21 (4)	Na1^v—O7W—H14	102.2 (13)
O7W—Na2—O4W	83.92 (4)	Na2—O7W—H15	108.9 (13)
O6W—Na2—O8W	97.68 (4)	Na1^v—O7W—H15	101.3 (13)
O7W—Na2—O8W	168.93 (5)	H14—O7W—H15	103.2 (18)
O4W—Na2—O8W	94.77 (4)	Na1^iv—O8W—Na2	105.73 (4)
O6W—Na2—O6W^iii	89.59 (4)	Na1^iv—O8W—H16	119.3 (13)
O7W—Na2—O6W^iii	86.02 (4)	Na2—O8W—H16	104.2 (13)
O4W—Na2—O6W^iii	94.80 (4)	Na1^iv—O8W—H17	114.8 (13)
O8W—Na2—O6W^iii	83.13 (4)	Na2—O8W—H17	106.0 (13)
O6W—Na2—O5W	104.71 (4)	H16—O8W—H17	105.6 (18)
O7W—Na2—O5W	108.23 (4)
C6—N1—C2—N3	−3.0 (2)	C2—N1—C6—C5	1.05 (18)
C6—N1—C2—N2	−179.58 (13)	N7—C5—C6—O1	0.2 (2)
N1—C2—N3—C4	2.6 (2)	C4—C5—C6—O1	−178.55 (12)
N2—C2—N3—C4	179.19 (13)	N7—C5—C6—N1	179.53 (13)
C2—N3—C4—N9	180.00 (13)	C4—C5—C6—N1	0.74 (19)
C2—N3—C4—C5	−0.53 (19)	C4—C5—N7—C8	0.07 (15)
N3—C4—C5—N7	179.92 (12)	C6—C5—N7—C8	−178.80 (15)
N9—C4—C5—N7	−0.54 (16)	C5—N7—C8—N9	0.44 (18)
N3—C4—C5—C6	−1.0 (2)	N7—C8—N9—C4	−0.76 (18)
N9—C4—C5—C6	178.52 (12)	N3—C4—N9—C8	−179.73 (13)
C2—N1—C6—O1	−179.64 (12)	C5—C4—N9—C8	0.74 (16)

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x, −y+1/2, z−1/2; (iii) −x, −y, −z+1; (iv) −x, y−1/2, −z+1/2; (v) x, −y+1/2, z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N3	0.90 (2)	2.09 (2)	2.9789 (17)	167.5 (17)
O3W—H7···N3	0.84 (2)	1.99 (2)	2.7974 (15)	158.9 (18)
O4W—H9···N9	0.79 (2)	2.22 (2)	3.0031 (16)	177.4 (19)
O7W—H15···O3W	0.81 (2)	1.97 (2)	2.7736 (15)	169.3 (19)
O6W—H12···O2W^iv	0.81 (2)	2.02 (2)	2.8184 (16)	170.3 (19)
O3W—H6···O5W^i	0.83 (2)	2.17 (2)	2.9699 (15)	161.2 (18)
O2W—H4···N9^ii	0.77 (2)	2.04 (2)	2.7981 (16)	169 (2)
O4W—H8···N1^vi	0.832 (19)	1.98 (2)	2.8148 (15)	175.9 (18)
O5W—H10···O1^vi	0.83 (2)	1.95 (2)	2.7671 (14)	169.9 (18)
O8W—H16···O1^vi	0.81 (2)	2.05 (2)	2.8504 (14)	169.4 (17)
O5W—H11···O1^vii	0.75 (2)	2.07 (2)	2.8073 (15)	170 (2)
O6W—H13···N7^viii	0.88 (2)	2.04 (2)	2.9114 (16)	169.1 (17)
O7W—H14···O1^viii	0.82 (2)	2.00 (2)	2.7896 (14)	161.7 (18)
O8W—H17···N7^ix	0.802 (19)	2.01 (2)	2.8028 (16)	171.0 (18)

Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) x, −y+1/2, z−1/2; (iv) −x, y−1/2, −z+1/2; (vi) −x+1, y−1/2, −z+1/2; (vii) x−1, −y+1/2, z−1/2; (viii) x−1, y, z; (ix) −x+1, −y, −z+1.