A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K⁺·C₅H₄N₅O⁻·H₂O

The crystal structure of potassium guaninate hydrate, K⁺·C₅H₄N₅O⁻·H₂O, was studied in the pressure range of 1 atm to 7.3 GPa by single-crystal diffraction using synchrotron radiation and a laboratory X-ray diffraction source. Structural strain was compared to that of the same salt hydrate on cooling, and in 2Na⁺·C₅H₃N₅O²⁻·7H₂O under hydro­static compression and on cooling. A polymorphic transition into a new, incommensurately modulated, phase was observed at ∼4–5 GPa. The transition was reversible with a hysteresis: the satellite reflections disappeared on decompression to ∼1.4 GPa.

Computing details

potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate (0.6GPa_SR)

Crystal data

C10H12K2N10O4	F(000) = 1696
Mr = 414.50	Dx = 1.806 Mg m^−3
Monoclinic, C2/c	Synchrotron radiation, λ = 0.2916 Å
a = 36.30 (7) Å	Cell parameters from 971 reflections
b = 3.7804 (2) Å	θ = 2.2–10.5°
c = 28.60 (4) Å	µ = 0.08 mm^−1
β = 129.0 (3)°	T = 293 K
V = 3048 (11) Å^3	Needle, colourless
Z = 8	0.08 × 0.02 × 0.02 mm

Data collection

PETRAIII beamline P02.2 diffractometer	1014 independent reflections
Radiation source: synchrotron	871 reflections with I > 2σ(I)
Synchrotron monochromator	Rint = 0.037
Detector resolution: 5 pixels mm^-1	θmax = 10.5°, θmin = 2.2°
ω scans	h = −31→35
Absorption correction: multi-scan CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −4→4
Tmin = 0.332, Tmax = 1.000	l = −35→35
2362 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)] = 0.060	Hydrogen site location: mixed
wR(F^2) = 0.162	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0849P)^2 + 13.3702P] where P = (Fo^2 + 2Fc^2)/3
1014 reflections	(Δ/σ)max = 0.001
117 parameters	Δρmax = 0.31 e Å^−3
7 restraints	Δρmin = −0.34 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	0.49273 (16)	0.1440 (3)	0.92138 (12)	0.0296 (4)*
C8A	0.3298 (6)	0.0364 (19)	0.7957 (5)	0.0413 (18)*
H1	0.312803	0.109212	0.808316	0.050*
C4A	0.3857 (7)	−0.1581 (13)	0.7970 (5)	0.0233 (13)*
C5A	0.3491 (7)	−0.0491 (14)	0.7388 (6)	0.0273 (13)*
C6A	0.3556 (7)	−0.0707 (13)	0.6941 (5)	0.0200 (12)*
C2A	0.4288 (6)	−0.3076 (13)	0.7701 (5)	0.0203 (12)*
N9A	0.3711 (6)	−0.1070 (14)	0.8314 (5)	0.0351 (14)*
N7A	0.3132 (7)	0.0718 (13)	0.7386 (5)	0.0371 (14)*
H2	0.286052	0.152809	0.708438	0.045*
N1A	0.3962 (6)	−0.2123 (11)	0.7128 (4)	0.0222 (11)*
N3A	0.4274 (6)	−0.2901 (11)	0.8158 (5)	0.0234 (11)*
N2A	0.4711 (6)	−0.4264 (12)	0.7846 (5)	0.0270 (11)*
H4	0.474440	−0.433435	0.757369	0.032*
H3	0.493952	−0.492797	0.820734	0.032*
O1A	0.3240 (5)	0.0360 (10)	0.6393 (4)	0.0301 (10)*
O2W	0.4520 (5)	−0.3492 (11)	0.9456 (4)	0.0357 (11)*
H5	0.4209 (8)	−0.246 (14)	0.9220 (19)	0.043*
H6	0.4559 (15)	−0.459 (12)	0.9787 (11)	0.043*
K2	0.26105 (15)	0.5258 (3)	0.57178 (12)	0.0295 (4)*
C8B	0.1193 (7)	0.7345 (14)	0.5407 (6)	0.0264 (13)*
H7	0.120687	0.626050	0.570946	0.032*
C4B	0.0912 (7)	0.9936 (13)	0.4591 (6)	0.0170 (12)*
C5B	0.1393 (8)	0.9324 (14)	0.4904 (6)	0.0208 (13)*
C6B	0.1628 (8)	1.0456 (14)	0.4670 (6)	0.0197 (13)*
C2B	0.0831 (7)	1.2651 (14)	0.3831 (6)	0.0172 (12)*
N7B	0.1587 (6)	0.7654 (12)	0.5453 (5)	0.0285 (12)*
N9B	0.0782 (6)	0.8639 (11)	0.4914 (4)	0.0237 (11)*
N3B	0.0614 (5)	1.1613 (11)	0.4049 (4)	0.0210 (10)*
N1B	0.1292 (7)	1.2047 (12)	0.4107 (5)	0.0232 (12)*
H8	0.139160	1.271145	0.391674	0.028*
N2B	0.0558 (6)	1.4287 (11)	0.3274 (5)	0.0289 (12)*
H9	0.025901	1.460098	0.308078	0.035*
H10	0.068629	1.498906	0.312041	0.035*
O1B	0.2039 (7)	1.0174 (11)	0.4886 (5)	0.0338 (13)*
O3W	0.2237 (6)	0.2926 (15)	0.6334 (5)	0.0528 (15)*
H11	0.2081 (18)	0.518 (6)	0.619 (2)	0.063*
H12	0.2014 (18)	0.130 (9)	0.6022 (17)	0.063*

Geometric parameters (Å, º)

K1—O2W	2.727 (8)	O1A—K2^v	2.667 (12)
K1—O2W^i	2.762 (8)	O2W—H5	0.958 (3)
K1—N3A	2.900 (14)	O2W—H6	0.9584 (17)
K1—N3B^ii	2.908 (12)	K2—O1B	2.682 (14)
K1—N9B^ii	3.044 (16)	K2—O1B^vi	2.719 (10)
K1—O2W^iii	3.080 (12)	K2—O1B^v	2.727 (14)
K1—N9B^iv	3.080 (15)	K2—O3W	2.954 (10)
K1—N3A^i	3.209 (13)	K2—N7B	3.414 (18)
K1—K1^i	3.7804 (2)	K2—K2^v	3.7804 (2)
K1—K1^v	3.7804 (2)	K2—K2^i	3.7804 (2)
K1—H5	3.00 (4)	K2—H11	2.97 (8)
K1—H6^iii	2.52 (4)	C8B—N9B	1.34 (2)
C8A—N9A	1.287 (17)	C8B—N7B	1.36 (2)
C8A—N7A	1.345 (10)	C8B—H7	0.9300
C8A—H1	0.9300	C4B—N3B	1.364 (17)
C4A—N3A	1.34 (2)	C4B—N9B	1.366 (11)
C4A—C5A	1.39 (2)	C4B—C5B	1.39 (3)
C4A—N9A	1.391 (11)	C5B—N7B	1.402 (12)
C5A—N7A	1.38 (2)	C5B—C6B	1.440 (18)
C5A—C6A	1.441 (9)	C6B—O1B	1.21 (3)
C6A—O1A	1.293 (17)	C6B—N1B	1.40 (2)
C6A—N1A	1.32 (2)	C2B—N3B	1.334 (14)
C2A—N1A	1.331 (17)	C2B—N1B	1.35 (3)
C2A—N3A	1.341 (7)	C2B—N2B	1.384 (16)
C2A—N2A	1.39 (2)	N1B—H8	0.8600
N7A—H2	0.8600	N2B—H9	0.8600
N2A—H4	0.8600	N2B—H10	0.8600
N2A—H3	0.8600	O3W—H11	0.9584 (15)
O1A—K2	2.612 (12)	O3W—H12	0.958 (3)
O2W—K1—O2W^i	87.1 (3)	K1—O2W—K1^v	87.1 (3)
O2W—K1—N3A	70.0 (2)	K1—O2W—K1^iii	96.1 (3)
O2W^i—K1—N3A	115.9 (4)	K1^v—O2W—K1^iii	116.7 (4)
O2W—K1—N3B^ii	150.7 (2)	K1—O2W—H5	97 (3)
O2W^i—K1—N3B^ii	120.9 (2)	K1^v—O2W—H5	133 (4)
N3A—K1—N3B^ii	101.4 (3)	K1^iii—O2W—H5	109 (3)
O2W—K1—N9B^ii	137.9 (3)	K1—O2W—H6	141 (3)
O2W^i—K1—N9B^ii	84.0 (3)	K1^v—O2W—H6	100 (3)
N3A—K1—N9B^ii	149.0 (2)	K1^iii—O2W—H6	47 (3)
N3B^ii—K1—N9B^ii	47.9 (2)	H5—O2W—H6	104.4 (6)
O2W—K1—O2W^iii	83.9 (3)	O1A—K2—O1A^i	91.5 (5)
O2W^i—K1—O2W^iii	63.3 (4)	O1A—K2—O1B	167.0 (3)
N3A—K1—O2W^iii	153.9 (2)	O1A^i—K2—O1B	88.4 (5)
N3B^ii—K1—O2W^iii	100.3 (4)	O1A—K2—O1B^vi	83.4 (3)
N9B^ii—K1—O2W^iii	55.4 (3)	O1A^i—K2—O1B^vi	88.4 (4)
O2W—K1—N9B^iv	83.9 (3)	O1B—K2—O1B^vi	83.6 (5)
O2W^i—K1—N9B^iv	138.5 (3)	O1A—K2—O1B^v	88.6 (5)
N3A—K1—N9B^iv	98.8 (4)	O1A^i—K2—O1B^v	167.2 (3)
N3B^ii—K1—N9B^iv	69.4 (3)	O1B—K2—O1B^v	88.7 (6)
N9B^ii—K1—N9B^iv	76.2 (4)	O1B^vi—K2—O1B^v	78.8 (5)
O2W^iii—K1—N9B^iv	75.4 (4)	O1A—K2—O3W	82.2 (3)
O2W—K1—N3A^i	119.8 (4)	O1A^i—K2—O3W	106.9 (3)
O2W^i—K1—N3A^i	65.0 (2)	O1B—K2—O3W	110.3 (4)
N3A—K1—N3A^i	76.3 (4)	O1B^vi—K2—O3W	159.19 (16)
N3B^ii—K1—N3A^i	83.1 (4)	O1B^v—K2—O3W	85.8 (3)
N9B^ii—K1—N3A^i	93.1 (4)	O1A—K2—N7B	132.5 (3)
O2W^iii—K1—N3A^i	121.0 (2)	O1A^i—K2—N7B	106.6 (3)
N9B^iv—K1—N3A^i	150.7 (3)	O1B—K2—N7B	59.6 (4)
O2W—K1—K1^i	133.14 (15)	O1B^vi—K2—N7B	138.9 (4)
O2W^i—K1—K1^i	46.08 (16)	O1B^v—K2—N7B	82.5 (4)
N3A—K1—K1^i	124.5 (2)	O3W—K2—N7B	50.7 (3)
N3B^ii—K1—K1^i	75.34 (10)	O1A—K2—K2^v	44.8 (3)
N9B^ii—K1—K1^i	52.3 (2)	O1A^i—K2—K2^v	136.3 (3)
O2W^iii—K1—K1^i	75.41 (10)	O1B—K2—K2^v	133.9 (3)
N9B^iv—K1—K1^i	128.6 (2)	O1B^vi—K2—K2^v	86.55 (9)
N3A^i—K1—K1^i	48.2 (2)	O1B^v—K2—K2^v	45.2 (3)
O2W—K1—K1^v	46.86 (15)	O3W—K2—K2^v	72.64 (12)
O2W^i—K1—K1^v	133.92 (16)	N7B—K2—K2^v	105.39 (11)
N3A—K1—K1^v	55.5 (2)	O1A—K2—K2^i	135.2 (3)
N3B^ii—K1—K1^v	104.66 (10)	O1A^i—K2—K2^i	43.7 (3)
N9B^ii—K1—K1^v	127.7 (2)	O1B—K2—K2^i	46.1 (3)
O2W^iii—K1—K1^v	104.59 (10)	O1B^vi—K2—K2^i	93.44 (9)
N9B^iv—K1—K1^v	51.4 (2)	O1B^v—K2—K2^i	134.8 (3)
N3A^i—K1—K1^v	131.8 (2)	O3W—K2—K2^i	107.36 (12)
K1^i—K1—K1^v	180.0 (3)	N7B—K2—K2^i	74.62 (11)
O2W—K1—H5	18.4 (4)	K2^v—K2—K2^i	180.0
O2W^i—K1—H5	74.6 (11)	O1A—K2—H11	99.9 (5)
N3A—K1—H5	65.5 (11)	O1A^i—K2—H11	100.5 (9)
N3B^ii—K1—H5	163.9 (11)	O1B—K2—H11	92.9 (6)
N9B^ii—K1—H5	145.5 (11)	O1B^vi—K2—H11	170.3 (10)
O2W^iii—K1—H5	90.5 (10)	O1B^v—K2—H11	92.1 (9)
N9B^iv—K1—H5	102.3 (6)	O3W—K2—H11	18.6 (3)
N3A^i—K1—H5	101.7 (6)	N7B—K2—H11	34.6 (6)
K1^i—K1—H5	119.4 (9)	K2^v—K2—H11	89.4 (5)
K1^v—K1—H5	60.6 (9)	K2^i—K2—H11	90.6 (5)
O2W—K1—H6^iii	99.6 (5)	N9B—C8B—N7B	118.5 (7)
O2W^i—K1—H6^iii	61.2 (12)	N9B—C8B—H7	120.7
N3A—K1—H6^iii	169.6 (5)	N7B—C8B—H7	120.7
N3B^ii—K1—H6^iii	88.1 (8)	N3B—C4B—N9B	124.8 (17)
N9B^ii—K1—H6^iii	41.1 (6)	N3B—C4B—C5B	125.7 (10)
O2W^iii—K1—H6^iii	16.0 (5)	N9B—C4B—C5B	109.5 (11)
N9B^iv—K1—H6^iii	80.5 (11)	C4B—C5B—N7B	109.7 (11)
N3A^i—K1—H6^iii	109.4 (9)	C4B—C5B—C6B	121.4 (12)
K1^i—K1—H6^iii	61.8 (8)	N7B—C5B—C6B	128.9 (19)
K1^v—K1—H6^iii	118.2 (8)	O1B—C6B—N1B	121.7 (10)
H5—K1—H6^iii	104.5 (15)	O1B—C6B—C5B	129.7 (14)
N9A—C8A—N7A	114.2 (11)	N1B—C6B—C5B	108.7 (19)
N9A—C8A—H1	122.9	N3B—C2B—N1B	123.9 (11)
N7A—C8A—H1	122.9	N3B—C2B—N2B	117.6 (17)
N3A—C4A—C5A	125.2 (7)	N1B—C2B—N2B	118.4 (10)
N3A—C4A—N9A	127.2 (11)	C8B—N7B—C5B	100.1 (14)
C5A—C4A—N9A	107.6 (13)	C8B—N7B—K2	158.8 (4)
N7A—C5A—C4A	107.0 (8)	C5B—N7B—K2	94.4 (10)
N7A—C5A—C6A	134.3 (14)	C8B—N9B—C4B	102.2 (14)
C4A—C5A—C6A	118.7 (14)	C8B—N9B—K1^vii	155.7 (4)
O1A—C6A—N1A	121.7 (7)	C4B—N9B—K1^vii	88.8 (9)
O1A—C6A—C5A	122.9 (14)	C8B—N9B—K1^viii	117.0 (6)
N1A—C6A—C5A	115.4 (12)	C4B—N9B—K1^viii	114.8 (8)
N1A—C2A—N3A	129.5 (14)	K1^vii—N9B—K1^viii	76.2 (4)
N1A—C2A—N2A	114.4 (7)	C2B—N3B—C4B	112.9 (15)
N3A—C2A—N2A	116.1 (13)	C2B—N3B—K1^vii	145.0 (7)
C8A—N9A—C4A	105.7 (10)	C4B—N3B—K1^vii	94.6 (7)
C8A—N7A—C5A	105.3 (13)	C2B—N1B—C6B	127.3 (10)
C8A—N7A—H2	127.3	C2B—N1B—H8	116.4
C5A—N7A—H2	127.3	C6B—N1B—H8	116.4
C6A—N1A—C2A	120.4 (7)	C2B—N2B—H9	120.0
C2A—N3A—C4A	110.8 (12)	C2B—N2B—H10	120.0
C2A—N3A—K1	122.3 (9)	H9—N2B—H10	120.0
C4A—N3A—K1	100.5 (6)	C6B—O1B—K2	122.0 (5)
C2A—N3A—K1^v	115.1 (8)	C6B—O1B—K2^vi	127.0 (9)
C4A—N3A—K1^v	127.0 (4)	K2—O1B—K2^vi	96.4 (5)
K1—N3A—K1^v	76.3 (4)	C6B—O1B—K2^i	113.5 (6)
C2A—N2A—H4	120.0	K2—O1B—K2^i	88.7 (6)
C2A—N2A—H3	120.0	K2^vi—O1B—K2^i	101.2 (5)
H4—N2A—H3	120.0	K2—O3W—H11	82 (5)
C6A—O1A—K2	144.3 (4)	K2—O3W—H12	94 (5)
C6A—O1A—K2^v	110.7 (5)	H11—O3W—H12	104.5 (6)
K2—O1A—K2^v	91.5 (5)
N3A—C4A—C5A—N7A	−179.2 (9)	C4B—C5B—C6B—O1B	179.0 (9)
N9A—C4A—C5A—N7A	1.0 (9)	N7B—C5B—C6B—O1B	1.4 (14)
N3A—C4A—C5A—C6A	−1.1 (14)	C4B—C5B—C6B—N1B	−1.6 (10)
N9A—C4A—C5A—C6A	179.2 (8)	N7B—C5B—C6B—N1B	−179.1 (6)
N7A—C5A—C6A—O1A	0.0 (16)	N9B—C8B—N7B—C5B	−1.3 (7)
C4A—C5A—C6A—O1A	−177.6 (8)	N9B—C8B—N7B—K2	−133.6 (17)
N7A—C5A—C6A—N1A	−179.3 (10)	C4B—C5B—N7B—C8B	1.5 (8)
C4A—C5A—C6A—N1A	3.2 (12)	C6B—C5B—N7B—C8B	179.3 (7)
N7A—C8A—N9A—C4A	3.4 (11)	C4B—C5B—N7B—K2	166.0 (6)
N3A—C4A—N9A—C8A	177.6 (10)	C6B—C5B—N7B—K2	−16.2 (7)
C5A—C4A—N9A—C8A	−2.6 (10)	N7B—C8B—N9B—C4B	0.5 (7)
N9A—C8A—N7A—C5A	−2.8 (11)	N7B—C8B—N9B—K1^vii	−114.7 (15)
C4A—C5A—N7A—C8A	0.9 (9)	N7B—C8B—N9B—K1^viii	126.8 (6)
C6A—C5A—N7A—C8A	−176.8 (10)	N3B—C4B—N9B—C8B	−178.6 (6)
O1A—C6A—N1A—C2A	177.4 (7)	C5B—C4B—N9B—C8B	0.5 (8)
C5A—C6A—N1A—C2A	−3.3 (13)	N3B—C4B—N9B—K1^vii	−20.5 (7)
N3A—C2A—N1A—C6A	1.4 (15)	C5B—C4B—N9B—K1^vii	158.7 (6)
N2A—C2A—N1A—C6A	−175.2 (8)	N3B—C4B—N9B—K1^viii	53.7 (7)
N1A—C2A—N3A—C4A	0.8 (13)	C5B—C4B—N9B—K1^viii	−127.1 (9)
N2A—C2A—N3A—C4A	177.4 (8)	N1B—C2B—N3B—C4B	1.5 (11)
N1A—C2A—N3A—K1	−117.2 (13)	N2B—C2B—N3B—C4B	178.1 (5)
N2A—C2A—N3A—K1	59.3 (8)	N1B—C2B—N3B—K1^vii	140.5 (11)
N1A—C2A—N3A—K1^v	153.5 (7)	N2B—C2B—N3B—K1^vii	−43.0 (18)
N2A—C2A—N3A—K1^v	−29.9 (11)	N9B—C4B—N3B—C2B	179.4 (6)
C5A—C4A—N3A—C2A	−0.9 (13)	C5B—C4B—N3B—C2B	0.4 (10)
N9A—C4A—N3A—C2A	178.8 (8)	N9B—C4B—N3B—K1^vii	21.6 (7)
C5A—C4A—N3A—K1	129.8 (9)	C5B—C4B—N3B—K1^vii	−157.5 (7)
N9A—C4A—N3A—K1	−50.6 (10)	N3B—C2B—N1B—C6B	−3.8 (14)
C5A—C4A—N3A—K1^v	−149.6 (6)	N2B—C2B—N1B—C6B	179.6 (5)
N9A—C4A—N3A—K1^v	30.1 (14)	O1B—C6B—N1B—C2B	−177.0 (8)
N1A—C6A—O1A—K2	−142.0 (10)	C5B—C6B—N1B—C2B	3.6 (11)
C5A—C6A—O1A—K2	38.8 (19)	N1B—C6B—O1B—K2	−156.9 (4)
N1A—C6A—O1A—K2^v	93.1 (11)	C5B—C6B—O1B—K2	22.4 (14)
C5A—C6A—O1A—K2^v	−86.1 (8)	N1B—C6B—O1B—K2^vi	−27.3 (11)
N3B—C4B—C5B—N7B	177.8 (5)	C5B—C6B—O1B—K2^vi	152.0 (6)
N9B—C4B—C5B—N7B	−1.3 (9)	N1B—C6B—O1B—K2^i	99.1 (9)
N3B—C4B—C5B—C6B	−0.2 (13)	C5B—C6B—O1B—K2^i	−81.6 (8)
N9B—C4B—C5B—C6B	−179.3 (5)

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+3/2, z−1/2; (viii) 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	0.96 (1)	2.09 (4)	2.84 (2)	134 (4)
N7A—H2···O3W	0.86	1.97	2.83 (3)	173
O3W—H11···N7B	0.96 (1)	1.95 (4)	2.760 (18)	141 (4)
N2A—H3···N3B^iv	0.86	2.18	3.03 (2)	167
N1B—H8···O1A^vi	0.86	2.14	2.993 (14)	169
O3W—H12···N7B^v	0.96 (1)	1.94 (2)	2.897 (18)	174 (4)

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 (1.3GPa_SR)

Crystal data

C10H12K2N10O4	F(000) = 1696
Mr = 414.50	Dx = 1.868 Mg m^−3
Monoclinic, C2/c	Synchrotron radiation, λ = 0.29160 Å
a = 36.04 (9) Å	Cell parameters from 845 reflections
b = 3.6849 (2) Å	θ = 2.3–10.4°
c = 28.44 (5) Å	µ = 0.08 mm^−1
β = 128.7 (3)°	T = 293 K
V = 2948 (13) Å^3	Needle, colourless
Z = 8	0.08 × 0.02 × 0.02 mm

Data collection

PETRAIII beamline P02.2 diffractometer	964 independent reflections
Radiation source: synchrotron	685 reflections with I > 2σ(I)
Synchrotron monochromator	Rint = 0.039
Detector resolution: 5 pixels mm^-1	θmax = 10.5°, θmin = 2.3°
ω scans	h = −31→34
Absorption correction: multi-scan CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −4→4
Tmin = 0.686, Tmax = 1.000	l = −35→35
2250 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)] = 0.055	Hydrogen site location: mixed
wR(F^2) = 0.147	H atoms treated by a mixture of independent and constrained refinement
S = 0.94	w = 1/[σ^2(Fo^2) + (0.1074P)^2] where P = (Fo^2 + 2Fc^2)/3
964 reflections	(Δ/σ)max = 0.002
117 parameters	Δρmax = 0.38 e Å^−3
7 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
K1	0.49286 (16)	0.1433 (3)	0.92130 (13)	0.0279 (4)*
C8A	0.3284 (7)	0.031 (2)	0.7969 (5)	0.0424 (18)*
H1	0.311275	0.106793	0.809488	0.051*
C4A	0.3844 (7)	−0.1634 (15)	0.7975 (6)	0.0245 (13)*
C5A	0.3476 (8)	−0.0554 (15)	0.7393 (6)	0.0273 (14)*
C6A	0.3554 (7)	−0.0751 (13)	0.6953 (5)	0.0193 (12)*
C2A	0.4272 (7)	−0.3140 (14)	0.7700 (5)	0.0212 (12)*
N9A	0.3696 (6)	−0.1150 (15)	0.8321 (5)	0.0364 (14)*
N7A	0.3122 (7)	0.0626 (14)	0.7396 (6)	0.0398 (15)*
H2	0.284812	0.142304	0.709235	0.048*
N1A	0.3947 (6)	−0.2177 (12)	0.7128 (4)	0.0214 (11)*
N3A	0.4284 (6)	−0.2954 (12)	0.8178 (5)	0.0238 (11)*
N2A	0.4716 (6)	−0.4298 (12)	0.7858 (5)	0.0263 (12)*
H4	0.475590	−0.432947	0.758904	0.032*
H3	0.494375	−0.496153	0.822060	0.032*
O1A	0.3234 (5)	0.0342 (10)	0.6401 (4)	0.0290 (10)*
O2W	0.4520 (5)	−0.3468 (11)	0.9461 (4)	0.0328 (11)*
H5	0.4238 (10)	−0.202 (12)	0.922 (2)	0.039*
H6	0.4701 (19)	−0.238 (12)	0.9853 (9)	0.039*
K2	0.25982 (16)	0.5254 (3)	0.57198 (13)	0.0297 (4)*
C8B	0.1199 (7)	0.7299 (15)	0.5408 (6)	0.0250 (13)*
H7	0.121749	0.620964	0.571704	0.030*
C4B	0.0925 (8)	0.9890 (15)	0.4594 (6)	0.0157 (13)*
C5B	0.1393 (9)	0.9278 (15)	0.4895 (7)	0.0209 (14)*
C6B	0.1627 (8)	1.0447 (14)	0.4651 (7)	0.0174 (14)*
C2B	0.0839 (8)	1.2631 (15)	0.3823 (6)	0.0167 (13)*
N7B	0.1588 (6)	0.7634 (13)	0.5447 (5)	0.0274 (12)*
N9B	0.0778 (6)	0.8580 (12)	0.4909 (5)	0.0232 (11)*
N3B	0.0612 (5)	1.1581 (11)	0.4041 (4)	0.0198 (10)*
N1B	0.1300 (7)	1.2021 (13)	0.4097 (6)	0.0221 (12)*
H8	0.140178	1.268387	0.390526	0.027*
N2B	0.0565 (6)	1.4277 (11)	0.3267 (5)	0.0254 (12)*
H9	0.069002	1.489527	0.310215	0.031*
H10	0.026893	1.469028	0.308502	0.031*
O1B	0.2053 (7)	1.0164 (12)	0.4881 (6)	0.0345 (14)*
O3W	0.2235 (6)	0.2893 (16)	0.6346 (5)	0.0582 (16)*
H11	0.213 (3)	0.513 (6)	0.6125 (17)	0.070*
H12	0.1988 (15)	0.120 (11)	0.608 (2)	0.070*

Geometric parameters (Å, º)

K1—O2W	2.687 (8)	O1A—K2^v	2.639 (13)
K1—O2W^i	2.737 (8)	O2W—H5	0.958 (4)
K1—N3A	2.850 (16)	O2W—H6	0.958 (4)
K1—N3B^ii	2.888 (13)	K2—O1B	2.639 (15)
K1—N9B^ii	3.015 (17)	K2—O1B^v	2.685 (15)
K1—N9B^iii	3.021 (17)	K2—O1B^vi	2.686 (11)
K1—O2W^iv	3.060 (14)	K2—O3W	2.926 (10)
K1—N3A^i	3.128 (15)	K2—N7B	3.332 (18)
K1—K1^v	3.6849 (3)	K2—K2^v	3.6849 (2)
K1—K1^i	3.6849 (3)	K2—K2^i	3.6849 (3)
K1—H5	2.80 (6)	K2—H11	2.56 (9)
K1—H6	2.80 (6)	C8B—N7B	1.34 (2)
K1—H6^iv	2.128 (18)	C8B—N9B	1.36 (2)
C8A—N9A	1.280 (18)	C8B—H7	0.9300
C8A—N7A	1.350 (11)	C4B—C5B	1.35 (3)
C8A—H1	0.9300	C4B—N9B	1.380 (12)
C4A—C5A	1.38 (2)	C4B—N3B	1.385 (18)
C4A—N3A	1.39 (2)	C5B—N7B	1.395 (13)
C4A—N9A	1.396 (11)	C5B—C6B	1.454 (18)
C5A—N7A	1.35 (2)	C6B—O1B	1.24 (3)
C5A—C6A	1.447 (9)	C6B—N1B	1.37 (2)
C6A—N1A	1.28 (2)	C2B—N1B	1.34 (3)
C6A—O1A	1.301 (18)	C2B—N3B	1.358 (15)
C2A—N1A	1.327 (18)	C2B—N2B	1.374 (17)
C2A—N3A	1.337 (7)	N1B—H8	0.8600
C2A—N2A	1.43 (2)	N2B—H9	0.8600
N7A—H2	0.8600	N2B—H10	0.8600
N2A—H4	0.8600	O3W—H11	0.9584 (17)
N2A—H3	0.8600	O3W—H12	0.958 (4)
O1A—K2	2.593 (13)
O2W—K1—O2W^i	85.6 (3)	K1—N3A—K1^v	75.9 (4)
O2W—K1—N3A	70.3 (2)	C2A—N2A—H4	120.0
O2W^i—K1—N3A	115.6 (5)	C2A—N2A—H3	120.0
O2W—K1—N3B^ii	151.5 (3)	H4—N2A—H3	120.0
O2W^i—K1—N3B^ii	121.5 (2)	C6A—O1A—K2	145.2 (4)
N3A—K1—N3B^ii	101.5 (3)	C6A—O1A—K2^v	112.0 (6)
O2W—K1—N9B^ii	137.3 (3)	K2—O1A—K2^v	89.5 (6)
O2W^i—K1—N9B^ii	84.3 (3)	K1—O2W—K1^v	85.6 (3)
N3A—K1—N9B^ii	149.5 (3)	K1—O2W—K1^iv	96.8 (3)
N3B^ii—K1—N9B^ii	48.2 (2)	K1^v—O2W—K1^iv	116.5 (5)
O2W—K1—N9B^iii	85.0 (4)	K1—O2W—H5	87 (4)
O2W^i—K1—N9B^iii	137.6 (3)	K1^v—O2W—H5	134 (3)
N3A—K1—N9B^iii	99.7 (5)	K1^iv—O2W—H5	109 (3)
N3B^ii—K1—N9B^iii	69.2 (3)	K1—O2W—H6	87 (4)
N9B^ii—K1—N9B^iii	75.3 (5)	K1^v—O2W—H6	120 (3)
O2W—K1—O2W^iv	83.2 (3)	H5—O2W—H6	104.5 (6)
O2W^i—K1—O2W^iv	63.5 (5)	O1A—K2—O1B	164.7 (3)
N3A—K1—O2W^iv	153.3 (2)	O1A—K2—O1A^i	89.5 (6)
N3B^ii—K1—O2W^iv	100.5 (4)	O1B—K2—O1A^i	89.5 (5)
N9B^ii—K1—O2W^iv	55.3 (3)	O1A—K2—O1B^v	89.4 (5)
N9B^iii—K1—O2W^iv	74.4 (4)	O1B—K2—O1B^v	87.6 (6)
O2W—K1—N3A^i	119.0 (5)	O1A^i—K2—O1B^v	165.0 (3)
O2W^i—K1—N3A^i	65.5 (2)	O1A—K2—O1B^vi	83.7 (4)
N3A—K1—N3A^i	75.9 (4)	O1B—K2—O1B^vi	81.1 (5)
N3B^ii—K1—N3A^i	83.3 (4)	O1A^i—K2—O1B^vi	88.4 (4)
N9B^ii—K1—N3A^i	93.8 (5)	O1B^v—K2—O1B^vi	76.6 (6)
N9B^iii—K1—N3A^i	150.9 (3)	O1A—K2—O3W	81.9 (4)
O2W^iv—K1—N3A^i	121.7 (3)	O1B—K2—O3W	113.0 (5)
O2W—K1—K1^v	47.77 (17)	O1A^i—K2—O3W	106.1 (3)
O2W^i—K1—K1^v	133.36 (16)	O1B^v—K2—O3W	88.6 (3)
N3A—K1—K1^v	55.4 (2)	O1B^vi—K2—O3W	159.42 (17)
N3B^ii—K1—K1^v	104.67 (10)	O1A—K2—N7B	133.1 (3)
N9B^ii—K1—K1^v	127.6 (3)	O1B—K2—N7B	61.4 (4)
N9B^iii—K1—K1^v	52.3 (3)	O1A^i—K2—N7B	107.7 (4)
O2W^iv—K1—K1^v	104.18 (10)	O1B^v—K2—N7B	83.7 (5)
N3A^i—K1—K1^v	131.4 (2)	O1B^vi—K2—N7B	138.2 (5)
O2W—K1—K1^i	132.24 (17)	O3W—K2—N7B	51.7 (4)
O2W^i—K1—K1^i	46.64 (16)	O1A—K2—K2^v	45.7 (3)
N3A—K1—K1^i	124.6 (2)	O1B—K2—K2^v	133.3 (3)
N3B^ii—K1—K1^i	75.32 (10)	O1A^i—K2—K2^v	135.3 (3)
N9B^ii—K1—K1^i	52.4 (3)	O1B^v—K2—K2^v	45.7 (3)
N9B^iii—K1—K1^i	127.7 (3)	O1B^vi—K2—K2^v	86.71 (10)
O2W^iv—K1—K1^i	75.82 (10)	O3W—K2—K2^v	72.71 (12)
N3A^i—K1—K1^i	48.6 (2)	N7B—K2—K2^v	105.26 (12)
K1^v—K1—K1^i	180.0	O1A—K2—K2^i	134.3 (3)
O2W—K1—H5	20.0 (4)	O1B—K2—K2^i	46.7 (3)
O2W^i—K1—H5	71.9 (9)	O1A^i—K2—K2^i	44.7 (3)
N3A—K1—H5	66.0 (11)	O1B^v—K2—K2^i	134.3 (3)
N3B^ii—K1—H5	165.8 (10)	O1B^vi—K2—K2^i	93.28 (10)
N9B^ii—K1—H5	144.5 (10)	O3W—K2—K2^i	107.30 (12)
N9B^iii—K1—H5	104.9 (6)	N7B—K2—K2^i	74.74 (12)
O2W^iv—K1—H5	90.0 (11)	K2^v—K2—K2^i	180.0
N3A^i—K1—H5	99.5 (7)	O1A—K2—H11	99.9 (7)
K1^v—K1—H5	63.0 (7)	O1B—K2—H11	95.3 (8)
K1^i—K1—H5	117.0 (7)	O1A^i—K2—H11	101.2 (10)
O2W—K1—H6	20.0 (4)	O1B^v—K2—H11	93.7 (10)
O2W^i—K1—H6	75.8 (10)	O1B^vi—K2—H11	169.8 (12)
N3A—K1—H6	90.3 (5)	O3W—K2—H11	18.6 (5)
N3B^ii—K1—H6	149.9 (11)	N7B—K2—H11	35.1 (9)
N9B^ii—K1—H6	118.0 (6)	K2^v—K2—H11	88.9 (5)
N9B^iii—K1—H6	81.7 (11)	K2^i—K2—H11	91.1 (5)
O2W^iv—K1—H6	63.2 (5)	N7B—C8B—N9B	118.8 (7)
N3A^i—K1—H6	126.6 (11)	N7B—C8B—H7	120.6
K1^v—K1—H6	59.8 (8)	N9B—C8B—H7	120.6
K1^i—K1—H6	120.2 (8)	C5B—C4B—N9B	111.4 (12)
H5—K1—H6	31.4 (5)	C5B—C4B—N3B	127.0 (10)
O2W—K1—H6^iv	78.6 (17)	N9B—C4B—N3B	121.6 (18)
O2W^i—K1—H6^iv	65.4 (14)	C4B—C5B—N7B	109.6 (12)
N3A—K1—H6^iv	148.5 (16)	C4B—C5B—C6B	121.1 (13)
N3B^ii—K1—H6^iv	103.5 (19)	N7B—C5B—C6B	129 (2)
N9B^ii—K1—H6^iv	59.5 (18)	O1B—C6B—N1B	122.1 (10)
N9B^iii—K1—H6^iv	72.2 (15)	O1B—C6B—C5B	128.3 (15)
O2W^iv—K1—H6^iv	5.0 (14)	N1B—C6B—C5B	110 (2)
N3A^i—K1—H6^iv	125.7 (13)	N1B—C2B—N3B	124.7 (11)
K1^v—K1—H6^iv	99.5 (13)	N1B—C2B—N2B	118.7 (10)
K1^i—K1—H6^iv	80.5 (13)	N3B—C2B—N2B	116.5 (18)
H5—K1—H6^iv	86 (2)	C8B—N7B—C5B	100.5 (16)
H6—K1—H6^iv	59 (2)	C8B—N7B—K2	158.3 (5)
N9A—C8A—N7A	113.3 (12)	C5B—N7B—K2	94.9 (11)
N9A—C8A—H1	123.3	C8B—N9B—C4B	99.7 (15)
N7A—C8A—H1	123.3	C8B—N9B—K1^vii	155.5 (4)
C5A—C4A—N3A	126.2 (8)	C4B—N9B—K1^vii	90.2 (9)
C5A—C4A—N9A	107.6 (14)	C8B—N9B—K1^viii	119.0 (6)
N3A—C4A—N9A	126.1 (12)	C4B—N9B—K1^viii	115.5 (9)
N7A—C5A—C4A	106.8 (8)	K1^vii—N9B—K1^viii	75.3 (5)
N7A—C5A—C6A	135.8 (14)	C2B—N3B—C4B	110.6 (15)
C4A—C5A—C6A	117.3 (15)	C2B—N3B—K1^vii	145.8 (7)
N1A—C6A—O1A	121.9 (7)	C4B—N3B—K1^vii	95.5 (7)
N1A—C6A—C5A	116.7 (12)	C2B—N1B—C6B	126.8 (11)
O1A—C6A—C5A	121.4 (14)	C2B—N1B—H8	116.6
N1A—C2A—N3A	132.5 (14)	C6B—N1B—H8	116.6
N1A—C2A—N2A	114.9 (7)	C2B—N2B—H9	120.0
N3A—C2A—N2A	112.3 (13)	C2B—N2B—H10	120.0
C8A—N9A—C4A	105.6 (10)	H9—N2B—H10	120.0
C8A—N7A—C5A	106.4 (14)	C6B—O1B—K2	120.8 (6)
C8A—N7A—H2	126.8	C6B—O1B—K2^i	112.8 (6)
C5A—N7A—H2	126.8	K2—O1B—K2^i	87.6 (6)
C6A—N1A—C2A	120.0 (8)	C6B—O1B—K2^vi	125.9 (9)
C2A—N3A—C4A	106.9 (13)	K2—O1B—K2^vi	98.9 (5)
C2A—N3A—K1	124.5 (9)	K2^i—O1B—K2^vi	103.4 (6)
C4A—N3A—K1	102.3 (6)	K2—O3W—H11	59 (6)
C2A—N3A—K1^v	117.1 (8)	K2—O3W—H12	105 (5)
C4A—N3A—K1^v	127.3 (4)	H11—O3W—H12	104.5 (6)
N3A—C4A—C5A—N7A	−178.4 (10)	C4B—C5B—C6B—O1B	177.8 (9)
N9A—C4A—C5A—N7A	1.5 (9)	N7B—C5B—C6B—O1B	1.5 (14)
N3A—C4A—C5A—C6A	−1.1 (13)	C4B—C5B—C6B—N1B	−2.1 (11)
N9A—C4A—C5A—C6A	178.8 (8)	N7B—C5B—C6B—N1B	−178.5 (7)
N7A—C5A—C6A—N1A	−178.5 (12)	N9B—C8B—N7B—C5B	−1.4 (8)
C4A—C5A—C6A—N1A	5.2 (13)	N9B—C8B—N7B—K2	−135.7 (17)
N7A—C5A—C6A—O1A	−1.0 (17)	C4B—C5B—N7B—C8B	2.3 (9)
C4A—C5A—C6A—O1A	−177.3 (8)	C6B—C5B—N7B—C8B	179.0 (7)
N7A—C8A—N9A—C4A	4.5 (11)	C4B—C5B—N7B—K2	166.8 (6)
C5A—C4A—N9A—C8A	−3.6 (10)	C6B—C5B—N7B—K2	−16.4 (8)
N3A—C4A—N9A—C8A	176.3 (9)	N7B—C8B—N9B—C4B	0.0 (7)
N9A—C8A—N7A—C5A	−3.6 (11)	N7B—C8B—N9B—K1^vii	−112.6 (16)
C4A—C5A—N7A—C8A	1.1 (10)	N7B—C8B—N9B—K1^viii	126.4 (7)
C6A—C5A—N7A—C8A	−175.5 (11)	C5B—C4B—N9B—C8B	1.5 (8)
O1A—C6A—N1A—C2A	177.6 (8)	N3B—C4B—N9B—C8B	−178.7 (6)
C5A—C6A—N1A—C2A	−4.9 (13)	C5B—C4B—N9B—K1^vii	159.0 (7)
N3A—C2A—N1A—C6A	0.3 (15)	N3B—C4B—N9B—K1^vii	−21.2 (7)
N2A—C2A—N1A—C6A	−172.9 (9)	C5B—C4B—N9B—K1^viii	−127.2 (10)
N1A—C2A—N3A—C4A	3.6 (13)	N3B—C4B—N9B—K1^viii	52.6 (8)
N2A—C2A—N3A—C4A	177.0 (7)	N1B—C2B—N3B—C4B	1.8 (11)
N1A—C2A—N3A—K1	−115.0 (14)	N2B—C2B—N3B—C4B	178.6 (5)
N2A—C2A—N3A—K1	58.4 (8)	N1B—C2B—N3B—K1^vii	139.4 (12)
N1A—C2A—N3A—K1^v	153.9 (8)	N2B—C2B—N3B—K1^vii	−43.8 (18)
N2A—C2A—N3A—K1^v	−32.8 (11)	C5B—C4B—N3B—C2B	−0.3 (11)
C5A—C4A—N3A—C2A	−2.9 (12)	N9B—C4B—N3B—C2B	179.9 (6)
N9A—C4A—N3A—C2A	177.3 (8)	C5B—C4B—N3B—K1^vii	−158.0 (8)
C5A—C4A—N3A—K1	129.3 (9)	N9B—C4B—N3B—K1^vii	22.3 (7)
N9A—C4A—N3A—K1	−50.5 (9)	N3B—C2B—N1B—C6B	−3.9 (15)
C5A—C4A—N3A—K1^v	−149.1 (6)	N2B—C2B—N1B—C6B	179.4 (6)
N9A—C4A—N3A—K1^v	31.1 (14)	O1B—C6B—N1B—C2B	−176.2 (9)
N1A—C6A—O1A—K2	−143.0 (10)	C5B—C6B—N1B—C2B	3.7 (12)
C5A—C6A—O1A—K2	39.7 (19)	N1B—C6B—O1B—K2	−157.9 (4)
N1A—C6A—O1A—K2^v	92.7 (12)	C5B—C6B—O1B—K2	22.2 (13)
C5A—C6A—O1A—K2^v	−84.7 (7)	K2^i—C6B—O1B—K2	101.4 (7)
N9B—C4B—C5B—N7B	−2.5 (10)	N1B—C6B—O1B—K2^i	100.7 (9)
N3B—C4B—C5B—N7B	177.7 (5)	C5B—C6B—O1B—K2^i	−79.2 (8)
N9B—C4B—C5B—C6B	−179.6 (6)	N1B—C6B—O1B—K2^vi	−27.1 (11)
N3B—C4B—C5B—C6B	0.7 (14)	C5B—C6B—O1B—K2^vi	153.0 (6)

Symmetry codes: (i) x, y+1, z; (ii) x+1/2, −y+3/2, z+1/2; (iii) x+1/2, −y+1/2, z+1/2; (iv) −x+1, −y, −z+2; (v) x, y−1, z; (vi) −x+1/2, −y+3/2, −z+1; (vii) x−1/2, −y+3/2, z−1/2; (viii) 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	0.96 (1)	2.05 (4)	2.83 (2)	138 (4)
N7A—H2···O3W	0.86	1.95	2.81 (3)	173
O3W—H11···N7B	0.96 (1)	1.92 (5)	2.751 (19)	143 (6)
N2A—H3···N3B^iii	0.86	2.14	2.98 (3)	165
N1B—H8···O1A^vi	0.86	2.11	2.958 (15)	169
O3W—H12···N7B^v	0.96 (1)	1.94 (3)	2.877 (19)	164 (7)

Symmetry codes: (iii) 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 (2.1GPa_SR)

Crystal data

C10H12K2N10O4	F(000) = 1696
Mr = 414.50	Dx = 1.926 Mg m^−3
Monoclinic, C2/c	Synchrotron radiation, λ = 0.29160 Å
a = 35.81 (7) Å	Cell parameters from 962 reflections
b = 3.6016 (2) Å	θ = 2.3–10.5°
c = 28.27 (4) Å	µ = 0.08 mm^−1
β = 128.3 (3)°	T = 293 K
V = 2859 (11) Å^3	Needle, colourless
Z = 8	0.08 × 0.02 × 0.02 mm

Data collection

PETRAIII beamline P02.2 diffractometer	948 independent reflections
Radiation source: synchrotron	730 reflections with I > 2σ(I)
Synchrotron monochromator	Rint = 0.027
Detector resolution: 5 pixels mm^-1	θmax = 10.5°, θmin = 2.3°
ω scans	h = −31→34
Absorption correction: multi-scan CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −4→4
Tmin = 0.580, Tmax = 1.000	l = −35→35
2209 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)] = 0.058	Hydrogen site location: mixed
wR(F^2) = 0.159	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ^2(Fo^2) + (0.1195P)^2] where P = (Fo^2 + 2Fc^2)/3
948 reflections	(Δ/σ)max = 0.001
117 parameters	Δρmax = 0.34 e Å^−3
7 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
K1	0.49299 (16)	0.1438 (3)	0.92112 (12)	0.0279 (4)*
C8A	0.3285 (6)	0.025 (2)	0.7987 (5)	0.0429 (17)*
H1	0.311367	0.104755	0.811558	0.051*
C4A	0.3843 (7)	−0.1694 (14)	0.7989 (5)	0.0242 (12)*
C5A	0.3477 (7)	−0.0613 (14)	0.7409 (6)	0.0277 (13)*
C6A	0.3548 (7)	−0.0789 (13)	0.6960 (5)	0.0198 (11)*
C2A	0.4281 (6)	−0.3178 (13)	0.7717 (5)	0.0202 (11)*
N9A	0.3695 (6)	−0.1238 (15)	0.8337 (5)	0.0367 (14)*
N7A	0.3122 (7)	0.0572 (14)	0.7412 (5)	0.0370 (13)*
H2	0.284728	0.137038	0.710895	0.044*
N1A	0.3950 (6)	−0.2226 (12)	0.7138 (4)	0.0217 (11)*
N3A	0.4262 (6)	−0.3036 (12)	0.8174 (5)	0.0226 (11)*
N2A	0.4715 (6)	−0.4330 (12)	0.7862 (5)	0.0249 (11)*
H3	0.495019	−0.489527	0.822763	0.030*
H4	0.474691	−0.446955	0.758420	0.030*
O1A	0.3228 (5)	0.0344 (10)	0.6409 (4)	0.0288 (10)*
O2W	0.4522 (5)	−0.3446 (11)	0.9469 (4)	0.0326 (11)*
H5	0.4233 (10)	−0.205 (13)	0.9212 (19)	0.039*
H6	0.468 (2)	−0.234 (12)	0.9859 (9)	0.039*
K2	0.25911 (15)	0.5254 (3)	0.57222 (12)	0.0306 (4)*
C8B	0.1204 (7)	0.7281 (14)	0.5413 (5)	0.0236 (12)*
H7	0.122417	0.619357	0.572674	0.028*
C4B	0.0917 (8)	0.9852 (15)	0.4583 (6)	0.0184 (13)*
C5B	0.1391 (8)	0.9273 (15)	0.4890 (6)	0.0217 (14)*
C6B	0.1621 (8)	1.0448 (14)	0.4641 (6)	0.0189 (14)*
C2B	0.0830 (8)	1.2614 (14)	0.3807 (6)	0.0177 (12)*
N7B	0.1592 (6)	0.7652 (13)	0.5449 (5)	0.0288 (11)*
N9B	0.0774 (6)	0.8540 (12)	0.4903 (5)	0.0230 (11)*
N3B	0.0605 (5)	1.1551 (11)	0.4030 (4)	0.0210 (10)*
N1B	0.1298 (7)	1.2002 (13)	0.4081 (5)	0.0224 (11)*
H8	0.140121	1.264432	0.388711	0.027*
N2B	0.0560 (6)	1.4268 (11)	0.3252 (4)	0.0264 (11)*
H9	0.026029	1.459552	0.305988	0.032*
H10	0.069096	1.498245	0.309468	0.032*
O1B	0.2036 (7)	1.0168 (12)	0.4857 (5)	0.0319 (13)*
O3W	0.2230 (6)	0.2853 (15)	0.6346 (5)	0.0540 (15)*
H11	0.2071 (18)	0.519 (6)	0.619 (3)	0.065*
H12	0.2001 (16)	0.106 (9)	0.606 (2)	0.065*

Geometric parameters (Å, º)

K1—O2W	2.660 (8)	O1A—K2^v	2.615 (12)
K1—O2W^i	2.716 (8)	O2W—H5	0.958 (3)
K1—N3B^ii	2.858 (12)	O2W—H6	0.958 (3)
K1—N3A	2.866 (14)	K2—O1B	2.653 (13)
K1—N9B^iii	2.972 (16)	K2—O1B^vi	2.682 (10)
K1—N9B^ii	2.982 (16)	K2—O1B^v	2.694 (14)
K1—O2W^iv	3.034 (12)	K2—O3W	2.891 (10)
K1—N3A^i	3.094 (14)	K2—N7B	3.274 (18)
K1—K1^i	3.6016 (2)	K2—K2^i	3.6016 (2)
K1—K1^v	3.6016 (2)	K2—K2^v	3.6016 (2)
K1—H5	2.80 (6)	K2—H11	2.87 (9)
K1—H6	2.83 (6)	C8B—N7B	1.33 (2)
K1—H6^iv	2.101 (15)	C8B—N9B	1.38 (2)
C8A—N9A	1.274 (17)	C8B—H7	0.9300
C8A—N7A	1.348 (10)	C4B—C5B	1.36 (3)
C8A—H1	0.9300	C4B—N9B	1.373 (12)
C4A—N3A	1.33 (2)	C4B—N3B	1.378 (18)
C4A—C5A	1.38 (2)	C5B—N7B	1.396 (13)
C4A—N9A	1.385 (11)	C5B—C6B	1.440 (18)
C5A—N7A	1.35 (2)	C6B—O1B	1.21 (3)
C5A—C6A	1.442 (9)	C6B—N1B	1.37 (2)
C6A—O1A	1.300 (17)	C2B—N3B	1.351 (15)
C6A—N1A	1.30 (2)	C2B—N1B	1.36 (3)
C2A—N3A	1.338 (6)	C2B—N2B	1.367 (16)
C2A—N1A	1.339 (17)	N1B—H8	0.8600
C2A—N2A	1.40 (2)	N2B—H9	0.8600
N7A—H2	0.8600	N2B—H10	0.8600
N2A—H3	0.8600	O3W—H11	0.9584 (15)
N2A—H4	0.8600	O3W—H12	0.958 (3)
O1A—K2	2.570 (12)
O2W—K1—O2W^i	84.1 (3)	K1—N3A—K1^v	74.2 (4)
O2W—K1—N3B^ii	152.3 (3)	C2A—N2A—H3	120.0
O2W^i—K1—N3B^ii	122.1 (2)	C2A—N2A—H4	120.0
O2W—K1—N3A	69.9 (2)	H3—N2A—H4	120.0
O2W^i—K1—N3A	114.2 (4)	C6A—O1A—K2	146.1 (4)
N3B^ii—K1—N3A	102.8 (3)	C6A—O1A—K2^v	112.6 (5)
O2W—K1—N9B^iii	85.8 (3)	K2—O1A—K2^v	88.0 (5)
O2W^i—K1—N9B^iii	136.8 (3)	K1—O2W—K1^v	84.1 (3)
N3B^ii—K1—N9B^iii	69.1 (3)	K1—O2W—K1^iv	97.7 (3)
N3A—K1—N9B^iii	101.3 (4)	K1^v—O2W—K1^iv	116.5 (4)
O2W—K1—N9B^ii	136.6 (3)	K1—O2W—H5	88 (4)
O2W^i—K1—N9B^ii	84.6 (3)	K1^v—O2W—H5	131 (3)
N3B^ii—K1—N9B^ii	48.6 (2)	K1^iv—O2W—H5	112 (3)
N3A—K1—N9B^ii	151.1 (2)	K1—O2W—H6	90 (4)
N9B^iii—K1—N9B^ii	74.4 (5)	K1^v—O2W—H6	124 (3)
O2W—K1—O2W^iv	82.3 (3)	H5—O2W—H6	104.4 (6)
O2W^i—K1—O2W^iv	63.5 (5)	O1A—K2—O1A^i	88.0 (5)
N3B^ii—K1—O2W^iv	100.7 (4)	O1A—K2—O1B	164.1 (3)
N3A—K1—O2W^iv	152.1 (2)	O1A^i—K2—O1B	91.5 (4)
N9B^iii—K1—O2W^iv	73.6 (4)	O1A—K2—O1B^vi	82.9 (3)
N9B^ii—K1—O2W^iv	55.2 (3)	O1A^i—K2—O1B^vi	87.5 (4)
O2W—K1—N3A^i	116.8 (4)	O1B—K2—O1B^vi	81.2 (5)
O2W^i—K1—N3A^i	65.8 (2)	O1A—K2—O1B^v	91.6 (4)
N3B^ii—K1—N3A^i	84.9 (4)	O1A^i—K2—O1B^v	164.4 (3)
N3A—K1—N3A^i	74.2 (4)	O1B—K2—O1B^v	84.7 (5)
N9B^iii—K1—N3A^i	152.2 (3)	O1B^vi—K2—O1B^v	76.9 (5)
N9B^ii—K1—N3A^i	96.0 (4)	O1A—K2—O3W	81.8 (3)
O2W^iv—K1—N3A^i	122.8 (2)	O1A^i—K2—O3W	105.7 (3)
O2W—K1—K1^i	131.40 (17)	O1B—K2—O3W	113.5 (4)
O2W^i—K1—K1^i	47.27 (16)	O1B^vi—K2—O3W	159.30 (17)
N3B^ii—K1—K1^i	75.32 (10)	O1B^v—K2—O3W	89.6 (3)
N3A—K1—K1^i	124.2 (2)	O1A—K2—N7B	133.5 (3)
N9B^iii—K1—K1^i	127.1 (2)	O1A^i—K2—N7B	108.2 (3)
N9B^ii—K1—K1^i	52.7 (2)	O1B—K2—N7B	61.5 (4)
O2W^iv—K1—K1^i	76.21 (10)	O1B^vi—K2—N7B	139.1 (4)
N3A^i—K1—K1^i	50.0 (2)	O1B^v—K2—N7B	83.3 (5)
O2W—K1—K1^v	48.60 (17)	O3W—K2—N7B	52.1 (3)
O2W^i—K1—K1^v	132.72 (16)	O1A—K2—K2^i	133.5 (3)
N3B^ii—K1—K1^v	104.68 (10)	O1A^i—K2—K2^i	45.5 (3)
N3A—K1—K1^v	55.8 (2)	O1B—K2—K2^i	48.1 (3)
N9B^iii—K1—K1^v	52.9 (2)	O1B^vi—K2—K2^i	93.25 (10)
N9B^ii—K1—K1^v	127.3 (2)	O1B^v—K2—K2^i	132.8 (3)
O2W^iv—K1—K1^v	103.79 (10)	O3W—K2—K2^i	107.40 (12)
N3A^i—K1—K1^v	130.0 (2)	N7B—K2—K2^i	74.71 (12)
K1^i—K1—K1^v	180.0	O1A—K2—K2^v	46.5 (3)
O2W—K1—H5	20.0 (4)	O1A^i—K2—K2^v	134.5 (3)
O2W^i—K1—H5	71.1 (9)	O1B—K2—K2^v	131.9 (3)
N3B^ii—K1—H5	165.7 (10)	O1B^vi—K2—K2^v	86.75 (10)
N3A—K1—H5	64.4 (11)	O1B^v—K2—K2^v	47.2 (3)
N9B^iii—K1—H5	105.7 (6)	O3W—K2—K2^v	72.60 (12)
N9B^ii—K1—H5	144.5 (10)	N7B—K2—K2^v	105.30 (12)
O2W^iv—K1—H5	90.2 (10)	K2^i—K2—K2^v	180.0
N3A^i—K1—H5	97.1 (7)	O1A—K2—H11	100.0 (5)
K1^i—K1—H5	116.7 (7)	O1A^i—K2—H11	100.4 (9)
K1^v—K1—H5	63.3 (7)	O1B—K2—H11	95.7 (6)
O2W—K1—H6	19.8 (5)	O1B^vi—K2—H11	171.6 (10)
O2W^i—K1—H6	73.5 (9)	O1B^v—K2—H11	95.1 (10)
N3B^ii—K1—H6	151.3 (11)	O3W—K2—H11	19.1 (3)
N3A—K1—H6	89.6 (6)	N7B—K2—H11	35.4 (7)
N9B^iii—K1—H6	83.2 (11)	K2^i—K2—H11	90.4 (5)
N9B^ii—K1—H6	117.6 (6)	K2^v—K2—H11	89.6 (5)
O2W^iv—K1—H6	62.7 (6)	N7B—C8B—N9B	118.8 (6)
N3A^i—K1—H6	123.6 (11)	N7B—C8B—H7	120.6
K1^i—K1—H6	118.8 (7)	N9B—C8B—H7	120.6
K1^v—K1—H6	61.2 (7)	C5B—C4B—N9B	110.9 (12)
H5—K1—H6	31.2 (5)	C5B—C4B—N3B	127.1 (10)
O2W—K1—H6^iv	78.9 (18)	N9B—C4B—N3B	121.9 (19)
O2W^i—K1—H6^iv	66.9 (14)	C4B—C5B—N7B	110.3 (12)
N3B^ii—K1—H6^iv	102 (2)	C4B—C5B—C6B	120.7 (13)
N3A—K1—H6^iv	148.3 (17)	N7B—C5B—C6B	129 (2)
N9B^iii—K1—H6^iv	70.0 (14)	O1B—C6B—N1B	120.5 (10)
N9B^ii—K1—H6^iv	58.1 (19)	O1B—C6B—C5B	128.7 (15)
O2W^iv—K1—H6^iv	4.9 (13)	N1B—C6B—C5B	111 (2)
N3A^i—K1—H6^iv	127.4 (12)	N3B—C2B—N1B	124.7 (11)
K1^i—K1—H6^iv	81.1 (13)	N3B—C2B—N2B	117.3 (18)
K1^v—K1—H6^iv	98.9 (13)	N1B—C2B—N2B	117.9 (10)
H5—K1—H6^iv	88 (3)	C8B—N7B—C5B	100.1 (15)
H6—K1—H6^iv	60 (2)	C8B—N7B—K2	157.7 (5)
N9A—C8A—N7A	113.5 (11)	C5B—N7B—K2	95.5 (11)
N9A—C8A—H1	123.3	C4B—N9B—C8B	99.7 (15)
N7A—C8A—H1	123.3	C4B—N9B—K1^vii	114.6 (9)
N3A—C4A—C5A	125.3 (8)	C8B—N9B—K1^vii	120.7 (5)
N3A—C4A—N9A	126.5 (12)	C4B—N9B—K1^viii	90.0 (10)
C5A—C4A—N9A	108.2 (14)	C8B—N9B—K1^viii	154.9 (3)
N7A—C5A—C4A	106.6 (8)	K1^vii—N9B—K1^viii	74.4 (5)
N7A—C5A—C6A	134.6 (14)	C2B—N3B—C4B	111.0 (15)
C4A—C5A—C6A	118.7 (15)	C2B—N3B—K1^viii	145.9 (7)
O1A—C6A—N1A	121.9 (7)	C4B—N3B—K1^viii	95.2 (7)
O1A—C6A—C5A	122.4 (15)	C2B—N1B—C6B	125.6 (11)
N1A—C6A—C5A	115.6 (12)	C2B—N1B—H8	117.2
N3A—C2A—N1A	129.3 (14)	C6B—N1B—H8	117.2
N3A—C2A—N2A	116.2 (13)	C2B—N2B—H9	120.0
N1A—C2A—N2A	114.4 (7)	C2B—N2B—H10	120.0
C8A—N9A—C4A	105.3 (10)	H9—N2B—H10	120.0
C5A—N7A—C8A	106.2 (14)	C6B—O1B—K2	120.3 (5)
C5A—N7A—H2	126.9	C6B—O1B—K2^vi	128.1 (9)
C8A—N7A—H2	126.9	K2—O1B—K2^vi	98.8 (5)
C6A—N1A—C2A	120.2 (7)	C6B—O1B—K2^i	112.6 (6)
C4A—N3A—C2A	110.7 (12)	K2—O1B—K2^i	84.7 (5)
C4A—N3A—K1	102.7 (6)	K2^vi—O1B—K2^i	103.1 (5)
C2A—N3A—K1	119.9 (9)	K2—O3W—H11	79 (5)
C4A—N3A—K1^v	128.7 (4)	K2—O3W—H12	99 (5)
C2A—N3A—K1^v	114.7 (8)	H11—O3W—H12	104.5 (6)
N3A—C4A—C5A—N7A	−179.8 (9)	C4B—C5B—C6B—O1B	179.3 (9)
N9A—C4A—C5A—N7A	1.8 (9)	N7B—C5B—C6B—O1B	2.6 (14)
N3A—C4A—C5A—C6A	−2.4 (13)	C4B—C5B—C6B—N1B	−1.8 (10)
N9A—C4A—C5A—C6A	179.2 (7)	N7B—C5B—C6B—N1B	−178.5 (6)
N7A—C5A—C6A—O1A	−0.2 (17)	N9B—C8B—N7B—C5B	−1.5 (7)
C4A—C5A—C6A—O1A	−176.7 (8)	N9B—C8B—N7B—K2	−135.3 (16)
N7A—C5A—C6A—N1A	−178.8 (11)	C4B—C5B—N7B—C8B	2.2 (8)
C4A—C5A—C6A—N1A	4.6 (12)	C6B—C5B—N7B—C8B	179.2 (7)
N7A—C8A—N9A—C4A	5.3 (11)	C4B—C5B—N7B—K2	166.2 (6)
N3A—C4A—N9A—C8A	177.4 (10)	C6B—C5B—N7B—K2	−16.8 (7)
C5A—C4A—N9A—C8A	−4.2 (10)	C5B—C4B—N9B—C8B	1.4 (8)
C4A—C5A—N7A—C8A	1.3 (9)	N3B—C4B—N9B—C8B	−177.8 (5)
C6A—C5A—N7A—C8A	−175.6 (10)	C5B—C4B—N9B—K1^vii	−129.1 (9)
N9A—C8A—N7A—C5A	−4.3 (11)	N3B—C4B—N9B—K1^vii	51.8 (7)
O1A—C6A—N1A—C2A	176.4 (8)	C5B—C4B—N9B—K1^viii	158.1 (6)
C5A—C6A—N1A—C2A	−4.9 (13)	N3B—C4B—N9B—K1^viii	−21.0 (6)
N3A—C2A—N1A—C6A	3.3 (14)	N7B—C8B—N9B—C4B	0.1 (7)
N2A—C2A—N1A—C6A	−173.6 (8)	N7B—C8B—N9B—K1^vii	126.6 (6)
C5A—C4A—N3A—C2A	0.4 (13)	N7B—C8B—N9B—K1^viii	−111.3 (15)
N9A—C4A—N3A—C2A	178.5 (8)	N1B—C2B—N3B—C4B	1.7 (11)
C5A—C4A—N3A—K1	129.5 (9)	N2B—C2B—N3B—C4B	178.5 (5)
N9A—C4A—N3A—K1	−52.4 (9)	N1B—C2B—N3B—K1^viii	139.2 (12)
C5A—C4A—N3A—K1^v	−150.6 (6)	N2B—C2B—N3B—K1^viii	−44.0 (18)
N9A—C4A—N3A—K1^v	27.5 (14)	C5B—C4B—N3B—C2B	0.7 (10)
N1A—C2A—N3A—C4A	−0.7 (12)	N9B—C4B—N3B—C2B	179.7 (6)
N2A—C2A—N3A—C4A	176.2 (8)	C5B—C4B—N3B—K1^viii	−156.9 (7)
N1A—C2A—N3A—K1	−119.9 (12)	N9B—C4B—N3B—K1^viii	22.1 (7)
N2A—C2A—N3A—K1	57.0 (8)	N3B—C2B—N1B—C6B	−4.6 (14)
N1A—C2A—N3A—K1^v	154.7 (7)	N2B—C2B—N1B—C6B	178.6 (5)
N2A—C2A—N3A—K1^v	−28.5 (10)	O1B—C6B—N1B—C2B	−176.8 (8)
N1A—C6A—O1A—K2	−142.9 (10)	C5B—C6B—N1B—C2B	4.2 (11)
C5A—C6A—O1A—K2	39 (2)	N1B—C6B—O1B—K2	−158.6 (4)
N1A—C6A—O1A—K2^v	93.8 (11)	C5B—C6B—O1B—K2	20.2 (13)
C5A—C6A—O1A—K2^v	−84.8 (7)	N1B—C6B—O1B—K2^vi	−25.6 (11)
N9B—C4B—C5B—N7B	−2.4 (9)	C5B—C6B—O1B—K2^vi	153.2 (6)
N3B—C4B—C5B—N7B	176.7 (5)	N1B—C6B—O1B—K2^i	104.1 (8)
N9B—C4B—C5B—C6B	−179.6 (5)	C5B—C6B—O1B—K2^i	−77.1 (8)
N3B—C4B—C5B—C6B	−0.6 (13)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N9A	0.96 (1)	2.00 (4)	2.81 (2)	141 (4)
N7A—H2···O3W	0.86	1.98	2.83 (3)	173
O3W—H11···N7B	0.96 (1)	1.91 (4)	2.729 (18)	142 (5)
N2A—H3···N3B^iii	0.86	2.10	2.94 (2)	166
N1B—H8···O1A^vi	0.86	2.09	2.935 (14)	168
O3W—H12···N7B^v	0.96 (1)	1.87 (2)	2.824 (18)	172 (7)

Symmetry codes: (iii) 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 (2.9GPa_SR)

Crystal data

C10H12K2N10O4	F(000) = 1696
Mr = 414.50	Dx = 1.984 Mg m^−3
Monoclinic, C2/c	Synchrotron radiation, λ = 0.29160 Å
a = 35.61 (7) Å	Cell parameters from 892 reflections
b = 3.5185 (2) Å	θ = 2.4–10.5°
c = 28.11 (4) Å	µ = 0.09 mm^−1
β = 128.0 (3)°	T = 293 K
V = 2776 (10) Å^3	Needle, colourless
Z = 8	0.08 × 0.02 × 0.02 mm

Data collection

PETRAIII beamline P02.2 diffractometer	944 independent reflections
Radiation source: synchrotron	843 reflections with I > 2σ(I)
Synchrotron monochromator	Rint = 0.033
Detector resolution: 5 pixels mm^-1	θmax = 10.5°, θmin = 2.4°
ω scans	h = −29→34
Absorption correction: multi-scan CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −4→4
Tmin = 0.450, Tmax = 1.000	l = −35→35
2231 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)] = 0.076	Hydrogen site location: mixed
wR(F^2) = 0.214	H atoms treated by a mixture of independent and constrained refinement
S = 1.07	w = 1/[σ^2(Fo^2) + (0.1413P)^2 + 11.4951P] where P = (Fo^2 + 2Fc^2)/3
944 reflections	(Δ/σ)max < 0.001
117 parameters	Δρmax = 0.42 e Å^−3
7 restraints	Δρmin = −0.44 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	0.49336 (18)	0.1444 (4)	0.92123 (14)	0.0281 (5)*
C8A	0.3271 (7)	0.023 (2)	0.7991 (6)	0.045 (2)*
H1	0.309346	0.098232	0.811627	0.054*
C4A	0.3832 (9)	−0.1746 (16)	0.7994 (7)	0.0253 (15)*
C5A	0.3461 (9)	−0.0654 (18)	0.7409 (7)	0.0284 (15)*
C6A	0.3538 (8)	−0.0830 (15)	0.6962 (6)	0.0190 (12)*
C2A	0.4289 (8)	−0.3252 (14)	0.7732 (6)	0.0197 (13)*
N9A	0.3691 (8)	−0.1256 (18)	0.8350 (6)	0.0390 (17)*
N7A	0.3116 (8)	0.0569 (17)	0.7423 (7)	0.0389 (16)*
H2	0.284263	0.142591	0.712176	0.047*
N1A	0.3944 (7)	−0.2278 (13)	0.7143 (5)	0.0221 (12)*
N3A	0.4246 (7)	−0.3082 (13)	0.8175 (5)	0.0237 (13)*
N2A	0.4721 (7)	−0.4377 (14)	0.7869 (5)	0.0243 (12)*
H3	0.495699	−0.495565	0.823408	0.029*
H4	0.475082	−0.449394	0.758848	0.029*
O1A	0.3227 (6)	0.0323 (12)	0.6420 (5)	0.0294 (12)*
O2W	0.4526 (5)	−0.3436 (13)	0.9474 (4)	0.0314 (12)*
H5	0.4228 (9)	−0.211 (14)	0.924 (2)	0.038*
H6	0.4600 (16)	−0.381 (19)	0.9861 (10)	0.038*
K2	0.25831 (19)	0.5257 (4)	0.57247 (15)	0.0313 (5)*
C8B	0.1204 (8)	0.7251 (16)	0.5412 (6)	0.0240 (14)*
H7	0.122405	0.615654	0.572766	0.029*
C4B	0.0905 (9)	0.9843 (16)	0.4569 (7)	0.0189 (14)*
C5B	0.1392 (9)	0.9265 (17)	0.4887 (7)	0.0201 (14)*
C6B	0.1605 (9)	1.0431 (16)	0.4619 (7)	0.0200 (15)*
C2B	0.0833 (8)	1.2586 (16)	0.3797 (7)	0.0167 (13)*
N7B	0.1588 (7)	0.7633 (15)	0.5440 (6)	0.0290 (13)*
N9B	0.0785 (7)	0.8492 (13)	0.4913 (5)	0.0209 (12)*
N3B	0.0605 (6)	1.1531 (12)	0.4023 (5)	0.0208 (11)*
N1B	0.1298 (8)	1.1986 (14)	0.4065 (6)	0.0228 (13)*
H8	0.140480	1.262749	0.387325	0.027*
N2B	0.0549 (7)	1.4265 (14)	0.3231 (5)	0.0266 (13)*
H9	0.066938	1.490917	0.305568	0.032*
H10	0.025168	1.466213	0.305539	0.032*
O1B	0.2041 (8)	1.0177 (13)	0.4849 (6)	0.0329 (14)*
O3W	0.2232 (7)	0.2804 (18)	0.6355 (6)	0.0529 (17)*
H11	0.2043 (15)	0.507 (8)	0.622 (3)	0.063*
H12	0.2014 (17)	0.085 (9)	0.609 (3)	0.063*

Geometric parameters (Å, º)

K1—O2W	2.629 (9)	O1A—K2^v	2.595 (14)
K1—O2W^i	2.685 (9)	O2W—H5	0.958 (3)
K1—N3B^ii	2.841 (14)	O2W—H6	0.958 (2)
K1—N3A	2.870 (17)	K2—O1B	2.633 (15)
K1—N9B^iii	2.955 (17)	K2—O1B^vi	2.658 (12)
K1—N9B^ii	2.982 (18)	K2—O1B^v	2.671 (15)
K1—O2W^iv	3.013 (13)	K2—O3W	2.860 (11)
K1—N3A^i	3.068 (16)	K2—N7B	3.23 (2)
K1—K1^v	3.5185 (2)	K2—K2^v	3.5185 (2)
K1—K1^i	3.5185 (2)	K2—K2^i	3.5185 (2)
K1—H5	2.86 (5)	K2—H11	2.98 (9)
K1—H6^iv	2.21 (4)	C8B—N7B	1.33 (3)
C8A—N9A	1.293 (19)	C8B—N9B	1.34 (3)
C8A—N7A	1.337 (12)	C8B—H7	0.9300
C8A—H1	0.9300	C4B—N3B	1.35 (2)
C4A—N3A	1.32 (3)	C4B—N9B	1.362 (12)
C4A—N9A	1.381 (13)	C4B—C5B	1.39 (3)
C4A—C5A	1.39 (3)	C5B—N7B	1.378 (14)
C5A—N7A	1.32 (3)	C5B—C6B	1.419 (19)
C5A—C6A	1.445 (10)	C6B—O1B	1.27 (3)
C6A—O1A	1.28 (2)	C6B—N1B	1.35 (2)
C6A—N1A	1.30 (3)	C2B—N1B	1.35 (3)
C2A—N3A	1.346 (8)	C2B—N3B	1.357 (17)
C2A—N1A	1.36 (2)	C2B—N2B	1.386 (18)
C2A—N2A	1.39 (3)	N1B—H8	0.8600
N7A—H2	0.8600	N2B—H9	0.8600
N2A—H3	0.8600	N2B—H10	0.8600
N2A—H4	0.8600	O3W—H11	0.9584 (16)
O1A—K2	2.564 (14)	O3W—H12	0.958 (3)
O2W—K1—O2W^i	82.9 (3)	K2—O1A—K2^v	86.0 (6)
O2W—K1—N3B^ii	152.8 (3)	K1—O2W—K1^v	82.9 (3)
O2W^i—K1—N3B^ii	122.8 (2)	K1—O2W—K1^iv	98.4 (4)
O2W—K1—N3A	69.5 (3)	K1^v—O2W—K1^iv	116.6 (5)
O2W^i—K1—N3A	112.6 (5)	K1—O2W—H5	94 (3)
N3B^ii—K1—N3A	103.8 (4)	K1^v—O2W—H5	135 (4)
O2W—K1—N9B^iii	86.9 (4)	K1^iv—O2W—H5	109 (3)
O2W^i—K1—N9B^iii	135.8 (3)	K1—O2W—H6	127 (4)
N3B^ii—K1—N9B^iii	68.7 (3)	K1^v—O2W—H6	114 (4)
N3A—K1—N9B^iii	103.5 (4)	H5—O2W—H6	104.4 (6)
O2W—K1—N9B^ii	135.8 (3)	O1A—K2—O1A^i	86.0 (6)
O2W^i—K1—N9B^ii	85.4 (4)	O1A—K2—O1B	162.7 (4)
N3B^ii—K1—N9B^ii	49.0 (3)	O1A^i—K2—O1B	93.0 (5)
N3A—K1—N9B^ii	152.4 (3)	O1A—K2—O1B^vi	82.9 (4)
N9B^iii—K1—N9B^ii	72.7 (5)	O1A^i—K2—O1B^vi	87.4 (4)
O2W—K1—O2W^iv	81.6 (4)	O1B—K2—O1B^vi	79.8 (6)
O2W^i—K1—O2W^iv	63.4 (5)	O1A—K2—O1B^v	92.8 (5)
N3B^ii—K1—O2W^iv	101.3 (4)	O1A^i—K2—O1B^v	162.9 (4)
N3A—K1—O2W^iv	151.1 (2)	O1B—K2—O1B^v	83.1 (6)
N9B^iii—K1—O2W^iv	72.6 (4)	O1B^vi—K2—O1B^v	75.5 (7)
N9B^ii—K1—O2W^iv	55.2 (3)	O1A—K2—O3W	81.4 (4)
O2W—K1—N3A^i	114.9 (5)	O1A^i—K2—O3W	105.1 (3)
O2W^i—K1—N3A^i	65.8 (2)	O1B—K2—O3W	115.5 (5)
N3B^ii—K1—N3A^i	86.3 (4)	O1B^vi—K2—O3W	159.0 (2)
N3A—K1—N3A^i	72.6 (4)	O1B^v—K2—O3W	91.5 (4)
N9B^iii—K1—N3A^i	153.2 (3)	O1A—K2—N7B	134.0 (3)
N9B^ii—K1—N3A^i	98.3 (4)	O1A^i—K2—N7B	109.6 (4)
O2W^iv—K1—N3A^i	123.5 (3)	O1B—K2—N7B	62.4 (4)
O2W—K1—K1^v	49.23 (17)	O1B^vi—K2—N7B	138.6 (5)
O2W^i—K1—K1^v	132.14 (17)	O1B^v—K2—N7B	83.4 (5)
N3B^ii—K1—K1^v	104.53 (11)	O3W—K2—N7B	53.1 (4)
N3A—K1—K1^v	56.3 (2)	O1A—K2—K2^v	47.4 (3)
N9B^iii—K1—K1^v	54.0 (3)	O1A^i—K2—K2^v	133.4 (3)
N9B^ii—K1—K1^v	126.7 (3)	O1B—K2—K2^v	131.1 (3)
O2W^iv—K1—K1^v	103.45 (11)	O1B^vi—K2—K2^v	86.71 (11)
N3A^i—K1—K1^v	128.9 (2)	O1B^v—K2—K2^v	48.0 (3)
O2W—K1—K1^i	130.77 (17)	O3W—K2—K2^v	72.43 (14)
O2W^i—K1—K1^i	47.86 (17)	N7B—K2—K2^v	105.01 (14)
N3B^ii—K1—K1^i	75.47 (11)	O1A—K2—K2^i	132.6 (3)
N3A—K1—K1^i	123.7 (2)	O1A^i—K2—K2^i	46.6 (3)
N9B^iii—K1—K1^i	126.0 (3)	O1B—K2—K2^i	48.9 (3)
N9B^ii—K1—K1^i	53.3 (3)	O1B^vi—K2—K2^i	93.30 (11)
O2W^iv—K1—K1^i	76.54 (11)	O1B^v—K2—K2^i	132.0 (3)
N3A^i—K1—K1^i	51.1 (2)	O3W—K2—K2^i	107.57 (14)
K1^v—K1—K1^i	180.0	N7B—K2—K2^i	74.99 (14)
O2W—K1—H5	19.6 (4)	K2^v—K2—K2^i	180.0
O2W^i—K1—H5	69.6 (11)	O1A—K2—H11	99.3 (8)
N3B^ii—K1—H5	166.7 (12)	O1A^i—K2—H11	100.9 (10)
N3A—K1—H5	64.7 (12)	O1B—K2—H11	97.9 (9)
N9B^iii—K1—H5	106.5 (6)	O1B^vi—K2—H11	171.5 (11)
N9B^ii—K1—H5	142.9 (11)	O1B^v—K2—H11	96.1 (10)
O2W^iv—K1—H5	88.5 (10)	O3W—K2—H11	18.7 (5)
N3A^i—K1—H5	95.9 (6)	N7B—K2—H11	36.6 (9)
K1^v—K1—H5	64.0 (9)	K2^v—K2—H11	88.7 (5)
K1^i—K1—H5	116.0 (8)	K2^i—K2—H11	91.3 (5)
O2W—K1—H6^iv	93.4 (12)	N7B—C8B—N9B	118.1 (7)
O2W^i—K1—H6^iv	64.3 (15)	N7B—C8B—H7	121.0
N3B^ii—K1—H6^iv	91.0 (12)	N9B—C8B—H7	121.0
N3A—K1—H6^iv	162.9 (13)	N3B—C4B—N9B	126 (2)
N9B^iii—K1—H6^iv	73.6 (16)	N3B—C4B—C5B	126.5 (12)
N9B^ii—K1—H6^iv	43.7 (11)	N9B—C4B—C5B	107.7 (14)
O2W^iv—K1—H6^iv	11.8 (12)	N7B—C5B—C4B	110.5 (13)
N3A^i—K1—H6^iv	117.6 (17)	N7B—C5B—C6B	131 (2)
K1^v—K1—H6^iv	112.1 (15)	C4B—C5B—C6B	118.6 (15)
K1^i—K1—H6^iv	67.9 (16)	O1B—C6B—N1B	119.0 (12)
H5—K1—H6^iv	99.5 (17)	O1B—C6B—C5B	126.8 (17)
N9A—C8A—N7A	113.4 (14)	N1B—C6B—C5B	114 (2)
N9A—C8A—H1	123.3	N1B—C2B—N3B	125.4 (13)
N7A—C8A—H1	123.3	N1B—C2B—N2B	119.2 (11)
N3A—C4A—N9A	125.9 (15)	N3B—C2B—N2B	115.4 (19)
N3A—C4A—C5A	125.5 (8)	C8B—N7B—C5B	100.8 (17)
N9A—C4A—C5A	108.6 (17)	C8B—N7B—K2	157.4 (5)
N7A—C5A—C4A	106.2 (9)	C5B—N7B—K2	95.9 (11)
N7A—C5A—C6A	135.9 (16)	C8B—N9B—C4B	102.8 (16)
C4A—C5A—C6A	117.8 (17)	C8B—N9B—K1^vii	121.9 (6)
O1A—C6A—N1A	122.0 (8)	C4B—N9B—K1^vii	111.9 (10)
O1A—C6A—C5A	122.1 (17)	C8B—N9B—K1^viii	155.1 (4)
N1A—C6A—C5A	115.8 (14)	C4B—N9B—K1^viii	87.6 (11)
N3A—C2A—N1A	125.5 (17)	K1^vii—N9B—K1^viii	72.7 (5)
N3A—C2A—N2A	119.4 (15)	C4B—N3B—C2B	111.6 (18)
N1A—C2A—N2A	115.0 (8)	C4B—N3B—K1^viii	93.8 (8)
C8A—N9A—C4A	104.3 (13)	C2B—N3B—K1^viii	146.7 (7)
C5A—N7A—C8A	107.4 (17)	C2B—N1B—C6B	123.6 (12)
C5A—N7A—H2	126.3	C2B—N1B—H8	118.2
C8A—N7A—H2	126.3	C6B—N1B—H8	118.2
C6A—N1A—C2A	121.8 (8)	C2B—N2B—H9	120.0
C4A—N3A—C2A	113.3 (14)	C2B—N2B—H10	120.0
C4A—N3A—K1	104.3 (7)	H9—N2B—H10	120.0
C2A—N3A—K1	117.0 (11)	C6B—O1B—K2	119.0 (6)
C4A—N3A—K1^v	129.8 (5)	C6B—O1B—K2^vi	127.8 (10)
C2A—N3A—K1^v	111.9 (10)	K2—O1B—K2^vi	100.2 (6)
K1—N3A—K1^v	72.6 (4)	C6B—O1B—K2^i	112.7 (6)
C2A—N2A—H3	120.0	K2—O1B—K2^i	83.1 (6)
C2A—N2A—H4	120.0	K2^vi—O1B—K2^i	104.5 (6)
H3—N2A—H4	120.0	K2—O3W—H11	88 (6)
C6A—O1A—K2	146.7 (5)	K2—O3W—H12	101 (5)
C6A—O1A—K2^v	113.3 (6)	H11—O3W—H12	104.5 (6)
N3A—C4A—C5A—N7A	−179.0 (11)	N7B—C5B—C6B—O1B	0.2 (15)
N9A—C4A—C5A—N7A	2.0 (11)	C4B—C5B—C6B—O1B	178.7 (9)
N3A—C4A—C5A—C6A	−2.9 (16)	N7B—C5B—C6B—N1B	−179.2 (7)
N9A—C4A—C5A—C6A	178.1 (9)	C4B—C5B—C6B—N1B	−0.6 (11)
N7A—C5A—C6A—O1A	−1 (2)	N9B—C8B—N7B—C5B	−1.1 (8)
C4A—C5A—C6A—O1A	−175.9 (9)	N9B—C8B—N7B—K2	−138.1 (18)
N7A—C5A—C6A—N1A	179.5 (13)	C4B—C5B—N7B—C8B	1.5 (9)
C4A—C5A—C6A—N1A	4.8 (14)	C6B—C5B—N7B—C8B	−179.9 (8)
N7A—C8A—N9A—C4A	3.2 (13)	C4B—C5B—N7B—K2	166.2 (6)
N3A—C4A—N9A—C8A	177.9 (11)	C6B—C5B—N7B—K2	−15.2 (9)
C5A—C4A—N9A—C8A	−3.1 (11)	N7B—C8B—N9B—C4B	0.3 (8)
C4A—C5A—N7A—C8A	−0.1 (11)	N7B—C8B—N9B—K1^vii	126.7 (7)
C6A—C5A—N7A—C8A	−175.2 (12)	N7B—C8B—N9B—K1^viii	−112.7 (17)
N9A—C8A—N7A—C5A	−2.0 (13)	N3B—C4B—N9B—C8B	−177.7 (7)
O1A—C6A—N1A—C2A	175.2 (8)	C5B—C4B—N9B—C8B	0.7 (8)
C5A—C6A—N1A—C2A	−5.6 (15)	N3B—C4B—N9B—K1^vii	49.8 (8)
N3A—C2A—N1A—C6A	4.4 (15)	C5B—C4B—N9B—K1^vii	−131.8 (9)
N2A—C2A—N1A—C6A	−173.4 (9)	N3B—C4B—N9B—K1^viii	−20.5 (7)
N9A—C4A—N3A—C2A	−179.9 (9)	C5B—C4B—N9B—K1^viii	157.9 (6)
C5A—C4A—N3A—C2A	1.2 (16)	N9B—C4B—N3B—C2B	179.6 (7)
N9A—C4A—N3A—K1	−51.6 (11)	C5B—C4B—N3B—C2B	1.5 (12)
C5A—C4A—N3A—K1	129.5 (10)	N9B—C4B—N3B—K1^viii	21.6 (8)
N9A—C4A—N3A—K1^v	27.4 (17)	C5B—C4B—N3B—K1^viii	−156.5 (8)
C5A—C4A—N3A—K1^v	−151.4 (7)	N1B—C2B—N3B—C4B	1.4 (12)
N1A—C2A—N3A—C4A	−1.8 (14)	N2B—C2B—N3B—C4B	178.6 (6)
N2A—C2A—N3A—C4A	175.8 (9)	N1B—C2B—N3B—K1^viii	138.5 (14)
N1A—C2A—N3A—K1	−123.2 (13)	N2B—C2B—N3B—K1^viii	−44 (2)
N2A—C2A—N3A—K1	54.5 (8)	N3B—C2B—N1B—C6B	−4.1 (15)
N1A—C2A—N3A—K1^v	155.9 (7)	N2B—C2B—N1B—C6B	178.8 (6)
N2A—C2A—N3A—K1^v	−26.5 (12)	O1B—C6B—N1B—C2B	−176.0 (9)
N1A—C6A—O1A—K2	−143.8 (13)	C5B—C6B—N1B—C2B	3.4 (12)
C5A—C6A—O1A—K2	37 (2)	N1B—C6B—O1B—K2	−159.5 (4)
N1A—C6A—O1A—K2^v	95.1 (13)	C5B—C6B—O1B—K2	21.1 (13)
C5A—C6A—O1A—K2^v	−84.1 (9)	N1B—C6B—O1B—K2^vi	−26.2 (11)
N3B—C4B—C5B—N7B	176.9 (5)	C5B—C6B—O1B—K2^vi	154.5 (6)
N9B—C4B—C5B—N7B	−1.4 (10)	N1B—C6B—O1B—K2^i	105.6 (8)
N3B—C4B—C5B—C6B	−1.9 (14)	C5B—C6B—O1B—K2^i	−73.7 (8)
N9B—C4B—C5B—C6B	179.8 (6)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N9A	0.96 (1)	2.03 (4)	2.80 (3)	136 (4)
N7A—H2···O3W	0.86	1.96	2.81 (3)	171
O3W—H11···N7B	0.96 (1)	1.96 (6)	2.74 (2)	137 (7)
N2A—H3···N3B^iii	0.86	2.06	2.90 (3)	167
N1B—H8···O1A^vi	0.86	2.06	2.909 (16)	168
O3W—H12···N7B^v	0.96 (1)	1.87 (3)	2.82 (2)	167 (7)

Symmetry codes: (iii) 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 (3.9GPa_SR)

Crystal data

C10H12K2N10O4	F(000) = 1696
Mr = 414.50	Dx = 2.035 Mg m^−3
Monoclinic, C2/c	Synchrotron radiation, λ = 0.2916 Å
a = 35.40 (8) Å	Cell parameters from 828 reflections
b = 3.4511 (2) Å	θ = 2.4–10.5°
c = 28.01 (4) Å	µ = 0.09 mm^−1
β = 127.8 (3)°	T = 293 K
V = 2705 (10) Å^3	Needle, colourless
Z = 8	0.08 × 0.02 × 0.02 mm

Data collection

PETRAIII beamline P02.2 diffractometer	928 independent reflections
Radiation source: synchrotron	836 reflections with I > 2σ(I)
Synchrotron monochromator	Rint = 0.032
Detector resolution: 5 pixels mm^-1	θmax = 10.5°, θmin = 2.4°
ω scans	h = −29→34
Absorption correction: multi-scan CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −4→4
Tmin = 0.719, Tmax = 1.000	l = −35→35
2188 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)] = 0.081	Hydrogen site location: mixed
wR(F^2) = 0.220	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ^2(Fo^2) + (0.1445P)^2 + 16.1239P] where P = (Fo^2 + 2Fc^2)/3
928 reflections	(Δ/σ)max = 0.001
117 parameters	Δρmax = 0.50 e Å^−3
7 restraints	Δρmin = −0.54 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	0.49357 (19)	0.1456 (4)	0.92125 (15)	0.0291 (6)*
C8A	0.3263 (8)	0.029 (3)	0.8000 (6)	0.049 (2)*
H1	0.308409	0.109183	0.812292	0.058*
C4A	0.3837 (9)	−0.1751 (18)	0.8012 (7)	0.0271 (16)*
C5A	0.3458 (9)	−0.071 (2)	0.7418 (7)	0.0305 (16)*
C6A	0.3538 (8)	−0.0878 (17)	0.6973 (6)	0.0208 (14)*
C2A	0.4286 (8)	−0.3252 (16)	0.7739 (6)	0.0197 (14)*
N9A	0.3679 (8)	−0.124 (2)	0.8354 (7)	0.044 (2)*
N7A	0.3117 (9)	0.058 (2)	0.7438 (7)	0.0417 (18)*
H2	0.284431	0.147290	0.713591	0.050*
N1A	0.3948 (7)	−0.2321 (15)	0.7156 (5)	0.0231 (13)*
N3A	0.4241 (7)	−0.3117 (15)	0.8184 (6)	0.0251 (14)*
N2A	0.4716 (7)	−0.4385 (14)	0.7874 (6)	0.0232 (13)*
H4	0.474925	−0.444475	0.759394	0.028*
H3	0.495115	−0.502870	0.823698	0.028*
O1A	0.3213 (6)	0.0304 (13)	0.6418 (5)	0.0290 (12)*
O2W	0.4525 (5)	−0.3412 (14)	0.9477 (4)	0.0330 (13)*
H5	0.4233 (10)	−0.196 (14)	0.925 (2)	0.040*
H6	0.4601 (17)	−0.38 (2)	0.9867 (10)	0.040*
K2	0.2572 (2)	0.5245 (4)	0.57248 (15)	0.0318 (6)*
C8B	0.1203 (8)	0.7233 (18)	0.5408 (6)	0.0254 (15)*
H7	0.121935	0.610994	0.572205	0.031*
C4B	0.0904 (10)	0.9834 (18)	0.4568 (7)	0.0195 (15)*
C5B	0.1385 (10)	0.9254 (18)	0.4874 (7)	0.0199 (15)*
C6B	0.1624 (10)	1.0427 (17)	0.4620 (8)	0.0198 (15)*
C2B	0.0830 (9)	1.2583 (17)	0.3785 (7)	0.0163 (13)*
N7B	0.1600 (8)	0.7637 (17)	0.5445 (6)	0.0298 (14)*
N9B	0.0787 (7)	0.8472 (15)	0.4912 (5)	0.0229 (13)*
N3B	0.0603 (7)	1.1510 (14)	0.4016 (5)	0.0215 (12)*
N1B	0.1292 (8)	1.1974 (16)	0.4049 (6)	0.0220 (13)*
H8	0.139261	1.259720	0.384723	0.026*
N2B	0.0545 (7)	1.4272 (15)	0.3219 (5)	0.0269 (13)*
H9	0.066622	1.491469	0.304166	0.032*
H10	0.024704	1.467882	0.304357	0.032*
O1B	0.2049 (9)	1.0168 (15)	0.4838 (7)	0.0329 (15)*
O3W	0.2248 (7)	0.279 (2)	0.6375 (6)	0.0555 (19)*
H11	0.2073 (15)	0.518 (7)	0.626 (4)	0.067*
H12	0.2007 (13)	0.085 (9)	0.615 (4)	0.067*

Geometric parameters (Å, º)

K1—O2W	2.609 (9)	O1A—K2^v	2.563 (15)
K1—O2W^i	2.669 (9)	O2W—H5	0.958 (3)
K1—N3B^ii	2.823 (15)	O2W—H6	0.958 (2)
K1—N3A	2.857 (17)	K2—O1B	2.617 (15)
K1—N9B^iii	2.929 (19)	K2—O1B^vi	2.626 (13)
K1—N9B^ii	2.959 (19)	K2—O1B^v	2.652 (16)
K1—O2W^iv	2.999 (13)	K2—O3W	2.814 (11)
K1—N3A^i	3.030 (17)	K2—N7B	3.14 (2)
K1—K1^i	3.4511 (2)	K2—K2^i	3.4511 (2)
K1—K1^v	3.4511 (2)	K2—K2^v	3.4511 (2)
K1—H5	2.82 (5)	K2—H11	2.93 (10)
K1—H6^iv	2.19 (4)	C8B—N9B	1.33 (3)
C8A—N9A	1.28 (2)	C8B—N7B	1.35 (3)
C8A—N7A	1.326 (13)	C8B—H7	0.9300
C8A—H1	0.9300	C4B—N9B	1.348 (13)
C4A—N3A	1.28 (3)	C4B—N3B	1.36 (2)
C4A—N9A	1.387 (16)	C4B—C5B	1.37 (3)
C4A—C5A	1.40 (3)	C5B—N7B	1.398 (16)
C5A—N7A	1.32 (3)	C5B—C6B	1.46 (2)
C5A—C6A	1.439 (12)	C6B—O1B	1.23 (4)
C6A—N1A	1.31 (3)	C6B—N1B	1.39 (3)
C6A—O1A	1.31 (2)	C2B—N1B	1.34 (3)
C2A—N1A	1.34 (2)	C2B—N3B	1.355 (17)
C2A—N3A	1.349 (9)	C2B—N2B	1.383 (19)
C2A—N2A	1.38 (3)	N1B—H8	0.8600
N7A—H2	0.8600	N2B—H9	0.8600
N2A—H4	0.8600	N2B—H10	0.8600
N2A—H3	0.8600	O3W—H11	0.9584 (15)
O1A—K2	2.536 (15)	O3W—H12	0.958 (3)
O2W—K1—O2W^i	81.7 (3)	K2—O1A—K2^v	85.2 (6)
O2W—K1—N3B^ii	153.4 (3)	K1—O2W—K1^v	81.7 (3)
O2W^i—K1—N3B^ii	123.5 (2)	K1—O2W—K1^iv	98.9 (4)
O2W—K1—N3A	69.2 (3)	K1^v—O2W—K1^iv	116.3 (5)
O2W^i—K1—N3A	111.6 (5)	K1—O2W—H5	93 (3)
N3B^ii—K1—N3A	104.3 (4)	K1^v—O2W—H5	136 (4)
O2W—K1—N9B^iii	87.7 (4)	K1^iv—O2W—H5	108 (4)
O2W^i—K1—N9B^iii	135.4 (3)	K1—O2W—H6	126 (4)
N3B^ii—K1—N9B^iii	68.5 (4)	K1^v—O2W—H6	114 (4)
N3A—K1—N9B^iii	104.6 (5)	H5—O2W—H6	104.4 (6)
O2W—K1—N9B^ii	135.4 (3)	O1A—K2—O1A^i	85.2 (6)
O2W^i—K1—N9B^ii	86.0 (4)	O1A—K2—O1B	160.8 (4)
N3B^ii—K1—N9B^ii	49.3 (3)	O1A^i—K2—O1B	93.4 (5)
N3A—K1—N9B^ii	153.3 (3)	O1A—K2—O1B^vi	82.9 (4)
N9B^iii—K1—N9B^ii	71.8 (5)	O1A^i—K2—O1B^vi	87.2 (5)
O2W—K1—O2W^iv	81.1 (4)	O1B—K2—O1B^vi	77.9 (7)
O2W^i—K1—O2W^iv	63.7 (5)	O1A—K2—O1B^v	93.2 (5)
N3B^ii—K1—O2W^iv	101.6 (4)	O1A^i—K2—O1B^v	161.0 (4)
N3A—K1—O2W^iv	150.3 (3)	O1B—K2—O1B^v	81.8 (6)
N9B^iii—K1—O2W^iv	71.9 (4)	O1B^vi—K2—O1B^v	73.9 (7)
N9B^ii—K1—O2W^iv	55.2 (3)	O1A—K2—O3W	80.3 (4)
O2W—K1—N3A^i	113.5 (5)	O1A^i—K2—O3W	103.8 (3)
O2W^i—K1—N3A^i	65.8 (3)	O1B—K2—O3W	118.5 (5)
N3B^ii—K1—N3A^i	87.1 (4)	O1B^vi—K2—O3W	159.0 (2)
N3A—K1—N3A^i	71.7 (5)	O1B^v—K2—O3W	94.6 (4)
N9B^iii—K1—N3A^i	154.0 (3)	O1A—K2—N7B	134.3 (3)
N9B^ii—K1—N3A^i	99.7 (5)	O1A^i—K2—N7B	109.7 (4)
O2W^iv—K1—N3A^i	124.2 (3)	O1B—K2—N7B	64.0 (5)
O2W—K1—K1^i	130.08 (19)	O1B^vi—K2—N7B	138.6 (5)
O2W^i—K1—K1^i	48.42 (18)	O1B^v—K2—N7B	84.8 (6)
N3B^ii—K1—K1^i	75.60 (12)	O3W—K2—N7B	54.6 (4)
N3A—K1—K1^i	123.5 (2)	O1A—K2—K2^i	132.3 (3)
N9B^iii—K1—K1^i	125.5 (3)	O1A^i—K2—K2^i	47.1 (3)
N9B^ii—K1—K1^i	53.7 (3)	O1B—K2—K2^i	49.5 (3)
O2W^iv—K1—K1^i	76.99 (11)	O1B^vi—K2—K2^i	93.11 (12)
N3A^i—K1—K1^i	51.8 (3)	O1B^v—K2—K2^i	131.4 (3)
O2W—K1—K1^v	49.92 (19)	O3W—K2—K2^i	107.51 (16)
O2W^i—K1—K1^v	131.58 (18)	N7B—K2—K2^i	74.74 (15)
N3B^ii—K1—K1^v	104.40 (12)	O1A—K2—K2^v	47.7 (3)
N3A—K1—K1^v	56.5 (2)	O1A^i—K2—K2^v	132.9 (3)
N9B^iii—K1—K1^v	54.5 (3)	O1B—K2—K2^v	130.5 (3)
N9B^ii—K1—K1^v	126.3 (3)	O1B^vi—K2—K2^v	86.89 (12)
O2W^iv—K1—K1^v	103.01 (12)	O1B^v—K2—K2^v	48.6 (3)
N3A^i—K1—K1^v	128.2 (3)	O3W—K2—K2^v	72.49 (16)
K1^i—K1—K1^v	180.0	N7B—K2—K2^v	105.25 (15)
O2W—K1—H5	19.9 (4)	K2^i—K2—K2^v	180.0
O2W^i—K1—H5	67.8 (11)	O1A—K2—H11	98.1 (9)
N3B^ii—K1—H5	167.7 (12)	O1A^i—K2—H11	98.7 (10)
N3A—K1—H5	64.8 (12)	O1B—K2—H11	101.1 (10)
N9B^iii—K1—H5	107.6 (6)	O1B^vi—K2—H11	174.1 (12)
N9B^ii—K1—H5	141.9 (12)	O1B^v—K2—H11	100.3 (11)
O2W^iv—K1—H5	87.8 (11)	O3W—K2—H11	19.1 (6)
N3A^i—K1—H5	94.3 (7)	N7B—K2—H11	38.5 (11)
K1^i—K1—H5	114.7 (8)	K2^i—K2—H11	90.5 (5)
K1^v—K1—H5	65.3 (9)	K2^v—K2—H11	89.5 (5)
O2W—K1—H6^iv	92.6 (13)	N9B—C8B—N7B	118.7 (8)
O2W^i—K1—H6^iv	64.8 (16)	N9B—C8B—H7	120.7
N3B^ii—K1—H6^iv	91.6 (12)	N7B—C8B—H7	120.7
N3A—K1—H6^iv	161.8 (14)	N9B—C4B—N3B	126 (2)
N9B^iii—K1—H6^iv	72.6 (17)	N9B—C4B—C5B	108.0 (15)
N9B^ii—K1—H6^iv	44.0 (12)	N3B—C4B—C5B	125.7 (12)
O2W^iv—K1—H6^iv	11.5 (13)	C4B—C5B—N7B	111.8 (14)
N3A^i—K1—H6^iv	118.8 (18)	C4B—C5B—C6B	121.5 (15)
K1^i—K1—H6^iv	68.7 (17)	N7B—C5B—C6B	127 (2)
K1^v—K1—H6^iv	111.3 (17)	O1B—C6B—N1B	120.9 (12)
H5—K1—H6^iv	98.4 (18)	O1B—C6B—C5B	129.5 (17)
N9A—C8A—N7A	112.3 (16)	N1B—C6B—C5B	110 (2)
N9A—C8A—H1	123.9	N1B—C2B—N3B	125.1 (13)
N7A—C8A—H1	123.9	N1B—C2B—N2B	119.1 (11)
N3A—C4A—N9A	127.9 (16)	N3B—C2B—N2B	116 (2)
N3A—C4A—C5A	125.2 (9)	C8B—N7B—C5B	98.1 (18)
N9A—C4A—C5A	106.7 (18)	C8B—N7B—K2	157.3 (6)
N7A—C5A—C4A	105.9 (10)	C5B—N7B—K2	97.8 (12)
N7A—C5A—C6A	136.1 (17)	C8B—N9B—C4B	103.3 (18)
C4A—C5A—C6A	117.6 (19)	C8B—N9B—K1^vii	122.5 (6)
N1A—C6A—O1A	122.6 (8)	C4B—N9B—K1^vii	111.4 (11)
N1A—C6A—C5A	115.9 (15)	C8B—N9B—K1^viii	155.2 (4)
O1A—C6A—C5A	121.5 (18)	C4B—N9B—K1^viii	87.4 (11)
N1A—C2A—N3A	126.4 (18)	K1^vii—N9B—K1^viii	71.8 (5)
N1A—C2A—N2A	114.2 (9)	C2B—N3B—C4B	112.2 (18)
N3A—C2A—N2A	119.4 (16)	C2B—N3B—K1^viii	146.7 (8)
C8A—N9A—C4A	106.1 (14)	C4B—N3B—K1^viii	93.0 (9)
C5A—N7A—C8A	108.7 (18)	C2B—N1B—C6B	125.7 (12)
C5A—N7A—H2	125.6	C2B—N1B—H8	117.1
C8A—N7A—H2	125.6	C6B—N1B—H8	117.1
C6A—N1A—C2A	121.0 (9)	C2B—N2B—H9	120.0
C4A—N3A—C2A	113.5 (15)	C2B—N2B—H10	120.0
C4A—N3A—K1	104.4 (8)	H9—N2B—H10	120.0
C2A—N3A—K1	115.8 (12)	C6B—O1B—K2	117.2 (6)
C4A—N3A—K1^v	130.7 (5)	C6B—O1B—K2^vi	128.6 (11)
C2A—N3A—K1^v	111.7 (11)	K2—O1B—K2^vi	102.1 (7)
K1—N3A—K1^v	71.7 (5)	C6B—O1B—K2^i	110.9 (7)
C2A—N2A—H4	120.0	K2—O1B—K2^i	81.8 (6)
C2A—N2A—H3	120.0	K2^vi—O1B—K2^i	106.1 (7)
H4—N2A—H3	120.0	K2—O3W—H11	87 (6)
C6A—O1A—K2	147.2 (5)	K2—O3W—H12	109 (7)
C6A—O1A—K2^v	114.4 (6)	H11—O3W—H12	104.5 (6)
N3A—C4A—C5A—N7A	−179.4 (12)	C4B—C5B—C6B—O1B	178.8 (10)
N9A—C4A—C5A—N7A	4.2 (12)	N7B—C5B—C6B—O1B	2.0 (15)
N3A—C4A—C5A—C6A	−5.4 (17)	C4B—C5B—C6B—N1B	−2.0 (11)
N9A—C4A—C5A—C6A	178.2 (9)	N7B—C5B—C6B—N1B	−178.8 (7)
N7A—C5A—C6A—N1A	177.4 (14)	N9B—C8B—N7B—C5B	−2.2 (8)
C4A—C5A—C6A—N1A	5.8 (15)	N9B—C8B—N7B—K2	−136.3 (19)
N7A—C5A—C6A—O1A	−4 (2)	C4B—C5B—N7B—C8B	2.8 (9)
C4A—C5A—C6A—O1A	−175.2 (9)	C6B—C5B—N7B—C8B	179.9 (7)
N7A—C8A—N9A—C4A	4.5 (14)	C4B—C5B—N7B—K2	166.5 (7)
N3A—C4A—N9A—C8A	178.4 (13)	C6B—C5B—N7B—K2	−16.4 (8)
C5A—C4A—N9A—C8A	−5.3 (12)	N7B—C8B—N9B—C4B	0.7 (9)
C4A—C5A—N7A—C8A	−1.6 (13)	N7B—C8B—N9B—K1^vii	127.3 (8)
C6A—C5A—N7A—C8A	−173.9 (14)	N7B—C8B—N9B—K1^viii	−112.9 (19)
N9A—C8A—N7A—C5A	−1.8 (15)	N3B—C4B—N9B—C8B	−178.4 (7)
O1A—C6A—N1A—C2A	175.3 (9)	C5B—C4B—N9B—C8B	1.2 (9)
C5A—C6A—N1A—C2A	−5.6 (16)	N3B—C4B—N9B—K1^vii	48.2 (8)
N3A—C2A—N1A—C6A	5.0 (16)	C5B—C4B—N9B—K1^vii	−132.2 (10)
N2A—C2A—N1A—C6A	−174.0 (10)	N3B—C4B—N9B—K1^viii	−21.0 (8)
N9A—C4A—N3A—C2A	179.8 (11)	C5B—C4B—N9B—K1^viii	158.6 (7)
C5A—C4A—N3A—C2A	4.1 (17)	N1B—C2B—N3B—C4B	2.3 (12)
N9A—C4A—N3A—K1	−53.3 (13)	N2B—C2B—N3B—C4B	179.2 (6)
C5A—C4A—N3A—K1	131.1 (11)	N1B—C2B—N3B—K1^viii	138.7 (15)
N9A—C4A—N3A—K1^v	25 (2)	N2B—C2B—N3B—K1^viii	−44 (2)
C5A—C4A—N3A—K1^v	−150.9 (8)	N9B—C4B—N3B—C2B	179.9 (7)
N1A—C2A—N3A—C4A	−3.8 (15)	C5B—C4B—N3B—C2B	0.4 (12)
N2A—C2A—N3A—C4A	175.1 (10)	N9B—C4B—N3B—K1^viii	22.1 (8)
N1A—C2A—N3A—K1	−124.5 (13)	C5B—C4B—N3B—K1^viii	−157.4 (9)
N2A—C2A—N3A—K1	54.4 (9)	N3B—C2B—N1B—C6B	−5.3 (15)
N1A—C2A—N3A—K1^v	156.0 (7)	N2B—C2B—N1B—C6B	177.9 (6)
N2A—C2A—N3A—K1^v	−25.1 (12)	O1B—C6B—N1B—C2B	−176.1 (10)
N1A—C6A—O1A—K2	−142.5 (13)	C5B—C6B—N1B—C2B	4.7 (12)
C5A—C6A—O1A—K2	38 (2)	N1B—C6B—O1B—K2	−160.0 (4)
N1A—C6A—O1A—K2^v	95.3 (14)	C5B—C6B—O1B—K2	19.1 (14)
C5A—C6A—O1A—K2^v	−83.7 (9)	N1B—C6B—O1B—K2^vi	−24.6 (11)
N9B—C4B—C5B—N7B	−2.7 (11)	C5B—C6B—O1B—K2^vi	154.4 (7)
N3B—C4B—C5B—N7B	176.9 (6)	N1B—C6B—O1B—K2^i	108.6 (9)
N9B—C4B—C5B—C6B	−179.9 (6)	C5B—C6B—O1B—K2^i	−72.3 (9)
N3B—C4B—C5B—C6B	−0.3 (15)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N9A	0.96 (1)	2.05 (4)	2.81 (3)	135 (5)
N7A—H2···O3W	0.86	1.92	2.77 (3)	169
O3W—H11···N7B	0.96 (1)	2.01 (8)	2.74 (2)	132 (8)
N2A—H3···N3B^iii	0.86	2.04	2.88 (3)	166
N1B—H8···O1A^vi	0.86	2.07	2.909 (17)	165
O3W—H12···N7B^v	0.96 (1)	1.92 (5)	2.81 (2)	153 (9)

Symmetry codes: (iii) 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 (4.9GPa_SR)

Crystal data

C10H12K2N10O4	F(000) = 1696
Mr = 414.50	Dx = 2.086 Mg m^−3
Monoclinic, C2/c	Synchrotron radiation, λ = 0.29160 Å
a = 35.29 (13) Å	Cell parameters from 583 reflections
b = 3.3723 (4) Å	θ = 2.4–10.5°
c = 27.84 (6) Å	µ = 0.09 mm^−1
β = 127.2 (4)°	T = 293 K
V = 2639 (17) Å^3	Needle, colourless
Z = 8	0.08 × 0.02 × 0.02 mm

Data collection

PETRAIII beamline P02.2 diffractometer	899 independent reflections
Radiation source: synchrotron	672 reflections with I > 2σ(I)
Synchrotron monochromator	Rint = 0.060
Detector resolution: 5 pixels mm^-1	θmax = 10.5°, θmin = 2.4°
ω scans	h = −29→33
Absorption correction: multi-scan CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −4→4
Tmin = 0.077, Tmax = 1.000	l = −34→34
2062 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)] = 0.120	Hydrogen site location: mixed
wR(F^2) = 0.352	H atoms treated by a mixture of independent and constrained refinement
S = 1.33	w = 1/[σ^2(Fo^2) + (0.2P)^2] where P = (Fo^2 + 2Fc^2)/3
899 reflections	(Δ/σ)max = 0.093
117 parameters	Δρmax = 0.70 e Å^−3
7 restraints	Δρmin = −0.86 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	0.4940 (3)	0.1493 (7)	0.9212 (3)	0.0431 (10)*
C8A	0.3249 (15)	0.055 (6)	0.8000 (11)	0.067 (4)*
H1	0.306926	0.161045	0.811190	0.080*
C4A	0.3824 (17)	−0.168 (3)	0.8015 (14)	0.044 (3)*
C5A	0.3479 (18)	−0.075 (4)	0.7451 (14)	0.049 (3)*
C6A	0.3541 (14)	−0.092 (3)	0.6989 (11)	0.031 (2)*
C2A	0.4284 (13)	−0.327 (2)	0.7753 (11)	0.030 (2)*
N9A	0.3635 (16)	−0.113 (4)	0.8335 (13)	0.064 (4)*
N7A	0.3143 (18)	0.057 (4)	0.7484 (15)	0.066 (4)*
H2	0.287149	0.138674	0.717350	0.080*
N1A	0.3925 (11)	−0.235 (3)	0.7156 (9)	0.034 (2)*
N3A	0.4243 (13)	−0.314 (3)	0.8196 (11)	0.043 (3)*
N2A	0.4719 (12)	−0.441 (2)	0.7878 (9)	0.032 (2)*
H3	0.495638	−0.501616	0.824007	0.039*
H4	0.474693	−0.450427	0.759213	0.039*
O1A	0.3207 (11)	0.023 (2)	0.6427 (9)	0.043 (2)*
O2W	0.4516 (8)	−0.335 (2)	0.9472 (6)	0.043 (2)*
H5	0.4234 (11)	−0.176 (15)	0.927 (3)	0.051*
H6	0.466 (3)	−0.30 (3)	0.9893 (9)	0.051*
K2	0.2564 (3)	0.5205 (7)	0.5729 (3)	0.0419 (10)*
C8B	0.1202 (14)	0.724 (3)	0.5400 (11)	0.034 (2)*
H7	0.122020	0.609006	0.571700	0.041*
C4B	0.0936 (16)	0.978 (3)	0.4584 (12)	0.028 (2)*
C5B	0.1418 (17)	0.922 (3)	0.4882 (12)	0.029 (2)*
C6B	0.1648 (16)	1.039 (3)	0.4625 (12)	0.026 (2)*
C2B	0.0836 (14)	1.255 (3)	0.3776 (11)	0.024 (2)*
N7B	0.1610 (12)	0.767 (3)	0.5434 (10)	0.038 (2)*
N9B	0.0778 (12)	0.850 (2)	0.4902 (9)	0.033 (2)*
N3B	0.0599 (11)	1.147 (2)	0.4004 (9)	0.029 (2)*
N1B	0.1308 (14)	1.199 (3)	0.4037 (11)	0.032 (2)*
H8	0.140705	1.265069	0.383172	0.038*
N2B	0.0537 (12)	1.431 (2)	0.3200 (9)	0.038 (2)*
H9	0.065180	1.502885	0.301482	0.045*
H10	0.024032	1.466799	0.303381	0.045*
O1B	0.2059 (14)	1.014 (2)	0.4823 (11)	0.045 (3)*
O3W	0.2224 (9)	0.270 (3)	0.6358 (9)	0.078 (4)*
H11	0.2055 (16)	0.510 (9)	0.630 (5)	0.093*
H12	0.1981 (14)	0.072 (10)	0.615 (6)	0.093*

Geometric parameters (Å, º)

K1—O2W	2.598 (15)	O1A—K2^v	2.54 (3)
K1—O2W^i	2.663 (15)	O2W—H5	0.958 (5)
K1—N3B^ii	2.80 (2)	O2W—H6	0.958 (5)
K1—N3A	2.84 (3)	K2—O1B^vi	2.57 (2)
K1—N9B^iii	2.90 (3)	K2—O1B	2.62 (3)
K1—N9B^ii	2.90 (3)	K2—O1B^v	2.65 (3)
K1—N3A^i	2.99 (3)	K2—O3W	2.787 (17)
K1—O2W^iv	3.00 (2)	K2—N7B	3.06 (4)
K1—K1^i	3.3722 (5)	K2—K2^v	3.3722 (4)
K1—K1^v	3.3723 (5)	K2—K2^i	3.3723 (4)
K1—H5	2.82 (7)	K2—H11	3.03 (11)
K1—H6	3.02 (11)	C8B—N9B	1.35 (5)
K1—H6^iv	2.05 (3)	C8B—N7B	1.39 (4)
C8A—N9A	1.23 (3)	C8B—H7	0.9300
C8A—N7A	1.25 (2)	C4B—N9B	1.37 (2)
C8A—H1	0.9300	C4B—C5B	1.38 (6)
C4A—C5A	1.32 (5)	C4B—N3B	1.42 (4)
C4A—N3A	1.34 (5)	C5B—N7B	1.36 (3)
C4A—N9A	1.41 (3)	C5B—C6B	1.42 (4)
C5A—N7A	1.32 (5)	C6B—O1B	1.20 (6)
C5A—C6A	1.43 (2)	C6B—N1B	1.43 (4)
C6A—N1A	1.24 (4)	C2B—N1B	1.37 (5)
C6A—O1A	1.32 (4)	C2B—N3B	1.37 (3)
C2A—N3A	1.327 (16)	C2B—N2B	1.41 (3)
C2A—N1A	1.38 (4)	N1B—H8	0.8600
C2A—N2A	1.41 (5)	N2B—H9	0.8600
N7A—H2	0.8600	N2B—H10	0.8600
N2A—H3	0.8600	O3W—H11	0.9584 (18)
N2A—H4	0.8600	O3W—H12	0.958 (4)
O1A—K2	2.53 (3)
O2W—K1—O2W^i	79.7 (5)	K1—N3A—K1^v	70.7 (8)
O2W—K1—N3B^ii	154.4 (5)	C2A—N2A—H3	120.0
O2W^i—K1—N3B^ii	124.7 (4)	C2A—N2A—H4	120.0
O2W—K1—N3A	68.6 (5)	H3—N2A—H4	120.0
O2W^i—K1—N3A	109.8 (8)	C6A—O1A—K2	147.7 (8)
N3B^ii—K1—N3A	104.8 (6)	C6A—O1A—K2^v	117.0 (10)
O2W—K1—N9B^iii	88.8 (6)	K2—O1A—K2^v	83.3 (10)
O2W^i—K1—N9B^iii	135.6 (5)	K1—O2W—K1^v	79.7 (5)
N3B^ii—K1—N9B^iii	68.7 (6)	K1—O2W—K1^iv	99.1 (6)
N3A—K1—N9B^iii	105.2 (8)	K1^v—O2W—K1^iv	114.7 (7)
O2W—K1—N9B^ii	135.3 (5)	K1—O2W—H5	93 (5)
O2W^i—K1—N9B^ii	87.5 (6)	K1^v—O2W—H5	140 (5)
N3B^ii—K1—N9B^ii	49.7 (5)	K1^iv—O2W—H5	106 (5)
N3A—K1—N9B^ii	154.2 (5)	K1—O2W—H6	107 (8)
N9B^iii—K1—N9B^ii	71.1 (9)	K1^v—O2W—H6	116 (5)
O2W—K1—N3A^i	111.3 (8)	H5—O2W—H6	104.4 (7)
O2W^i—K1—N3A^i	65.6 (4)	O1A—K2—O1A^i	83.3 (10)
N3B^ii—K1—N3A^i	88.1 (8)	O1A—K2—O1B^vi	83.2 (8)
N3A—K1—N3A^i	70.7 (8)	O1A^i—K2—O1B^vi	86.7 (8)
N9B^iii—K1—N3A^i	154.9 (5)	O1A—K2—O1B	158.8 (7)
N9B^ii—K1—N3A^i	101.5 (8)	O1A^i—K2—O1B	94.9 (9)
O2W—K1—O2W^iv	80.9 (6)	O1B^vi—K2—O1B	75.5 (11)
O2W^i—K1—O2W^iv	65.3 (7)	O1A—K2—O1B^v	94.5 (9)
N3B^ii—K1—O2W^iv	101.7 (7)	O1A^i—K2—O1B^v	159.0 (7)
N3A—K1—O2W^iv	149.4 (4)	O1B^vi—K2—O1B^v	72.2 (12)
N9B^iii—K1—O2W^iv	70.7 (6)	O1B—K2—O1B^v	79.5 (9)
N9B^ii—K1—O2W^iv	55.0 (5)	O1A—K2—O3W	80.9 (6)
N3A^i—K1—O2W^iv	125.7 (5)	O1A^i—K2—O3W	104.2 (5)
O2W—K1—K1^i	129.0 (3)	O1B^vi—K2—O3W	159.5 (4)
O2W^i—K1—K1^i	49.3 (3)	O1B—K2—O3W	119.8 (9)
N3B^ii—K1—K1^i	75.83 (19)	O1B^v—K2—O3W	96.1 (6)
N3A—K1—K1^i	123.3 (4)	O1A—K2—N7B	135.7 (5)
N9B^iii—K1—K1^i	125.5 (5)	O1A^i—K2—N7B	110.6 (7)
N9B^ii—K1—K1^i	54.4 (5)	O1B^vi—K2—N7B	137.3 (9)
N3A^i—K1—K1^i	52.7 (5)	O1B—K2—N7B	64.6 (8)
O2W^iv—K1—K1^i	77.92 (18)	O1B^v—K2—N7B	85.5 (10)
O2W—K1—K1^v	51.0 (3)	O3W—K2—N7B	55.1 (6)
O2W^i—K1—K1^v	130.7 (3)	O1A—K2—K2^v	48.5 (5)
N3B^ii—K1—K1^v	104.17 (19)	O1A^i—K2—K2^v	131.8 (5)
N3A—K1—K1^v	56.7 (4)	O1B^vi—K2—K2^v	87.4 (2)
N9B^iii—K1—K1^v	54.5 (5)	O1B—K2—K2^v	129.4 (5)
N9B^ii—K1—K1^v	125.6 (5)	O1B^v—K2—K2^v	49.9 (5)
N3A^i—K1—K1^v	127.3 (5)	O3W—K2—K2^v	72.4 (3)
O2W^iv—K1—K1^v	102.09 (18)	N7B—K2—K2^v	105.8 (2)
K1^i—K1—K1^v	180.0	O1A—K2—K2^i	131.5 (5)
O2W—K1—H5	19.9 (6)	O1A^i—K2—K2^i	48.2 (5)
O2W^i—K1—H5	64.9 (12)	O1B^vi—K2—K2^i	92.6 (2)
N3B^ii—K1—H5	169.1 (15)	O1B—K2—K2^i	50.6 (5)
N3A—K1—H5	65.2 (17)	O1B^v—K2—K2^i	130.1 (5)
N9B^iii—K1—H5	108.6 (9)	O3W—K2—K2^i	107.6 (3)
N9B^ii—K1—H5	140.5 (16)	N7B—K2—K2^i	74.2 (2)
N3A^i—K1—H5	92.4 (12)	K2^v—K2—K2^i	180.0
O2W^iv—K1—H5	86.9 (16)	O1A—K2—H11	97.4 (13)
K1^i—K1—H5	112.9 (9)	O1A^i—K2—H11	98.3 (11)
K1^v—K1—H5	67.1 (9)	O1B^vi—K2—H11	175.0 (13)
O2W—K1—H6	17.7 (14)	O1B—K2—H11	103.7 (14)
O2W^i—K1—H6	73.1 (18)	O1B^v—K2—H11	102.8 (13)
N3B^ii—K1—H6	151.5 (16)	O3W—K2—H11	18.3 (9)
N3A—K1—H6	86.2 (16)	N7B—K2—H11	40.5 (15)
N9B^iii—K1—H6	83.1 (16)	K2^v—K2—H11	89.4 (6)
N9B^ii—K1—H6	117.8 (15)	K2^i—K2—H11	90.6 (6)
N3A^i—K1—H6	120.5 (17)	N9B—C8B—N7B	119.5 (12)
O2W^iv—K1—H6	63.3 (14)	N9B—C8B—H7	120.2
K1^i—K1—H6	120.3 (17)	N7B—C8B—H7	120.2
K1^v—K1—H6	59.7 (18)	N9B—C4B—C5B	114 (3)
H5—K1—H6	29.8 (9)	N9B—C4B—N3B	118 (4)
O2W—K1—H6^iv	85 (4)	C5B—C4B—N3B	128.0 (18)
O2W^i—K1—H6^iv	66 (2)	N7B—C5B—C4B	109 (2)
N3B^ii—K1—H6^iv	98 (3)	N7B—C5B—C6B	129 (4)
N3A—K1—H6^iv	153 (4)	C4B—C5B—C6B	122 (3)
N9B^iii—K1—H6^iv	70 (3)	O1B—C6B—C5B	130 (3)
N9B^ii—K1—H6^iv	51 (4)	O1B—C6B—N1B	119.7 (18)
N3A^i—K1—H6^iv	124 (3)	C5B—C6B—N1B	110 (4)
O2W^iv—K1—H6^iv	4 (4)	N1B—C2B—N3B	127 (2)
K1^i—K1—H6^iv	75 (3)	N1B—C2B—N2B	119.6 (18)
K1^v—K1—H6^iv	105 (3)	N3B—C2B—N2B	113 (3)
H5—K1—H6^iv	90 (4)	C5B—N7B—C8B	100 (3)
H6—K1—H6^iv	67 (5)	C5B—N7B—K2	97 (2)
N9A—C8A—N7A	107 (3)	C8B—N7B—K2	156.2 (9)
N9A—C8A—H1	126.3	C8B—N9B—C4B	98 (3)
N7A—C8A—H1	126.3	C8B—N9B—K1^vii	123.3 (10)
C5A—C4A—N3A	123.5 (18)	C4B—N9B—K1^vii	113.9 (18)
C5A—C4A—N9A	106 (4)	C8B—N9B—K1^viii	156.0 (7)
N3A—C4A—N9A	130 (3)	C4B—N9B—K1^viii	92.2 (19)
C4A—C5A—N7A	103 (2)	K1^vii—N9B—K1^viii	71.1 (9)
C4A—C5A—C6A	122 (4)	C2B—N3B—C4B	108 (3)
N7A—C5A—C6A	135 (3)	C2B—N3B—K1^viii	147.9 (12)
N1A—C6A—O1A	123.4 (14)	C4B—N3B—K1^viii	95.3 (14)
N1A—C6A—C5A	114 (3)	C2B—N1B—C6B	124.7 (18)
O1A—C6A—C5A	123 (3)	C2B—N1B—H8	117.7
N3A—C2A—N1A	125 (3)	C6B—N1B—H8	117.7
N3A—C2A—N2A	120 (3)	C2B—N2B—H9	120.0
N1A—C2A—N2A	115.3 (13)	C2B—N2B—H10	120.0
C8A—N9A—C4A	108 (2)	H9—N2B—H10	120.0
C8A—N7A—C5A	115 (4)	C6B—O1B—K2^vi	130 (2)
C8A—N7A—H2	122.6	C6B—O1B—K2	114.5 (10)
C5A—N7A—H2	122.6	K2^vi—O1B—K2	104.5 (11)
C6A—N1A—C2A	122.6 (14)	C6B—O1B—K2^i	108.7 (11)
C2A—N3A—C4A	112 (3)	K2^vi—O1B—K2^i	107.8 (12)
C2A—N3A—K1	116 (2)	K2—O1B—K2^i	79.5 (9)
C4A—N3A—K1	105.6 (13)	K2—O3W—H11	95 (7)
C2A—N3A—K1^v	112 (2)	K2—O3W—H12	113 (10)
C4A—N3A—K1^v	132.1 (9)	H11—O3W—H12	104.5 (6)
N3A—C4A—C5A—N7A	−179 (2)	N7B—C5B—C6B—O1B	3 (3)
N9A—C4A—C5A—N7A	5 (2)	C4B—C5B—C6B—O1B	179.6 (17)
N3A—C4A—C5A—C6A	−5 (3)	N7B—C5B—C6B—N1B	−178.2 (10)
N9A—C4A—C5A—C6A	179.5 (17)	C4B—C5B—C6B—N1B	−2.0 (18)
C4A—C5A—C6A—N1A	6 (3)	C4B—C5B—N7B—C8B	3.1 (14)
N7A—C5A—C6A—N1A	178 (3)	C6B—C5B—N7B—C8B	179.6 (11)
C4A—C5A—C6A—O1A	−175.9 (16)	C4B—C5B—N7B—K2	166.6 (10)
N7A—C5A—C6A—O1A	−4 (4)	C6B—C5B—N7B—K2	−16.9 (14)
N7A—C8A—N9A—C4A	10 (3)	N9B—C8B—N7B—C5B	−3.0 (13)
C5A—C4A—N9A—C8A	−10 (2)	N9B—C8B—N7B—K2	−139 (3)
N3A—C4A—N9A—C8A	175 (2)	N7B—C8B—N9B—C4B	1.4 (13)
N9A—C8A—N7A—C5A	−7 (3)	N7B—C8B—N9B—K1^vii	126.7 (12)
C4A—C5A—N7A—C8A	0 (3)	N7B—C8B—N9B—K1^viii	−112 (3)
C6A—C5A—N7A—C8A	−173 (3)	C5B—C4B—N9B—C8B	0.8 (14)
O1A—C6A—N1A—C2A	175.2 (14)	N3B—C4B—N9B—C8B	−179.3 (10)
C5A—C6A—N1A—C2A	−7 (3)	C5B—C4B—N9B—K1^vii	−130.9 (18)
N3A—C2A—N1A—C6A	7 (3)	N3B—C4B—N9B—K1^vii	49.0 (12)
N2A—C2A—N1A—C6A	−172.5 (16)	C5B—C4B—N9B—K1^viii	158.8 (11)
N1A—C2A—N3A—C4A	−5 (2)	N3B—C4B—N9B—K1^viii	−21.3 (11)
N2A—C2A—N3A—C4A	174.7 (16)	N1B—C2B—N3B—C4B	2.4 (18)
N1A—C2A—N3A—K1	−126 (2)	N2B—C2B—N3B—C4B	−179.4 (8)
N2A—C2A—N3A—K1	53.5 (14)	N1B—C2B—N3B—K1^viii	136 (3)
N1A—C2A—N3A—K1^v	155.5 (11)	N2B—C2B—N3B—K1^viii	−45 (4)
N2A—C2A—N3A—K1^v	−25 (2)	N9B—C4B—N3B—C2B	179.6 (9)
C5A—C4A—N3A—C2A	4 (3)	C5B—C4B—N3B—C2B	−0.5 (18)
N9A—C4A—N3A—C2A	178 (2)	N9B—C4B—N3B—K1^viii	22.1 (11)
C5A—C4A—N3A—K1	131.0 (19)	C5B—C4B—N3B—K1^viii	−158.0 (14)
N9A—C4A—N3A—K1	−55 (3)	N3B—C2B—N1B—C6B	−5 (2)
C5A—C4A—N3A—K1^v	−151.2 (15)	N2B—C2B—N1B—C6B	177.4 (9)
N9A—C4A—N3A—K1^v	23 (4)	O1B—C6B—N1B—C2B	−177.5 (16)
N1A—C6A—O1A—K2	−142 (2)	C5B—C6B—N1B—C2B	3.9 (18)
C5A—C6A—O1A—K2	40 (4)	C5B—C6B—O1B—K2^vi	154.9 (11)
N1A—C6A—O1A—K2^v	94 (2)	N1B—C6B—O1B—K2^vi	−23.3 (19)
C5A—C6A—O1A—K2^v	−83.9 (17)	C5B—C6B—O1B—K2	17 (2)
N9B—C4B—C5B—N7B	−2.7 (17)	N1B—C6B—O1B—K2	−161.4 (7)
N3B—C4B—C5B—N7B	177.4 (9)	C5B—C6B—O1B—K2^i	−70.0 (16)
N9B—C4B—C5B—C6B	−179.5 (9)	N1B—C6B—O1B—K2^i	111.8 (14)
N3B—C4B—C5B—C6B	1 (2)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N9A	0.96 (1)	2.16 (7)	2.89 (5)	132 (7)
N7A—H2···O3W	0.86	2.07	2.93 (6)	172
O3W—H11···N7B	0.96 (1)	2.11 (10)	2.72 (3)	120 (9)
N2A—H3···N3B^iii	0.86	2.02	2.86 (4)	166
N1B—H8···O1A^vi	0.86	2.02	2.86 (3)	164
O3W—H12···N7B^v	0.96 (1)	1.89 (10)	2.73 (3)	144 (15)

Symmetry codes: (iii) 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 (0.2GPa_lab)

Crystal data

C10H12K2N10O4	F(000) = 1696
Mr = 414.50	Dx = 1.772 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 36.468 (5) Å	Cell parameters from 6065 reflections
b = 3.84050 (11) Å	θ = 1.4–28.3°
c = 28.701 (7) Å	µ = 0.66 mm^−1
β = 129.39 (3)°	T = 293 K
V = 3106.6 (13) Å^3	Needle, colourless
Z = 8	0.14 × 0.08 × 0.08 mm

Data collection

XtaLAB Synergy R, DW system, HyPix-Arc 150 diffractometer	1304 independent reflections
Radiation source: Rotating-anode X-ray tube, Rigaku (Mo) X-ray Source	1020 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.097
Detector resolution: 10.0000 pixels mm^-1	θmax = 29.9°, θmin = 1.5°
ω scans	h = −36→36
Absorption correction: gaussian Absorb-7 (Angel, 2013)	k = −5→5
Tmin = 0.396, Tmax = 0.481	l = −15→15
13085 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)] = 0.063	Hydrogen site location: mixed
wR(F^2) = 0.168	H atoms treated by a mixture of independent and constrained refinement
S = 1.08	w = 1/[σ^2(Fo^2) + (0.074P)^2 + 22.4086P] where P = (Fo^2 + 2Fc^2)/3
1304 reflections	(Δ/σ)max = 0.002
117 parameters	Δρmax = 0.51 e Å^−3
6 restraints	Δρmin = −0.51 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	0.49273 (5)	0.1447 (4)	0.92171 (12)	0.0330 (4)*
C8A	0.3299 (3)	0.043 (2)	0.7953 (7)	0.051 (2)*
H1	0.312558	0.107895	0.807532	0.062*
C4A	0.3859 (2)	−0.1527 (16)	0.7952 (7)	0.0261 (15)*
C5A	0.3499 (2)	−0.0436 (15)	0.7373 (8)	0.0245 (17)*
C6A	0.3548 (2)	−0.0687 (14)	0.6942 (7)	0.0188 (15)*
C2A	0.4299 (2)	−0.3081 (14)	0.7698 (6)	0.0208 (14)*
N9A	0.3738 (2)	−0.0985 (16)	0.8314 (6)	0.0394 (18)*
N7A	0.3145 (2)	0.0757 (13)	0.7370 (5)	0.0343 (14)*
H2	0.287594	0.156745	0.706293	0.041*
N1A	0.39676 (17)	−0.2104 (11)	0.7113 (4)	0.0225 (11)*
N3A	0.42790 (19)	−0.2862 (12)	0.8147 (5)	0.0233 (13)*
N2A	0.47066 (17)	−0.4277 (12)	0.7854 (4)	0.0290 (12)*
H3	0.493380	−0.484439	0.822222	0.035*
H4	0.474247	−0.448079	0.758661	0.035*
O1A	0.32478 (15)	0.0358 (10)	0.6380 (4)	0.0266 (10)*
O2W	0.45241 (16)	−0.3472 (11)	0.9465 (4)	0.0331 (11)*
H5	0.4243 (8)	−0.297 (14)	0.9063 (11)	0.040*
H6	0.4421 (10)	−0.503 (11)	0.9622 (13)	0.040*
K2	0.26183 (4)	0.5258 (3)	0.57136 (11)	0.0261 (4)*
C8B	0.1199 (2)	0.7368 (15)	0.5425 (5)	0.0287 (14)*
H7	0.121687	0.632977	0.573185	0.034*
C4B	0.0908 (2)	0.9965 (15)	0.4596 (5)	0.0202 (12)*
C5B	0.1394 (2)	0.9327 (14)	0.4912 (5)	0.0203 (12)*
C6B	0.16072 (19)	1.0451 (13)	0.4679 (5)	0.0177 (12)*
C2B	0.08177 (19)	1.2692 (13)	0.3839 (5)	0.0165 (11)*
N7B	0.15762 (18)	0.7700 (12)	0.5448 (4)	0.0264 (12)*
N9B	0.07808 (19)	0.8688 (13)	0.4910 (5)	0.0271 (12)*
N3B	0.06148 (17)	1.1634 (11)	0.4053 (4)	0.0194 (10)*
N1B	0.12943 (17)	1.2096 (11)	0.4115 (4)	0.0233 (11)*
H8	0.140001	1.275849	0.393370	0.028*
N2B	0.05676 (18)	1.4293 (11)	0.3300 (4)	0.0260 (12)*
H9	0.026789	1.462630	0.309262	0.031*
H10	0.070751	1.498293	0.316299	0.031*
O1B	0.20366 (14)	1.0179 (10)	0.4900 (3)	0.0263 (10)*
O3W	0.22421 (16)	0.2947 (11)	0.6328 (4)	0.0342 (11)*
H11	0.208 (2)	0.490 (5)	0.6063 (15)	0.041*
H12	0.210 (2)	0.096 (6)	0.6068 (15)	0.041*

Geometric parameters (Å, º)

K1—O2W	2.751 (9)	O2W—H5	0.9584 (16)
K1—O2W^i	2.794 (9)	O2W—H6	0.9584 (18)
K1—N3A	2.923 (9)	K2—O1B	2.690 (5)
K1—N3B^ii	2.923 (12)	K2—O1B^v	2.733 (5)
K1—N9B^ii	3.046 (5)	K2—O1B^vi	2.744 (11)
K1—O2W^iii	3.051 (9)	K2—O3W	2.974 (12)
K1—N9B^iv	3.111 (6)	K2—K2^i	3.8405 (1)
K1—N3A^i	3.253 (8)	K2—K2^v	3.8405 (1)
K1—K1^v	3.8405 (1)	K2—K2^vi	4.000 (6)
K1—K1^i	3.8405 (1)	K2—H11	2.72 (10)
K1—H5	2.81 (3)	C8B—N7B	1.342 (18)
C8A—N9A	1.351 (12)	C8B—N9B	1.380 (8)
C8A—N7A	1.39 (3)	C8B—H7	0.9300
C8A—H1	0.9300	C4B—N9B	1.34 (2)
C4A—N3A	1.354 (16)	C4B—N3B	1.366 (13)
C4A—C5A	1.374 (18)	C4B—C5B	1.409 (10)
C4A—N9A	1.38 (2)	C5B—C6B	1.37 (2)
C5A—C6A	1.36 (2)	C5B—N7B	1.381 (16)
C5A—N7A	1.36 (2)	C6B—O1B	1.267 (10)
C6A—O1A	1.311 (16)	C6B—N1B	1.407 (12)
C6A—N1A	1.388 (14)	C2B—N3B	1.292 (19)
C2A—N2A	1.333 (14)	C2B—N2B	1.346 (13)
C2A—N3A	1.34 (2)	C2B—N1B	1.397 (10)
C2A—N1A	1.357 (14)	N1B—H8	0.8600
N7A—H2	0.8600	N2B—H9	0.8600
N2A—H3	0.8600	N2B—H10	0.8600
N2A—H4	0.8600	O3W—H11	0.9584 (11)
O1A—K2	2.626 (4)	O3W—H12	0.9584 (12)
O1A—K2^v	2.682 (4)
O2W—K1—O2W^i	87.7 (3)	K1^v—O2W—H5	100 (4)
O2W—K1—N3A	71.0 (3)	K1^iii—O2W—H5	143 (4)
O2W^i—K1—N3A	117.2 (2)	K1—O2W—H6	170 (2)
O2W—K1—N3B^ii	150.30 (18)	K1^v—O2W—H6	96 (3)
O2W^i—K1—N3B^ii	120.6 (2)	K1^iii—O2W—H6	74 (2)
N3A—K1—N3B^ii	100.3 (4)	H5—O2W—H6	104.5 (6)
O2W—K1—N9B^ii	138.2 (3)	O1A—K2—O1A^i	92.69 (12)
O2W^i—K1—N9B^ii	83.7 (2)	O1A—K2—O1B	168.2 (4)
N3A—K1—N9B^ii	147.5 (4)	O1A^i—K2—O1B	87.28 (14)
N3B^ii—K1—N9B^ii	47.5 (3)	O1A—K2—O1B^v	87.51 (14)
O2W—K1—O2W^iii	83.79 (16)	O1A^i—K2—O1B^v	168.4 (4)
O2W^i—K1—O2W^iii	62.82 (16)	O1B—K2—O1B^v	90.17 (17)
N3A—K1—O2W^iii	154.6 (3)	O1A—K2—O1B^vi	83.0 (3)
N3B^ii—K1—O2W^iii	100.4 (2)	O1A^i—K2—O1B^vi	88.2 (3)
N9B^ii—K1—O2W^iii	55.9 (3)	O1B—K2—O1B^vi	85.2 (2)
O2W—K1—N9B^iv	83.2 (2)	O1B^v—K2—O1B^vi	80.3 (2)
O2W^i—K1—N9B^iv	139.0 (3)	O1A—K2—O3W	82.7 (3)
N3A—K1—N9B^iv	97.28 (19)	O1A^i—K2—O3W	107.7 (3)
N3B^ii—K1—N9B^iv	69.5 (3)	O1B—K2—O3W	108.5 (2)
N9B^ii—K1—N9B^iv	77.18 (13)	O1B^v—K2—O3W	83.9 (3)
O2W^iii—K1—N9B^iv	76.5 (3)	O1B^vi—K2—O3W	159.09 (15)
O2W—K1—N3A^i	121.2 (2)	O1A—K2—K2^i	135.77 (9)
O2W^i—K1—N3A^i	65.6 (3)	O1A^i—K2—K2^i	43.09 (8)
N3A—K1—N3A^i	76.7 (2)	O1B—K2—K2^i	45.37 (11)
N3B^ii—K1—N3A^i	82.1 (3)	O1B^v—K2—K2^i	135.54 (10)
N9B^ii—K1—N3A^i	91.92 (18)	O1B^vi—K2—K2^i	93.51 (8)
O2W^iii—K1—N3A^i	120.7 (2)	O3W—K2—K2^i	107.37 (11)
N9B^iv—K1—N3A^i	149.6 (4)	O1A—K2—K2^v	44.23 (9)
O2W—K1—K1^v	46.63 (18)	O1A^i—K2—K2^v	136.92 (8)
O2W^i—K1—K1^v	134.30 (18)	O1B—K2—K2^v	134.63 (11)
N3A—K1—K1^v	55.51 (13)	O1B^v—K2—K2^v	44.46 (10)
N3B^ii—K1—K1^v	104.60 (11)	O1B^vi—K2—K2^v	86.49 (8)
N9B^ii—K1—K1^v	127.84 (10)	O3W—K2—K2^v	72.63 (11)
O2W^iii—K1—K1^v	104.76 (10)	K2^i—K2—K2^v	180.0
N9B^iv—K1—K1^v	50.66 (10)	O1A—K2—K2^vi	125.1 (3)
N3A^i—K1—K1^v	132.21 (14)	O1A^i—K2—K2^vi	86.9 (2)
O2W—K1—K1^i	133.37 (18)	O1B—K2—K2^vi	43.1 (2)
O2W^i—K1—K1^i	45.70 (18)	O1B^v—K2—K2^vi	83.5 (2)
N3A—K1—K1^i	124.49 (13)	O1B^vi—K2—K2^vi	42.07 (11)
N3B^ii—K1—K1^i	75.40 (11)	O3W—K2—K2^vi	148.70 (10)
N9B^ii—K1—K1^i	52.17 (10)	K2^i—K2—K2^vi	64.51 (5)
O2W^iii—K1—K1^i	75.24 (10)	K2^v—K2—K2^vi	115.50 (5)
N9B^iv—K1—K1^i	129.34 (10)	O1A—K2—H11	101.4 (4)
N3A^i—K1—K1^i	47.79 (14)	O1A^i—K2—H11	105.5 (8)
K1^v—K1—K1^i	180.0	O1B—K2—H11	89.9 (3)
O2W—K1—H5	19.79 (16)	O1B^v—K2—H11	85.8 (8)
O2W^i—K1—H5	84.4 (15)	O1B^vi—K2—H11	165.3 (7)
N3A—K1—H5	56.5 (11)	O3W—K2—H11	18.7 (2)
N3B^ii—K1—H5	153.3 (15)	K2^i—K2—H11	92.9 (5)
N9B^ii—K1—H5	155.5 (10)	K2^v—K2—H11	87.1 (5)
O2W^iii—K1—H5	99.6 (9)	K2^vi—K2—H11	131.5 (3)
N9B^iv—K1—H5	98.4 (10)	N7B—C8B—N9B	114.7 (13)
N3A^i—K1—H5	102.5 (6)	N7B—C8B—H7	122.6
K1^v—K1—H5	52.9 (13)	N9B—C8B—H7	122.6
K1^i—K1—H5	127.1 (13)	N9B—C4B—N3B	125.6 (8)
N9A—C8A—N7A	109.5 (18)	N9B—C4B—C5B	109.6 (9)
N9A—C8A—H1	125.2	N3B—C4B—C5B	124.7 (14)
N7A—C8A—H1	125.2	C6B—C5B—N7B	131.6 (6)
N3A—C4A—C5A	125 (2)	C6B—C5B—C4B	120.1 (10)
N3A—C4A—N9A	124.3 (13)	N7B—C5B—C4B	108.2 (12)
C5A—C4A—N9A	110.3 (13)	O1B—C6B—C5B	129.1 (9)
C6A—C5A—N7A	133.3 (10)	O1B—C6B—N1B	117.1 (12)
C6A—C5A—C4A	120.1 (14)	C5B—C6B—N1B	113.8 (7)
N7A—C5A—C4A	107 (2)	N3B—C2B—N2B	121.1 (6)
O1A—C6A—C5A	127.5 (10)	N3B—C2B—N1B	124.1 (9)
O1A—C6A—N1A	115.4 (17)	N2B—C2B—N1B	114.8 (12)
C5A—C6A—N1A	117.1 (10)	C8B—N7B—C5B	103.7 (7)
N2A—C2A—N3A	115.3 (9)	C4B—N9B—C8B	103.7 (10)
N2A—C2A—N1A	116.0 (16)	C4B—N9B—K1^vii	89.1 (4)
N3A—C2A—N1A	128.6 (11)	C8B—N9B—K1^vii	154.2 (9)
C8A—N9A—C4A	105.9 (14)	C4B—N9B—K1^viii	115.8 (7)
C5A—N7A—C8A	107.7 (8)	C8B—N9B—K1^viii	115.4 (5)
C5A—N7A—H2	126.2	K1^vii—N9B—K1^viii	77.18 (13)
C8A—N7A—H2	126.2	C2B—N3B—C4B	114.8 (8)
C2A—N1A—C6A	117.6 (15)	C2B—N3B—K1^vii	143.7 (4)
C2A—N3A—C4A	111.3 (11)	C4B—N3B—K1^vii	93.8 (9)
C2A—N3A—K1	123.0 (6)	C2B—N1B—C6B	122.4 (12)
C4A—N3A—K1	99.7 (8)	C2B—N1B—H8	118.8
C2A—N3A—K1^v	114.6 (5)	C6B—N1B—H8	118.8
C4A—N3A—K1^v	126.8 (12)	C2B—N2B—H9	120.0
K1—N3A—K1^v	76.7 (2)	C2B—N2B—H10	120.0
C2A—N2A—H3	120.0	H9—N2B—H10	120.0
C2A—N2A—H4	120.0	C6B—O1B—K2	122.4 (7)
H3—N2A—H4	120.0	C6B—O1B—K2^i	114.3 (6)
C6A—O1A—K2	141.0 (9)	K2—O1B—K2^i	90.17 (17)
C6A—O1A—K2^v	108.8 (4)	C6B—O1B—K2^vi	127.5 (8)
K2—O1A—K2^v	92.69 (12)	K2—O1B—K2^vi	94.8 (2)
K1—O2W—K1^v	87.7 (3)	K2^i—O1B—K2^vi	99.7 (2)
K1—O2W—K1^iii	96.21 (16)	K2—O3W—H11	66 (6)
K1^v—O2W—K1^iii	117.18 (15)	K2—O3W—H12	90 (6)
K1—O2W—H5	83.8 (19)	H11—O3W—H12	104.4 (5)
N3A—C4A—C5A—C6A	0.7 (11)	N9B—C4B—C5B—N7B	−2.0 (10)
N9A—C4A—C5A—C6A	179.1 (7)	N3B—C4B—C5B—N7B	178.0 (7)
N3A—C4A—C5A—N7A	−179.3 (6)	N7B—C5B—C6B—O1B	2.3 (17)
N9A—C4A—C5A—N7A	−0.9 (8)	C4B—C5B—C6B—O1B	178.6 (7)
N7A—C5A—C6A—O1A	2.9 (13)	N7B—C5B—C6B—N1B	−178.3 (7)
C4A—C5A—C6A—O1A	−177.1 (5)	C4B—C5B—C6B—N1B	−2.0 (13)
N7A—C5A—C6A—N1A	−179.4 (6)	N9B—C8B—N7B—C5B	−0.3 (9)
C4A—C5A—C6A—N1A	0.6 (10)	C6B—C5B—N7B—C8B	178.0 (10)
N7A—C8A—N9A—C4A	0.2 (9)	C4B—C5B—N7B—C8B	1.4 (8)
N3A—C4A—N9A—C8A	178.8 (6)	N3B—C4B—N9B—C8B	−178.3 (7)
C5A—C4A—N9A—C8A	0.4 (9)	C5B—C4B—N9B—C8B	1.7 (11)
C6A—C5A—N7A—C8A	−179.0 (8)	N3B—C4B—N9B—K1^vii	−21.0 (10)
C4A—C5A—N7A—C8A	1.0 (7)	C5B—C4B—N9B—K1^vii	159.0 (6)
N9A—C8A—N7A—C5A	−0.8 (9)	N3B—C4B—N9B—K1^viii	54.3 (11)
N2A—C2A—N1A—C6A	−176.9 (5)	C5B—C4B—N9B—K1^viii	−125.7 (5)
N3A—C2A—N1A—C6A	−0.2 (10)	N7B—C8B—N9B—C4B	−0.9 (11)
O1A—C6A—N1A—C2A	177.1 (5)	N7B—C8B—N9B—K1^vii	−119 (2)
C5A—C6A—N1A—C2A	−0.9 (8)	N7B—C8B—N9B—K1^viii	126.8 (7)
N2A—C2A—N3A—C4A	178.1 (5)	N2B—C2B—N3B—C4B	178.2 (7)
N1A—C2A—N3A—C4A	1.3 (10)	N1B—C2B—N3B—C4B	2.6 (13)
N2A—C2A—N3A—K1	60.1 (6)	N2B—C2B—N3B—K1^vii	−42.9 (15)
N1A—C2A—N3A—K1	−116.7 (7)	N1B—C2B—N3B—K1^vii	141.4 (6)
N2A—C2A—N3A—K1^v	−29.6 (7)	N9B—C4B—N3B—C2B	179.0 (9)
N1A—C2A—N3A—K1^v	153.6 (5)	C5B—C4B—N3B—C2B	−1.0 (13)
C5A—C4A—N3A—C2A	−1.6 (9)	N9B—C4B—N3B—K1^vii	22.0 (10)
N9A—C4A—N3A—C2A	−179.7 (7)	C5B—C4B—N3B—K1^vii	−158.1 (8)
C5A—C4A—N3A—K1	129.7 (6)	N3B—C2B—N1B—C6B	−4.1 (12)
N9A—C4A—N3A—K1	−48.4 (9)	N2B—C2B—N1B—C6B	−180.0 (6)
C5A—C4A—N3A—K1^v	−149.7 (8)	O1B—C6B—N1B—C2B	−177.0 (7)
N9A—C4A—N3A—K1^v	32.2 (9)	C5B—C6B—N1B—C2B	3.5 (11)
C5A—C6A—O1A—K2	33.1 (14)	C5B—C6B—O1B—K2	23.2 (14)
N1A—C6A—O1A—K2	−144.7 (8)	N1B—C6B—O1B—K2	−156.1 (5)
C5A—C6A—O1A—K2^v	−86.8 (8)	C5B—C6B—O1B—K2^i	−83.6 (9)
N1A—C6A—O1A—K2^v	95.4 (7)	N1B—C6B—O1B—K2^i	97.0 (9)
N9B—C4B—C5B—C6B	−179.1 (9)	C5B—C6B—O1B—K2^vi	150.9 (9)
N3B—C4B—C5B—C6B	0.9 (14)	N1B—C6B—O1B—K2^vi	−28.4 (8)

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+3/2, z−1/2; (viii) 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	0.96 (1)	1.89 (2)	2.833 (10)	167 (4)
N7A—H2···O3W	0.86	1.97	2.828 (7)	174
O3W—H11···N7B	0.96 (1)	1.88 (3)	2.797 (7)	160 (6)
N2A—H3···N3B^iv	0.86	2.19	3.028 (8)	164
N1B—H8···O1A^vi	0.86	2.11	2.962 (16)	171
O3W—H12···N7B^v	0.96 (1)	2.02 (3)	2.924 (7)	157 (7)

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 (1.3GPa_lab)

Crystal data

C10H12K2N10O4	F(000) = 1696
Mr = 414.50	Dx = 1.872 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 36.007 (4) Å	Cell parameters from 5922 reflections
b = 3.68425 (9) Å	θ = 1.5–29.0°
c = 28.377 (7) Å	µ = 0.69 mm^−1
β = 128.63 (3)°	T = 293 K
V = 2940.7 (12) Å^3	Needle, colourless
Z = 8	0.14 × 0.08 × 0.08 mm

Data collection

XtaLAB Synergy R, DW system, HyPix-Arc 150 diffractometer	1177 independent reflections
Radiation source: Rotating-anode X-ray tube, Rigaku (Mo) X-ray Source	953 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.130
Detector resolution: 10.0000 pixels mm^-1	θmax = 29.4°, θmin = 1.5°
ω scans	h = −36→36
Absorption correction: gaussian Absorb-7 (Angel, 2013)	k = −5→4
Tmin = 0.396, Tmax = 0.481	l = −14→14
12356 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)] = 0.056	Hydrogen site location: mixed
wR(F^2) = 0.150	H atoms treated by a mixture of independent and constrained refinement
S = 1.08	w = 1/[σ^2(Fo^2) + (0.062P)^2 + 19.0994P] where P = (Fo^2 + 2Fc^2)/3
1177 reflections	(Δ/σ)max < 0.001
117 parameters	Δρmax = 0.37 e Å^−3
6 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	0.49287 (5)	0.1425 (3)	0.92115 (12)	0.0274 (4)*
C8A	0.3268 (3)	0.019 (2)	0.7973 (7)	0.0441 (19)*
H1	0.308945	0.077008	0.809587	0.053*
C4A	0.3840 (3)	−0.1696 (16)	0.7963 (7)	0.0245 (15)*
C5A	0.3479 (2)	−0.0585 (15)	0.7392 (8)	0.0206 (16)*
C6A	0.3538 (2)	−0.0735 (13)	0.6947 (7)	0.0152 (14)*
C2A	0.4291 (2)	−0.3163 (14)	0.7717 (7)	0.0171 (13)*
N9A	0.3714 (2)	−0.1201 (16)	0.8335 (6)	0.0345 (17)*
N7A	0.3119 (2)	0.0609 (13)	0.7395 (5)	0.0300 (12)*
H2	0.284921	0.146415	0.709106	0.036*
N1A	0.39615 (17)	−0.2181 (11)	0.7126 (4)	0.0206 (10)*
N3A	0.42674 (19)	−0.2995 (12)	0.8166 (5)	0.0202 (13)*
N2A	0.47082 (16)	−0.4303 (11)	0.7866 (4)	0.0249 (11)*
H3	0.493890	−0.486906	0.823390	0.030*
H4	0.474372	−0.446509	0.759413	0.030*
O1A	0.32383 (14)	0.0358 (10)	0.6401 (3)	0.0237 (9)*
O2W	0.45285 (16)	−0.3468 (11)	0.9468 (4)	0.0299 (10)*
H5	0.4240 (8)	−0.320 (15)	0.9063 (9)	0.036*
H6	0.4442 (10)	−0.497 (12)	0.9662 (12)	0.036*
K2	0.26008 (4)	0.5265 (3)	0.57210 (11)	0.0242 (4)*
C8B	0.1199 (2)	0.7293 (14)	0.5426 (5)	0.0243 (13)*
H7	0.121913	0.622841	0.573856	0.029*
C4B	0.09069 (19)	0.9879 (15)	0.4585 (5)	0.0183 (11)*
C5B	0.13930 (19)	0.9308 (13)	0.4910 (5)	0.0181 (11)*
C6B	0.16100 (18)	1.0431 (13)	0.4657 (5)	0.0157 (11)*
C2B	0.08150 (19)	1.2617 (14)	0.3812 (5)	0.0170 (11)*
N7B	0.15764 (17)	0.7666 (12)	0.5447 (4)	0.0229 (11)*
N9B	0.07777 (18)	0.8572 (13)	0.4915 (5)	0.0242 (11)*
N3B	0.06113 (17)	1.1568 (11)	0.4041 (4)	0.0182 (10)*
N1B	0.12910 (16)	1.2039 (11)	0.4090 (4)	0.0208 (10)*
H8	0.139651	1.271015	0.390285	0.025*
N2B	0.05609 (17)	1.4246 (11)	0.3266 (4)	0.0221 (10)*
H9	0.026100	1.460463	0.306419	0.027*
H10	0.069920	1.492459	0.311951	0.027*
O1B	0.20378 (14)	1.0199 (10)	0.4884 (3)	0.0237 (9)*
O3W	0.22362 (15)	0.2886 (11)	0.6341 (4)	0.0305 (10)*
H11	0.208 (2)	0.460 (9)	0.6015 (12)	0.037*
H12	0.2070 (17)	0.065 (5)	0.615 (2)	0.037*

Geometric parameters (Å, º)

K1—O2W	2.676 (9)	O2W—H5	0.9584 (19)
K1—O2W^i	2.730 (9)	O2W—H6	0.9584 (17)
K1—N3A	2.881 (9)	K2—O1B	2.654 (5)
K1—N3B^ii	2.883 (12)	K2—O1B^v	2.688 (5)
K1—N9B^iii	3.017 (5)	K2—O1B^vi	2.730 (12)
K1—N9B^ii	3.018 (5)	K2—O3W	2.910 (12)
K1—O2W^iv	3.048 (10)	K2—N7B	3.378 (9)
K1—N3A^i	3.143 (8)	K2—K2^v	3.6842 (1)
K1—K1^v	3.6842 (1)	K2—K2^i	3.6843 (1)
K1—K1^i	3.6843 (1)	K2—H11	2.48 (8)
K1—H5	2.82 (3)	C8B—N7B	1.330 (17)
C8A—N9A	1.355 (11)	C8B—N9B	1.370 (8)
C8A—N7A	1.38 (3)	C8B—H7	0.9300
C8A—H1	0.9300	C4B—N3B	1.361 (13)
C4A—N3A	1.349 (16)	C4B—N9B	1.37 (2)
C4A—C5A	1.362 (18)	C4B—C5B	1.394 (9)
C4A—N9A	1.40 (3)	C5B—N7B	1.367 (16)
C5A—N7A	1.38 (2)	C5B—C6B	1.41 (2)
C5A—C6A	1.40 (2)	C6B—O1B	1.248 (10)
C6A—O1A	1.281 (15)	C6B—N1B	1.396 (11)
C6A—N1A	1.378 (14)	C2B—N3B	1.31 (2)
C2A—N3A	1.33 (2)	C2B—N2B	1.352 (13)
C2A—N2A	1.349 (14)	C2B—N1B	1.384 (10)
C2A—N1A	1.366 (15)	N1B—H8	0.8600
N7A—H2	0.8600	N2B—H9	0.8600
N2A—H3	0.8600	N2B—H10	0.8600
N2A—H4	0.8600	O3W—H11	0.9584 (12)
O1A—K2	2.594 (4)	O3W—H12	0.9584 (13)
O1A—K2^v	2.642 (4)
O2W—K1—O2W^i	85.9 (3)	K1^iv—O2W—H5	146 (4)
O2W—K1—N3A	70.1 (4)	K1—O2W—H6	165 (2)
O2W^i—K1—N3A	115.4 (2)	K1^v—O2W—H6	100 (3)
O2W—K1—N3B^ii	151.47 (18)	K1^iv—O2W—H6	68 (2)
O2W^i—K1—N3B^ii	121.0 (2)	H5—O2W—H6	104.5 (6)
N3A—K1—N3B^ii	102.4 (4)	O1A—K2—O1A^i	89.43 (12)
O2W—K1—N9B^iii	84.5 (2)	O1A—K2—O1B	165.8 (4)
O2W^i—K1—N9B^iii	136.9 (3)	O1A^i—K2—O1B	89.83 (14)
N3A—K1—N9B^iii	100.43 (19)	O1A—K2—O1B^v	90.13 (14)
N3B^ii—K1—N9B^iii	69.5 (3)	O1A^i—K2—O1B^v	166.0 (4)
O2W—K1—N9B^ii	136.6 (3)	O1B—K2—O1B^v	87.20 (17)
O2W^i—K1—N9B^ii	83.6 (2)	O1A—K2—O1B^vi	82.9 (3)
N3A—K1—N9B^ii	150.6 (4)	O1A^i—K2—O1B^vi	88.0 (3)
N3B^ii—K1—N9B^ii	48.5 (3)	O1B—K2—O1B^vi	83.0 (2)
N9B^iii—K1—N9B^ii	75.25 (12)	O1B^v—K2—O1B^vi	78.1 (2)
O2W—K1—O2W^iv	82.70 (15)	O1A—K2—O3W	82.2 (3)
O2W^i—K1—O2W^iv	62.75 (15)	O1A^i—K2—O3W	106.7 (3)
N3A—K1—O2W^iv	152.8 (4)	O1B—K2—O3W	111.5 (2)
N3B^ii—K1—O2W^iv	100.6 (2)	O1B^v—K2—O3W	87.1 (3)
N9B^iii—K1—O2W^iv	74.3 (3)	O1B^vi—K2—O3W	158.87 (14)
N9B^ii—K1—O2W^iv	55.2 (3)	O1A—K2—N7B	133.3 (3)
O2W—K1—N3A^i	118.6 (2)	O1A^i—K2—N7B	108.0 (2)
O2W^i—K1—N3A^i	65.5 (3)	O1B—K2—N7B	60.1 (3)
N3A—K1—N3A^i	75.3 (2)	O1B^v—K2—N7B	82.3 (2)
N3B^ii—K1—N3A^i	84.1 (3)	O1B^vi—K2—N7B	138.8 (2)
N9B^iii—K1—N3A^i	151.8 (4)	O3W—K2—N7B	51.5 (2)
N9B^ii—K1—N3A^i	94.73 (17)	O1A—K2—K2^v	45.81 (9)
O2W^iv—K1—N3A^i	121.7 (2)	O1A^i—K2—K2^v	135.24 (8)
O2W—K1—K1^v	47.65 (18)	O1B—K2—K2^v	133.22 (11)
O2W^i—K1—K1^v	133.57 (19)	O1B^v—K2—K2^v	46.02 (10)
N3A—K1—K1^v	55.59 (13)	O1B^vi—K2—K2^v	86.40 (8)
N3B^ii—K1—K1^v	104.86 (11)	O3W—K2—K2^v	72.47 (11)
N9B^iii—K1—K1^v	52.39 (10)	N7B—K2—K2^v	105.18 (9)
N9B^ii—K1—K1^v	127.64 (10)	O1A—K2—K2^i	134.18 (8)
O2W^iv—K1—K1^v	104.30 (9)	O1A^i—K2—K2^i	44.76 (8)
N3A^i—K1—K1^v	130.86 (14)	O1B—K2—K2^i	46.78 (11)
O2W—K1—K1^i	132.35 (18)	O1B^v—K2—K2^i	133.98 (10)
O2W^i—K1—K1^i	46.43 (19)	O1B^vi—K2—K2^i	93.60 (8)
N3A—K1—K1^i	124.41 (13)	O3W—K2—K2^i	107.53 (11)
N3B^ii—K1—K1^i	75.14 (11)	N7B—K2—K2^i	74.82 (9)
N9B^iii—K1—K1^i	127.61 (10)	K2^v—K2—K2^i	180.0
N9B^ii—K1—K1^i	52.36 (10)	O1A—K2—H11	100.5 (7)
O2W^iv—K1—K1^i	75.70 (9)	O1A^i—K2—H11	108.5 (9)
N3A^i—K1—K1^i	49.14 (14)	O1B—K2—H11	93.2 (7)
K1^v—K1—K1^i	180.0	O1B^v—K2—H11	85.3 (9)
O2W—K1—H5	19.9 (2)	O1B^vi—K2—H11	163.1 (9)
O2W^i—K1—H5	84.0 (14)	O3W—K2—H11	18.4 (6)
N3A—K1—H5	54.5 (10)	N7B—K2—H11	33.2 (6)
N3B^ii—K1—H5	153.3 (14)	K2^v—K2—H11	84.3 (9)
N9B^iii—K1—H5	99.4 (10)	K2^i—K2—H11	95.7 (9)
N9B^ii—K1—H5	154.5 (9)	N7B—C8B—N9B	115.9 (13)
O2W^iv—K1—H5	99.4 (8)	N7B—C8B—H7	122.1
N3A^i—K1—H5	100.2 (6)	N9B—C8B—H7	122.1
K1^v—K1—H5	52.7 (13)	N3B—C4B—N9B	125.4 (8)
K1^i—K1—H5	127.3 (13)	N3B—C4B—C5B	126.1 (14)
N9A—C8A—N7A	110.0 (19)	N9B—C4B—C5B	108.5 (9)
N9A—C8A—H1	125.0	N7B—C5B—C4B	109.7 (12)
N7A—C8A—H1	125.0	N7B—C5B—C6B	131.4 (6)
N3A—C4A—C5A	127 (2)	C4B—C5B—C6B	118.9 (10)
N3A—C4A—N9A	123.1 (13)	O1B—C6B—N1B	119.1 (12)
C5A—C4A—N9A	110.0 (14)	O1B—C6B—C5B	127.8 (9)
C4A—C5A—N7A	107 (2)	N1B—C6B—C5B	113.0 (7)
C4A—C5A—C6A	119.4 (15)	N3B—C2B—N2B	120.9 (6)
N7A—C5A—C6A	133.6 (10)	N3B—C2B—N1B	123.4 (9)
O1A—C6A—N1A	118.0 (18)	N2B—C2B—N1B	115.7 (12)
O1A—C6A—C5A	126.0 (10)	C8B—N7B—C5B	103.1 (7)
N1A—C6A—C5A	115.9 (10)	C8B—N7B—K2	157.2 (4)
N3A—C2A—N2A	115.9 (9)	C5B—N7B—K2	94.0 (7)
N3A—C2A—N1A	129.6 (11)	C4B—N9B—C8B	102.8 (9)
N2A—C2A—N1A	114.3 (16)	C4B—N9B—K1^vii	113.5 (6)
C8A—N9A—C4A	105.5 (14)	C8B—N9B—K1^vii	119.0 (5)
C5A—N7A—C8A	107.6 (8)	C4B—N9B—K1^viii	88.2 (3)
C5A—N7A—H2	126.2	C8B—N9B—K1^viii	154.8 (9)
C8A—N7A—H2	126.2	K1^vii—N9B—K1^viii	75.25 (12)
C2A—N1A—C6A	117.9 (15)	C2B—N3B—C4B	114.6 (8)
C2A—N3A—C4A	110.2 (11)	C2B—N3B—K1^viii	144.2 (4)
C2A—N3A—K1	120.5 (6)	C4B—N3B—K1^viii	94.1 (9)
C4A—N3A—K1	103.2 (8)	C2B—N1B—C6B	123.9 (12)
C2A—N3A—K1^v	114.2 (5)	C2B—N1B—H8	118.0
C4A—N3A—K1^v	128.7 (12)	C6B—N1B—H8	118.0
K1—N3A—K1^v	75.3 (2)	C2B—N2B—H9	120.0
C2A—N2A—H3	120.0	C2B—N2B—H10	120.0
C2A—N2A—H4	120.0	H9—N2B—H10	120.0
H3—N2A—H4	120.0	C6B—O1B—K2	121.1 (7)
C6A—O1A—K2	143.6 (9)	C6B—O1B—K2^i	114.6 (6)
C6A—O1A—K2^v	110.6 (4)	K2—O1B—K2^i	87.20 (17)
K2—O1A—K2^v	89.43 (12)	C6B—O1B—K2^vi	126.8 (8)
K1—O2W—K1^v	85.9 (3)	K2—O1B—K2^vi	97.0 (2)
K1—O2W—K1^iv	97.30 (15)	K2^i—O1B—K2^vi	101.9 (2)
K1^v—O2W—K1^iv	117.25 (15)	K2—O3W—H11	55 (5)
K1—O2W—H5	88.3 (19)	K2—O3W—H12	107 (5)
K1^v—O2W—H5	96 (4)	H11—O3W—H12	104.4 (5)
N3A—C4A—C5A—N7A	−178.5 (6)	N7B—C5B—C6B—O1B	−1.1 (15)
N9A—C4A—C5A—N7A	−0.3 (7)	C4B—C5B—C6B—O1B	178.7 (7)
N3A—C4A—C5A—C6A	−0.2 (10)	N7B—C5B—C6B—N1B	−179.7 (7)
N9A—C4A—C5A—C6A	177.9 (6)	C4B—C5B—C6B—N1B	0.1 (11)
C4A—C5A—C6A—O1A	−176.9 (5)	N9B—C8B—N7B—C5B	−0.2 (8)
N7A—C5A—C6A—O1A	0.8 (11)	N9B—C8B—N7B—K2	−137.9 (15)
C4A—C5A—C6A—N1A	2.7 (8)	C4B—C5B—N7B—C8B	0.3 (8)
N7A—C5A—C6A—N1A	−179.6 (5)	C6B—C5B—N7B—C8B	−179.8 (9)
N7A—C8A—N9A—C4A	−0.8 (8)	C4B—C5B—N7B—K2	165.2 (6)
N3A—C4A—N9A—C8A	178.9 (5)	C6B—C5B—N7B—K2	−15.0 (9)
C5A—C4A—N9A—C8A	0.7 (8)	N3B—C4B—N9B—C8B	−177.6 (7)
C4A—C5A—N7A—C8A	−0.2 (7)	C5B—C4B—N9B—C8B	0.3 (10)
C6A—C5A—N7A—C8A	−178.1 (7)	N3B—C4B—N9B—K1^vii	52.6 (10)
N9A—C8A—N7A—C5A	0.6 (8)	C5B—C4B—N9B—K1^vii	−129.6 (5)
N3A—C2A—N1A—C6A	1.1 (9)	N3B—C4B—N9B—K1^viii	−20.5 (9)
N2A—C2A—N1A—C6A	−175.4 (5)	C5B—C4B—N9B—K1^viii	157.3 (6)
O1A—C6A—N1A—C2A	176.5 (5)	N7B—C8B—N9B—C4B	−0.1 (10)
C5A—C6A—N1A—C2A	−3.1 (7)	N7B—C8B—N9B—K1^vii	126.3 (7)
N2A—C2A—N3A—C4A	177.8 (4)	N7B—C8B—N9B—K1^viii	−114 (2)
N1A—C2A—N3A—C4A	1.3 (9)	N2B—C2B—N3B—C4B	178.3 (6)
N2A—C2A—N3A—K1	57.9 (6)	N1B—C2B—N3B—C4B	0.8 (12)
N1A—C2A—N3A—K1	−118.5 (6)	N2B—C2B—N3B—K1^viii	−41.7 (15)
N2A—C2A—N3A—K1^v	−28.7 (7)	N1B—C2B—N3B—K1^viii	140.9 (6)
N1A—C2A—N3A—K1^v	154.9 (5)	N9B—C4B—N3B—C2B	179.4 (9)
C5A—C4A—N3A—C2A	−1.8 (9)	C5B—C4B—N3B—C2B	2.0 (13)
N9A—C4A—N3A—C2A	−179.7 (6)	N9B—C4B—N3B—K1^viii	21.5 (9)
C5A—C4A—N3A—K1	128.1 (7)	C5B—C4B—N3B—K1^viii	−155.9 (8)
N9A—C4A—N3A—K1	−49.8 (9)	N3B—C2B—N1B—C6B	−3.1 (12)
C5A—C4A—N3A—K1^v	−150.4 (8)	N2B—C2B—N1B—C6B	179.3 (6)
N9A—C4A—N3A—K1^v	31.7 (9)	O1B—C6B—N1B—C2B	−176.3 (7)
N1A—C6A—O1A—K2	−144.5 (9)	C5B—C6B—N1B—C2B	2.4 (10)
C5A—C6A—O1A—K2	35.0 (13)	N1B—C6B—O1B—K2	−157.2 (5)
N1A—C6A—O1A—K2^v	96.0 (7)	C5B—C6B—O1B—K2	24.3 (12)
C5A—C6A—O1A—K2^v	−84.5 (7)	N1B—C6B—O1B—K2^i	100.5 (9)
N3B—C4B—C5B—N7B	177.4 (8)	C5B—C6B—O1B—K2^i	−78.0 (8)
N9B—C4B—C5B—N7B	−0.4 (10)	N1B—C6B—O1B—K2^vi	−28.2 (8)
N3B—C4B—C5B—C6B	−2.4 (13)	C5B—C6B—O1B—K2^vi	153.3 (8)
N9B—C4B—C5B—C6B	179.8 (8)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N9A	0.96 (1)	1.87 (2)	2.804 (10)	163 (5)
N7A—H2···O3W	0.86	1.95	2.807 (7)	172
O3W—H11···N7B	0.96 (1)	1.88 (4)	2.766 (7)	152 (7)
N2A—H3···N3B^iii	0.86	2.14	2.974 (8)	164
N1B—H8···O1A^vi	0.86	2.10	2.946 (16)	170
O3W—H12···N7B^v	0.96 (1)	1.99 (2)	2.872 (7)	153 (3)

Symmetry codes: (iii) 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 (3.2GPa_lab)

Crystal data

C10H12K2N10O4	F(000) = 1696
Mr = 414.50	Dx = 2.009 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 35.487 (6) Å	Cell parameters from 5605 reflections
b = 3.48553 (12) Å	θ = 1.5–28.5°
c = 28.117 (9) Å	µ = 0.74 mm^−1
β = 128.00 (4)°	T = 293 K
V = 2740.7 (15) Å^3	Needle, colourless
Z = 8	0.14 × 0.08 × 0.08 mm

Data collection

XtaLAB Synergy R, DW system, HyPix-Arc 150 diffractometer	1108 independent reflections
Radiation source: Rotating-anode X-ray tube, Rigaku (Mo) X-ray Source	893 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.160
Detector resolution: 10.0000 pixels mm^-1	θmax = 29.7°, θmin = 1.5°
ω scans	h = −35→35
Absorption correction: gaussian Absorb-7 (Angel, 2013)	k = −4→4
Tmin = 0.397, Tmax = 0.481	l = −15→15
11308 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)] = 0.056	Hydrogen site location: mixed
wR(F^2) = 0.150	H atoms treated by a mixture of independent and constrained refinement
S = 1.09	w = 1/[σ^2(Fo^2) + (0.0678P)^2 + 14.1008P] where P = (Fo^2 + 2Fc^2)/3
1108 reflections	(Δ/σ)max < 0.001
117 parameters	Δρmax = 0.43 e Å^−3
6 restraints	Δρmin = −0.55 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	0.49336 (5)	0.1436 (3)	0.92086 (11)	0.0222 (4)*
C8A	0.3240 (3)	0.0130 (19)	0.7980 (7)	0.0387 (17)*
H1	0.305534	0.074171	0.810009	0.046*
C4A	0.3823 (3)	−0.1793 (16)	0.7997 (7)	0.0200 (14)*
C5A	0.3458 (2)	−0.0705 (15)	0.7401 (8)	0.0189 (16)*
C6A	0.3524 (2)	−0.0831 (13)	0.6971 (7)	0.0133 (14)*
C2A	0.4285 (2)	−0.3250 (14)	0.7745 (6)	0.0147 (13)*
N9A	0.3690 (2)	−0.1275 (16)	0.8346 (6)	0.0312 (16)*
N7A	0.3095 (2)	0.0528 (13)	0.7396 (5)	0.0259 (11)*
H2	0.282375	0.139709	0.708858	0.031*
N1A	0.39524 (17)	−0.2273 (12)	0.7147 (4)	0.0180 (10)*
N3A	0.4256 (2)	−0.3112 (12)	0.8186 (5)	0.0183 (12)*
N2A	0.47098 (16)	−0.4368 (11)	0.7882 (4)	0.0208 (10)*
H3	0.494615	−0.494829	0.824756	0.025*
H4	0.474140	−0.449220	0.760269	0.025*
O1A	0.32292 (14)	0.0339 (10)	0.6418 (3)	0.0213 (9)*
O2W	0.45284 (16)	−0.3422 (11)	0.9476 (4)	0.0268 (10)*
H5	0.4238 (8)	−0.292 (15)	0.9081 (12)	0.032*
H6	0.4436 (11)	−0.515 (12)	0.9653 (13)	0.032*
K2	0.25792 (5)	0.5282 (3)	0.57209 (11)	0.0219 (4)*
C8B	0.1203 (2)	0.7223 (14)	0.5432 (5)	0.0211 (12)*
H7	0.122226	0.618581	0.575051	0.025*
C4B	0.0910 (2)	0.9818 (15)	0.4577 (5)	0.0143 (11)*
C5B	0.1401 (2)	0.9257 (14)	0.4888 (5)	0.0150 (11)*
C6B	0.1611 (2)	1.0420 (13)	0.4626 (5)	0.0139 (11)*
C2B	0.0812 (2)	1.2570 (14)	0.3780 (5)	0.0128 (10)*
N7B	0.15863 (18)	0.7633 (12)	0.5442 (4)	0.0206 (10)*
N9B	0.07818 (18)	0.8483 (13)	0.4904 (4)	0.0187 (10)*
N3B	0.06075 (17)	1.1503 (12)	0.4023 (4)	0.0152 (9)*
N1B	0.12916 (16)	1.1993 (11)	0.4053 (4)	0.0175 (10)*
H8	0.139695	1.263570	0.385834	0.021*
N2B	0.05544 (17)	1.4226 (11)	0.3228 (4)	0.0189 (10)*
H9	0.025268	1.459852	0.303098	0.023*
H10	0.069199	1.490779	0.307522	0.023*
O1B	0.20440 (14)	1.0206 (10)	0.4846 (3)	0.0221 (9)*
O3W	0.22326 (16)	0.2838 (12)	0.6359 (4)	0.0288 (10)*
H11	0.2043 (18)	0.500 (7)	0.6120 (15)	0.035*
H12	0.2151 (19)	0.089 (9)	0.6070 (12)	0.035*

Geometric parameters (Å, º)

K1—O2W	2.614 (9)	O2W—H5	0.9584 (17)
K1—O2W^i	2.679 (9)	O2W—H6	0.9584 (18)
K1—N3B^ii	2.836 (12)	K2—O1B	2.618 (5)
K1—N3A	2.836 (8)	K2—O1B^vi	2.642 (11)
K1—N9B^iii	2.929 (5)	K2—O1B^v	2.653 (5)
K1—N9B^ii	2.962 (5)	K2—O3W	2.859 (12)
K1—O2W^iv	3.018 (9)	K2—N7B	3.209 (10)
K1—N3A^i	3.024 (7)	K2—K2^v	3.4855 (1)
K1—K1^i	3.4855 (1)	K2—K2^i	3.4855 (1)
K1—K1^v	3.4855 (1)	K2—H11	2.74 (8)
K1—H5	2.73 (3)	K2—H12	2.73 (7)
C8A—N9A	1.350 (11)	C8B—N7B	1.348 (17)
C8A—N7A	1.39 (2)	C8B—N9B	1.378 (8)
C8A—H1	0.9300	C8B—H7	0.9300
C4A—N9A	1.33 (2)	C4B—N9B	1.34 (2)
C4A—N3A	1.361 (16)	C4B—N3B	1.365 (13)
C4A—C5A	1.399 (18)	C4B—C5B	1.402 (10)
C5A—N7A	1.35 (2)	C5B—N7B	1.384 (16)
C5A—C6A	1.37 (3)	C5B—C6B	1.39 (2)
C6A—O1A	1.295 (16)	C6B—O1B	1.258 (10)
C6A—N1A	1.372 (14)	C6B—N1B	1.392 (11)
C2A—N3A	1.31 (2)	C2B—N3B	1.321 (19)
C2A—N2A	1.364 (15)	C2B—N2B	1.352 (13)
C2A—N1A	1.376 (15)	C2B—N1B	1.384 (10)
N7A—H2	0.8600	N1B—H8	0.8600
N2A—H3	0.8600	N2B—H9	0.8600
N2A—H4	0.8600	N2B—H10	0.8600
O1A—K2	2.562 (4)	O3W—H11	0.9584 (11)
O1A—K2^v	2.589 (4)	O3W—H12	0.9584 (13)
O2W—K1—O2W^i	82.4 (3)	O1A—K2—O1A^i	85.16 (11)
O2W—K1—N3B^ii	153.20 (17)	O1A—K2—O1B	161.9 (4)
O2W^i—K1—N3B^ii	122.8 (2)	O1A^i—K2—O1B	93.32 (15)
O2W—K1—N3A	69.9 (4)	O1A—K2—O1B^vi	82.3 (3)
O2W^i—K1—N3A	113.1 (2)	O1A^i—K2—O1B^vi	87.4 (3)
N3B^ii—K1—N3A	103.9 (4)	O1B—K2—O1B^vi	79.6 (2)
O2W—K1—N9B^iii	87.1 (2)	O1A—K2—O1B^v	93.12 (15)
O2W^i—K1—N9B^iii	135.5 (3)	O1A^i—K2—O1B^v	162.1 (4)
N3B^ii—K1—N9B^iii	68.6 (3)	O1B—K2—O1B^v	82.80 (19)
N3A—K1—N9B^iii	103.36 (19)	O1B^vi—K2—O1B^v	74.7 (2)
O2W—K1—N9B^ii	135.4 (3)	O1A—K2—O3W	81.5 (3)
O2W^i—K1—N9B^ii	85.3 (2)	O1A^i—K2—O3W	104.8 (3)
N3B^ii—K1—N9B^ii	48.8 (3)	O1B—K2—O3W	116.2 (2)
N3A—K1—N9B^ii	152.4 (5)	O1B^vi—K2—O3W	158.79 (14)
N9B^iii—K1—N9B^ii	72.55 (11)	O1B^v—K2—O3W	92.5 (3)
O2W—K1—O2W^iv	80.86 (15)	O1A—K2—N7B	134.0 (3)
O2W^i—K1—O2W^iv	63.03 (14)	O1A^i—K2—N7B	110.1 (2)
N3B^ii—K1—O2W^iv	101.4 (2)	O1B—K2—N7B	63.3 (3)
N3A—K1—O2W^iv	150.7 (4)	O1B^vi—K2—N7B	139.1 (2)
N9B^iii—K1—O2W^iv	72.6 (3)	O1B^v—K2—N7B	83.8 (2)
N9B^ii—K1—O2W^iv	55.6 (3)	O3W—K2—N7B	53.0 (2)
O2W—K1—N3A^i	115.1 (2)	O1A—K2—K2^v	47.74 (8)
O2W^i—K1—N3A^i	66.2 (4)	O1A^i—K2—K2^v	132.90 (8)
N3B^ii—K1—N3A^i	86.1 (3)	O1B—K2—K2^v	130.97 (11)
N3A—K1—N3A^i	72.9 (2)	O1B^vi—K2—K2^v	86.30 (8)
N9B^iii—K1—N3A^i	153.1 (4)	O1B^v—K2—K2^v	48.17 (11)
N9B^ii—K1—N3A^i	98.16 (17)	O3W—K2—K2^v	72.67 (11)
O2W^iv—K1—N3A^i	123.6 (3)	N7B—K2—K2^v	104.79 (9)
O2W—K1—K1^i	130.38 (17)	O1A—K2—K2^i	132.26 (8)
O2W^i—K1—K1^i	48.01 (18)	O1A^i—K2—K2^i	47.10 (8)
N3B^ii—K1—K1^i	75.33 (11)	O1B—K2—K2^i	49.03 (11)
N3A—K1—K1^i	123.98 (12)	O1B^vi—K2—K2^i	93.70 (8)
N9B^iii—K1—K1^i	125.83 (9)	O1B^v—K2—K2^i	131.83 (11)
N9B^ii—K1—K1^i	53.28 (9)	O3W—K2—K2^i	107.34 (11)
O2W^iv—K1—K1^i	76.74 (9)	N7B—K2—K2^i	75.21 (9)
N3A^i—K1—K1^i	51.07 (13)	K2^v—K2—K2^i	180.0
O2W—K1—K1^v	49.63 (17)	O1A—K2—H11	100.8 (3)
O2W^i—K1—K1^v	131.99 (18)	O1A^i—K2—H11	103.5 (8)
N3B^ii—K1—K1^v	104.67 (11)	O1B—K2—H11	97.1 (3)
N3A—K1—K1^v	56.02 (12)	O1B^vi—K2—H11	168.8 (8)
N9B^iii—K1—K1^v	54.17 (9)	O1B^v—K2—H11	94.3 (8)
N9B^ii—K1—K1^v	126.72 (9)	O3W—K2—H11	19.56 (12)
O2W^iv—K1—K1^v	103.26 (9)	N7B—K2—H11	34.4 (3)
N3A^i—K1—K1^v	128.93 (13)	K2^v—K2—H11	88.0 (5)
K1^i—K1—K1^v	180.0	K2^i—K2—H11	92.0 (5)
O2W—K1—H5	20.5 (2)	O1A—K2—H12	77.6 (9)
O2W^i—K1—H5	79.1 (15)	O1A^i—K2—H12	122.9 (4)
N3B^ii—K1—H5	156.1 (15)	O1B—K2—H12	117.6 (9)
N3A—K1—H5	54.7 (11)	O1B^vi—K2—H12	141.3 (4)
N9B^iii—K1—H5	103.7 (9)	O1B^v—K2—H12	73.7 (3)
N9B^ii—K1—H5	152.8 (11)	O3W—K2—H12	19.57 (10)
O2W^iv—K1—H5	97.3 (9)	N7B—K2—H12	57.4 (8)
N3A^i—K1—H5	95.7 (6)	K2^v—K2—H12	55.9 (5)
K1^i—K1—H5	123.8 (13)	K2^i—K2—H12	124.1 (5)
K1^v—K1—H5	56.2 (13)	H11—K2—H12	32.1 (5)
N9A—C8A—N7A	110.0 (19)	N7B—C8B—N9B	113.7 (12)
N9A—C8A—H1	125.0	N7B—C8B—H7	123.2
N7A—C8A—H1	125.0	N9B—C8B—H7	123.2
N9A—C4A—N3A	125.7 (12)	N9B—C4B—N3B	125.1 (8)
N9A—C4A—C5A	110.9 (13)	N9B—C4B—C5B	109.9 (9)
N3A—C4A—C5A	123 (2)	N3B—C4B—C5B	125.0 (14)
N7A—C5A—C6A	133.1 (10)	N7B—C5B—C6B	132.5 (6)
N7A—C5A—C4A	106 (2)	N7B—C5B—C4B	107.9 (12)
C6A—C5A—C4A	121.0 (14)	C6B—C5B—C4B	119.6 (10)
O1A—C6A—C5A	126.9 (11)	O1B—C6B—C5B	127.9 (9)
O1A—C6A—N1A	116.4 (18)	O1B—C6B—N1B	118.0 (12)
C5A—C6A—N1A	116.7 (10)	C5B—C6B—N1B	114.2 (7)
N3A—C2A—N2A	117.5 (9)	N3B—C2B—N2B	120.9 (7)
N3A—C2A—N1A	130.0 (11)	N3B—C2B—N1B	123.6 (9)
N2A—C2A—N1A	112.5 (16)	N2B—C2B—N1B	115.5 (12)
C4A—N9A—C8A	106.0 (15)	C8B—N7B—C5B	104.2 (7)
C5A—N7A—C8A	107.2 (8)	C8B—N7B—K2	156.7 (4)
C5A—N7A—H2	126.4	C5B—N7B—K2	94.0 (7)
C8A—N7A—H2	126.4	C4B—N9B—C8B	104.4 (9)
C6A—N1A—C2A	117.1 (15)	C4B—N9B—K1^vii	112.9 (6)
C2A—N3A—C4A	111.8 (11)	C8B—N9B—K1^vii	121.4 (5)
C2A—N3A—K1	118.1 (6)	C4B—N9B—K1^viii	88.5 (3)
C4A—N3A—K1	104.8 (8)	C8B—N9B—K1^viii	152.9 (9)
C2A—N3A—K1^v	113.5 (5)	K1^vii—N9B—K1^viii	72.55 (11)
C4A—N3A—K1^v	129.0 (12)	C2B—N3B—C4B	114.5 (8)
K1—N3A—K1^v	72.9 (2)	C2B—N3B—K1^viii	145.0 (3)
C2A—N2A—H3	120.0	C4B—N3B—K1^viii	93.3 (9)
C2A—N2A—H4	120.0	C2B—N1B—C6B	123.0 (12)
H3—N2A—H4	120.0	C2B—N1B—H8	118.5
C6A—O1A—K2	144.3 (9)	C6B—N1B—H8	118.5
C6A—O1A—K2^v	112.3 (4)	C2B—N2B—H9	120.0
K2—O1A—K2^v	85.16 (11)	C2B—N2B—H10	120.0
K1—O2W—K1^v	82.4 (3)	H9—N2B—H10	120.0
K1—O2W—K1^iv	99.14 (15)	C6B—O1B—K2	117.4 (7)
K1^v—O2W—K1^iv	116.97 (14)	C6B—O1B—K2^vi	128.9 (8)
K1—O2W—H5	86.3 (19)	K2—O1B—K2^vi	100.4 (2)
K1^v—O2W—H5	100 (4)	C6B—O1B—K2^i	112.1 (6)
K1^iv—O2W—H5	143 (4)	K2—O1B—K2^i	82.80 (19)
K1—O2W—H6	169 (2)	K2^vi—O1B—K2^i	105.3 (2)
K1^v—O2W—H6	98 (3)	K2—O3W—H11	73 (4)
K1^iv—O2W—H6	71 (2)	K2—O3W—H12	73 (4)
H5—O2W—H6	104.5 (6)	H11—O3W—H12	104.4 (5)
N9A—C4A—C5A—N7A	0.3 (7)	N7B—C5B—C6B—O1B	0.9 (15)
N3A—C4A—C5A—N7A	−178.3 (5)	C4B—C5B—C6B—O1B	178.5 (6)
N9A—C4A—C5A—C6A	177.0 (6)	N7B—C5B—C6B—N1B	−179.1 (7)
N3A—C4A—C5A—C6A	−1.6 (9)	C4B—C5B—C6B—N1B	−1.6 (11)
N7A—C5A—C6A—O1A	0.8 (11)	N9B—C8B—N7B—C5B	0.0 (8)
C4A—C5A—C6A—O1A	−174.9 (5)	N9B—C8B—N7B—K2	−139.8 (14)
N7A—C5A—C6A—N1A	179.3 (5)	C6B—C5B—N7B—C8B	179.1 (9)
C4A—C5A—C6A—N1A	3.6 (8)	C4B—C5B—N7B—C8B	1.3 (7)
N3A—C4A—N9A—C8A	178.8 (5)	C6B—C5B—N7B—K2	−15.7 (9)
C5A—C4A—N9A—C8A	0.2 (8)	C4B—C5B—N7B—K2	166.5 (5)
N7A—C8A—N9A—C4A	−0.7 (8)	N3B—C4B—N9B—C8B	−177.3 (7)
C6A—C5A—N7A—C8A	−176.8 (7)	C5B—C4B—N9B—C8B	2.2 (10)
C4A—C5A—N7A—C8A	−0.7 (6)	N3B—C4B—N9B—K1^vii	48.9 (10)
N9A—C8A—N7A—C5A	0.9 (7)	C5B—C4B—N9B—K1^vii	−131.6 (5)
O1A—C6A—N1A—C2A	175.1 (5)	N3B—C4B—N9B—K1^viii	−21.5 (8)
C5A—C6A—N1A—C2A	−3.6 (7)	C5B—C4B—N9B—K1^viii	158.1 (6)
N3A—C2A—N1A—C6A	1.8 (9)	N7B—C8B—N9B—C4B	−1.4 (10)
N2A—C2A—N1A—C6A	−175.2 (4)	N7B—C8B—N9B—K1^vii	127.4 (7)
N2A—C2A—N3A—C4A	177.2 (4)	N7B—C8B—N9B—K1^viii	−117.7 (19)
N1A—C2A—N3A—C4A	0.3 (9)	N2B—C2B—N3B—C4B	179.0 (6)
N2A—C2A—N3A—K1	55.5 (6)	N1B—C2B—N3B—C4B	1.0 (12)
N1A—C2A—N3A—K1	−121.4 (6)	N2B—C2B—N3B—K1^viii	−41.3 (14)
N2A—C2A—N3A—K1^v	−27.0 (7)	N1B—C2B—N3B—K1^viii	140.7 (5)
N1A—C2A—N3A—K1^v	156.2 (4)	N9B—C4B—N3B—C2B	−179.4 (8)
N9A—C4A—N3A—C2A	−178.8 (7)	C5B—C4B—N3B—C2B	1.2 (12)
C5A—C4A—N3A—C2A	−0.5 (8)	N9B—C4B—N3B—K1^viii	22.5 (9)
N9A—C4A—N3A—K1	−49.8 (9)	C5B—C4B—N3B—K1^viii	−157.0 (7)
C5A—C4A—N3A—K1	128.6 (6)	N3B—C2B—N1B—C6B	−3.7 (11)
N9A—C4A—N3A—K1^v	30.0 (9)	N2B—C2B—N1B—C6B	178.2 (6)
C5A—C4A—N3A—K1^v	−151.6 (7)	O1B—C6B—N1B—C2B	−176.3 (6)
C5A—C6A—O1A—K2	31.9 (13)	C5B—C6B—N1B—C2B	3.8 (10)
N1A—C6A—O1A—K2	−146.6 (9)	C5B—C6B—O1B—K2	20.6 (12)
C5A—C6A—O1A—K2^v	−82.7 (8)	N1B—C6B—O1B—K2	−159.4 (5)
N1A—C6A—O1A—K2^v	98.8 (7)	C5B—C6B—O1B—K2^vi	153.4 (8)
N9B—C4B—C5B—N7B	−2.3 (9)	N1B—C6B—O1B—K2^vi	−26.5 (7)
N3B—C4B—C5B—N7B	177.2 (7)	C5B—C6B—O1B—K2^i	−72.8 (8)
N9B—C4B—C5B—C6B	179.6 (7)	N1B—C6B—O1B—K2^i	107.3 (8)
N3B—C4B—C5B—C6B	−0.9 (13)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H5···N9A	0.96 (1)	1.85 (1)	2.806 (9)	173 (5)
N7A—H2···O3W	0.86	1.89	2.743 (7)	173
O3W—H11···N7B	0.96 (1)	1.82 (2)	2.724 (7)	157 (3)
N2A—H3···N3B^iii	0.86	2.06	2.900 (7)	164
N1B—H8···O1A^vi	0.86	2.03	2.877 (16)	167
O3W—H12···N7B^v	0.96 (1)	2.01 (4)	2.814 (7)	140 (5)

Symmetry codes: (iii) 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 (1.4GPa_lab_release)

Crystal data

C10H12K2N10O4	F(000) = 1696
Mr = 414.50	Dx = 1.882 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 36.007 (7) Å	Cell parameters from 4822 reflections
b = 3.66703 (16) Å	θ = 1.4–28.9°
c = 28.389 (11) Å	µ = 0.70 mm^−1
β = 128.68 (4)°	T = 293 K
V = 2926.1 (19) Å^3	Needle, colourless
Z = 8	0.14 × 0.08 × 0.08 mm

Data collection

XtaLAB Synergy R, DW system, HyPix-Arc 150 diffractometer	1222 independent reflections
Radiation source: Rotating-anode X-ray tube, Rigaku (Mo) X-ray Source	885 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.287
Detector resolution: 10.0000 pixels mm^-1	θmax = 29.5°, θmin = 1.5°
ω scans	h = −35→36
Absorption correction: gaussian Absorb-7 (Angel, 2013)	k = −5→4
Tmin = 0.394, Tmax = 0.481	l = −15→15
12302 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)] = 0.070	Hydrogen site location: mixed
wR(F^2) = 0.206	H atoms treated by a mixture of independent and constrained refinement
S = 1.15	w = 1/[σ^2(Fo^2) + (0.1183P)^2] where P = (Fo^2 + 2Fc^2)/3
1222 reflections	(Δ/σ)max = 0.001
117 parameters	Δρmax = 0.45 e Å^−3
6 restraints	Δρmin = −0.51 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	0.49297 (5)	0.1420 (4)	0.92108 (12)	0.0318 (5)*
C8A	0.3266 (4)	0.014 (2)	0.7957 (7)	0.050 (2)*
H1	0.308102	0.069027	0.807292	0.060*
C4A	0.3835 (3)	−0.1711 (17)	0.7973 (7)	0.0255 (17)*
C5A	0.3476 (3)	−0.0600 (17)	0.7395 (9)	0.028 (2)*
C6A	0.3537 (2)	−0.0726 (14)	0.6957 (7)	0.0182 (16)*
C2A	0.4287 (3)	−0.3187 (15)	0.7709 (7)	0.0237 (16)*
N9A	0.3711 (2)	−0.1202 (16)	0.8331 (6)	0.0364 (19)*
N7A	0.3119 (2)	0.0591 (13)	0.7386 (5)	0.0317 (13)*
H2	0.285082	0.146534	0.708082	0.038*
N1A	0.39622 (19)	−0.2156 (12)	0.7129 (4)	0.0233 (11)*
N3A	0.4267 (2)	−0.2990 (12)	0.8161 (6)	0.0235 (14)*
N2A	0.47092 (17)	−0.4289 (11)	0.7871 (4)	0.0262 (12)*
H3	0.493899	−0.479911	0.824160	0.031*
H4	0.474920	−0.448273	0.760296	0.031*
O1A	0.32387 (15)	0.0338 (10)	0.6400 (4)	0.0273 (10)*
O2W	0.45294 (17)	−0.3475 (11)	0.9462 (4)	0.0323 (11)*
H5	0.4271 (17)	−0.333 (12)	0.9038 (7)	0.039*
H6	0.4466 (13)	−0.564 (9)	0.9591 (16)	0.039*
K2	0.26001 (5)	0.5261 (3)	0.57181 (12)	0.0284 (5)*
C8B	0.1196 (2)	0.7290 (15)	0.5423 (6)	0.0280 (14)*
H7	0.121241	0.623837	0.573416	0.034*
C4B	0.0907 (2)	0.9892 (16)	0.4590 (6)	0.0231 (14)*
C5B	0.1396 (2)	0.9278 (14)	0.4897 (5)	0.0202 (13)*
C6B	0.1608 (2)	1.0392 (14)	0.4659 (5)	0.0179 (12)*
C2B	0.0814 (2)	1.2625 (16)	0.3806 (5)	0.0209 (13)*
N7B	0.15798 (19)	0.7667 (13)	0.5445 (4)	0.0274 (12)*
N9B	0.07801 (19)	0.8590 (14)	0.4905 (5)	0.0263 (13)*
N3B	0.06124 (19)	1.1563 (12)	0.4037 (5)	0.0207 (11)*
N1B	0.12927 (17)	1.2005 (12)	0.4078 (4)	0.0241 (12)*
H8	0.139880	1.261602	0.388914	0.029*
N2B	0.05621 (19)	1.4230 (11)	0.3259 (4)	0.0256 (12)*
H9	0.026141	1.457477	0.305468	0.031*
H10	0.070197	1.490910	0.311551	0.031*
O1B	0.20386 (16)	1.0182 (10)	0.4876 (4)	0.0272 (10)*
O3W	0.22365 (17)	0.2925 (13)	0.6351 (4)	0.0369 (12)*
H11	0.2031 (15)	0.496 (7)	0.6131 (15)	0.044*
H12	0.2180 (17)	0.132 (10)	0.6045 (11)	0.044*

Geometric parameters (Å, º)

K1—O2W	2.664 (9)	O2W—H5	0.9584 (18)
K1—O2W^i	2.716 (9)	O2W—H6	0.9584 (16)
K1—N3A	2.882 (9)	K2—O1B	2.649 (5)
K1—N3B^ii	2.889 (14)	K2—O1B^v	2.689 (6)
K1—N9B^ii	3.011 (6)	K2—O1B^vi	2.703 (13)
K1—N9B^iii	3.015 (6)	K2—O3W	2.934 (14)
K1—O2W^iv	3.062 (10)	K2—N7B	3.364 (11)
K1—N3A^i	3.145 (8)	K2—K2^i	3.6670 (2)
K1—K1^i	3.6670 (2)	K2—K2^v	3.6670 (2)
K1—K1^v	3.6670 (2)	K2—H11	2.93 (6)
K1—H5	2.73 (4)	K2—H12	2.65 (6)
C8A—N9A	1.347 (12)	C8B—N7B	1.352 (19)
C8A—N7A	1.36 (3)	C8B—N9B	1.372 (8)
C8A—H1	0.9300	C8B—H7	0.9300
C4A—N9A	1.35 (3)	C4B—N9B	1.32 (2)
C4A—C5A	1.37 (2)	C4B—N3B	1.373 (14)
C4A—N3A	1.374 (18)	C4B—C5B	1.411 (12)
C5A—N7A	1.34 (3)	C5B—C6B	1.36 (2)
C5A—C6A	1.39 (3)	C5B—N7B	1.386 (17)
C6A—O1A	1.298 (16)	C6B—O1B	1.262 (12)
C6A—N1A	1.388 (15)	C6B—N1B	1.420 (12)
C2A—N3A	1.33 (3)	C2B—N3B	1.31 (2)
C2A—N2A	1.346 (16)	C2B—N2B	1.348 (15)
C2A—N1A	1.347 (16)	C2B—N1B	1.397 (12)
N7A—H2	0.8600	N1B—H8	0.8600
N2A—H3	0.8600	N2B—H9	0.8600
N2A—H4	0.8600	N2B—H10	0.8600
O1A—K2	2.594 (4)	O3W—H11	0.9584 (11)
O1A—K2^v	2.634 (4)	O3W—H12	0.9584 (13)
O2W—K1—O2W^i	85.9 (3)	O1A—K2—O1A^i	89.08 (13)
O2W—K1—N3A	70.3 (4)	O1A—K2—O1B	165.5 (4)
O2W^i—K1—N3A	115.2 (2)	O1A^i—K2—O1B	90.30 (15)
O2W—K1—N3B^ii	151.50 (18)	O1A—K2—O1B^v	90.27 (15)
O2W^i—K1—N3B^ii	121.1 (2)	O1A^i—K2—O1B^v	165.7 (4)
N3A—K1—N3B^ii	102.1 (4)	O1B—K2—O1B^v	86.8 (2)
O2W—K1—N9B^ii	137.2 (3)	O1A—K2—O1B^vi	82.9 (3)
O2W^i—K1—N9B^ii	84.2 (3)	O1A^i—K2—O1B^vi	87.8 (3)
N3A—K1—N9B^ii	149.8 (5)	O1B—K2—O1B^vi	82.6 (3)
N3B^ii—K1—N9B^ii	48.0 (4)	O1B^v—K2—O1B^vi	77.9 (3)
O2W—K1—N9B^iii	85.0 (2)	O1A—K2—O3W	82.3 (3)
O2W^i—K1—N9B^iii	137.5 (3)	O1A^i—K2—O3W	106.0 (3)
N3A—K1—N9B^iii	100.4 (2)	O1B—K2—O3W	111.7 (3)
N3B^ii—K1—N9B^iii	69.1 (3)	O1B^v—K2—O3W	88.1 (3)
N9B^ii—K1—N9B^iii	74.97 (13)	O1B^vi—K2—O3W	159.56 (16)
O2W—K1—O2W^iv	82.57 (16)	O1A—K2—N7B	133.3 (3)
O2W^i—K1—O2W^iv	62.68 (16)	O1A^i—K2—N7B	108.1 (2)
N3A—K1—O2W^iv	152.8 (4)	O1B—K2—N7B	60.4 (3)
N3B^ii—K1—O2W^iv	101.1 (3)	O1B^v—K2—N7B	82.6 (2)
N9B^ii—K1—O2W^iv	56.0 (4)	O1B^vi—K2—N7B	139.0 (2)
N9B^iii—K1—O2W^iv	75.0 (3)	O3W—K2—N7B	51.5 (2)
O2W—K1—N3A^i	118.4 (2)	O1A—K2—K2^i	134.10 (9)
O2W^i—K1—N3A^i	65.6 (4)	O1A^i—K2—K2^i	45.02 (9)
N3A—K1—N3A^i	74.8 (2)	O1B—K2—K2^i	47.07 (12)
N3B^ii—K1—N3A^i	83.9 (3)	O1B^v—K2—K2^i	133.83 (11)
N9B^ii—K1—N3A^i	94.76 (19)	O1B^vi—K2—K2^i	93.45 (8)
N9B^iii—K1—N3A^i	151.1 (5)	O3W—K2—K2^i	106.97 (13)
O2W^iv—K1—N3A^i	121.9 (3)	N7B—K2—K2^i	74.80 (10)
O2W—K1—K1^i	132.36 (18)	O1A—K2—K2^v	45.90 (9)
O2W^i—K1—K1^i	46.45 (19)	O1A^i—K2—K2^v	134.98 (9)
N3A—K1—K1^i	124.14 (13)	O1B—K2—K2^v	132.93 (12)
N3B^ii—K1—K1^i	75.17 (12)	O1B^v—K2—K2^v	46.17 (11)
N9B^ii—K1—K1^i	52.57 (10)	O1B^vi—K2—K2^v	86.55 (8)
N9B^iii—K1—K1^i	127.54 (10)	O3W—K2—K2^v	73.03 (13)
O2W^iv—K1—K1^i	75.75 (9)	N7B—K2—K2^v	105.20 (10)
N3A^i—K1—K1^i	49.32 (14)	K2^i—K2—K2^v	180.00 (11)
O2W—K1—K1^v	47.64 (18)	O1A—K2—H11	101.0 (4)
O2W^i—K1—K1^v	133.56 (19)	O1A^i—K2—H11	103.9 (8)
N3A—K1—K1^v	55.86 (13)	O1B—K2—H11	93.2 (4)
N3B^ii—K1—K1^v	104.83 (12)	O1B^v—K2—H11	90.3 (8)
N9B^ii—K1—K1^v	127.42 (10)	O1B^vi—K2—H11	167.7 (7)
N9B^iii—K1—K1^v	52.46 (10)	O3W—K2—H11	18.8 (2)
O2W^iv—K1—K1^v	104.25 (9)	N7B—K2—H11	33.5 (4)
N3A^i—K1—K1^v	130.68 (14)	K2^i—K2—H11	92.1 (5)
K1^i—K1—K1^v	180.0	K2^v—K2—H11	87.9 (5)
O2W—K1—H5	20.4 (2)	O1A—K2—H12	78.0 (8)
O2W^i—K1—H5	86.7 (16)	O1A^i—K2—H12	123.8 (5)
N3A—K1—H5	52.5 (11)	O1B—K2—H12	114.1 (8)
N3B^ii—K1—H5	150.4 (16)	O1B^v—K2—H12	69.9 (5)
N9B^ii—K1—H5	156.9 (8)	O1B^vi—K2—H12	142.2 (4)
N9B^iii—K1—H5	98.2 (12)	O3W—K2—H12	18.9 (2)
O2W^iv—K1—H5	101.0 (8)	N7B—K2—H12	56.1 (8)
N3A^i—K1—H5	100.7 (7)	K2^i—K2—H12	123.1 (5)
K1^i—K1—H5	129.6 (15)	K2^v—K2—H12	56.9 (5)
K1^v—K1—H5	50.4 (15)	H11—K2—H12	31.0 (6)
N9A—C8A—N7A	112 (2)	N7B—C8B—N9B	114.4 (14)
N9A—C8A—H1	124.2	N7B—C8B—H7	122.8
N7A—C8A—H1	124.2	N9B—C8B—H7	122.8
N9A—C4A—C5A	110.5 (15)	N9B—C4B—N3B	126.1 (10)
N9A—C4A—N3A	125.5 (13)	N9B—C4B—C5B	110.5 (10)
C5A—C4A—N3A	124 (2)	N3B—C4B—C5B	123.4 (16)
N7A—C5A—C4A	107 (2)	C6B—C5B—N7B	131.4 (6)
N7A—C5A—C6A	132.7 (11)	C6B—C5B—C4B	121.1 (11)
C4A—C5A—C6A	120.1 (16)	N7B—C5B—C4B	107.4 (13)
O1A—C6A—N1A	115.5 (18)	O1B—C6B—C5B	129.7 (9)
O1A—C6A—C5A	127.4 (12)	O1B—C6B—N1B	116.0 (13)
N1A—C6A—C5A	117.1 (10)	C5B—C6B—N1B	114.3 (7)
N3A—C2A—N2A	114.7 (9)	N3B—C2B—N2B	121.5 (8)
N3A—C2A—N1A	129.3 (13)	N3B—C2B—N1B	123.7 (10)
N2A—C2A—N1A	115.8 (18)	N2B—C2B—N1B	114.7 (14)
C8A—N9A—C4A	104.4 (16)	C8B—N7B—C5B	103.5 (8)
C5A—N7A—C8A	106.4 (9)	C8B—N7B—K2	157.2 (5)
C5A—N7A—H2	126.8	C5B—N7B—K2	93.3 (8)
C8A—N7A—H2	126.8	C4B—N9B—C8B	104.2 (11)
C2A—N1A—C6A	117.4 (16)	C4B—N9B—K1^vii	88.7 (4)
C2A—N3A—C4A	112.0 (12)	C8B—N9B—K1^vii	153.5 (10)
C2A—N3A—K1	121.3 (7)	C4B—N9B—K1^viii	114.7 (7)
C4A—N3A—K1	102.4 (9)	C8B—N9B—K1^viii	118.1 (5)
C2A—N3A—K1^v	114.3 (6)	K1^vii—N9B—K1^viii	74.97 (13)
C4A—N3A—K1^v	126.5 (13)	C2B—N3B—C4B	115.6 (9)
K1—N3A—K1^v	74.8 (2)	C2B—N3B—K1^vii	144.0 (4)
C2A—N2A—H3	120.0	C4B—N3B—K1^vii	92.9 (10)
C2A—N2A—H4	120.0	C2B—N1B—C6B	121.6 (13)
H3—N2A—H4	120.0	C2B—N1B—H8	119.2
C6A—O1A—K2	142.2 (9)	C6B—N1B—H8	119.2
C6A—O1A—K2^v	111.1 (4)	C2B—N2B—H9	120.0
K2—O1A—K2^v	89.08 (13)	C2B—N2B—H10	120.0
K1—O2W—K1^v	85.9 (3)	H9—N2B—H10	120.0
K1—O2W—K1^iv	97.43 (16)	C6B—O1B—K2	119.6 (7)
K1^v—O2W—K1^iv	117.32 (16)	C6B—O1B—K2^i	113.8 (7)
K1—O2W—H5	84 (3)	K2—O1B—K2^i	86.77 (19)
K1^v—O2W—H5	88 (5)	C6B—O1B—K2^vi	128.5 (8)
K1^iv—O2W—H5	155 (5)	K2—O1B—K2^vi	97.4 (3)
K1—O2W—H6	163 (3)	K2^i—O1B—K2^vi	102.1 (3)
K1^v—O2W—H6	80 (3)	K2—O3W—H11	80 (4)
K1^iv—O2W—H6	82 (3)	K2—O3W—H12	63 (4)
H5—O2W—H6	104.5 (6)	H11—O3W—H12	104.4 (5)
N9A—C4A—C5A—N7A	−0.6 (9)	N7B—C5B—C6B—O1B	1.6 (17)
N3A—C4A—C5A—N7A	−177.7 (6)	C4B—C5B—C6B—O1B	177.5 (8)
N9A—C4A—C5A—C6A	177.0 (7)	N7B—C5B—C6B—N1B	−178.9 (7)
N3A—C4A—C5A—C6A	0.0 (10)	C4B—C5B—C6B—N1B	−3.0 (14)
N7A—C5A—C6A—O1A	−0.5 (13)	N9B—C8B—N7B—C5B	−0.9 (9)
C4A—C5A—C6A—O1A	−177.4 (5)	N9B—C8B—N7B—K2	−137.6 (16)
N7A—C5A—C6A—N1A	179.7 (6)	C6B—C5B—N7B—C8B	178.6 (11)
C4A—C5A—C6A—N1A	2.8 (10)	C4B—C5B—N7B—C8B	2.3 (8)
N7A—C8A—N9A—C4A	−2.2 (9)	C6B—C5B—N7B—K2	−16.8 (10)
C5A—C4A—N9A—C8A	1.7 (9)	C4B—C5B—N7B—K2	166.9 (6)
N3A—C4A—N9A—C8A	178.7 (6)	N3B—C4B—N9B—C8B	−178.6 (8)
C4A—C5A—N7A—C8A	−0.7 (7)	C5B—C4B—N9B—C8B	2.5 (12)
C6A—C5A—N7A—C8A	−178.0 (8)	N3B—C4B—N9B—K1^vii	−22.0 (11)
N9A—C8A—N7A—C5A	1.9 (8)	C5B—C4B—N9B—K1^vii	159.1 (7)
N3A—C2A—N1A—C6A	−1.3 (11)	N3B—C4B—N9B—K1^viii	50.8 (13)
N2A—C2A—N1A—C6A	−174.9 (5)	C5B—C4B—N9B—K1^viii	−128.1 (6)
O1A—C6A—N1A—C2A	178.0 (5)	N7B—C8B—N9B—C4B	−1.0 (12)
C5A—C6A—N1A—C2A	−2.2 (8)	N7B—C8B—N9B—K1^vii	−118 (2)
N2A—C2A—N3A—C4A	177.5 (5)	N7B—C8B—N9B—K1^viii	127.5 (7)
N1A—C2A—N3A—C4A	3.8 (11)	N2B—C2B—N3B—C4B	178.6 (7)
N2A—C2A—N3A—K1	56.4 (7)	N1B—C2B—N3B—C4B	2.8 (15)
N1A—C2A—N3A—K1	−117.3 (8)	N2B—C2B—N3B—K1^vii	−42.3 (17)
N2A—C2A—N3A—K1^v	−30.0 (8)	N1B—C2B—N3B—K1^vii	141.9 (6)
N1A—C2A—N3A—K1^v	156.3 (5)	N9B—C4B—N3B—C2B	−179.6 (10)
N9A—C4A—N3A—C2A	−179.7 (8)	C5B—C4B—N3B—C2B	−0.8 (14)
C5A—C4A—N3A—C2A	−3.0 (9)	N9B—C4B—N3B—K1^vii	23.0 (11)
N9A—C4A—N3A—K1	−48.2 (10)	C5B—C4B—N3B—K1^vii	−158.2 (8)
C5A—C4A—N3A—K1	128.4 (7)	N3B—C2B—N1B—C6B	−5.0 (13)
N9A—C4A—N3A—K1^v	31.9 (10)	N2B—C2B—N1B—C6B	178.9 (6)
C5A—C4A—N3A—K1^v	−151.4 (8)	O1B—C6B—N1B—C2B	−175.6 (7)
N1A—C6A—O1A—K2	−145.1 (9)	C5B—C6B—N1B—C2B	4.8 (11)
C5A—C6A—O1A—K2	35.1 (14)	C5B—C6B—O1B—K2	22.4 (14)
N1A—C6A—O1A—K2^v	96.9 (7)	N1B—C6B—O1B—K2	−157.2 (5)
C5A—C6A—O1A—K2^v	−82.9 (8)	C5B—C6B—O1B—K2^i	−77.9 (9)
N9B—C4B—C5B—C6B	−179.9 (9)	N1B—C6B—O1B—K2^i	102.5 (9)
N3B—C4B—C5B—C6B	1.1 (15)	C5B—C6B—O1B—K2^vi	152.2 (9)
N9B—C4B—C5B—N7B	−3.1 (11)	N1B—C6B—O1B—K2^vi	−27.4 (8)
N3B—C4B—C5B—N7B	177.9 (8)

Symmetry codes: (i) x, y+1, z; (ii) x+1/2, −y+3/2, z+1/2; (iii) x+1/2, −y+1/2, z+1/2; (iv) −x+1, −y, −z+2; (v) x, y−1, z; (vi) −x+1/2, −y+3/2, −z+1; (vii) x−1/2, −y+3/2, z−1/2; (viii) 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	0.96 (1)	1.91 (3)	2.804 (10)	155 (6)
N7A—H2···O3W	0.86	1.94	2.791 (8)	174
O3W—H11···N7B	0.96 (1)	1.86 (2)	2.761 (7)	156 (3)
N2A—H3···N3B^iii	0.86	2.13	2.962 (8)	162
N1B—H8···O1A^vi	0.86	2.07	2.915 (17)	168
O3W—H12···N7B^v	0.96 (1)	2.18 (5)	2.884 (8)	129 (4)

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