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The triclinic unit cell of the title compound, N2H62+·2C8H3N2O8-·6H2O, contains one doubly protonated hydrazine cation which lies on an inversion centre, two symmetry-related singly deprotonated 3,5,6-tricarboxy­pyrazine-2-carboxyl­ate anions and six solvent water mol­ecules. In the crystal structure, a three-dimensional hydrogen-bonded network is constructed between the protonated carboxyl­ate O atoms, protonated hydrazine cations and solvent water mol­ecules.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807038135/lh2467sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807038135/lh2467Isup2.hkl
Contains datablock I

CCDC reference: 660229

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.043
  • wR factor = 0.138
  • Data-to-parameter ratio = 14.6

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT353_ALERT_3_B Long N-H Bond (0.87A) N3 - H32 ... 1.10 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H7 .. H122 .. 1.68 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H32 .. H112 .. 2.07 Ang. PLAT432_ALERT_2_B Short Inter X...Y Contact O3 .. C7 .. 2.90 Ang.
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.609 Test value = 0.600 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 0.61 e/A    PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 3000 Deg. PLAT245_ALERT_2_C U(iso) H122 Smaller than U(eq) O12 by ... 0.01 AngSq PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.04 PLAT323_ALERT_2_C Check Hybridisation of H121 in Solvent/Ion ? PLAT353_ALERT_3_C Long N-H Bond (0.87A) N3 - H31 ... 1.01 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H1 .. H102 .. 2.10 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H122 .. N1 .. 2.79 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H122 .. O1 .. 2.79 Ang. PLAT482_ALERT_4_C Small D-H..A Angle Rep for O12 .. N1 .. 97.00 Deg. PLAT482_ALERT_4_C Small D-H..A Angle Rep for O12 .. O1 .. 95.00 Deg.
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Comment top

The molecular structure of the title compound contains one doubly- protonated hydrazine cation having its geometrical centre on an inversion centre at 1/2,1/2,0, two symmetry related singly-deprotonated pyrazine- 2,3, 5,6-tetracarboxylate anions and three pairs of symmetry related solvent water molecules. Fig.1. shows the asymmetric unit with atom labelling scheme. Atoms forming the pyrazine ring are coplanar (r.m.s. 0.0032 Å). Carboxylate groups form the following angles with the plane of the pyrazine ring: 11.3 (2)° (C7/O1/O2), 58.5 (2)° (C8/O3/O4), 82.1 (2)° (C9/O5/O6) and 23.5 (2)° (C10/O7/O8). Bond lengths and bond angles within the pyrazine ring do not differ from those reported in other ionic metal complexes with the title ligand (Gryz et al., 2005; Marioni et al., 1994). In the crystal structure, an extended hydrogen bond network is constructed (Fig. 2) via protonated carboxylate O atoms of the anions acting as donors in strong bonds [2.480 (2)- 2.626 (2) Å] to solvent water and non-protonated carboxylate O atoms. Hydrazine N atoms also act as also donors in hydrogen bonds bonds to non-protonated carboxylate and solvent water O atoms, the latter donate their O atoms to weak bonds linking them to carboxylate O atoms.

Related literature top

For the crystal structures of metal cations and the title anion, see: Marioni et al. (1994); Gryz et al. (2005).

Experimental top

The title compound was obtained unintentionally in the course of attempts to obtain single crystals of a zinc complex with pyrazine-2,3,5,6-tetracarboxylic ligand. Pale-yellow single crystals of the title compound were separated from a mass of polycrystalline material, washed with cold water and dried in the air. Hydrazine was used to maintain the acidity of the initial solution.

Refinement top

All H atoms were located in a difference map and refined with isotropic displacement parameters.

Structure description top

The molecular structure of the title compound contains one doubly- protonated hydrazine cation having its geometrical centre on an inversion centre at 1/2,1/2,0, two symmetry related singly-deprotonated pyrazine- 2,3, 5,6-tetracarboxylate anions and three pairs of symmetry related solvent water molecules. Fig.1. shows the asymmetric unit with atom labelling scheme. Atoms forming the pyrazine ring are coplanar (r.m.s. 0.0032 Å). Carboxylate groups form the following angles with the plane of the pyrazine ring: 11.3 (2)° (C7/O1/O2), 58.5 (2)° (C8/O3/O4), 82.1 (2)° (C9/O5/O6) and 23.5 (2)° (C10/O7/O8). Bond lengths and bond angles within the pyrazine ring do not differ from those reported in other ionic metal complexes with the title ligand (Gryz et al., 2005; Marioni et al., 1994). In the crystal structure, an extended hydrogen bond network is constructed (Fig. 2) via protonated carboxylate O atoms of the anions acting as donors in strong bonds [2.480 (2)- 2.626 (2) Å] to solvent water and non-protonated carboxylate O atoms. Hydrazine N atoms also act as also donors in hydrogen bonds bonds to non-protonated carboxylate and solvent water O atoms, the latter donate their O atoms to weak bonds linking them to carboxylate O atoms.

For the crystal structures of metal cations and the title anion, see: Marioni et al. (1994); Gryz et al. (2005).

Computing details top

Data collection: KM-4 Software (Kuma, 1996); cell refinement: KM-4 Software; data reduction: DATAPROC (Kuma, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXL97.

Figures top
[Figure 1] Fig. 1. The asymmetric unit with atom labels and 50% probability displacement ellipsoids for non-H atoms. The hydrazine cation is symmetry complete (symmetry code: (A) -x + 1, -y + 1, -z).
[Figure 2] Fig. 2. A fragment of the hydrogen bond network in the structure. For clarity, only bonds with d<2.8 Å are indicated. Symmetry code: (i)x,y,z - 1; (ii)-x + 1,-y + 1,z; (iii)-x-y + 1,-z + 1; (iv)x,y + 1,z - 1; (v)x,y - 1,z; (vi)x,y + 1,z; (vii)x.y,z + 1; (viii)-x + 1,-y,-z.
Hydrazinediium bis(3,5,6-tricarboxypyrazine-2-carboxylate) hexahydrate top
Crystal data top
N2H62+·2C8H3N2O8·6H2OZ = 1
Mr = 652.41F(000) = 338
Triclinic, P1Dx = 1.754 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.3871 (15) ÅCell parameters from 25 reflections
b = 9.3453 (19) Åθ = 6–15°
c = 9.4942 (19) ŵ = 0.17 mm1
α = 82.93 (3)°T = 293 K
β = 83.73 (3)°Rectangular blocks, pale yellow
γ = 72.24 (3)°0.30 × 0.12 × 0.07 mm
V = 617.7 (2) Å3
Data collection top
Kuma KM-4 four-circle
diffractometer
2606 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.010
Graphite monochromatorθmax = 30.1°, θmin = 2.2°
profile data from ω/–2θ scansh = 910
Absorption correction: analytical
(CrysAlis RED; Oxford Diffraction, 2000)
k = 012
Tmin = 0.975, Tmax = 0.985l = 1313
3809 measured reflections3 standard reflections every 200 reflections
3606 independent reflections intensity decay: 0.4%
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.043Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.138All H-atom parameters refined
S = 1.05 w = 1/[σ2(Fo2) + (0.0911P)2 + 0.1092P]
where P = (Fo2 + 2Fc2)/3
3606 reflections(Δ/σ)max < 0.001
247 parametersΔρmax = 0.61 e Å3
0 restraintsΔρmin = 0.36 e Å3
Crystal data top
N2H62+·2C8H3N2O8·6H2Oγ = 72.24 (3)°
Mr = 652.41V = 617.7 (2) Å3
Triclinic, P1Z = 1
a = 7.3871 (15) ÅMo Kα radiation
b = 9.3453 (19) ŵ = 0.17 mm1
c = 9.4942 (19) ÅT = 293 K
α = 82.93 (3)°0.30 × 0.12 × 0.07 mm
β = 83.73 (3)°
Data collection top
Kuma KM-4 four-circle
diffractometer
2606 reflections with I > 2σ(I)
Absorption correction: analytical
(CrysAlis RED; Oxford Diffraction, 2000)
Rint = 0.010
Tmin = 0.975, Tmax = 0.9853 standard reflections every 200 reflections
3809 measured reflections intensity decay: 0.4%
3606 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0430 restraints
wR(F2) = 0.138All H-atom parameters refined
S = 1.05Δρmax = 0.61 e Å3
3606 reflectionsΔρmin = 0.36 e Å3
247 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
N20.20465 (16)0.36376 (12)0.60373 (11)0.0189 (2)
N10.24160 (17)0.10473 (12)0.47527 (11)0.0202 (2)
C90.11430 (19)0.26486 (15)0.83419 (13)0.0205 (3)
C40.27719 (19)0.22494 (14)0.40009 (13)0.0182 (2)
C10.16787 (18)0.24388 (14)0.67820 (13)0.0178 (2)
C60.18665 (19)0.11358 (14)0.61342 (13)0.0187 (2)
C100.32009 (19)0.48649 (14)0.38932 (13)0.0200 (2)
C70.1434 (2)0.02063 (15)0.69872 (14)0.0222 (3)
C30.26019 (18)0.35528 (14)0.46594 (13)0.0178 (2)
C80.3337 (2)0.20828 (15)0.24250 (13)0.0200 (3)
O70.24607 (19)0.61045 (12)0.45014 (12)0.0327 (3)
O30.47317 (18)0.10377 (13)0.21073 (12)0.0337 (3)
O20.06495 (19)0.01124 (13)0.81724 (12)0.0334 (3)
O120.3699 (3)0.82052 (15)0.33870 (14)0.0375 (3)
O50.26197 (18)0.20910 (17)0.90837 (12)0.0382 (3)
O60.04224 (17)0.33557 (15)0.87695 (12)0.0347 (3)
O80.43073 (17)0.47009 (12)0.28463 (11)0.0289 (2)
O10.1973 (2)0.14131 (13)0.62962 (12)0.0353 (3)
O110.33128 (19)0.83427 (15)0.04456 (14)0.0350 (3)
O100.16102 (17)0.61037 (12)0.77595 (12)0.0260 (2)
H1210.378 (3)0.833 (3)0.243 (3)0.036 (5)*
N30.39902 (19)0.53719 (17)0.00114 (14)0.0297 (3)
O40.22560 (17)0.30338 (13)0.15643 (10)0.0288 (2)
H310.342 (4)0.470 (3)0.071 (3)0.050 (6)*
H330.353 (3)0.547 (3)0.088 (2)0.037 (5)*
H1010.049 (4)0.627 (3)0.802 (2)0.036 (6)*
H1020.192 (4)0.558 (3)0.715 (3)0.055 (7)*
H1120.216 (5)0.878 (4)0.040 (3)0.059 (8)*
H10.184 (5)0.214 (4)0.681 (4)0.077 (10)*
H1220.277 (3)0.851 (3)0.336 (2)0.024 (6)*
H320.362 (4)0.651 (3)0.037 (3)0.062 (8)*
H50.248 (6)0.243 (4)1.005 (5)0.101 (12)*
H1110.395 (4)0.873 (3)0.030 (3)0.056 (7)*
H70.294 (5)0.673 (5)0.404 (4)0.089 (11)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N20.0276 (5)0.0150 (5)0.0157 (5)0.0084 (4)0.0005 (4)0.0036 (4)
N10.0307 (6)0.0160 (5)0.0155 (5)0.0090 (4)0.0007 (4)0.0031 (4)
C90.0289 (6)0.0180 (5)0.0155 (5)0.0089 (5)0.0024 (4)0.0030 (4)
C40.0256 (6)0.0149 (5)0.0143 (5)0.0060 (4)0.0006 (4)0.0028 (4)
C10.0228 (5)0.0167 (5)0.0144 (5)0.0063 (4)0.0003 (4)0.0035 (4)
C60.0263 (6)0.0155 (5)0.0154 (5)0.0079 (4)0.0014 (4)0.0019 (4)
C100.0275 (6)0.0174 (6)0.0171 (5)0.0090 (5)0.0028 (4)0.0021 (4)
C70.0303 (6)0.0181 (6)0.0197 (6)0.0102 (5)0.0011 (5)0.0011 (4)
C30.0246 (6)0.0147 (5)0.0150 (5)0.0068 (4)0.0012 (4)0.0026 (4)
C80.0302 (6)0.0184 (6)0.0139 (5)0.0106 (5)0.0009 (4)0.0042 (4)
O70.0537 (7)0.0179 (5)0.0287 (5)0.0169 (5)0.0115 (5)0.0076 (4)
O30.0418 (6)0.0269 (5)0.0242 (5)0.0005 (5)0.0055 (4)0.0055 (4)
O20.0485 (7)0.0267 (5)0.0239 (5)0.0142 (5)0.0098 (5)0.0008 (4)
O120.0590 (10)0.0221 (5)0.0329 (6)0.0176 (6)0.0082 (6)0.0039 (4)
O50.0341 (6)0.0552 (8)0.0193 (5)0.0003 (5)0.0050 (4)0.0132 (5)
O60.0315 (6)0.0386 (6)0.0279 (5)0.0020 (5)0.0057 (4)0.0093 (4)
O80.0380 (6)0.0266 (5)0.0230 (5)0.0135 (4)0.0068 (4)0.0036 (4)
O10.0641 (8)0.0193 (5)0.0270 (5)0.0216 (5)0.0077 (5)0.0050 (4)
O110.0343 (6)0.0357 (6)0.0341 (6)0.0114 (5)0.0001 (5)0.0003 (5)
O100.0317 (5)0.0235 (5)0.0252 (5)0.0119 (4)0.0049 (4)0.0085 (4)
N30.0286 (6)0.0354 (7)0.0229 (6)0.0072 (5)0.0004 (5)0.0018 (5)
O40.0371 (6)0.0302 (5)0.0162 (4)0.0044 (4)0.0038 (4)0.0039 (4)
Geometric parameters (Å, º) top
N2—C31.3321 (16)C8—O31.2234 (18)
N2—C11.3333 (17)C8—O41.2753 (18)
N1—C61.3349 (16)O7—H70.83 (4)
N1—C41.3351 (17)O12—H1210.90 (2)
C9—O61.1983 (18)O12—H1220.66 (2)
C9—O51.2993 (18)O5—H50.99 (4)
C9—C11.5115 (17)O1—H10.81 (4)
C4—C31.4026 (17)O11—H1120.83 (3)
C4—C81.5226 (17)O11—H1110.91 (3)
C1—C61.3939 (17)O10—H1010.81 (3)
C6—C71.5063 (18)O10—H1020.77 (3)
C10—O81.2096 (17)N3—N3i1.440 (3)
C10—O71.2976 (17)N3—H311.00 (3)
C10—C31.5065 (18)N3—H330.93 (2)
C7—O21.2087 (17)N3—H321.10 (3)
C7—O11.3083 (17)
C3—N2—C1118.13 (11)O1—C7—C6112.71 (12)
C6—N1—C4118.09 (11)N2—C3—C4121.16 (12)
O6—C9—O5126.47 (13)N2—C3—C10116.41 (11)
O6—C9—C1122.20 (13)C4—C3—C10122.20 (11)
O5—C9—C1111.05 (12)O3—C8—O4126.48 (12)
N1—C4—C3120.52 (11)O3—C8—C4117.62 (12)
N1—C4—C8115.17 (11)O4—C8—C4115.86 (12)
C3—C4—C8124.31 (11)C10—O7—H7106 (3)
N2—C1—C6120.85 (11)H121—O12—H12287 (2)
N2—C1—C9113.15 (11)C9—O5—H5116 (2)
C6—C1—C9125.95 (11)C7—O1—H1111 (2)
N1—C6—C1121.25 (12)H112—O11—H111108 (3)
N1—C6—C7118.50 (11)H101—O10—H102112 (3)
C1—C6—C7120.25 (11)N3i—N3—H31103.8 (15)
O8—C10—O7126.14 (13)N3i—N3—H33111.9 (14)
O8—C10—C3120.78 (12)H31—N3—H33111 (2)
O7—C10—C3113.04 (12)N3i—N3—H32111.7 (15)
O2—C7—O1126.05 (13)H31—N3—H32111 (2)
O2—C7—C6121.23 (12)H33—N3—H32107 (2)
Symmetry code: (i) x+1, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O12—H121···O110.90 (2)1.95 (2)2.8212 (19)162 (2)
N3—H31···O41.00 (3)2.04 (3)3.015 (2)162 (2)
N3—H31···O81.00 (3)2.20 (3)2.7064 (18)109.4 (19)
N3—H33···O10ii0.93 (2)1.93 (2)2.8031 (19)155 (2)
N3—H33···O8i0.93 (2)2.30 (2)2.8627 (19)118.0 (17)
O10—H101···O4iii0.81 (3)1.94 (3)2.7461 (18)171 (2)
O10—H102···N20.77 (3)2.18 (3)2.9066 (17)156 (3)
O10—H102···O70.77 (3)2.51 (3)3.0884 (17)132 (3)
O11—H112···O2iii0.83 (3)2.43 (3)3.125 (2)141 (3)
O11—H112···O2iv0.83 (3)2.46 (3)3.007 (2)124 (2)
O1—H1···O10v0.81 (4)1.82 (4)2.6252 (17)173 (3)
O12—H122···N1vi0.66 (2)2.79 (2)2.9458 (19)97 (2)
O12—H122···O1vi0.66 (2)2.79 (2)2.929 (2)95 (2)
N3—H32···O111.10 (3)1.67 (3)2.742 (2)164 (2)
O5—H5···O4vii0.99 (4)1.58 (4)2.5736 (16)177 (4)
O11—H111···O3i0.91 (3)1.90 (3)2.7744 (19)161 (3)
O7—H7···O120.83 (4)1.67 (4)2.4865 (18)169 (4)
Symmetry codes: (i) x+1, y+1, z; (ii) x, y, z1; (iii) x, y+1, z+1; (iv) x, y+1, z1; (v) x, y1, z; (vi) x, y+1, z; (vii) x, y, z+1.

Experimental details

Crystal data
Chemical formulaN2H62+·2C8H3N2O8·6H2O
Mr652.41
Crystal system, space groupTriclinic, P1
Temperature (K)293
a, b, c (Å)7.3871 (15), 9.3453 (19), 9.4942 (19)
α, β, γ (°)82.93 (3), 83.73 (3), 72.24 (3)
V3)617.7 (2)
Z1
Radiation typeMo Kα
µ (mm1)0.17
Crystal size (mm)0.30 × 0.12 × 0.07
Data collection
DiffractometerKuma KM-4 four-circle
Absorption correctionAnalytical
(CrysAlis RED; Oxford Diffraction, 2000)
Tmin, Tmax0.975, 0.985
No. of measured, independent and
observed [I > 2σ(I)] reflections
3809, 3606, 2606
Rint0.010
(sin θ/λ)max1)0.705
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.043, 0.138, 1.05
No. of reflections3606
No. of parameters247
H-atom treatmentAll H-atom parameters refined
Δρmax, Δρmin (e Å3)0.61, 0.36

Computer programs: KM-4 Software (Kuma, 1996), KM-4 Software, DATAPROC (Kuma, 2001), SHELXS97 (Sheldrick, 1997a), SHELXL97 (Sheldrick, 1997a), SHELXTL (Sheldrick, 1997b), SHELXL97.

Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O12—H121···O110.90 (2)1.95 (2)2.8212 (19)162 (2)
N3—H31···O41.00 (3)2.04 (3)3.015 (2)162 (2)
N3—H31···O81.00 (3)2.20 (3)2.7064 (18)109.4 (19)
N3—H33···O10i0.93 (2)1.93 (2)2.8031 (19)155 (2)
N3—H33···O8ii0.93 (2)2.30 (2)2.8627 (19)118.0 (17)
O10—H101···O4iii0.81 (3)1.94 (3)2.7461 (18)171 (2)
O10—H102···N20.77 (3)2.18 (3)2.9066 (17)156 (3)
O10—H102···O70.77 (3)2.51 (3)3.0884 (17)132 (3)
O11—H112···O2iii0.83 (3)2.43 (3)3.125 (2)141 (3)
O11—H112···O2iv0.83 (3)2.46 (3)3.007 (2)124 (2)
O1—H1···O10v0.81 (4)1.82 (4)2.6252 (17)173 (3)
O12—H122···N1vi0.66 (2)2.79 (2)2.9458 (19)97 (2)
O12—H122···O1vi0.66 (2)2.79 (2)2.929 (2)95 (2)
N3—H32···O111.10 (3)1.67 (3)2.742 (2)164 (2)
O5—H5···O4vii0.99 (4)1.58 (4)2.5736 (16)177 (4)
O11—H111···O3ii0.91 (3)1.90 (3)2.7744 (19)161 (3)
O7—H7···O120.83 (4)1.67 (4)2.4865 (18)169 (4)
Symmetry codes: (i) x, y, z1; (ii) x+1, y+1, z; (iii) x, y+1, z+1; (iv) x, y+1, z1; (v) x, y1, z; (vi) x, y+1, z; (vii) x, y, z+1.
 

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