Complexes of nickel(II) and copper(II) with 1,2,4-triazole-3-carb­oxy­lic acid and of cobalt(III) with 3-amino-1,2,4-triazole-5-carb­oxy­lic acid

Because of their versatile coordination modes and strong coordination ability for metals, triazole ligands can provide a wide range of possibilities for the construction of metal–organic frameworks. Three transition-metal complexes, namely bis(μ-1,2,4-triazol-4-ide-3-carboxylato)-κ³N²,O:N¹;κ³N¹:N²,O-bis[triamminenickel(II)] tetrahydrate, [Ni₂(C₃HN₃O₂)₂(NH₃)₆]·4H₂O, (I), catena-poly[[[diamminediaquacopper(II)]-μ-1,2,4-triazol-4-ide-3-carboxylato-κ³N¹:N⁴,O-[diamminecopper(II)]-μ-1,2,4-triazol-4-ide-3-carboxylato-κ³N⁴,O:N¹] dihydrate], {[Cu₂(C₃HN₃O₂)₂(NH₃)₄(H₂O)₂]·2H₂O}_n, (II), (μ-5-amino-1,2,4-triazol-1-ide-3-car­boxylato-κ²N¹:N²)di-μ-hydroxido-κ⁴O:O-bis[triamminecobalt(III)] nitrate hy­droxide trihydrate, [Co₂(C₃H₂N₄O₂)(OH)₂(NH₃)₆](NO₃)(OH)·3H₂O, (III), with different structural forms have been prepared by the reaction of transition metal salts, i.e. NiCl₂, CuCl₂ and Co(NO₃)₂, with 1,2,4-triazole-3-carb­oxy­lic acid or 3-amino-1,2,4-triazole-5-carb­oxy­lic acid hemihydrate in aqueous ammonia at room temperature. Compound (I) is a dinuclear complex. Extensive O—H...O, O—H...N and N—H...O hydrogen bonds and π–π stacking inter­actions between the centroids of the triazole rings contribute to the formation of the three-dimensional supra­molecular structure. Compound (II) exhibits a one-dimensional chain structure, with O—H...O hydrogen bonds and weak O—H...N, N—H...O and C—H...O hydrogen bonds linking anions and lattice water mol­ecules into the three-dimensional supra­molecular structure. Com­pared with compound (I), compound (III) is a structurally different dinuclear complex. Extensive N—H...O, N—H...N, O—H...N and O—H...O hydrogen bonding occurs in the structure, leading to the formation of the three-dimensional supra­molecular structure.

Computing details

For all structures, data collection: CrystalStructure (Rigaku/MSC, 2006); cell refinement: CrystalStructure; data reduction: CrystalStructure; program(s) used to solve structure: SHELXL2014/7 (Sheldrick, 2015). Program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2015) for (I), (III); SHELXL2014/7 (Sheldrick, 2015)' for (II). For all structures, molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL.

Bis(µ-1,2,4-triazol-4-ide-3-carboxylato)-κ³N²,O:N¹;κ³N¹:N²,O-bis[triamminenickel(II)] tetrahydrate (I)

Crystal data

[Ni2(C3HN3O2)2(NH3)6]·4H2O	Z = 1
Mr = 513.78	F(000) = 268
Triclinic, P1	Dx = 1.698 Mg m^−3
a = 7.1226 (14) Å	Mo Kα radiation, λ = 0.71073 Å
b = 9.0134 (18) Å	Cell parameters from 4751 reflections
c = 9.1203 (18) Å	θ = 3.2–25.0°
α = 103.16 (3)°	µ = 1.94 mm^−1
β = 107.48 (3)°	T = 293 K
γ = 106.69 (3)°	Block, green
V = 502.4 (2) Å^3	0.30 × 0.27 × 0.25 mm

Data collection

Rigaku MM007-HF CCD (Saturn 724+) diffractometer	1641 reflections with I > 2σ(I)
Radiation source: rotating anode	Rint = 0.034
ω scans at fixed χ = 45°	θmax = 25.0°, θmin = 3.2°
Absorption correction: multi-scan SADABS	h = −8→8
Tmin = 0.565, Tmax = 0.616	k = −10→10
3780 measured reflections	l = −10→10
1767 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.028	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.071	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0418P)^2] where P = (Fo^2 + 2Fc^2)/3
1767 reflections	(Δ/σ)max < 0.001
166 parameters	Δρmax = 0.37 e Å^−3
15 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.

Refinement. SHELXTL

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

	x	y	z	Uiso*/Ueq
Ni1	0.15773 (4)	0.70968 (3)	0.19786 (3)	0.01892 (12)
N1	0.2355 (3)	0.60104 (19)	0.0094 (2)	0.0205 (4)
N2	0.1393 (3)	0.4702 (2)	−0.1341 (2)	0.0215 (4)
N3	0.0181 (3)	0.8213 (2)	0.0404 (2)	0.0273 (4)
H3A	−0.038 (4)	0.752 (3)	−0.054 (2)	0.033*
H3B	−0.085 (3)	0.844 (3)	0.049 (3)	0.033*
H3C	0.111 (3)	0.907 (2)	0.057 (3)	0.033*
N4	0.4447 (3)	0.6379 (2)	−0.1301 (2)	0.0303 (4)
N5	0.1380 (3)	0.8683 (2)	0.3970 (2)	0.0313 (4)
H5A	0.069 (4)	0.823 (3)	0.454 (3)	0.038*
H5B	0.069 (4)	0.926 (3)	0.368 (3)	0.038*
H5C	0.260 (3)	0.937 (3)	0.471 (3)	0.038*
N6	0.3062 (3)	0.5928 (2)	0.3453 (3)	0.0322 (4)
H6A	0.219 (4)	0.511 (3)	0.356 (3)	0.039*
H6B	0.377 (4)	0.553 (3)	0.299 (3)	0.039*
H6C	0.397 (4)	0.659 (3)	0.442 (2)	0.039*
O1	0.7153 (3)	0.94905 (19)	0.1455 (2)	0.0432 (5)
O2	0.4696 (2)	0.88761 (18)	0.25157 (18)	0.0277 (4)
O3W	0.9480 (3)	0.7541 (2)	0.6383 (2)	0.0469 (5)
H3WA	1.070 (3)	0.820 (3)	0.694 (4)	0.070*
H3WB	0.847 (3)	0.775 (4)	0.652 (4)	0.070*
O4W	0.6083 (3)	0.8219 (2)	0.6953 (2)	0.0375 (4)
H4WA	0.579 (5)	0.769 (3)	0.754 (3)	0.056*
H4WB	0.571 (5)	0.902 (3)	0.700 (4)	0.056*
C1	0.4131 (3)	0.6969 (2)	0.0054 (2)	0.0222 (4)
C2	0.2697 (4)	0.4977 (3)	−0.2127 (3)	0.0294 (5)
H2	0.2422	0.4265	−0.3150	0.035*
C3	0.5471 (3)	0.8585 (3)	0.1445 (3)	0.0262 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.01801 (18)	0.01723 (18)	0.01874 (17)	0.00398 (13)	0.00777 (12)	0.00403 (12)
N1	0.0178 (8)	0.0180 (8)	0.0221 (8)	0.0042 (7)	0.0081 (7)	0.0036 (7)
N2	0.0221 (9)	0.0172 (9)	0.0222 (8)	0.0041 (8)	0.0100 (7)	0.0041 (7)
N3	0.0258 (10)	0.0259 (10)	0.0300 (10)	0.0099 (9)	0.0112 (8)	0.0090 (8)
N4	0.0259 (10)	0.0270 (9)	0.0333 (10)	0.0026 (8)	0.0174 (8)	0.0039 (8)
N5	0.0363 (11)	0.0268 (10)	0.0278 (10)	0.0079 (9)	0.0165 (9)	0.0046 (8)
N6	0.0311 (11)	0.0284 (11)	0.0303 (10)	0.0077 (9)	0.0072 (9)	0.0094 (9)
O1	0.0260 (9)	0.0289 (9)	0.0577 (11)	−0.0060 (8)	0.0245 (8)	−0.0050 (8)
O2	0.0229 (8)	0.0233 (7)	0.0293 (8)	0.0036 (7)	0.0110 (6)	0.0014 (6)
O3W	0.0462 (11)	0.0399 (10)	0.0430 (10)	0.0044 (9)	0.0217 (9)	0.0032 (8)
O4W	0.0473 (10)	0.0311 (9)	0.0383 (9)	0.0131 (8)	0.0229 (8)	0.0133 (7)
C1	0.0187 (10)	0.0207 (10)	0.0261 (10)	0.0062 (9)	0.0102 (8)	0.0059 (8)
C2	0.0285 (12)	0.0261 (11)	0.0287 (11)	0.0041 (10)	0.0163 (10)	0.0021 (9)
C3	0.0200 (11)	0.0216 (10)	0.0303 (11)	0.0060 (9)	0.0077 (9)	0.0022 (9)

Geometric parameters (Å, º)

Ni1—N2^i	2.0745 (19)	N5—H5A	0.904 (17)
Ni1—N1	2.0825 (18)	N5—H5B	0.848 (17)
Ni1—N3	2.106 (2)	N5—H5C	0.863 (17)
Ni1—N5	2.110 (2)	N6—H6A	0.861 (17)
Ni1—N6	2.114 (2)	N6—H6B	0.857 (17)
Ni1—O2	2.1651 (18)	N6—H6C	0.864 (17)
N1—C1	1.327 (3)	O1—C3	1.237 (3)
N1—N2	1.367 (2)	O2—C3	1.272 (3)
N2—C2	1.337 (3)	O3W—H3WA	0.814 (17)
N2—Ni1^i	2.0745 (19)	O3W—H3WB	0.835 (17)
N3—H3A	0.831 (16)	O4W—H4WA	0.827 (17)
N3—H3B	0.833 (17)	O4W—H4WB	0.833 (17)
N3—H3C	0.805 (16)	C1—C3	1.508 (3)
N4—C1	1.341 (3)	C2—H2	0.9300
N4—C2	1.348 (3)
N2^i—Ni1—N1	99.08 (7)	H3B—N3—H3C	107 (3)
N2^i—Ni1—N3	90.35 (8)	C1—N4—C2	101.33 (18)
N1—Ni1—N3	86.20 (8)	Ni1—N5—H5A	118.3 (16)
N2^i—Ni1—N5	93.72 (9)	Ni1—N5—H5B	112.4 (18)
N1—Ni1—N5	166.82 (7)	H5A—N5—H5B	101 (2)
N3—Ni1—N5	90.62 (8)	Ni1—N5—H5C	113.6 (17)
N2^i—Ni1—N6	90.82 (8)	H5A—N5—H5C	104 (2)
N1—Ni1—N6	90.24 (8)	H5B—N5—H5C	106 (2)
N3—Ni1—N6	176.38 (8)	Ni1—N6—H6A	114.2 (19)
N5—Ni1—N6	92.72 (9)	Ni1—N6—H6B	107.5 (19)
N2^i—Ni1—O2	176.40 (6)	H6A—N6—H6B	106 (2)
N1—Ni1—O2	77.32 (7)	Ni1—N6—H6C	113.8 (18)
N3—Ni1—O2	89.58 (8)	H6A—N6—H6C	108 (3)
N5—Ni1—O2	89.88 (8)	H6B—N6—H6C	106 (2)
N6—Ni1—O2	89.05 (8)	C3—O2—Ni1	115.74 (12)
C1—N1—N2	106.05 (17)	H3WA—O3W—H3WB	120 (3)
C1—N1—Ni1	114.02 (13)	H4WA—O4W—H4WB	116 (3)
N2—N1—Ni1	138.46 (13)	N1—C1—N4	113.83 (17)
C2—N2—N1	104.97 (16)	N1—C1—C3	118.14 (18)
C2—N2—Ni1^i	133.02 (14)	N4—C1—C3	127.96 (19)
N1—N2—Ni1^i	121.86 (14)	N2—C2—N4	113.81 (18)
Ni1—N3—H3A	106.7 (17)	N2—C2—H2	123.1
Ni1—N3—H3B	118.6 (19)	N4—C2—H2	123.1
H3A—N3—H3B	101 (3)	O1—C3—O2	126.26 (18)
Ni1—N3—H3C	106.5 (19)	O1—C3—C1	119.6 (2)
H3A—N3—H3C	117 (3)	O2—C3—C1	114.12 (18)

Symmetry code: (i) −x, −y+1, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3B···O1^ii	0.83 (2)	2.20 (2)	3.010 (3)	163 (2)
N3—H3C···O4W^iii	0.81 (2)	2.65 (2)	3.307 (3)	139 (2)
N5—H5A···O3W^ii	0.90 (2)	2.23 (2)	3.123 (3)	168 (2)
N5—H5C···O2^iii	0.86 (2)	2.47 (2)	3.286 (3)	157 (2)
N6—H6A···O3W^iv	0.86 (2)	2.37 (2)	3.193 (3)	161 (3)
N6—H6C···O4W	0.86 (2)	2.21 (2)	3.067 (3)	175 (3)
O3W—H3WA···O1^v	0.81 (2)	2.07 (2)	2.805 (3)	151 (3)
O3W—H3WB···O4W	0.84 (2)	1.99 (2)	2.821 (3)	177 (4)
O4W—H4WA···N4^vi	0.83 (2)	1.99 (2)	2.802 (3)	168 (3)
O4W—H4WB···O2^iii	0.83 (2)	1.97 (2)	2.795 (2)	169 (3)

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

catena-Poly[[[diamminediaquacopper(II)]-µ-1,2,4-triazol-4-ide-3-carboxylato-κ³N¹:N⁴,O-[diamminecopper(II)]-µ-1,2,4-triazol-4-ide-3-carboxylato-κ³N⁴,O:N¹] dihydrate] (II)

Crystal data

[Cu(C3HN3O2)(NH3)2(H2O)]·H2O	Z = 2
Mr = 244.72	F(000) = 250
Triclinic, P1	Dx = 1.880 Mg m^−3
a = 7.2183 (14) Å	Mo Kα radiation, λ = 0.71073 Å
b = 7.4079 (15) Å	Cell parameters from 4227 reflections
c = 9.887 (2) Å	θ = 3.1–25.0°
α = 72.45 (3)°	µ = 2.52 mm^−1
β = 68.82 (3)°	T = 293 K
γ = 62.74 (3)°	Block, blue
V = 432.3 (2) Å^3	0.31 × 0.28 × 0.26 mm

Data collection

Rigaku MM007-HF CCD (Saturn 724+) diffractometer	1248 reflections with I > 2σ(I)
Radiation source: rotating anode	Rint = 0.055
ω scans at fixed χ = 45°	θmax = 25.0°, θmin = 3.1°
Absorption correction: multi-scan SADABS	h = −8→8
Tmin = 0.509, Tmax = 0.560	k = −8→8
3353 measured reflections	l = −11→11
1500 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.052	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.145	H-atom parameters constrained
S = 1.04	w = 1/[σ^2(Fo^2) + (0.094P)^2] where P = (Fo^2 + 2Fc^2)/3
1500 reflections	(Δ/σ)max < 0.001
123 parameters	Δρmax = 1.40 e Å^−3
0 restraints	Δρmin = −0.67 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.

Refinement. SHELXTL

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

	x	y	z	Uiso*/Ueq
Cu1	0.5000	0.5000	0.5000	0.0203 (3)
Cu2	1.0000	0.0000	0.0000	0.0256 (3)
N1	0.8601 (6)	0.0948 (5)	0.1951 (4)	0.0275 (8)
N2	0.8583 (6)	−0.0372 (5)	0.3266 (4)	0.0262 (8)
N3	1.1397 (6)	0.2126 (6)	−0.0815 (4)	0.0377 (9)
H3A	1.0438	0.3343	−0.1110	0.056*
H3B	1.2534	0.1717	−0.1574	0.056*
H3C	1.1822	0.2236	−0.0114	0.056*
N4	0.6732 (5)	0.2867 (5)	0.3698 (4)	0.0210 (7)
N5	0.7753 (5)	0.5002 (6)	0.5067 (5)	0.0391 (10)
H5A	0.7865	0.4597	0.5988	0.059*
H5B	0.7736	0.6268	0.4744	0.059*
H5C	0.8877	0.4143	0.4498	0.059*
O1	0.7837 (6)	−0.1767 (5)	0.6347 (4)	0.0396 (9)
O2	0.5882 (5)	0.1518 (5)	0.6707 (3)	0.0312 (7)
O3W	1.3282 (5)	−0.2432 (5)	0.1031 (4)	0.0441 (9)
H3WA	1.4356	−0.2944	0.0389	0.066*
H3WB	1.3217	−0.1799	0.1630	0.066*
O4W	0.2790 (7)	0.3937 (6)	0.1034 (4)	0.0468 (10)
H4WA	0.3110	0.2747	0.1495	0.070*
H4WB	0.2756	0.4872	0.1344	0.070*
C1	0.7449 (6)	0.0841 (6)	0.4283 (4)	0.0221 (9)
C2	0.7486 (6)	0.2854 (7)	0.2241 (5)	0.0272 (10)
H2	0.7255	0.4030	0.1528	0.033*
C3	0.7024 (7)	0.0138 (7)	0.5917 (5)	0.0257 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0205 (4)	0.0178 (4)	0.0216 (5)	−0.0045 (3)	−0.0007 (3)	−0.0129 (3)
Cu2	0.0368 (5)	0.0207 (5)	0.0150 (4)	−0.0105 (3)	0.0022 (3)	−0.0097 (3)
N1	0.0379 (19)	0.0169 (17)	0.0193 (18)	−0.0053 (15)	−0.0025 (16)	−0.0069 (14)
N2	0.0356 (19)	0.0199 (17)	0.0173 (17)	−0.0071 (14)	−0.0006 (15)	−0.0090 (14)
N3	0.042 (2)	0.040 (2)	0.034 (2)	−0.0165 (18)	−0.0026 (18)	−0.0167 (18)
N4	0.0249 (16)	0.0171 (16)	0.0167 (16)	−0.0040 (14)	−0.0012 (14)	−0.0094 (14)
N5	0.0250 (18)	0.035 (2)	0.063 (3)	−0.0070 (16)	−0.0108 (18)	−0.025 (2)
O1	0.061 (2)	0.0268 (18)	0.0216 (17)	−0.0126 (16)	−0.0044 (16)	−0.0059 (15)
O2	0.0408 (16)	0.0273 (16)	0.0186 (14)	−0.0091 (13)	0.0001 (13)	−0.0113 (13)
O3W	0.051 (2)	0.044 (2)	0.0364 (19)	−0.0145 (16)	−0.0108 (16)	−0.0119 (17)
O4W	0.066 (2)	0.041 (2)	0.031 (2)	−0.0219 (19)	−0.0108 (19)	−0.0029 (17)
C1	0.029 (2)	0.0179 (19)	0.017 (2)	−0.0095 (16)	−0.0018 (17)	−0.0053 (16)
C2	0.036 (2)	0.022 (2)	0.020 (2)	−0.0079 (18)	−0.0001 (19)	−0.0125 (17)
C3	0.030 (2)	0.026 (2)	0.022 (2)	−0.0106 (18)	−0.0021 (18)	−0.0100 (19)

Geometric parameters (Å, º)

Cu1—N4^i	1.992 (3)	N3—H3B	0.8900
Cu1—N4	1.992 (3)	N3—H3C	0.8900
Cu1—N5	2.013 (3)	N4—C2	1.345 (5)
Cu1—N5^i	2.013 (3)	N4—C1	1.355 (5)
Cu1—O2^i	2.560 (3)	N5—H5A	0.8900
Cu1—O2	2.560 (3)	N5—H5B	0.8900
Cu2—N1	1.999 (3)	N5—H5C	0.8900
Cu2—N1^ii	1.999 (3)	O1—C3	1.256 (6)
Cu2—N3	2.061 (4)	O2—C3	1.256 (5)
Cu2—N3^ii	2.061 (4)	O3W—H3WA	0.8171
Cu2—O3W	2.574 (3)	O3W—H3WB	0.8365
Cu2—O3W^ii	2.574 (3)	O4W—H4WA	0.8282
N1—C2	1.327 (5)	O4W—H4WB	0.8248
N1—N2	1.370 (5)	C1—C3	1.502 (6)
N2—C1	1.329 (5)	C2—H2	0.9300
N3—H3A	0.8900
N4^i—Cu1—N4	180.00 (16)	N2—N1—Cu2	123.3 (3)
N4^i—Cu1—N5	90.48 (14)	C1—N2—N1	104.9 (3)
N4—Cu1—N5	89.52 (14)	Cu2—N3—H3A	109.5
N4^i—Cu1—N5^i	89.52 (14)	Cu2—N3—H3B	109.5
N4—Cu1—N5^i	90.48 (14)	H3A—N3—H3B	109.5
N5—Cu1—N5^i	180.0	Cu2—N3—H3C	109.5
N4^i—Cu1—O2^i	73.78 (12)	H3A—N3—H3C	109.5
N4—Cu1—O2^i	106.22 (12)	H3B—N3—H3C	109.5
N5—Cu1—O2^i	92.24 (14)	C2—N4—C1	103.3 (3)
N5^i—Cu1—O2^i	87.76 (14)	C2—N4—Cu1	136.3 (3)
N4^i—Cu1—O2	106.22 (12)	C1—N4—Cu1	120.4 (3)
N4—Cu1—O2	73.78 (12)	Cu1—N5—H5A	109.5
N5—Cu1—O2	87.76 (14)	Cu1—N5—H5B	109.5
N5^i—Cu1—O2	92.24 (14)	H5A—N5—H5B	109.5
O2^i—Cu1—O2	180.0	Cu1—N5—H5C	109.5
N1—Cu2—N1^ii	180.0	H5A—N5—H5C	109.5
N1—Cu2—N3	91.79 (15)	H5B—N5—H5C	109.5
N1^ii—Cu2—N3	88.21 (15)	C3—O2—Cu1	107.8 (2)
N1—Cu2—N3^ii	88.21 (15)	Cu2—O3W—H3WA	112.1
N1^ii—Cu2—N3^ii	91.79 (15)	Cu2—O3W—H3WB	103.6
N3—Cu2—N3^ii	180.0	H3WA—O3W—H3WB	125.4
N1—Cu2—O3W	86.07 (13)	H4WA—O4W—H4WB	121.7
N1^ii—Cu2—O3W	93.93 (13)	N2—C1—N4	112.7 (3)
N3—Cu2—O3W	87.72 (13)	N2—C1—C3	125.8 (3)
N3^ii—Cu2—O3W	92.28 (13)	N4—C1—C3	121.4 (3)
N1—Cu2—O3W^ii	93.93 (13)	N1—C2—N4	111.3 (4)
N1^ii—Cu2—O3W^ii	86.07 (13)	N1—C2—H2	124.4
N3—Cu2—O3W^ii	92.28 (13)	N4—C2—H2	124.4
N3^ii—Cu2—O3W^ii	87.72 (13)	O1—C3—O2	127.0 (4)
O3W—Cu2—O3W^ii	180.0	O1—C3—C1	116.5 (4)
C2—N1—N2	107.8 (3)	O2—C3—C1	116.5 (4)
C2—N1—Cu2	128.8 (3)
C2—N1—N2—C1	−0.4 (4)	Cu2—N1—C2—N4	177.8 (3)
Cu2—N1—N2—C1	−177.9 (3)	C1—N4—C2—N1	−0.4 (4)
N1—N2—C1—N4	0.1 (4)	Cu1—N4—C2—N1	179.5 (3)
N1—N2—C1—C3	−177.7 (4)	Cu1—O2—C3—O1	177.6 (4)
C2—N4—C1—N2	0.1 (4)	Cu1—O2—C3—C1	−2.9 (4)
Cu1—N4—C1—N2	−179.8 (3)	N2—C1—C3—O1	0.7 (6)
C2—N4—C1—C3	178.1 (4)	N4—C1—C3—O1	−177.0 (4)
Cu1—N4—C1—C3	−1.8 (5)	N2—C1—C3—O2	−178.9 (4)
N2—N1—C2—N4	0.5 (5)	N4—C1—C3—O2	3.5 (6)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3A···O4W^iii	0.89	2.27	3.115 (6)	158
N3—H3B···O2^iv	0.89	2.37	3.207 (5)	157
N3—H3C···O4W^v	0.89	2.37	3.194 (5)	154
N5—H5B···O1^vi	0.89	2.49	3.057 (5)	122
N5—H5C···O1^vii	0.89	2.25	3.106 (5)	162
O3W—H3WA···O4W^ii	0.82	1.98	2.783 (6)	169
O3W—H3WB···O2^vii	0.84	2.07	2.844 (4)	154
O4W—H4WA···O1^viii	0.83	2.00	2.608 (5)	129
O4W—H4WB···O3W^ix	0.82	2.11	2.869 (5)	152
C2—H2···O4W^iii	0.93	2.53	3.401 (7)	156

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

(µ-5-Amino-1,2,4-triazol-1-ide-3-carboxylato-κ²N¹:N²)di-µ-hydroxido-κ⁴O:O-bis[triamminecobalt(III)] nitrate hydroxide trihydrate (III)

Crystal data

[Co2(C3H2N4O2)(OH)2(NH3)6](NO3)(OH)·3H2O	F(000) = 1064
Mr = 513.23	Dx = 1.867 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 7.0765 (14) Å	Cell parameters from 17515 reflections
b = 12.676 (3) Å	θ = 3.2–25.0°
c = 20.591 (4) Å	µ = 1.89 mm^−1
β = 98.70 (3)°	T = 293 K
V = 1825.8 (6) Å^3	Block, red
Z = 4	0.31 × 0.28 × 0.26 mm

Data collection

Rigaku MM007-HF CCD (Saturn 724+) diffractometer	2940 reflections with I > 2σ(I)
Radiation source: rotating anode	Rint = 0.043
ω scans at fixed χ = 45°	θmax = 25.0°, θmin = 3.2°
Absorption correction: multi-scan SADABS	h = −8→8
Tmin = 0.561, Tmax = 0.611	k = −15→15
13577 measured reflections	l = −24→24
3212 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.031	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.084	Only H-atom coordinates refined
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0482P)^2 + 1.1006P] where P = (Fo^2 + 2Fc^2)/3
3212 reflections	(Δ/σ)max = 0.001
332 parameters	Δρmax = 0.53 e Å^−3
31 restraints	Δρmin = −0.50 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.

Refinement. SHELXTL

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

	x	y	z	Uiso*/Ueq
Co1	0.33049 (4)	0.79322 (2)	0.06762 (2)	0.02144 (12)
Co2	0.33651 (4)	0.60722 (3)	0.14051 (2)	0.02182 (12)
N1	0.2789 (3)	0.67233 (16)	0.01205 (10)	0.0232 (4)
N2	0.2814 (3)	0.57823 (16)	0.04587 (10)	0.0226 (4)
N3	0.2088 (4)	0.7206 (2)	−0.10064 (12)	0.0387 (6)
H3A	0.188 (5)	0.695 (3)	−0.1392 (11)	0.046*
H3B	0.227 (5)	0.7861 (16)	−0.0923 (17)	0.046*
N4	0.2058 (3)	0.54445 (17)	−0.06113 (10)	0.0270 (5)
N5	0.1132 (4)	0.87067 (19)	0.02078 (12)	0.0318 (5)
H5A	0.149 (5)	0.907 (2)	−0.0110 (13)	0.038*
H5B	0.016 (4)	0.828 (2)	0.0091 (16)	0.038*
H5C	0.068 (4)	0.913 (2)	0.0483 (14)	0.038*
N6	0.5164 (3)	0.84978 (19)	0.01593 (11)	0.0294 (5)
H6A	0.459 (4)	0.875 (2)	−0.0207 (11)	0.035*
H6B	0.587 (4)	0.800 (2)	0.0073 (16)	0.035*
H6C	0.591 (4)	0.897 (2)	0.0371 (15)	0.035*
N7	0.3866 (4)	0.90708 (19)	0.13095 (12)	0.0308 (5)
H7A	0.291 (3)	0.943 (2)	0.1391 (15)	0.037*
H7B	0.471 (4)	0.953 (2)	0.1272 (16)	0.037*
H7C	0.443 (4)	0.887 (2)	0.1675 (11)	0.037*
N8	0.3956 (3)	0.6511 (2)	0.23194 (11)	0.0302 (5)
H8A	0.302 (3)	0.678 (2)	0.2467 (15)	0.036*
H8B	0.476 (4)	0.7030 (19)	0.2360 (16)	0.036*
H8C	0.448 (4)	0.604 (2)	0.2595 (14)	0.036*
N9	0.5203 (3)	0.4948 (2)	0.15522 (12)	0.0308 (5)
H9A	0.611 (4)	0.508 (2)	0.1343 (14)	0.037*
H9B	0.570 (4)	0.485 (2)	0.1949 (10)	0.037*
H9C	0.471 (4)	0.4377 (18)	0.1417 (15)	0.037*
N10	0.1319 (3)	0.51865 (19)	0.16301 (11)	0.0298 (5)
H10A	0.076 (4)	0.549 (2)	0.1921 (13)	0.036*
H10B	0.163 (4)	0.4578 (17)	0.1761 (15)	0.036*
H10C	0.052 (4)	0.504 (2)	0.1293 (12)	0.036*
N11	0.8447 (4)	0.0130 (2)	0.13634 (13)	0.0446 (6)
O1	0.2654 (4)	0.35777 (16)	0.07150 (10)	0.0466 (5)
O2	0.1859 (3)	0.32897 (15)	−0.03610 (10)	0.0376 (5)
O3	0.1700 (2)	0.72718 (14)	0.12350 (9)	0.0249 (4)
H3	0.075 (3)	0.706 (2)	0.1033 (15)	0.037*
O4	0.5190 (2)	0.70912 (14)	0.12014 (9)	0.0251 (4)
H4	0.596 (5)	0.688 (3)	0.0980 (17)	0.038*
O9	0.7091 (3)	0.03208 (18)	0.09060 (10)	0.0467 (5)
O10	0.8116 (4)	−0.00371 (19)	0.19519 (10)	0.0519 (6)
O11	1.0152 (3)	0.0116 (2)	0.12508 (16)	0.0673 (8)
O5W	0.2034 (4)	0.6831 (2)	0.75766 (12)	0.0513 (6)
H5WA	0.294 (5)	0.727 (3)	0.755 (2)	0.077*
H5WB	0.216 (6)	0.625 (2)	0.738 (2)	0.077*
O6W	0.9492 (4)	0.6341 (2)	0.26977 (13)	0.0634 (7)
H6WA	1.028 (6)	0.656 (4)	0.3010 (18)	0.095*
H6WB	0.867 (5)	0.591 (3)	0.277 (2)	0.095*
O7W	0.3576 (4)	0.3604 (2)	0.26183 (13)	0.0573 (6)
H7WA	0.378 (6)	0.311 (2)	0.2906 (18)	0.086*
H7WB	0.433 (6)	0.415 (2)	0.274 (2)	0.089 (16)*
O8	0.2846 (4)	0.1600 (2)	0.11963 (18)	0.0751 (9)
H8	0.176 (4)	0.141 (4)	0.118 (3)	0.113*
C1	0.2316 (4)	0.6490 (2)	−0.05156 (12)	0.0251 (5)
C2	0.2390 (3)	0.5042 (2)	0.00024 (12)	0.0241 (5)
C3	0.2281 (4)	0.3871 (2)	0.01313 (14)	0.0286 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.02478 (19)	0.0212 (2)	0.01836 (19)	0.00119 (13)	0.00348 (13)	−0.00048 (12)
Co2	0.02290 (19)	0.0251 (2)	0.01751 (19)	0.00129 (13)	0.00339 (13)	0.00115 (12)
N1	0.0297 (11)	0.0215 (10)	0.0184 (10)	0.0016 (8)	0.0038 (8)	0.0013 (8)
N2	0.0260 (10)	0.0212 (10)	0.0212 (10)	0.0026 (8)	0.0052 (8)	0.0018 (8)
N3	0.0650 (17)	0.0313 (13)	0.0187 (12)	−0.0036 (12)	0.0024 (11)	0.0007 (10)
N4	0.0321 (11)	0.0279 (11)	0.0211 (11)	−0.0001 (9)	0.0044 (8)	−0.0037 (9)
N5	0.0364 (13)	0.0314 (13)	0.0272 (12)	0.0081 (10)	0.0034 (10)	0.0037 (10)
N6	0.0356 (12)	0.0267 (12)	0.0273 (12)	0.0008 (10)	0.0094 (10)	0.0029 (9)
N7	0.0330 (12)	0.0291 (12)	0.0301 (12)	−0.0025 (10)	0.0037 (10)	−0.0067 (10)
N8	0.0324 (12)	0.0376 (13)	0.0205 (11)	−0.0004 (10)	0.0035 (9)	0.0014 (10)
N9	0.0323 (12)	0.0338 (13)	0.0271 (12)	0.0061 (10)	0.0066 (10)	0.0057 (10)
N10	0.0315 (12)	0.0315 (12)	0.0268 (12)	−0.0039 (10)	0.0058 (9)	−0.0004 (10)
N11	0.0459 (15)	0.0354 (14)	0.0518 (17)	−0.0039 (11)	0.0048 (13)	−0.0054 (12)
O1	0.0716 (15)	0.0281 (11)	0.0386 (12)	−0.0008 (11)	0.0038 (11)	0.0066 (9)
O2	0.0411 (11)	0.0277 (10)	0.0435 (12)	−0.0003 (8)	0.0050 (9)	−0.0099 (9)
O3	0.0232 (8)	0.0288 (9)	0.0232 (9)	0.0009 (7)	0.0048 (7)	−0.0013 (7)
O4	0.0237 (9)	0.0299 (10)	0.0219 (9)	−0.0004 (7)	0.0038 (7)	0.0015 (7)
O9	0.0481 (12)	0.0513 (13)	0.0352 (11)	−0.0065 (10)	−0.0109 (10)	0.0101 (10)
O10	0.0730 (16)	0.0571 (14)	0.0247 (11)	−0.0018 (12)	0.0050 (10)	0.0097 (10)
O11	0.0359 (13)	0.0616 (16)	0.109 (2)	0.0006 (11)	0.0262 (13)	−0.0167 (15)
O5W	0.0575 (15)	0.0589 (15)	0.0378 (13)	0.0175 (12)	0.0080 (11)	0.0011 (11)
O6W	0.0737 (19)	0.0684 (18)	0.0539 (16)	−0.0044 (14)	0.0288 (13)	0.0037 (14)
O7W	0.0602 (15)	0.0557 (16)	0.0575 (16)	−0.0088 (13)	0.0134 (12)	0.0070 (13)
O8	0.0528 (15)	0.0547 (17)	0.118 (3)	0.0005 (13)	0.0132 (17)	0.0362 (17)
C1	0.0283 (12)	0.0277 (13)	0.0192 (12)	0.0026 (10)	0.0033 (10)	−0.0011 (10)
C2	0.0210 (11)	0.0261 (13)	0.0258 (12)	0.0011 (10)	0.0053 (9)	−0.0018 (10)
C3	0.0257 (13)	0.0227 (13)	0.0386 (16)	0.0013 (10)	0.0088 (11)	−0.0024 (11)

Geometric parameters (Å, º)

Co1—O4	1.9103 (18)	N7—H7B	0.844 (18)
Co1—N1	1.914 (2)	N7—H7C	0.838 (18)
Co1—O3	1.9261 (19)	N8—H8A	0.842 (18)
Co1—N7	1.945 (2)	N8—H8B	0.867 (18)
Co1—N6	1.950 (2)	N8—H8C	0.870 (18)
Co1—N5	1.952 (2)	N9—H9A	0.844 (18)
Co2—O4	1.9174 (18)	N9—H9B	0.849 (18)
Co2—N9	1.922 (2)	N9—H9C	0.833 (18)
Co2—O3	1.9231 (18)	N10—H10A	0.858 (18)
Co2—N10	1.943 (2)	N10—H10B	0.835 (18)
Co2—N8	1.947 (2)	N10—H10C	0.847 (18)
Co2—N2	1.963 (2)	N11—O9	1.262 (3)
N1—C1	1.335 (3)	N11—O11	1.263 (3)
N1—N2	1.380 (3)	N11—O10	1.286 (3)
N2—C2	1.330 (3)	O1—C3	1.248 (4)
N3—C1	1.350 (4)	O2—C3	1.252 (3)
N3—H3A	0.848 (18)	O3—H3	0.783 (18)
N3—H3B	0.855 (18)	O4—H4	0.81 (4)
N4—C1	1.348 (3)	O5W—H5WA	0.859 (19)
N4—C2	1.350 (3)	O5W—H5WB	0.849 (19)
N5—H5A	0.869 (18)	O6W—H6WA	0.830 (19)
N5—H5B	0.880 (18)	O6W—H6WB	0.833 (19)
N5—H5C	0.878 (18)	O7W—H7WA	0.859 (18)
N6—H6A	0.863 (18)	O7W—H7WB	0.885 (19)
N6—H6B	0.845 (18)	O8—H8	0.81 (2)
N6—H6C	0.875 (18)	C2—C3	1.512 (3)
N7—H7A	0.848 (18)
O4—Co1—N1	86.87 (8)	Co1—N6—H6C	113 (2)
O4—Co1—O3	81.01 (8)	H6A—N6—H6C	110 (3)
N1—Co1—O3	86.14 (8)	H6B—N6—H6C	107 (3)
O4—Co1—N7	88.87 (9)	Co1—N7—H7A	116 (2)
N1—Co1—N7	174.69 (10)	Co1—N7—H7B	122 (2)
O3—Co1—N7	90.06 (10)	H7A—N7—H7B	104 (3)
O4—Co1—N6	92.47 (9)	Co1—N7—H7C	113 (2)
N1—Co1—N6	92.95 (10)	H7A—N7—H7C	106 (3)
O3—Co1—N6	173.46 (9)	H7B—N7—H7C	93 (3)
N7—Co1—N6	90.41 (11)	Co2—N8—H8A	114 (2)
O4—Co1—N5	172.28 (10)	Co2—N8—H8B	111 (2)
N1—Co1—N5	92.43 (10)	H8A—N8—H8B	101 (3)
O3—Co1—N5	91.27 (10)	Co2—N8—H8C	116 (2)
N7—Co1—N5	91.36 (11)	H8A—N8—H8C	109 (3)
N6—Co1—N5	95.24 (11)	H8B—N8—H8C	105 (3)
O4—Co2—N9	94.12 (10)	Co2—N9—H9A	109 (2)
O4—Co2—O3	80.90 (8)	Co2—N9—H9B	116 (2)
N9—Co2—O3	175.01 (9)	H9A—N9—H9B	106 (3)
O4—Co2—N10	172.94 (9)	Co2—N9—H9C	111 (2)
N9—Co2—N10	92.57 (11)	H9A—N9—H9C	109 (3)
O3—Co2—N10	92.41 (9)	H9B—N9—H9C	107 (3)
O4—Co2—N8	88.05 (9)	Co2—N10—H10A	111 (2)
N9—Co2—N8	91.04 (11)	Co2—N10—H10B	116 (2)
O3—Co2—N8	89.22 (9)	H10A—N10—H10B	108 (3)
N10—Co2—N8	89.60 (10)	Co2—N10—H10C	111 (2)
O4—Co2—N2	87.02 (8)	H10A—N10—H10C	111 (3)
N9—Co2—N2	92.61 (10)	H10B—N10—H10C	99 (3)
O3—Co2—N2	86.73 (8)	O9—N11—O11	120.4 (3)
N10—Co2—N2	94.90 (9)	O9—N11—O10	120.6 (3)
N8—Co2—N2	174.07 (10)	O11—N11—O10	119.1 (3)
C1—N1—N2	106.60 (19)	Co2—O3—Co1	92.99 (8)
C1—N1—Co1	139.54 (18)	Co2—O3—H3	106 (2)
N2—N1—Co1	113.79 (15)	Co1—O3—H3	112 (3)
C2—N2—N1	105.60 (19)	Co1—O4—Co2	93.66 (8)
C2—N2—Co2	145.40 (18)	Co1—O4—H4	110 (2)
N1—N2—Co2	108.95 (14)	Co2—O4—H4	116 (2)
C1—N3—H3A	116 (2)	H5WA—O5W—H5WB	113 (3)
C1—N3—H3B	120 (2)	H6WA—O6W—H6WB	118 (3)
H3A—N3—H3B	124 (3)	H7WA—O7W—H7WB	110 (3)
C1—N4—C2	103.5 (2)	N1—C1—N4	111.7 (2)
Co1—N5—H5A	110 (2)	N1—C1—N3	124.7 (2)
Co1—N5—H5B	110 (2)	N4—C1—N3	123.6 (2)
H5A—N5—H5B	115 (3)	N2—C2—N4	112.6 (2)
Co1—N5—H5C	109 (2)	N2—C2—C3	125.5 (2)
H5A—N5—H5C	110 (3)	N4—C2—C3	121.9 (2)
H5B—N5—H5C	102 (3)	O1—C3—O2	126.5 (2)
Co1—N6—H6A	110 (2)	O1—C3—C2	116.9 (2)
Co1—N6—H6B	108 (2)	O2—C3—C2	116.6 (2)
H6A—N6—H6B	108 (3)
C1—N1—N2—C2	1.1 (3)	N1—N2—C2—N4	−1.1 (3)
Co1—N1—N2—C2	178.61 (15)	Co2—N2—C2—N4	175.8 (2)
C1—N1—N2—Co2	−176.96 (16)	N1—N2—C2—C3	178.7 (2)
Co1—N1—N2—Co2	0.51 (19)	Co2—N2—C2—C3	−4.4 (5)
N2—N1—C1—N4	−0.9 (3)	C1—N4—C2—N2	0.5 (3)
Co1—N1—C1—N4	−177.30 (19)	C1—N4—C2—C3	−179.3 (2)
N2—N1—C1—N3	178.1 (3)	N2—C2—C3—O1	−1.3 (4)
Co1—N1—C1—N3	1.6 (4)	N4—C2—C3—O1	178.5 (2)
C2—N4—C1—N1	0.2 (3)	N2—C2—C3—O2	180.0 (2)
C2—N4—C1—N3	−178.7 (3)	N4—C2—C3—O2	−0.2 (4)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3A···O5W^i	0.85 (2)	2.15 (2)	2.951 (3)	158 (3)
N3—H3B···O9^ii	0.86 (2)	2.35 (2)	3.190 (3)	169 (3)
N5—H5A···O9^ii	0.87 (2)	2.19 (2)	3.039 (3)	166 (3)
N5—H5B···O2^iii	0.88 (2)	2.56 (2)	3.344 (3)	149 (3)
N5—H5C···O11^iv	0.88 (2)	2.09 (2)	2.955 (4)	168 (3)
N6—H6A···O9^ii	0.86 (2)	2.09 (2)	2.922 (3)	163 (3)
N6—H6B···O2^ii	0.85 (2)	2.30 (2)	3.079 (3)	153 (3)
N6—H6C···O9^v	0.88 (2)	2.13 (2)	2.988 (3)	166 (3)
N7—H7A···O11^iv	0.85 (2)	2.12 (2)	2.929 (3)	159 (3)
N7—H7A···O7W^vi	0.85 (2)	2.65 (3)	3.060 (4)	111 (3)
N7—H7B···O9^v	0.84 (2)	2.19 (2)	2.997 (3)	160 (3)
N7—H7B···O10^v	0.84 (2)	2.66 (3)	3.297 (4)	134 (3)
N7—H7C···O5W^vii	0.84 (2)	2.57 (2)	3.372 (4)	161 (3)
N8—H8A···O7W^vi	0.84 (2)	2.56 (3)	3.215 (4)	135 (3)
N8—H8B···O5W^vii	0.87 (2)	2.16 (2)	3.016 (3)	171 (3)
N8—H8C···N11^viii	0.87 (2)	2.67 (2)	3.506 (4)	162 (3)
N8—H8C···O10^viii	0.87 (2)	2.27 (2)	3.075 (3)	154 (3)
N8—H8C···O11^viii	0.87 (2)	2.62 (2)	3.411 (4)	151 (3)
N9—H9A···N4^ii	0.84 (2)	2.23 (2)	2.982 (3)	148 (3)
N9—H9B···O10^viii	0.85 (2)	2.30 (2)	3.130 (3)	167 (3)
N9—H9C···O1	0.83 (2)	2.14 (2)	2.881 (3)	148 (3)
N10—H10A···O6W^ix	0.86 (2)	2.23 (2)	3.083 (4)	176 (3)
N10—H10B···O7W	0.84 (2)	2.41 (2)	3.120 (4)	143 (3)
N10—H10C···N4^iii	0.85 (2)	2.21 (2)	3.039 (3)	165 (3)
O3—H3···O2^iii	0.78 (2)	2.18 (2)	2.952 (3)	170 (3)
O4—H4···O2^ii	0.81 (4)	2.15 (4)	2.947 (3)	166 (3)
O5W—H5WA···O6W^x	0.86 (2)	2.07 (2)	2.886 (4)	157 (4)
O5W—H5WB···O10^xi	0.85 (2)	1.95 (2)	2.776 (3)	165 (4)
O6W—H6WA···O8^viii	0.83 (2)	1.94 (3)	2.746 (4)	162 (5)
O6W—H6WB···N11^viii	0.83 (2)	2.68 (3)	3.411 (4)	148 (4)
O6W—H6WB···O10^viii	0.83 (2)	1.89 (2)	2.717 (4)	174 (5)
O7W—H7WA···O3^xii	0.86 (2)	2.13 (3)	2.933 (3)	155 (5)
O7W—H7WB···N11^viii	0.89 (2)	2.56 (3)	3.353 (4)	149 (4)
O7W—H7WB···O10^viii	0.89 (2)	2.10 (3)	2.933 (4)	158 (4)
O7W—H7WB···O11^viii	0.89 (2)	2.39 (4)	3.045 (4)	131 (4)
O8—H8···O11^ix	0.81 (2)	2.01 (4)	2.693 (4)	142 (6)

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