Aqua(1H-imidazole-κN³)(triethanolamine-κ³O)copper(II) perchlorate hemi(benzene-1,4-dioxy­acetate)

The asymmetric unit of the title novel copper(II) complex, [Cu(C₆H₁₅NO₃)(C₃H₄N₂)(H₂O)](ClO₄)(C₁₀H₈O₆)_0.5, is com­posed of a Cu^II complex cation with triethanolamine and imidazole ligands, a perchlorate anion and half of a benzene-1,4-dioxy­acetate dianion. In the complex cation, the Cu^II ion is six-coordinate, with a distorted N₂O₄ octahedral geometry. A supramolecular network structure is formed by intermolecular hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.035
• wR factor = 0.092
• Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.99
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu1    -   O2       =       5.71 su
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Cl1
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.46
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2
              C10 H8 O6

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: RAPID AUTO (Rigaku, 1998); cell refinement: RAPID AUTO; data reduction: CrystalStructure (Molecular Structure Corporation and Rigaku, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXL97; software used to prepare material for publication: SHELXL97.

Aqua(1H-imidazole-κN³)(triethanolamine-κ³O)copper(II) perchlorate benzene-1,4-dioxyacetate hemisolvate

Crystal data

[Cu(C6H15NO3)(C3H4N2)(H2O)](ClO4)·0.5C10H8O6	Z = 2
Mr = 510.36	F(000) = 528
Triclinic, P1	Dx = 1.639 Mg m^−3
Hall symbol: -P 1	Melting point: not measured K
a = 8.629 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.059 (2) Å	Cell parameters from 4246 reflections
c = 13.254 (3) Å	θ = 3.1–27.3°
α = 94.48 (3)°	µ = 1.25 mm^−1
β = 95.15 (3)°	T = 293 K
γ = 114.49 (3)°	Prism, blue
V = 1034.2 (5) Å^3	0.36 × 0.26 × 0.21 mm

Data collection

Rigaku R-AXIS Rapid diffractometer	4659 independent reflections
Radiation source: fine-focus sealed tube	3908 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.018
Detector resolution: 10.000 pixels mm^-1	θmax = 27.4°, θmin = 3.0°
ω scans	h = −11→11
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −13→12
Tmin = 0.662, Tmax = 0.780	l = −17→17
7437 measured 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)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.092	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ^2(Fo^2) + (0.048P)^2 + 0.3927P] where P = (Fo^2 + 2Fc^2)/3
4659 reflections	(Δ/σ)max = 0.001
295 parameters	Δρmax = 0.43 e Å^−3
6 restraints	Δρmin = −0.27 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Cu1	0.59548 (3)	0.75650 (3)	0.175134 (18)	0.02979 (9)
Cl1	0.23464 (9)	0.12143 (8)	0.32151 (5)	0.05276 (17)
O1W	0.5058 (2)	0.89146 (19)	0.11156 (12)	0.0377 (4)
O1	0.7584 (3)	0.9618 (2)	0.29575 (14)	0.0486 (4)
O2	0.3454 (2)	0.5671 (2)	0.08956 (13)	0.0445 (4)
O3	0.6639 (2)	0.61315 (18)	0.24262 (12)	0.0368 (3)
O4	0.2827 (2)	−0.41834 (18)	0.88919 (12)	0.0436 (4)
O5	0.3404 (2)	−0.18084 (17)	0.91920 (11)	0.0401 (4)
O6	0.1407 (2)	−0.44461 (17)	0.70254 (11)	0.0404 (4)
O7	0.1305 (4)	0.1893 (3)	0.27884 (19)	0.0880 (8)
O8	0.3533 (4)	0.2145 (4)	0.4024 (2)	0.1305 (15)
O9	0.1258 (4)	−0.0121 (3)	0.3548 (2)	0.0940 (9)
O10	0.3216 (4)	0.0943 (4)	0.2415 (2)	0.0917 (9)
N1	0.4337 (2)	0.7190 (2)	0.28366 (13)	0.0342 (4)
N2	0.7654 (3)	0.7859 (2)	0.08107 (14)	0.0370 (4)
N3	0.8906 (3)	0.8190 (3)	−0.05603 (18)	0.0530 (6)
C1	0.4860 (4)	0.8600 (3)	0.35194 (19)	0.0473 (6)
H1B	0.4270	0.8401	0.4118	0.057*
H1A	0.4512	0.9258	0.3162	0.057*
C2	0.6769 (4)	0.9343 (3)	0.3852 (2)	0.0553 (7)
H2B	0.7074	1.0261	0.4285	0.066*
H2A	0.7130	0.8713	0.4234	0.066*
C3	0.2574 (3)	0.6748 (3)	0.2303 (2)	0.0449 (6)
H3B	0.2518	0.7579	0.2003	0.054*
H3A	0.1763	0.6478	0.2796	0.054*
C4	0.2068 (3)	0.5463 (3)	0.1475 (2)	0.0499 (6)
H4B	0.1764	0.4559	0.1781	0.060*
H4A	0.1069	0.5375	0.1025	0.060*
C5	0.4477 (3)	0.6038 (3)	0.34397 (18)	0.0427 (5)
H5A	0.3348	0.5400	0.3594	0.051*
H5B	0.5211	0.6510	0.4082	0.051*
C6	0.5206 (4)	0.5123 (3)	0.2867 (2)	0.0445 (6)
H6B	0.5586	0.4583	0.3329	0.053*
H6A	0.4342	0.4423	0.2336	0.053*
C7	0.7473 (3)	0.8002 (3)	−0.01679 (18)	0.0453 (6)
H7	0.6486	0.7976	−0.0532	0.054*
C8	1.0059 (4)	0.8158 (3)	0.0191 (2)	0.0544 (7)
H8	1.1166	0.8256	0.0133	0.065*
C9	0.9283 (3)	0.7958 (3)	0.1040 (2)	0.0473 (6)
H9	0.9774	0.7897	0.1679	0.057*
C10	0.2838 (3)	−0.3015 (2)	0.86247 (15)	0.0309 (4)
C11	0.2121 (3)	−0.3002 (2)	0.75445 (15)	0.0342 (5)
H11A	0.1243	−0.2636	0.7555	0.041*
H11B	0.3028	−0.2356	0.7195	0.041*
C12	0.0728 (3)	−0.4660 (2)	0.60130 (15)	0.0319 (4)
C13	0.0362 (3)	−0.3637 (3)	0.55254 (16)	0.0380 (5)
H13	0.0603	−0.2721	0.5877	0.046*
C14	0.0367 (3)	−0.6017 (3)	0.54910 (17)	0.0400 (5)
H14	0.0613	−0.6703	0.5822	0.048*
H19B	0.449 (3)	0.861 (3)	0.0553 (15)	0.043 (7)*
H18	0.323 (3)	0.570 (3)	0.0286 (14)	0.045 (8)*
H17	0.700 (3)	0.567 (3)	0.2083 (19)	0.044 (8)*
H16	0.860 (3)	0.984 (4)	0.311 (3)	0.076 (12)*
H15	0.904 (4)	0.834 (4)	−0.1185 (16)	0.068 (10)*
H19A	0.565 (3)	0.978 (2)	0.112 (2)	0.044 (8)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.03476 (16)	0.03057 (15)	0.02567 (13)	0.01480 (11)	0.00472 (10)	0.00666 (9)
Cl1	0.0496 (4)	0.0566 (4)	0.0437 (3)	0.0143 (3)	0.0006 (3)	0.0129 (3)
O1W	0.0454 (10)	0.0316 (9)	0.0322 (8)	0.0145 (8)	−0.0045 (7)	0.0046 (7)
O1	0.0489 (12)	0.0434 (10)	0.0418 (10)	0.0096 (9)	0.0015 (8)	0.0017 (7)
O2	0.0483 (10)	0.0491 (10)	0.0291 (8)	0.0157 (8)	−0.0029 (7)	0.0030 (7)
O3	0.0435 (9)	0.0352 (9)	0.0376 (8)	0.0213 (8)	0.0083 (7)	0.0087 (7)
O4	0.0657 (12)	0.0351 (9)	0.0290 (8)	0.0233 (8)	−0.0061 (7)	0.0013 (6)
O5	0.0530 (10)	0.0312 (8)	0.0284 (8)	0.0142 (8)	−0.0076 (7)	−0.0034 (6)
O6	0.0605 (11)	0.0299 (8)	0.0258 (7)	0.0190 (8)	−0.0128 (7)	−0.0024 (6)
O7	0.109 (2)	0.129 (2)	0.0696 (15)	0.090 (2)	0.0225 (14)	0.0201 (15)
O8	0.125 (3)	0.113 (2)	0.0583 (15)	−0.038 (2)	−0.0294 (16)	0.0273 (15)
O9	0.0863 (19)	0.0720 (17)	0.0859 (18)	−0.0052 (14)	0.0044 (15)	0.0290 (13)
O10	0.098 (2)	0.131 (2)	0.0865 (18)	0.0802 (19)	0.0370 (16)	0.0359 (17)
N1	0.0403 (11)	0.0336 (10)	0.0298 (9)	0.0160 (9)	0.0080 (8)	0.0056 (7)
N2	0.0404 (11)	0.0417 (11)	0.0317 (9)	0.0190 (9)	0.0066 (8)	0.0086 (8)
N3	0.0698 (16)	0.0500 (13)	0.0407 (12)	0.0232 (12)	0.0226 (12)	0.0104 (10)
C1	0.0617 (17)	0.0408 (14)	0.0414 (13)	0.0225 (13)	0.0169 (12)	0.0003 (10)
C2	0.072 (2)	0.0440 (15)	0.0346 (13)	0.0116 (14)	0.0040 (12)	−0.0023 (10)
C3	0.0377 (13)	0.0492 (15)	0.0482 (14)	0.0171 (12)	0.0104 (11)	0.0102 (11)
C4	0.0373 (14)	0.0509 (16)	0.0482 (14)	0.0075 (12)	−0.0017 (11)	0.0042 (11)
C5	0.0510 (15)	0.0432 (14)	0.0349 (12)	0.0179 (12)	0.0127 (11)	0.0148 (10)
C6	0.0574 (16)	0.0342 (12)	0.0456 (13)	0.0203 (12)	0.0118 (12)	0.0154 (10)
C7	0.0480 (15)	0.0522 (15)	0.0348 (12)	0.0200 (12)	0.0063 (11)	0.0077 (10)
C8	0.0486 (16)	0.0545 (17)	0.0674 (18)	0.0253 (14)	0.0227 (14)	0.0123 (13)
C9	0.0431 (14)	0.0568 (16)	0.0474 (14)	0.0251 (13)	0.0083 (11)	0.0129 (12)
C10	0.0325 (11)	0.0319 (11)	0.0257 (10)	0.0128 (9)	−0.0009 (8)	−0.0003 (8)
C11	0.0440 (13)	0.0284 (11)	0.0262 (10)	0.0143 (10)	−0.0059 (9)	−0.0016 (8)
C12	0.0349 (11)	0.0332 (11)	0.0234 (9)	0.0128 (9)	−0.0039 (8)	−0.0016 (8)
C13	0.0531 (14)	0.0306 (11)	0.0283 (10)	0.0201 (11)	−0.0077 (10)	−0.0052 (8)
C14	0.0578 (16)	0.0331 (12)	0.0305 (11)	0.0238 (11)	−0.0066 (10)	−0.0002 (9)

Geometric parameters (Å, º)

Cu1—N2	1.954 (2)	N3—H15	0.863 (18)
Cu1—O3	2.010 (2)	C1—C2	1.504 (4)
Cu1—O1W	2.021 (2)	C1—H1B	0.9700
Cu1—N1	2.042 (2)	C1—H1A	0.9700
Cu1—O2	2.321 (2)	C2—H2B	0.9700
Cu1—O1	2.339 (2)	C2—H2A	0.9700
Cl1—O8	1.387 (3)	C3—C4	1.514 (4)
Cl1—O9	1.415 (2)	C3—H3B	0.9700
Cl1—O10	1.425 (3)	C3—H3A	0.9700
Cl1—O7	1.439 (2)	C4—H4B	0.9700
O1W—H19B	0.816 (17)	C4—H4A	0.9700
O1W—H19A	0.803 (17)	C5—C6	1.508 (3)
O1—C2	1.420 (3)	C5—H5A	0.9700
O1—H16	0.813 (18)	C5—H5B	0.9700
O2—C4	1.430 (3)	C6—H6B	0.9700
O2—H18	0.820 (17)	C6—H6A	0.9700
O3—C6	1.443 (3)	C7—H7	0.9300
O3—H17	0.799 (17)	C8—C9	1.346 (4)
O4—C10	1.250 (3)	C8—H8	0.9300
O5—C10	1.256 (3)	C9—H9	0.9300
O6—C12	1.378 (2)	C10—C11	1.511 (3)
O6—C11	1.410 (3)	C11—H11A	0.9700
N1—C3	1.486 (3)	C11—H11B	0.9700
N1—C1	1.493 (3)	C12—C14	1.379 (3)
N1—C5	1.497 (3)	C12—C13	1.383 (3)
N2—C7	1.319 (3)	C13—C14^i	1.387 (3)
N2—C9	1.371 (3)	C13—H13	0.9300
N3—C7	1.331 (3)	C14—C13^i	1.387 (3)
N3—C8	1.355 (4)	C14—H14	0.9300
N2—Cu1—O3	91.23 (8)	O1—C2—H2A	110.2
N2—Cu1—O1W	93.44 (8)	C1—C2—H2A	110.2
O3—Cu1—O1W	174.84 (7)	H2B—C2—H2A	108.5
N2—Cu1—N1	173.88 (7)	N1—C3—C4	111.7 (2)
O3—Cu1—N1	83.15 (7)	N1—C3—H3B	109.3
O1W—Cu1—N1	92.26 (7)	C4—C3—H3B	109.3
N2—Cu1—O2	104.59 (8)	N1—C3—H3A	109.3
O3—Cu1—O2	91.53 (7)	C4—C3—H3A	109.3
O1W—Cu1—O2	85.18 (7)	H3B—C3—H3A	107.9
N1—Cu1—O2	78.10 (8)	O2—C4—C3	110.5 (2)
N2—Cu1—O1	98.02 (8)	O2—C4—H4B	109.6
O3—Cu1—O1	96.66 (7)	C3—C4—H4B	109.6
O1W—Cu1—O1	84.85 (7)	O2—C4—H4A	109.6
N1—Cu1—O1	80.28 (8)	C3—C4—H4A	109.6
O2—Cu1—O1	155.77 (7)	H4B—C4—H4A	108.1
O8—Cl1—O9	110.31 (16)	N1—C5—C6	111.75 (18)
O8—Cl1—O10	109.9 (2)	N1—C5—H5A	109.3
O9—Cl1—O10	110.79 (19)	C6—C5—H5A	109.3
O8—Cl1—O7	110.7 (2)	N1—C5—H5B	109.3
O9—Cl1—O7	108.70 (19)	C6—C5—H5B	109.3
O10—Cl1—O7	106.38 (15)	H5A—C5—H5B	107.9
Cu1—O1W—H19B	116.9 (19)	O3—C6—C5	106.82 (19)
Cu1—O1W—H19A	122 (2)	O3—C6—H6B	110.4
H19B—O1W—H19A	107 (3)	C5—C6—H6B	110.4
C2—O1—Cu1	105.57 (15)	O3—C6—H6A	110.4
C2—O1—H16	108 (3)	C5—C6—H6A	110.4
Cu1—O1—H16	119 (3)	H6B—C6—H6A	108.6
C4—O2—Cu1	109.35 (14)	N2—C7—N3	110.3 (2)
C4—O2—H18	114 (2)	N2—C7—H7	124.9
Cu1—O2—H18	117 (2)	N3—C7—H7	124.9
C6—O3—Cu1	109.56 (14)	C9—C8—N3	106.4 (2)
C6—O3—H17	109 (2)	C9—C8—H8	126.8
Cu1—O3—H17	117 (2)	N3—C8—H8	126.8
C12—O6—C11	118.06 (16)	C8—C9—N2	109.0 (2)
C3—N1—C1	108.83 (19)	C8—C9—H9	125.5
C3—N1—C5	112.80 (19)	N2—C9—H9	125.5
C1—N1—C5	110.12 (18)	O4—C10—O5	125.06 (19)
C3—N1—Cu1	107.59 (14)	O4—C10—C11	119.55 (18)
C1—N1—Cu1	108.18 (14)	O5—C10—C11	115.39 (18)
C5—N1—Cu1	109.19 (14)	O6—C11—C10	109.12 (17)
C7—N2—C9	106.1 (2)	O6—C11—H11A	109.9
C7—N2—Cu1	127.23 (18)	C10—C11—H11A	109.9
C9—N2—Cu1	126.64 (16)	O6—C11—H11B	109.9
C7—N3—C8	108.2 (2)	C10—C11—H11B	109.9
C7—N3—H15	123 (2)	H11A—C11—H11B	108.3
C8—N3—H15	128 (2)	O6—C12—C14	115.43 (19)
N1—C1—C2	111.9 (2)	O6—C12—C13	124.43 (19)
N1—C1—H1B	109.2	C14—C12—C13	120.12 (19)
C2—C1—H1B	109.2	C12—C13—C14^i	119.7 (2)
N1—C1—H1A	109.2	C12—C13—H13	120.2
C2—C1—H1A	109.2	C14^i—C13—H13	120.2
H1B—C1—H1A	107.9	C12—C14—C13^i	120.2 (2)
O1—C2—C1	107.6 (2)	C12—C14—H14	119.9
O1—C2—H2B	110.2	C13^i—C14—H14	119.9
C1—C2—H2B	110.2
N2—Cu1—O1—C2	−162.36 (18)	O1—Cu1—N2—C9	57.4 (2)
O3—Cu1—O1—C2	−70.16 (18)	C3—N1—C1—C2	−163.7 (2)
O1W—Cu1—O1—C2	104.88 (18)	C5—N1—C1—C2	72.2 (2)
N1—Cu1—O1—C2	11.69 (17)	Cu1—N1—C1—C2	−47.0 (2)
O2—Cu1—O1—C2	38.8 (3)	Cu1—O1—C2—C1	−38.0 (2)
N2—Cu1—O2—C4	−174.09 (16)	N1—C1—C2—O1	59.0 (3)
O3—Cu1—O2—C4	94.23 (16)	C1—N1—C3—C4	170.9 (2)
O1W—Cu1—O2—C4	−81.78 (16)	C5—N1—C3—C4	−66.6 (3)
N1—Cu1—O2—C4	11.56 (16)	Cu1—N1—C3—C4	53.9 (2)
O1—Cu1—O2—C4	−15.8 (2)	Cu1—O2—C4—C3	13.4 (2)
N2—Cu1—O3—C6	−153.66 (16)	N1—C3—C4—O2	−43.7 (3)
N1—Cu1—O3—C6	28.80 (15)	C3—N1—C5—C6	98.9 (2)
O2—Cu1—O3—C6	−49.03 (15)	C1—N1—C5—C6	−139.4 (2)
O1—Cu1—O3—C6	108.12 (16)	Cu1—N1—C5—C6	−20.7 (3)
O3—Cu1—N1—C3	−126.62 (15)	Cu1—O3—C6—C5	−46.5 (2)
O1W—Cu1—N1—C3	51.01 (15)	N1—C5—C6—O3	44.0 (3)
O2—Cu1—N1—C3	−33.59 (14)	C9—N2—C7—N3	−0.1 (3)
O1—Cu1—N1—C3	135.39 (16)	Cu1—N2—C7—N3	179.79 (17)
O3—Cu1—N1—C1	115.97 (16)	C8—N3—C7—N2	0.3 (3)
O1W—Cu1—N1—C1	−66.41 (16)	C7—N3—C8—C9	−0.4 (3)
O2—Cu1—N1—C1	−151.00 (16)	N3—C8—C9—N2	0.3 (3)
O1—Cu1—N1—C1	17.98 (15)	C7—N2—C9—C8	−0.1 (3)
O3—Cu1—N1—C5	−3.88 (15)	Cu1—N2—C9—C8	179.95 (19)
O1W—Cu1—N1—C5	173.75 (15)	C12—O6—C11—C10	−178.06 (19)
O2—Cu1—N1—C5	89.15 (16)	O4—C10—C11—O6	4.6 (3)
O1—Cu1—N1—C5	−101.87 (16)	O5—C10—C11—O6	−175.13 (19)
O3—Cu1—N2—C7	140.6 (2)	C11—O6—C12—C14	167.5 (2)
O1W—Cu1—N2—C7	−37.2 (2)	C11—O6—C12—C13	−14.4 (3)
O2—Cu1—N2—C7	48.7 (2)	O6—C12—C13—C14^i	−178.2 (2)
O1—Cu1—N2—C7	−122.5 (2)	C14—C12—C13—C14^i	−0.1 (4)
O3—Cu1—N2—C9	−39.5 (2)	O6—C12—C14—C13^i	178.3 (2)
O1W—Cu1—N2—C9	142.7 (2)	C13—C12—C14—C13^i	0.1 (4)
O2—Cu1—N2—C9	−131.4 (2)

Symmetry code: (i) −x, −y−1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H19A···O5^ii	0.80 (2)	1.95 (2)	2.735 (2)	164 (3)
N3—H15···O7^iii	0.86 (2)	2.10 (2)	2.935 (3)	162 (3)
O1W—H19B···O5^iv	0.82 (2)	1.89 (2)	2.695 (2)	171 (3)
O2—H18···O4^iv	0.82 (2)	1.87 (2)	2.690 (2)	177 (3)
O3—H17···O4^v	0.80 (2)	1.96 (2)	2.732 (2)	163 (3)
O3—H17···O6^v	0.80 (2)	2.47 (3)	2.931 (2)	118 (2)
O1—H16···O9^vi	0.81 (2)	2.30 (2)	3.092 (4)	166 (4)
O1—H16···O7^vi	0.81 (2)	2.49 (3)	3.117 (4)	135 (3)

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