(12-Hydro­xy­methyl-5,5,7,12,14-penta­methyl-1,4,8,11-tetra­aza­cyclo­tetra­decane-N-acetato-N,N',N'',N''',O,O')cobalt(III) chloride perchlorate monohydrate

In the title compound, [Co(C₁₈H₃₇N₄O₃)](ClO₄)Cl·H₂O, the Co^III ion has a distorted octahedral geometry, with four N atoms and two O atoms constituting the coordination sphere. The crystal structure is stabilized by a three-dimensional network of hydrogen bonds.

Computing details

Data collection: CAD-4 Software (Enraf-Nonius, 1989); cell refinement: CAD-4 Software; data reduction: NRCVAX (Gabe et al., 1989); program(s) used to solve structure: SHELXS86 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: NRCVAX (Gabe et al., 1989); software used to prepare material for publication: SHELXL97.

(12-hydroxymethyl-5,5,7,12,14-pentamethyl-1,4,8,11- tetraazacyclotetradecane-N-acetato-N,N',N'',N''',O,O')cobalt(III) Chloride Perchlorate Monohydrate

Crystal data

[Co(C18H37N4O3)]Cl(ClO4)·H2O	F(000) = 1200
Mr = 569.36	Dx = 1.521 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 10.789 (3) Å	Cell parameters from 25 reflections
b = 8.918 (2) Å	θ = 6.0–15.8°
c = 25.847 (4) Å	µ = 0.96 mm^−1
β = 91.79 (2)°	T = 293 K
V = 2485.6 (8) Å^3	Pillar, purple
Z = 4	0.25 × 0.22 × 0.16 mm

Data collection

Enraf Nonius CAD4 diffractometer	2981 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.047
Graphite monochromator	θmax = 25.0°, θmin = 1.6°
ω/2θ scans	h = −12→12
Absorption correction: ψ scan (North et al., 1968)	k = 0→10
Tmin = 0.795, Tmax = 0.858	l = 0→30
4613 measured reflections	3 standard reflections every 100 reflections
4361 independent reflections	intensity decay: 1%

Refinement

Refinement on F^2	Primary atom site location: heavy atom method
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.046	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.109	H-atom parameters constrained
S = 1.01	w = 1/[σ^2(Fo^2) + (0.0518P)^2] where P = (Fo^2 + 2Fc^2)/3
4361 reflections	(Δ/σ)max = 0.001
339 parameters	Δρmax = 0.51 e Å^−3
0 restraints	Δρmin = −0.33 e Å^−3

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Co1	0.35162 (4)	0.23138 (5)	0.12338 (2)	0.0222 (1)
O1	0.2239 (2)	0.2980 (3)	0.16836 (9)	0.0303 (6)
H1O1	0.2424	0.3845	0.1911	0.056*
O2	0.4656 (2)	0.1600 (3)	0.07639 (9)	0.0306 (6)
O3	0.5471 (3)	0.2080 (3)	0.00021 (10)	0.0471 (7)
N1	0.3308 (3)	0.4106 (3)	0.07671 (10)	0.0234 (6)
N2	0.4849 (3)	0.3481 (3)	0.16052 (11)	0.0284 (7)
H1N2	0.4420	0.4022	0.1839	0.034*
N3	0.3764 (3)	0.0471 (3)	0.16416 (11)	0.0288 (7)
H1N3	0.3262	0.0553	0.1917	0.035*
N4	0.2097 (3)	0.1266 (3)	0.09025 (11)	0.0286 (7)
H1N4	0.2250	0.1150	0.0561	0.034*
C1	0.4126 (3)	0.5314 (4)	0.09899 (14)	0.0294 (8)
H1A	0.4356	0.5998	0.0717	0.035*
H1B	0.3678	0.5879	0.1245	0.035*
C2	0.5265 (3)	0.4651 (4)	0.12382 (14)	0.0320 (9)
H2A	0.5782	0.4208	0.0978	0.038*
H2B	0.5741	0.5417	0.1422	0.038*
C3	0.5905 (3)	0.2829 (5)	0.19331 (15)	0.0374 (9)
C4	0.5435 (4)	0.1441 (5)	0.22045 (15)	0.0411 (10)
H4A	0.6085	0.1090	0.2443	0.049*
H4B	0.4737	0.1732	0.2410	0.049*
C5	0.5034 (4)	0.0142 (4)	0.18619 (15)	0.0369 (10)
H5	0.5606	0.0065	0.1576	0.044*
C6	0.3244 (4)	−0.0756 (4)	0.13172 (16)	0.0414 (10)
H6A	0.3190	−0.1674	0.1517	0.050*
H6B	0.3761	−0.0939	0.1024	0.050*
C7	0.1973 (4)	−0.0249 (4)	0.11370 (17)	0.0436 (11)
H7A	0.1627	−0.0946	0.0883	0.052*
H7B	0.1425	−0.0207	0.1427	0.052*
C8	0.0965 (3)	0.2221 (4)	0.09477 (13)	0.0315 (8)
C9	0.1050 (3)	0.3546 (4)	0.05843 (14)	0.0347 (9)
H9A	0.1207	0.3161	0.0242	0.042*
H9B	0.0244	0.4030	0.0566	0.042*
C10	0.2010 (3)	0.4735 (4)	0.07092 (14)	0.0293 (8)
H10	0.1804	0.5165	0.1045	0.035*
C11	0.3765 (3)	0.3579 (4)	0.02593 (13)	0.0312 (9)
H11A	0.4131	0.4414	0.0078	0.037*
H11B	0.3072	0.3206	0.0048	0.037*
C12	0.4719 (3)	0.2347 (4)	0.03347 (14)	0.0326 (8)
C13	0.7006 (4)	0.2449 (5)	0.15996 (18)	0.0517 (12)
H13A	0.7602	0.1877	0.1800	0.062*
H13B	0.7384	0.3358	0.1484	0.062*
H13C	0.6724	0.1871	0.1305	0.062*
C14	0.6276 (5)	0.4000 (5)	0.23429 (18)	0.0596 (13)
H14A	0.6886	0.3580	0.2579	0.071*
H14B	0.5558	0.4289	0.2529	0.071*
H14C	0.6615	0.4864	0.2177	0.071*
C15	0.5061 (4)	−0.1328 (5)	0.21600 (18)	0.0541 (12)
H15A	0.5892	−0.1531	0.2283	0.065*
H15B	0.4781	−0.2127	0.1936	0.065*
H15C	0.4526	−0.1256	0.2449	0.065*
C16	0.0964 (3)	0.2710 (4)	0.15172 (13)	0.0327 (9)
H16A	0.0477	0.3616	0.1553	0.039*
H16B	0.0605	0.1930	0.1727	0.039*
C17	−0.0235 (4)	0.1366 (5)	0.08067 (17)	0.0483 (11)
H17A	−0.0935	0.2010	0.0854	0.058*
H17B	−0.0299	0.0503	0.1026	0.058*
H17C	−0.0221	0.1052	0.0452	0.058*
C18	0.1914 (4)	0.6007 (5)	0.03109 (16)	0.0454 (11)
H18A	0.2571	0.6714	0.0377	0.055*
H18B	0.1129	0.6503	0.0338	0.055*
H18C	0.1981	0.5601	−0.0031	0.055*
Cl1	0.85040 (14)	0.69656 (15)	0.11615 (5)	0.0613 (3)
O4	0.8849 (14)	0.7726 (12)	0.0704 (4)	0.118 (4)	0.50
O5	0.8391 (16)	0.5471 (13)	0.1018 (8)	0.157 (8)	0.50
O6	0.7661 (13)	0.755 (2)	0.1428 (7)	0.169 (8)	0.50
O7	0.9689 (14)	0.687 (2)	0.1413 (5)	0.165 (8)	0.50
O41	0.9513 (17)	0.762 (2)	0.1237 (11)	0.267 (14)	0.50
O51	0.759 (2)	0.804 (3)	0.1065 (8)	0.235 (13)	0.50
O61	0.8067 (15)	0.6334 (18)	0.1619 (4)	0.148 (7)	0.50
O71	0.811 (2)	0.610 (3)	0.0775 (5)	0.203 (11)	0.50
Cl2	0.29129 (12)	0.55192 (14)	0.23104 (5)	0.0644 (4)
OW1	0.7332 (3)	−0.0163 (4)	0.00986 (10)	0.0567 (9)
H1OW	0.6749	0.0400	0.0187	0.054*
H2OW	0.7663	−0.0400	0.0402	0.054*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0237 (2)	0.0215 (2)	0.0216 (2)	−0.0025 (2)	0.00278 (17)	−0.0002 (2)
O1	0.0295 (14)	0.0346 (15)	0.0268 (13)	−0.0030 (11)	0.0035 (11)	−0.0093 (11)
O2	0.0370 (15)	0.0278 (14)	0.0275 (13)	0.0041 (12)	0.0089 (11)	−0.0012 (11)
O3	0.0540 (18)	0.0488 (18)	0.0400 (15)	0.0087 (15)	0.0241 (14)	0.0053 (14)
N1	0.0241 (16)	0.0262 (16)	0.0201 (14)	−0.0007 (13)	0.0030 (12)	−0.0006 (12)
N2	0.0247 (16)	0.0332 (17)	0.0272 (16)	−0.0031 (14)	0.0004 (13)	−0.0019 (14)
N3	0.0319 (18)	0.0255 (16)	0.0293 (16)	0.0003 (14)	0.0053 (13)	0.0035 (13)
N4	0.0305 (18)	0.0279 (16)	0.0273 (16)	−0.0058 (14)	−0.0006 (13)	−0.0060 (13)
C1	0.033 (2)	0.0223 (19)	0.033 (2)	−0.0061 (16)	0.0045 (16)	0.0035 (16)
C2	0.029 (2)	0.031 (2)	0.036 (2)	−0.0078 (17)	0.0025 (17)	0.0050 (17)
C3	0.026 (2)	0.044 (2)	0.042 (2)	−0.0027 (18)	−0.0124 (17)	0.0073 (19)
C4	0.036 (2)	0.052 (3)	0.035 (2)	−0.001 (2)	−0.0066 (18)	0.014 (2)
C5	0.029 (2)	0.040 (2)	0.042 (2)	0.0045 (18)	0.0067 (18)	0.0137 (19)
C6	0.051 (3)	0.0212 (19)	0.052 (3)	−0.0064 (19)	0.002 (2)	−0.0005 (18)
C7	0.047 (3)	0.029 (2)	0.054 (3)	−0.012 (2)	0.000 (2)	−0.0024 (19)
C8	0.025 (2)	0.036 (2)	0.0338 (19)	−0.0050 (17)	−0.0003 (15)	−0.0042 (17)
C9	0.028 (2)	0.043 (2)	0.033 (2)	0.0012 (18)	−0.0029 (16)	0.0005 (18)
C10	0.029 (2)	0.029 (2)	0.0298 (19)	0.0030 (17)	−0.0008 (16)	0.0015 (16)
C11	0.037 (2)	0.034 (2)	0.0225 (18)	−0.0013 (18)	0.0065 (16)	0.0037 (16)
C12	0.033 (2)	0.033 (2)	0.0328 (19)	−0.0058 (18)	0.0069 (16)	−0.0031 (18)
C13	0.027 (2)	0.060 (3)	0.068 (3)	−0.001 (2)	0.006 (2)	0.015 (2)
C14	0.057 (3)	0.062 (3)	0.059 (3)	−0.014 (3)	−0.022 (2)	0.003 (2)
C15	0.040 (3)	0.048 (3)	0.074 (3)	0.009 (2)	−0.002 (2)	0.024 (2)
C16	0.0254 (19)	0.040 (2)	0.0337 (19)	−0.0045 (18)	0.0062 (15)	−0.0047 (18)
C17	0.034 (2)	0.054 (3)	0.056 (3)	−0.014 (2)	−0.007 (2)	−0.003 (2)
C18	0.045 (3)	0.042 (3)	0.049 (3)	0.008 (2)	0.000 (2)	0.010 (2)
Cl1	0.0699 (9)	0.0605 (8)	0.0533 (8)	−0.0107 (8)	0.0003 (7)	0.0059 (6)
O4	0.196 (12)	0.091 (7)	0.066 (6)	−0.035 (8)	−0.001 (7)	0.024 (5)
O5	0.167 (15)	0.045 (6)	0.27 (2)	−0.038 (7)	0.100 (15)	−0.019 (9)
O6	0.119 (10)	0.23 (2)	0.161 (16)	0.049 (14)	0.033 (12)	−0.119 (15)
O7	0.112 (10)	0.30 (2)	0.083 (7)	0.052 (13)	−0.048 (7)	0.003 (10)
O41	0.128 (14)	0.23 (2)	0.44 (4)	−0.138 (15)	−0.035 (16)	0.16 (2)
O51	0.26 (2)	0.26 (2)	0.188 (17)	0.167 (17)	0.106 (17)	0.141 (17)
O61	0.200 (15)	0.200 (14)	0.043 (5)	−0.137 (12)	−0.025 (7)	0.037 (7)
O71	0.225 (18)	0.31 (3)	0.070 (8)	0.02 (2)	−0.043 (10)	−0.097 (13)
Cl2	0.0647 (8)	0.0656 (8)	0.0648 (7)	−0.0246 (7)	0.0313 (6)	−0.0378 (6)
OW1	0.061 (2)	0.065 (2)	0.0430 (17)	0.0169 (17)	−0.0037 (15)	−0.0203 (16)

Geometric parameters (Å, º)

Co1—O2	1.867 (2)	C7—H7B	0.97
Co1—O1	1.925 (2)	C8—C9	1.514 (5)
Co1—N3	1.966 (3)	C8—C16	1.535 (5)
Co1—N4	1.967 (3)	C8—C17	1.537 (5)
Co1—N2	1.997 (3)	C9—C10	1.509 (5)
Co1—N1	2.011 (3)	C9—H9A	0.97
O1—C16	1.449 (4)	C9—H9B	0.97
O1—H1O1	0.99	C10—C18	1.534 (5)
O2—C12	1.297 (4)	C10—H10	0.98
O3—C12	1.223 (4)	C11—C12	1.514 (5)
N1—C11	1.492 (4)	C11—H11A	0.97
N1—C1	1.496 (4)	C11—H11B	0.97
N1—C10	1.512 (4)	C13—H13A	0.96
N2—C2	1.489 (4)	C13—H13B	0.96
N2—C3	1.515 (4)	C13—H13C	0.96
N2—H1N2	0.91	C14—H14A	0.96
N3—C6	1.479 (5)	C14—H14B	0.96
N3—C5	1.496 (5)	C14—H14C	0.96
N3—H1N3	0.91	C15—H15A	0.96
N4—C7	1.489 (5)	C15—H15B	0.96
N4—C8	1.497 (5)	C15—H15C	0.96
N4—H1N4	0.91	C16—H16A	0.97
C1—C2	1.492 (5)	C16—H16B	0.97
C1—H1A	0.97	C17—H17A	0.96
C1—H1B	0.97	C17—H17B	0.96
C2—H2A	0.97	C17—H17C	0.96
C2—H2B	0.97	C18—H18A	0.96
C3—C4	1.517 (5)	C18—H18B	0.96
C3—C13	1.527 (5)	C18—H18C	0.96
C3—C14	1.532 (6)	Cl1—O41	1.246 (15)
C4—C5	1.514 (6)	Cl1—O6	1.271 (11)
C4—H4A	0.97	Cl1—O71	1.318 (14)
C4—H4B	0.97	Cl1—O5	1.388 (12)
C5—C15	1.521 (5)	Cl1—O51	1.388 (16)
C5—H5	0.98	Cl1—O61	1.404 (9)
C6—C7	1.503 (6)	Cl1—O7	1.418 (13)
C6—H6A	0.97	Cl1—O4	1.422 (8)
C6—H6B	0.97	OW1—H1OW	0.84
C7—H7A	0.97	OW1—H2OW	0.88
O2—Co1—O1	175.4 (1)	C6—C7—H7A	110.1
O2—Co1—N3	89.0 (1)	N4—C7—H7B	110.1
O1—Co1—N3	91.3 (1)	C6—C7—H7B	110.1
O2—Co1—N4	94.3 (1)	H7A—C7—H7B	108.4
O1—Co1—N4	81.2 (1)	N4—C8—C9	109.3 (3)
N3—Co1—N4	85.8 (1)	N4—C8—C16	105.2 (3)
O2—Co1—N2	90.6 (1)	C9—C8—C16	112.0 (3)
O1—Co1—N2	93.8 (1)	N4—C8—C17	112.5 (3)
N3—Co1—N2	95.4 (1)	C9—C8—C17	107.9 (3)
N4—Co1—N2	174.9 (1)	C16—C8—C17	110.0 (3)
O2—Co1—N1	86.8 (1)	C10—C9—C8	118.0 (3)
O1—Co1—N1	92.8 (1)	C10—C9—H9A	107.8
N3—Co1—N1	175.4 (1)	C8—C9—H9A	107.8
N4—Co1—N1	92.6 (1)	C10—C9—H9B	107.8
N2—Co1—N1	86.5 (1)	C8—C9—H9B	107.8
C16—O1—Co1	117.4 (2)	H9A—C9—H9B	107.1
C16—O1—H1O1	118.7	C9—C10—N1	112.8 (3)
Co1—O1—H1O1	117.8	C9—C10—C18	110.2 (3)
C12—O2—Co1	115.7 (2)	N1—C10—C18	112.6 (3)
C11—N1—C1	111.0 (3)	C9—C10—H10	107.0
C11—N1—C10	111.1 (3)	N1—C10—H10	107.0
C1—N1—C10	107.7 (3)	C18—C10—H10	107.0
C11—N1—Co1	104.1 (2)	N1—C11—C12	110.9 (3)
C1—N1—Co1	106.8 (2)	N1—C11—H11A	109.5
C10—N1—Co1	116.1 (2)	C12—C11—H11A	109.5
C2—N2—C3	112.9 (3)	N1—C11—H11B	109.5
C2—N2—Co1	106.6 (2)	C12—C11—H11B	109.5
C3—N2—Co1	125.9 (2)	H11A—C11—H11B	108.0
C2—N2—H1N2	102.8	O3—C12—O2	123.7 (4)
C3—N2—H1N2	102.8	O3—C12—C11	120.9 (3)
Co1—N2—H1N2	102.8	O2—C12—C11	115.4 (3)
C6—N3—C5	113.4 (3)	C3—C13—H13A	109.5
C6—N3—Co1	105.8 (2)	C3—C13—H13B	109.5
C5—N3—Co1	118.4 (2)	H13A—C13—H13B	109.5
C6—N3—H1N3	106.1	C3—C13—H13C	109.5
C5—N3—H1N3	106.1	H13A—C13—H13C	109.5
Co1—N3—H1N3	106.1	H13B—C13—H13C	109.5
C7—N4—C8	113.6 (3)	C3—C14—H14A	109.5
C7—N4—Co1	109.4 (2)	C3—C14—H14B	109.5
C8—N4—Co1	108.8 (2)	H14A—C14—H14B	109.5
C7—N4—H1N4	108.3	C3—C14—H14C	109.5
C8—N4—H1N4	108.3	H14A—C14—H14C	109.5
Co1—N4—H1N4	108.3	H14B—C14—H14C	109.5
C2—C1—N1	110.3 (3)	C5—C15—H15A	109.5
C2—C1—H1A	109.6	C5—C15—H15B	109.5
N1—C1—H1A	109.6	H15A—C15—H15B	109.5
C2—C1—H1B	109.6	C5—C15—H15C	109.5
N1—C1—H1B	109.6	H15A—C15—H15C	109.5
H1A—C1—H1B	108.1	H15B—C15—H15C	109.5
N2—C2—C1	106.9 (3)	O1—C16—C8	107.6 (3)
N2—C2—H2A	110.3	O1—C16—H16A	110.2
C1—C2—H2A	110.3	C8—C16—H16A	110.2
N2—C2—H2B	110.3	O1—C16—H16B	110.2
C1—C2—H2B	110.3	C8—C16—H16B	110.2
H2A—C2—H2B	108.6	H16A—C16—H16B	108.5
N2—C3—C4	108.4 (3)	C8—C17—H17A	109.5
N2—C3—C13	110.7 (3)	C8—C17—H17B	109.5
C4—C3—C13	110.9 (4)	H17A—C17—H17B	109.5
N2—C3—C14	107.5 (3)	C8—C17—H17C	109.5
C4—C3—C14	108.7 (3)	H17A—C17—H17C	109.5
C13—C3—C14	110.6 (3)	H17B—C17—H17C	109.5
C5—C4—C3	116.6 (3)	C10—C18—H18A	109.5
C5—C4—H4A	108.1	C10—C18—H18B	109.5
C3—C4—H4A	108.1	H18A—C18—H18B	109.5
C5—C4—H4B	108.1	C10—C18—H18C	109.5
C3—C4—H4B	108.1	H18A—C18—H18C	109.5
H4A—C4—H4B	107.3	H18B—C18—H18C	109.5
N3—C5—C4	108.3 (3)	O6—Cl1—O5	118.9 (12)
N3—C5—C15	111.4 (3)	O6—Cl1—O7	115.3 (10)
C4—C5—C15	111.3 (3)	O5—Cl1—O7	97.6 (11)
N3—C5—H5	108.6	O6—Cl1—O4	117.6 (13)
C4—C5—H5	108.6	O5—Cl1—O4	105.0 (8)
C15—C5—H5	108.6	O7—Cl1—O4	98.9 (8)
N3—C6—C7	106.2 (3)	O41—Cl1—O71	130.4 (17)
N3—C6—H6A	110.5	O41—Cl1—O51	108.4 (16)
C7—C6—H6A	110.5	O71—Cl1—O51	93.4 (14)
N3—C6—H6B	110.5	O41—Cl1—O61	111.8 (13)
C7—C6—H6B	110.5	O71—Cl1—O61	107.2 (11)
H6A—C6—H6B	108.7	O51—Cl1—O61	100.0 (9)
N4—C7—C6	107.9 (3)	H1OW—OW1—H2OW	100.8
N4—C7—H7A	110.1
Co1—N1—C1—C2	33.5 (3)	Co1—N4—C8—C9	72.5 (3)
N1—C1—C2—N2	−52.5 (4)	N4—C8—C9—C10	−69.3 (4)
C1—C2—N2—Co1	44 (3)	C8—C9—C10—N1	55.6 (4)
C2—N2—Co1—N1	−21.2 (2)	C9—C10—N1—Co1	−49.5 (3)
N2—Co1—N1—C1	−6.3 (2)	C10—N1—Co1—N4	48.6 (2)
Co1—N2—C3—C4	−34.5 (4)	N1—Co1—N4—C8	−58.4 (2)
N2—C3—C4—C5	64.1 (4)	Co1—N1—C11—C12	−27.5 (3)
C3—C4—C5—N3	−79.0 (4)	N1—C11—C12—O2	24.0 (4)
C4—C5—N3—Co1	57.9 (3)	C11—C12—O2—Co1	−6.1 (4)
C5—N3—Co1—N2	−29.5 (3)	C12—O2—Co1—N1	−8.8 (2)
N3—Co1—N2—C3	18.8 (3)	O2—Co1—N1—C11	20.3 (2)
Co1—N3—C6—C7	−49.4 (3)	Co1—N4—C8—C16	−47.9 (3)
N3—C6—C7—N4	51.9 (4)	N4—C8—C16—O1	37.4 (4)
C6—C7—N4—Co1	−29.2 (4)	C8—C16—O1—Co1	−11.8 (4)
C7—N4—Co1—N3	1.3 (2)	C16—O1—Co1—N4	−12.3 (2)
N4—Co1—N3—C6	27.0 (2)	O1—Co1—N4—C8	34.0 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1O1···CL2	0.99	1.88	2.865 (2)	174.7
N2—H1N2···CL2	0.91	2.46	3.350 (3)	167
N3—H1N3···CL2^i	0.91	2.40	3.304 (3)	173
N4—H1N4···OW1^ii	0.91	1.98	2.854 (4)	160
OW1—H1OW···O3	0.84	2.08	2.840 (4)	149.5
OW1—H2OW···O4^iii	0.88	2.23	2.918 (12)	135.0
OW1—H2OW···O51^iii	0.88	2.21	2.975 (14)	145.2

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