catena-Poly[[[triaqua­sulfato­cobalt(II)]-μ-4,4′-bipyridine] ethane-1,2-diol solvate]

In the title compound, {[Co(SO₄)(C₁₀H₈N₂)(H₂O)₃]·C₂H₆O₂}_n, each Co^II center is octa­hedrally coordinated by two N atoms from two bridging 4,4′-bipyridine (bipy) ligands and four O atoms, one from a monodentate sulfate ligand and three from aqua ligands. The bipy ligands occupy special positions of site symmetry and bridge adjacent cobalt(II) centers to form one-dimensional linear coordination chains. Adjacent chains are arranged in a cross-like fashion around the mid-point of the bipy ligands, resulting in a three-dimensional supra­molecular array.

S1. Comment

Supramolecular assembly and crystal engineering of metal-organic coordination frames have recently attracted great interest, owing to their interesting structural topologies and potential application as functional materials (Batten & Robson, 1998; Eddaoudi et al., 2001). It is well established that two main weak interactions, viz. hydrogen bonds (Aakeröy & Beatty, 1998) and π–π interactions (Ning et al., 1999), play vital roles in molecular recognition and supramolecular chemistry. Some interesting coordination polymers assembled with bipy have been reported, showing various structural motifs, including two-dimensional layers (Carlucci or Calucci et al., 1997; Tong et al., 1998) and three-dimensional nets (Lu et al., 1998; Hagrman, et al., 1998; Kondo, et al., 1999; Greve et al. 2003; Zhang et al., 1999). We have synthesized the title compound with CoSO₄ and bipy via solvothermal reactions in the hope of obtaining complexes retaining some of the solvent molecules, capable of hydrogen bonding. We report here the crystal structure of the title new polymeric compound containing 1,2-ethanediol solvent molecules, {[Co(C₁₀H₈N₂)(H₂O)₃(SO)₄]·C₂H₆O₂}_n, (I).

Part of the structure of (I) is shown in Fig. 1. Each Co^II center is situated on an inversion center with an octahedral geometry (Table 1). The bipy ligand functions as bridging ligands to adjacent Co^II centers, leading to the formation of linear –Co–bipy–Co– chains in which the separations of neighboring Co^II centers connected by one bipy ligand within each chain are 11.405 (s.u.?) Å, and the nearest Co···Co(x - 1, y, z) inter-chain separation is 7.523 (s.u.?) Å. The geometry of the bipy, water and sulfate ligands is in very good agreement with those observed in other cobalt complexes, e.g. [Co(bipy)(H₂O)₃(SO₄)]·2H₂O (Lu et al., 1998).

Adjacent chains are each arranged in a cross-like fashion, intersecting at the centers of the bipy ligands, resulting in a three-dimensional supramolecular array. The rhombic channels (12.016 × 10.777 Å) running along the a axis (Fig. 2) are filled with the sulfate anions and 1,2-ethanediol molecules. The structure of the resulting array is predominantly directed by π–π stacking interactions between the bipy bridges and numerous classical hydrogen-bonding interactions, such as O—H···O involving the water, sulfate ligands and 1,2-ethanediol solvent molecules (Fig. 3 and Table 2). The two pyridyl rings of each bipy ligand are coplanar with each other. The close inter-chain bipy rings (N1BC/C1BC–C5BC and N2A/C6A–C10 A) have a face-to-face distance of 4.042 Å, showing significant π–π stacking interaction (Fig. 3). It is noteworthy that such an arrangement of the title compound is different from those of three recently documented one-dimensional coordination polymers with analogous coordination chain skeletons, in which the chains in adjacent layers are rotated by 60° to provide helical staircase networks (Hagrman et al., 1998; Lu et al., 1998; Kondo et al., 1999). It is also different from another arrangement of one-dimensional coordination chains with a similar chain skeleton, e.g. in [Co(bipy)(O₂CCH₃)₂(H₂O)₂] (Zhang et al., 1999) and [Co(bipy)(H₂O)₄][NO₃]₂.bipy (Carlucci or Calucci et al., 1997), in which the adjacent chains are only interconnected by hydrogen bonds, resulting in three-dimensional networks.

S2. Experimental

A mixture of 4,4'-bipyridine (0.1 mmol), trimethylammonioacetate (0.1 mmol), Co(SO₄)₂·7H₂O (0.1 mmol), 1,2-ethanediol (2.0 ml) and water (1.0 ml) were placed in a thick Pyrex tube. The tube was sealed and heated at 353 K for 3 d to give red block-like crystals of the title compound. Analysis found: C 33.76, H 4.80, N 7.96%; calculated for C₁₂H₂₀CoN₂O₉S: C 33.73, H 4.72, N 6.56%. FT–IR data (KBr, cm^-1): 3400 (m, b), 3070 (w), 1604 (m), 1531 (w), 1488 (w), 1411 (m), 1430 (w), 1218 (m), 1120 (s), 806 (m).

S3. Refinement

The H atoms of CH and CH₂ groups were positioned geometrically and allowed to ride on their parent atoms [C—H = 0.93 and 0.97 Å, respectively, with U_iso(H) = 1.2U_eq(C)]. The H atoms of OH groups and water molecules were located in a difference Fourier map and refined with restraints on the O—H bond lengths.

Computing details

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

Figures

	Fig. 1. Part of the chain structure of the title compound, showing the atom-numbering scheme and displacement ellipsoids drawn at the 50% probability level. The dashed lines represents an O—H···O interaction. H atoms not involved in hydrogen bonds have been omitted for clarity. Unlabelled atoms are related to labelled atoms by (-x + 1, -y + 1, -z + 1) and (-x + 1, -y + 2, -z + 2).
	Fig. 2. The crystal structure of the title compound viewed along the a axis. Sulfate anions, 1,2-ethanediol solvent molecules and H atoms have been omitted for clarity.
	Fig. 3. Hydrogen-bonding interactions (dashed lines) and π–π stacking interactions between adjacent chains. H atoms have been omitted for clarity.

catena-Poly[[[triaquasulfatocobalt(II)]-µ-4,4'-bipyridine] 1,2-ethanediol solvate]

Crystal data

[Co(SO4)(C10H8N2)(H2O)3]·C2H6O2	F(000) = 884
Mr = 427.29	Dx = 1.668 Mg m^−3
MonoclinicP21/n	Mo Kα radiation, λ = 0.71073 Å
a = 7.5232 (12) Å	Cell parameters from 4215 reflections
b = 11.7458 (18) Å	θ = 2.7–27.8°
c = 19.475 (3) Å	µ = 1.18 mm^−1
β = 98.671 (3)°	T = 293 K
V = 1701.2 (5) Å^3	Block, red
Z = 4	0.40 × 0.35 × 0.23 mm

Data collection

Bruker SMART CCD 1K area-detector diffractometer	2989 independent reflections
Radiation source: fine-focus sealed tube	2535 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.029
φ and ω scans	θmax = 25.0°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −8→8
Tmin = 0.649, Tmax = 0.773	k = −12→13
9065 measured reflections	l = −22→23

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)] = 0.032	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.083	H atoms treated by a mixture of independent and constrained refinement
S = 1.08	w = 1/[σ^2(Fo^2) + (0.0325P)^2 + 1.9234P] where P = (Fo^2 + 2Fc^2)/3
2989 reflections	(Δ/σ)max = 0.001
258 parameters	Δρmax = 0.71 e Å^−3
12 restraints	Δρmin = −0.26 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
Co1	0.45447 (5)	0.72407 (3)	0.756520 (18)	0.02083 (12)
O1	0.6834 (2)	0.63373 (16)	0.80090 (10)	0.0294 (4)
O2	0.9232 (3)	0.76605 (16)	0.78895 (11)	0.0340 (5)
O3	0.9833 (3)	0.56667 (17)	0.80858 (14)	0.0434 (6)
O4	0.8985 (4)	0.6826 (2)	0.89968 (11)	0.0485 (6)
S1	0.87281 (9)	0.66301 (5)	0.82520 (4)	0.02356 (17)
O1W	0.2015 (3)	0.7910 (2)	0.71627 (13)	0.0436 (6)
O2W	0.3258 (3)	0.58930 (19)	0.79902 (12)	0.0336 (5)
O3W	0.6112 (3)	0.84893 (17)	0.71758 (11)	0.0314 (5)
N1	0.4668 (3)	0.63834 (19)	0.66007 (12)	0.0263 (5)
C1	0.5033 (5)	0.5266 (2)	0.65705 (15)	0.0341 (7)
H1A	0.5200	0.4852	0.6982	0.041*
C2	0.5173 (5)	0.4707 (2)	0.59618 (15)	0.0365 (8)
H2A	0.5426	0.3932	0.5970	0.044*
C3	0.4938 (4)	0.5289 (2)	0.53354 (14)	0.0260 (6)
C4	0.4573 (4)	0.6448 (2)	0.53673 (14)	0.0311 (7)
H4A	0.4415	0.6883	0.4964	0.037*
C5	0.4447 (4)	0.6947 (2)	0.59957 (15)	0.0318 (7)
H5A	0.4193	0.7721	0.6002	0.038*
N2	0.4528 (3)	0.8278 (2)	0.84809 (12)	0.0282 (5)
C6	0.4769 (5)	0.7831 (3)	0.91141 (17)	0.0455 (9)
H6A	0.4826	0.7043	0.9155	0.055*
C7	0.4939 (5)	0.8467 (3)	0.97109 (16)	0.0460 (9)
H7A	0.5092	0.8103	1.0140	0.055*
C8	0.4887 (4)	0.9640 (2)	0.96815 (14)	0.0282 (6)
C9	0.4654 (5)	1.0100 (3)	0.90256 (16)	0.0455 (9)
H9A	0.4630	1.0887	0.8970	0.055*
C10	0.4456 (5)	0.9406 (3)	0.84492 (16)	0.0463 (9)
H10A	0.4261	0.9747	0.8013	0.056*
O5	0.4548 (4)	0.4084 (3)	0.90214 (14)	0.0637 (8)
O6	0.7105 (4)	0.5602 (2)	0.98525 (15)	0.0587 (7)
C11	0.6449 (5)	0.3952 (3)	0.9108 (2)	0.0518 (9)
H11A	0.6891	0.4311	0.8718	0.062*
H11B	0.6722	0.3146	0.9093	0.062*
C12	0.7446 (5)	0.4434 (3)	0.9762 (2)	0.0564 (10)
H12A	0.7118	0.4015	1.0153	0.068*
H12B	0.8725	0.4329	0.9762	0.068*
H3WA	0.593 (4)	0.920 (2)	0.7093 (17)	0.039 (9)*
H2WA	0.220 (3)	0.585 (3)	0.8033 (19)	0.048 (11)*
H1WA	0.175 (5)	0.825 (3)	0.6822 (15)	0.047 (12)*
H1WB	0.131 (5)	0.782 (4)	0.741 (2)	0.071 (15)*
H2WB	0.374 (5)	0.541 (3)	0.8253 (18)	0.059 (13)*
H3WB	0.720 (4)	0.834 (3)	0.7359 (18)	0.050 (11)*
H5	0.409 (7)	0.409 (4)	0.943 (2)	0.093 (17)*
H6	0.759 (9)	0.593 (6)	0.950 (3)	0.18 (3)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0225 (2)	0.0214 (2)	0.0193 (2)	0.00062 (14)	0.00557 (14)	−0.00300 (14)
O1	0.0200 (10)	0.0282 (10)	0.0398 (12)	−0.0013 (8)	0.0036 (8)	0.0051 (9)
O2	0.0305 (11)	0.0267 (10)	0.0470 (13)	−0.0036 (9)	0.0131 (10)	0.0022 (9)
O3	0.0254 (11)	0.0247 (11)	0.0825 (18)	0.0006 (9)	0.0161 (11)	−0.0103 (11)
O4	0.0684 (17)	0.0457 (13)	0.0290 (12)	−0.0168 (12)	−0.0010 (11)	−0.0038 (10)
S1	0.0214 (4)	0.0204 (3)	0.0291 (4)	−0.0009 (3)	0.0045 (3)	−0.0033 (3)
O1W	0.0320 (13)	0.0647 (17)	0.0358 (14)	0.0130 (12)	0.0110 (11)	0.0151 (13)
O2W	0.0233 (12)	0.0342 (12)	0.0443 (13)	−0.0012 (10)	0.0082 (10)	0.0084 (10)
O3W	0.0331 (13)	0.0223 (11)	0.0396 (13)	0.0005 (9)	0.0082 (10)	0.0044 (9)
N1	0.0341 (14)	0.0232 (12)	0.0220 (12)	0.0026 (10)	0.0050 (10)	−0.0030 (9)
C1	0.058 (2)	0.0246 (15)	0.0205 (15)	0.0062 (14)	0.0075 (14)	0.0027 (12)
C2	0.064 (2)	0.0211 (15)	0.0245 (15)	0.0107 (14)	0.0070 (14)	0.0000 (12)
C3	0.0294 (16)	0.0251 (14)	0.0231 (14)	0.0008 (11)	0.0033 (11)	−0.0024 (11)
C4	0.0495 (19)	0.0241 (14)	0.0204 (14)	0.0042 (13)	0.0070 (13)	0.0028 (11)
C5	0.0477 (19)	0.0225 (14)	0.0251 (15)	0.0074 (13)	0.0054 (13)	−0.0025 (12)
N2	0.0334 (14)	0.0282 (13)	0.0232 (12)	0.0044 (10)	0.0056 (10)	−0.0032 (10)
C6	0.079 (3)	0.0275 (17)	0.0313 (18)	−0.0077 (17)	0.0138 (17)	−0.0020 (14)
C7	0.084 (3)	0.0326 (17)	0.0227 (16)	−0.0040 (17)	0.0113 (17)	−0.0015 (13)
C8	0.0307 (16)	0.0322 (15)	0.0223 (15)	0.0044 (12)	0.0060 (12)	−0.0040 (12)
C9	0.082 (3)	0.0262 (16)	0.0293 (17)	0.0124 (17)	0.0111 (17)	−0.0026 (13)
C10	0.082 (3)	0.0346 (18)	0.0220 (16)	0.0152 (17)	0.0073 (16)	0.0002 (13)
O5	0.0419 (15)	0.108 (2)	0.0425 (16)	−0.0074 (15)	0.0104 (12)	−0.0203 (15)
O6	0.0689 (19)	0.0548 (16)	0.0576 (18)	−0.0039 (14)	0.0264 (15)	−0.0016 (13)
C11	0.047 (2)	0.054 (2)	0.058 (2)	0.0002 (18)	0.0192 (18)	−0.0047 (18)
C12	0.042 (2)	0.050 (2)	0.074 (3)	0.0006 (18)	0.0013 (19)	0.005 (2)

Geometric parameters (Å, º)

Co1—O2W	2.090 (2)	C4—C5	1.373 (4)
Co1—O3W	2.094 (2)	C4—H4A	0.9300
Co1—O1	2.0954 (19)	C5—H5A	0.9300
Co1—O1W	2.099 (2)	N2—C6	1.327 (4)
Co1—N1	2.145 (2)	N2—C10	1.328 (4)
Co1—N2	2.161 (2)	C6—C7	1.371 (4)
O1—S1	1.473 (2)	C6—H6A	0.9300
O2—S1	1.479 (2)	C7—C8	1.379 (4)
O3—S1	1.469 (2)	C7—H7A	0.9300
O4—S1	1.453 (2)	C8—C9	1.374 (4)
O1W—H1WA	0.77 (3)	C8—C8^ii	1.490 (5)
O1W—H1WB	0.77 (3)	C9—C10	1.377 (4)
O2W—H2WA	0.81 (2)	C9—H9A	0.9300
O2W—H2WB	0.81 (2)	C10—H10A	0.9300
O3W—H3WA	0.86 (2)	O5—C11	1.423 (4)
O3W—H3WB	0.86 (2)	O5—H5	0.91 (4)
N1—C5	1.340 (4)	O6—C12	1.411 (5)
N1—C1	1.344 (4)	O6—H6	0.91 (4)
C1—C2	1.373 (4)	C11—C12	1.489 (5)
C1—H1A	0.9300	C11—H11A	0.9700
C2—C3	1.386 (4)	C11—H11B	0.9700
C2—H2A	0.9300	C12—H12A	0.9700
C3—C4	1.392 (4)	C12—H12B	0.9700
C3—C3^i	1.488 (5)
O2W—Co1—O3W	173.38 (9)	C2—C3—C3^i	122.1 (3)
O2W—Co1—O1	81.62 (8)	C4—C3—C3^i	121.7 (3)
O3W—Co1—O1	91.79 (8)	C5—C4—C3	119.9 (3)
O2W—Co1—O1W	89.05 (10)	C5—C4—H4A	120.1
O3W—Co1—O1W	97.52 (9)	C3—C4—H4A	120.1
O1—Co1—O1W	170.56 (9)	N1—C5—C4	123.8 (3)
O2W—Co1—N1	94.30 (9)	N1—C5—H5A	118.1
O3W—Co1—N1	84.88 (9)	C4—C5—H5A	118.1
O1—Co1—N1	88.98 (9)	C6—N2—C10	115.9 (3)
O1W—Co1—N1	90.29 (10)	C6—N2—Co1	121.8 (2)
O2W—Co1—N2	92.26 (9)	C10—N2—Co1	122.0 (2)
O3W—Co1—N2	88.71 (9)	N2—C6—C7	123.7 (3)
O1—Co1—N2	92.98 (9)	N2—C6—H6A	118.2
O1W—Co1—N2	88.81 (10)	C7—C6—H6A	118.2
N1—Co1—N2	173.36 (9)	C6—C7—C8	120.7 (3)
S1—O1—Co1	135.20 (12)	C6—C7—H7A	119.7
O4—S1—O3	110.34 (15)	C8—C7—H7A	119.7
O4—S1—O1	109.55 (14)	C9—C8—C7	115.5 (3)
O3—S1—O1	107.54 (12)	C9—C8—C8^ii	122.2 (3)
O4—S1—O2	110.00 (13)	C7—C8—C8^ii	122.3 (3)
O3—S1—O2	109.35 (13)	C8—C9—C10	120.5 (3)
O1—S1—O2	110.04 (12)	C8—C9—H9A	119.7
Co1—O1W—H1WA	128 (3)	C10—C9—H9A	119.7
Co1—O1W—H1WB	113 (4)	N2—C10—C9	123.7 (3)
H1WA—O1W—H1WB	119 (4)	N2—C10—H10A	118.2
Co1—O2W—H2WA	127 (3)	C9—C10—H10A	118.2
Co1—O2W—H2WB	126 (3)	C11—O5—H5	114 (3)
H2WA—O2W—H2WB	104 (4)	C12—O6—H6	103 (5)
Co1—O3W—H3WA	132 (2)	O5—C11—C12	115.3 (3)
Co1—O3W—H3WB	105 (2)	O5—C11—H11A	108.4
H3WA—O3W—H3WB	113 (3)	C12—C11—H11A	108.4
C5—N1—C1	116.3 (2)	O5—C11—H11B	108.4
C5—N1—Co1	121.47 (18)	C12—C11—H11B	108.4
C1—N1—Co1	122.19 (19)	H11A—C11—H11B	107.5
N1—C1—C2	123.2 (3)	O6—C12—C11	113.5 (3)
N1—C1—H1A	118.4	O6—C12—H12A	108.9
C2—C1—H1A	118.4	C11—C12—H12A	108.9
C1—C2—C3	120.5 (3)	O6—C12—H12B	108.9
C1—C2—H2A	119.7	C11—C12—H12B	108.9
C3—C2—H2A	119.7	H12A—C12—H12B	107.7
C2—C3—C4	116.3 (2)
O2W—Co1—O1—S1	−155.91 (19)	C1—N1—C5—C4	0.0 (5)
O3W—Co1—O1—S1	24.75 (18)	Co1—N1—C5—C4	177.7 (2)
O1W—Co1—O1—S1	−164.8 (5)	C3—C4—C5—N1	0.5 (5)
N1—Co1—O1—S1	109.60 (18)	O2W—Co1—N2—C6	36.6 (3)
N2—Co1—O1—S1	−64.05 (18)	O3W—Co1—N2—C6	−136.8 (3)
Co1—O1—S1—O4	96.19 (19)	O1—Co1—N2—C6	−45.1 (3)
Co1—O1—S1—O3	−143.88 (17)	O1W—Co1—N2—C6	125.6 (3)
Co1—O1—S1—O2	−24.9 (2)	N1—Co1—N2—C6	−152.1 (7)
O2W—Co1—N1—C5	143.1 (2)	O2W—Co1—N2—C10	−150.2 (3)
O3W—Co1—N1—C5	−43.5 (2)	O3W—Co1—N2—C10	36.4 (3)
O1—Co1—N1—C5	−135.4 (2)	O1—Co1—N2—C10	128.1 (3)
O1W—Co1—N1—C5	54.0 (2)	O1W—Co1—N2—C10	−61.2 (3)
N2—Co1—N1—C5	−28.2 (9)	N1—Co1—N2—C10	21.1 (9)
O2W—Co1—N1—C1	−39.4 (2)	C10—N2—C6—C7	0.0 (5)
O3W—Co1—N1—C1	134.0 (2)	Co1—N2—C6—C7	173.5 (3)
O1—Co1—N1—C1	42.1 (2)	N2—C6—C7—C8	−0.8 (6)
O1W—Co1—N1—C1	−128.5 (2)	C6—C7—C8—C9	0.1 (5)
N2—Co1—N1—C1	149.3 (7)	C6—C7—C8—C8^ii	−178.4 (4)
C5—N1—C1—C2	−0.3 (5)	C7—C8—C9—C10	1.2 (5)
Co1—N1—C1—C2	−178.0 (3)	C8^ii—C8—C9—C10	179.7 (4)
N1—C1—C2—C3	0.1 (5)	C6—N2—C10—C9	1.4 (5)
C1—C2—C3—C4	0.4 (5)	Co1—N2—C10—C9	−172.1 (3)
C1—C2—C3—C3^i	−179.4 (3)	C8—C9—C10—N2	−2.1 (6)
C2—C3—C4—C5	−0.6 (5)	O5—C11—C12—O6	−56.3 (5)
C3^i—C3—C4—C5	179.1 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3W—H3WA···O3^iii	0.86 (2)	1.83 (2)	2.683 (3)	171 (3)
O3W—H3WB···O2	0.86 (2)	1.89 (2)	2.721 (3)	163 (4)
O2W—H2WA···O3^iv	0.81 (2)	1.81 (3)	2.625 (3)	176 (4)
O2W—H2WB···O5	0.81 (2)	2.18 (3)	2.983 (4)	169 (4)
O1W—H1WA···O5^v	0.77 (3)	2.03 (3)	2.790 (4)	166 (4)
O1W—H1WB···O2^iv	0.77 (3)	1.95 (3)	2.714 (3)	170 (5)
O6—H6···O4	0.91 (4)	1.87 (5)	2.749 (4)	164 (7)

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