μ-Succinato-κO:O-bis[(2,2'-bipyridine-κN,N')copper(II)] succinate dodeca-hydrate.

In the title compound, [Cu(2)(C(4)H(4)O(4))(C(10)H(8)N(2))(4)]C(4)H(4)O(4)·12H(2)O, C(10)H(8)N(2)), the centrosymmetic dinuclear cations, succinate anions and water mol-ecules are hydrogen bonded into layers parallel to (010). The Cu atom is square-pyramidally coordinated by one atom of the succinato ligand and four N atoms of two 2,2'-bipyridine ligands. The 12 water mol-ecules form a new type of water cluster.

Related literature

For metal-organic coordination polymers, see: Batten & Robson (1998 ▶); Rao et al. (2004 ▶); Zheng et al. (2004 ▶). The configuration of water clusters depends on the environment of the host, see: Wei et al. (2006 ▶).

Experimental

Crystal data

[Cu2(C4H4O4)(C10H8N2)4]C4H4O4·12H2O

M = 1200.15

Triclinic,

a = 10.502 (2) Å

b = 10.764 (2) Å

c = 12.892 (3) Å

α = 77.21 (3)°

β = 77.99 (3)°

γ = 79.85 (3)°

V = 1377.1 (5) Å3

Z = 1

Mo Kα radiation

μ = 0.85 mm−1

T = 295 K

0.34 × 0.27 × 0.19 mm

Data collection

Bruker P4 diffractometer

Absorption correction: ψ scan (XSCANS, Siemens, 1996 ▶) T min = 0.750, T max = 0.844

5721 measured reflections

4853 independent reflections

3856 reflections with I > 2σ(I)

R int = 0.025

3 standard reflections every 97 reflections intensity decay: none

Refinement

R[F 2 > 2σ(F 2)] = 0.053

wR(F 2) = 0.145

S = 1.07

4853 reflections

353 parameters

18 restraints

H-atom parameters constrained

Δρmax = 1.03 e Å−3

Δρmin = −1.58 e Å−3

Data collection: XSCANS (Siemens, 1996 ▶); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S160053680904224X/ng2666sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S160053680904224X/ng2666Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Cu2(C4H4O4)(C10H8N2)4]C4H4O4·12H2O	Z = 1
Mr = 1200.15	F(000) = 626
Triclinic, P1	Dx = 1.447 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 10.502 (2) Å	Cell parameters from 25 reflections
b = 10.764 (2) Å	θ = 5.0–12.5°
c = 12.892 (3) Å	µ = 0.85 mm−1
α = 77.21 (3)°	T = 295 K
β = 77.99 (3)°	Block, blue
γ = 79.85 (3)°	0.34 × 0.27 × 0.19 mm
V = 1377.1 (5) Å3

Bruker P4 diffractometer	3856 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.025
graphite	θmax = 25.0°, θmin = 1.7°
θ/2θ scans	h = −1→12
Absorption correction: ψ scan XSCANS	k = −12→12
Tmin = 0.750, Tmax = 0.844	l = −15→15
5721 measured reflections	3 standard reflections every 97 reflections
4853 independent reflections	intensity decay: none

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.053	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.145	H-atom parameters constrained
S = 1.07	w = 1/[σ2(Fo2) + (0.0531P)2 + 2.9966P] where P = (Fo2 + 2Fc2)/3
4853 reflections	(Δ/σ)max = 0.001
353 parameters	Δρmax = 1.03 e Å−3
18 restraints	Δρmin = −1.58 e Å−3

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.

	x	y	z	Uiso*/Ueq
Cu1	0.74197 (5)	0.97679 (5)	0.74602 (4)	0.03307 (17)
N1	0.7538 (3)	1.0058 (3)	0.8941 (3)	0.0375 (8)
N2	0.6286 (4)	0.8488 (3)	0.8385 (3)	0.0393 (8)
N3	0.9308 (3)	0.8594 (3)	0.7123 (3)	0.0385 (8)
N4	0.8548 (3)	1.1107 (3)	0.6606 (2)	0.0328 (7)
O1	0.6673 (3)	0.9791 (3)	0.6165 (2)	0.0370 (7)
O2	0.5113 (3)	1.1205 (3)	0.6850 (2)	0.0479 (8)
O3	0.3066 (4)	0.3885 (4)	0.4609 (3)	0.0632 (10)
O4	0.4199 (4)	0.4917 (4)	0.3143 (3)	0.0719 (11)
O5	0.7964 (4)	0.5153 (5)	0.0060 (3)	0.0875 (14)
O6	0.9811 (4)	0.6789 (4)	−0.0001 (3)	0.0816 (12)
O7	0.0176 (4)	0.3001 (5)	0.7912 (3)	0.0787 (12)
O8	0.2760 (3)	0.2866 (3)	0.6727 (3)	0.0581 (9)
O9	0.6523 (4)	0.5599 (4)	0.2004 (3)	0.0639 (10)
O10	0.2260 (5)	0.5285 (5)	0.1913 (4)	0.0970 (16)
C1	0.8295 (5)	1.0819 (5)	0.9166 (4)	0.0481 (11)
H1A	0.8774	1.1339	0.8600	0.058*
C2	0.8378 (6)	1.0848 (5)	1.0216 (4)	0.0603 (14)
H2A	0.8915	1.1373	1.0353	0.072*
C3	0.7667 (6)	1.0101 (6)	1.1047 (4)	0.0670 (16)
H3A	0.7710	1.0117	1.1757	0.080*
C4	0.6883 (6)	0.9320 (5)	1.0835 (4)	0.0559 (13)
H4A	0.6389	0.8808	1.1397	0.067*
C5	0.6844 (4)	0.9312 (4)	0.9766 (3)	0.0380 (10)
C6	0.6070 (4)	0.8479 (4)	0.9453 (3)	0.0385 (10)
C7	0.5218 (5)	0.7736 (5)	1.0173 (4)	0.0535 (13)
H7A	0.5069	0.7758	1.0905	0.064*
C8	0.4584 (6)	0.6953 (5)	0.9794 (5)	0.0652 (15)
H8A	0.3998	0.6445	1.0267	0.078*
C9	0.4830 (6)	0.6936 (5)	0.8710 (5)	0.0645 (15)
H9A	0.4423	0.6405	0.8441	0.077*
C10	0.5681 (5)	0.7709 (5)	0.8026 (4)	0.0524 (12)
H10A	0.5844	0.7694	0.7291	0.063*
C11	0.9635 (5)	0.7332 (5)	0.7468 (4)	0.0522 (12)
H11A	0.8972	0.6837	0.7815	0.063*
C12	1.0915 (6)	0.6737 (5)	0.7330 (4)	0.0642 (16)
H12A	1.1114	0.5860	0.7585	0.077*
C13	1.1884 (6)	0.7463 (6)	0.6812 (5)	0.0660 (16)
H13A	1.2758	0.7087	0.6721	0.079*
C14	1.1561 (5)	0.8762 (5)	0.6421 (4)	0.0558 (13)
H14A	1.2210	0.9262	0.6046	0.067*
C15	1.0263 (4)	0.9304 (4)	0.6595 (3)	0.0373 (10)
C16	0.9817 (4)	1.0698 (4)	0.6231 (3)	0.0346 (9)
C17	1.0628 (4)	1.1533 (5)	0.5547 (3)	0.0443 (11)
H17A	1.1495	1.1236	0.5281	0.053*
C18	1.0132 (5)	1.2814 (5)	0.5267 (4)	0.0517 (12)
H18A	1.0666	1.3389	0.4814	0.062*
C19	0.8851 (5)	1.3235 (5)	0.5658 (4)	0.0494 (12)
H19A	0.8507	1.4096	0.5480	0.059*
C20	0.8082 (5)	1.2362 (4)	0.6321 (3)	0.0420 (10)
H20A	0.7210	1.2646	0.6582	0.050*
C21	0.5588 (4)	1.0531 (4)	0.6155 (3)	0.0334 (9)
C22	0.4878 (5)	1.0601 (4)	0.5229 (4)	0.0428 (10)
H22A	0.3941	1.0796	0.5479	0.051*
H22B	0.5142	1.1306	0.4655	0.051*
C23	0.4059 (5)	0.4377 (4)	0.4120 (4)	0.0452 (11)
C24	0.5143 (5)	0.4410 (4)	0.4746 (4)	0.0441 (11)
H24A	0.5201	0.3644	0.5306	0.053*
H24B	0.5981	0.4415	0.4259	0.053*
H5B	0.7666	0.4960	−0.0436	0.080*
H5C	0.7444	0.5361	0.0614	0.079*
H6B	0.9347	0.6242	−0.0038	0.072*
H6C	1.0555	0.6304	−0.0039	0.075*
H7B	0.0280	0.3367	0.8405	0.071*
H7C	0.0944	0.3014	0.7554	0.072*
H8B	0.3482	0.2377	0.6775	0.073*
H8C	0.2770	0.3144	0.6058	0.060*
H9B	0.6769	0.5981	0.2414	0.054*
H9C	0.5793	0.5400	0.2387	0.061*
H10B	0.1514	0.5652	0.2154	0.092*
H10C	0.2638	0.5022	0.2459	0.094*

	U11	U22	U33	U12	U13	U23
Cu1	0.0336 (3)	0.0362 (3)	0.0252 (3)	0.0014 (2)	−0.00311 (19)	−0.00379 (19)
N1	0.039 (2)	0.043 (2)	0.0283 (17)	0.0003 (16)	−0.0056 (15)	−0.0060 (15)
N2	0.041 (2)	0.0361 (19)	0.0363 (19)	0.0005 (16)	−0.0058 (16)	−0.0032 (15)
N3	0.041 (2)	0.0392 (19)	0.0289 (17)	0.0054 (16)	−0.0042 (15)	−0.0024 (14)
N4	0.0351 (19)	0.0361 (18)	0.0243 (16)	−0.0008 (15)	−0.0037 (14)	−0.0043 (13)
O1	0.0312 (15)	0.0495 (17)	0.0308 (14)	0.0045 (13)	−0.0103 (12)	−0.0118 (12)
O2	0.0494 (19)	0.0567 (19)	0.0376 (16)	0.0090 (15)	−0.0112 (14)	−0.0185 (15)
O3	0.059 (2)	0.076 (3)	0.051 (2)	−0.014 (2)	−0.0167 (18)	0.0055 (18)
O4	0.068 (3)	0.111 (3)	0.0383 (19)	−0.023 (2)	−0.0130 (17)	−0.007 (2)
O5	0.066 (3)	0.141 (4)	0.066 (3)	−0.011 (3)	−0.002 (2)	−0.053 (3)
O6	0.088 (3)	0.095 (3)	0.068 (3)	−0.020 (3)	−0.005 (2)	−0.030 (2)
O7	0.060 (2)	0.122 (4)	0.057 (2)	−0.017 (2)	0.0023 (19)	−0.032 (2)
O8	0.048 (2)	0.073 (2)	0.0435 (18)	0.0064 (17)	−0.0043 (15)	−0.0068 (16)
O9	0.065 (2)	0.078 (3)	0.0459 (19)	−0.005 (2)	−0.0001 (17)	−0.0187 (18)
O10	0.104 (4)	0.114 (4)	0.080 (3)	0.016 (3)	−0.048 (3)	−0.027 (3)
C1	0.052 (3)	0.055 (3)	0.040 (2)	−0.010 (2)	−0.007 (2)	−0.012 (2)
C2	0.069 (4)	0.068 (3)	0.052 (3)	−0.007 (3)	−0.020 (3)	−0.023 (3)
C3	0.087 (4)	0.081 (4)	0.035 (3)	−0.003 (3)	−0.018 (3)	−0.016 (3)
C4	0.068 (3)	0.064 (3)	0.030 (2)	−0.005 (3)	−0.006 (2)	−0.002 (2)
C5	0.039 (2)	0.039 (2)	0.029 (2)	0.0052 (18)	−0.0038 (18)	−0.0028 (17)
C6	0.036 (2)	0.034 (2)	0.036 (2)	0.0076 (18)	−0.0032 (18)	0.0004 (17)
C7	0.051 (3)	0.048 (3)	0.047 (3)	0.000 (2)	0.001 (2)	0.006 (2)
C8	0.060 (3)	0.048 (3)	0.074 (4)	−0.015 (3)	0.006 (3)	0.008 (3)
C9	0.065 (4)	0.049 (3)	0.078 (4)	−0.016 (3)	−0.009 (3)	−0.008 (3)
C10	0.059 (3)	0.045 (3)	0.053 (3)	−0.008 (2)	−0.008 (2)	−0.009 (2)
C11	0.059 (3)	0.043 (3)	0.043 (3)	0.006 (2)	−0.005 (2)	0.000 (2)
C12	0.070 (4)	0.055 (3)	0.054 (3)	0.027 (3)	−0.012 (3)	−0.009 (2)
C13	0.052 (3)	0.073 (4)	0.067 (3)	0.028 (3)	−0.012 (3)	−0.027 (3)
C14	0.038 (3)	0.067 (3)	0.057 (3)	0.009 (2)	0.000 (2)	−0.021 (3)
C15	0.035 (2)	0.049 (2)	0.027 (2)	0.0061 (19)	−0.0053 (17)	−0.0140 (18)
C16	0.032 (2)	0.048 (2)	0.0248 (19)	−0.0017 (18)	−0.0056 (16)	−0.0114 (17)
C17	0.037 (2)	0.058 (3)	0.035 (2)	−0.008 (2)	0.0010 (19)	−0.010 (2)
C18	0.061 (3)	0.056 (3)	0.039 (2)	−0.023 (3)	−0.005 (2)	−0.003 (2)
C19	0.061 (3)	0.039 (2)	0.046 (3)	−0.007 (2)	−0.012 (2)	−0.002 (2)
C20	0.043 (3)	0.040 (2)	0.039 (2)	0.0033 (19)	−0.0093 (19)	−0.0043 (19)
C21	0.035 (2)	0.038 (2)	0.0276 (19)	−0.0058 (18)	−0.0065 (17)	−0.0046 (17)
C22	0.042 (3)	0.045 (2)	0.043 (2)	0.009 (2)	−0.017 (2)	−0.014 (2)
C23	0.053 (3)	0.046 (3)	0.037 (2)	0.006 (2)	−0.013 (2)	−0.015 (2)
C24	0.044 (3)	0.044 (2)	0.044 (2)	0.009 (2)	−0.012 (2)	−0.015 (2)

Cu1—O1	1.981 (3)	C4—C5	1.389 (6)
Cu1—N2	2.000 (4)	C4—H4A	0.9300
Cu1—N4	2.013 (3)	C5—C6	1.476 (7)
Cu1—N1	2.033 (3)	C6—C7	1.371 (6)
Cu1—N3	2.172 (3)	C7—C8	1.381 (8)
Cu1—O2	2.795 (3)	C7—H7A	0.9300
N1—C5	1.347 (5)	C8—C9	1.371 (8)
N1—C1	1.349 (6)	C8—H8A	0.9300
N2—C10	1.343 (6)	C9—C10	1.370 (7)
N2—C6	1.346 (5)	C9—H9A	0.9300
N3—C11	1.340 (6)	C10—H10A	0.9300
N3—C15	1.345 (6)	C11—C12	1.376 (7)
N4—C20	1.349 (5)	C11—H11A	0.9300
N4—C16	1.349 (5)	C12—C13	1.363 (8)
O1—C21	1.271 (5)	C12—H12A	0.9300
O2—C21	1.246 (5)	C13—C14	1.385 (8)
O3—C23	1.240 (6)	C13—H13A	0.9300
O4—C23	1.254 (6)	C14—C15	1.377 (6)
O5—H5B	0.8457	C14—H14A	0.9300
O5—H5C	0.8510	C15—C16	1.491 (6)
O6—H6B	0.8421	C16—C17	1.385 (6)
O6—H6C	0.8584	C17—C18	1.381 (7)
O7—H7B	0.8517	C17—H17A	0.9300
O7—H7C	0.8424	C18—C19	1.368 (7)
O8—H8B	0.8491	C18—H18A	0.9300
O8—H8C	0.8459	C19—C20	1.375 (6)
O9—H9B	0.8404	C19—H19A	0.9300
O9—H9C	0.8548	C20—H20A	0.9300
O10—H10B	0.8424	C21—C22	1.516 (6)
O10—H10C	0.8505	C22—C22i	1.499 (8)
C1—C2	1.381 (7)	C22—H22A	0.9700
C1—H1A	0.9300	C22—H22B	0.9700
C2—C3	1.360 (8)	C23—C24	1.536 (6)
C2—H2A	0.9300	C24—C24ii	1.511 (8)
C3—C4	1.378 (8)	C24—H24A	0.9700
C3—H3A	0.9300	C24—H24B	0.9700
O1—Cu1—N2	92.51 (14)	C9—C8—H8A	120.5
O1—Cu1—N4	90.27 (13)	C7—C8—H8A	120.5
N2—Cu1—N4	176.56 (14)	C10—C9—C8	119.4 (6)
O1—Cu1—N1	159.82 (13)	C10—C9—H9A	120.3
N2—Cu1—N1	80.65 (15)	C8—C9—H9A	120.3
N4—Cu1—N1	96.06 (14)	N2—C10—C9	121.9 (5)
O1—Cu1—N3	101.12 (12)	N2—C10—H10A	119.1
N2—Cu1—N3	102.72 (14)	C9—C10—H10A	119.1
N4—Cu1—N3	78.70 (13)	N3—C11—C12	122.6 (5)
N1—Cu1—N3	98.90 (14)	N3—C11—H11A	118.7
O1—Cu1—O2	51.85 (10)	C12—C11—H11A	118.7
N2—Cu1—O2	86.73 (13)	C13—C12—C11	118.5 (5)
N4—Cu1—O2	93.40 (12)	C13—C12—H12A	120.7
N1—Cu1—O2	108.49 (12)	C11—C12—H12A	120.7
N3—Cu1—O2	152.18 (11)	C12—C13—C14	119.6 (5)
C5—N1—C1	118.7 (4)	C12—C13—H13A	120.2
C5—N1—Cu1	113.8 (3)	C14—C13—H13A	120.2
C1—N1—Cu1	127.3 (3)	C15—C14—C13	119.0 (5)
C10—N2—C6	118.7 (4)	C15—C14—H14A	120.5
C10—N2—Cu1	125.7 (3)	C13—C14—H14A	120.5
C6—N2—Cu1	115.6 (3)	N3—C15—C14	121.4 (4)
C11—N3—C15	118.7 (4)	N3—C15—C16	115.4 (4)
C11—N3—Cu1	128.5 (3)	C14—C15—C16	123.2 (4)
C15—N3—Cu1	112.3 (3)	N4—C16—C17	121.3 (4)
C20—N4—C16	118.7 (4)	N4—C16—C15	115.5 (4)
C20—N4—Cu1	123.6 (3)	C17—C16—C15	123.2 (4)
C16—N4—Cu1	117.4 (3)	C18—C17—C16	119.0 (4)
C21—O1—Cu1	111.5 (2)	C18—C17—H17A	120.5
C21—O2—Cu1	73.5 (2)	C16—C17—H17A	120.5
H5B—O5—H5C	120.3	C19—C18—C17	119.8 (4)
H6B—O6—H6C	97.8	C19—C18—H18A	120.1
H7B—O7—H7C	97.0	C17—C18—H18A	120.1
H8B—O8—H8C	105.8	C18—C19—C20	118.8 (4)
H9B—O9—H9C	100.3	C18—C19—H19A	120.6
H10B—O10—H10C	104.9	C20—C19—H19A	120.6
N1—C1—C2	121.8 (5)	N4—C20—C19	122.3 (4)
N1—C1—H1A	119.1	N4—C20—H20A	118.8
C2—C1—H1A	119.1	C19—C20—H20A	118.8
C3—C2—C1	119.3 (5)	O2—C21—O1	123.1 (4)
C3—C2—H2A	120.4	O2—C21—C22	119.7 (4)
C1—C2—H2A	120.4	O1—C21—C22	117.2 (3)
C2—C3—C4	119.9 (5)	C22i—C22—C21	114.7 (4)
C2—C3—H3A	120.1	C22i—C22—H22A	108.6
C4—C3—H3A	120.1	C21—C22—H22A	108.6
C3—C4—C5	118.7 (5)	C22i—C22—H22B	108.6
C3—C4—H4A	120.6	C21—C22—H22B	108.6
C5—C4—H4A	120.6	H22A—C22—H22B	107.6
N1—C5—C4	121.6 (4)	O3—C23—O4	123.4 (5)
N1—C5—C6	115.5 (4)	O3—C23—C24	119.0 (4)
C4—C5—C6	122.9 (4)	O4—C23—C24	117.5 (5)
N2—C6—C7	121.9 (5)	C24ii—C24—C23	110.8 (4)
N2—C6—C5	114.1 (4)	C24ii—C24—H24A	109.5
C7—C6—C5	124.0 (4)	C23—C24—H24A	109.5
C6—C7—C8	119.1 (5)	C24ii—C24—H24B	109.5
C6—C7—H7A	120.5	C23—C24—H24B	109.5
C8—C7—H7A	120.5	H24A—C24—H24B	108.1
C9—C8—C7	119.0 (5)
C23—C24—C24ii—C23ii	180.000 (1)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5B···O10iii	0.85	1.96	2.750 (6)	154
O5—H5C···O9	0.85	1.90	2.739 (6)	169
O6—H6B···O5	0.84	1.99	2.820 (6)	168
O6—H6C···O5iv	0.86	2.01	2.847 (7)	167
O7—H7B···O6ii	0.85	2.01	2.755 (5)	146
O7—H7C···O8	0.84	1.98	2.820 (5)	175
O8—H8B···O2v	0.85	1.95	2.795 (5)	177
O8—H8C···O3	0.85	1.85	2.682 (5)	169
O9—H9B···O8ii	0.84	2.02	2.850 (5)	172
O9—H9C···O4	0.86	1.85	2.704 (6)	176
O10—H10B···O7vi	0.84	2.09	2.877 (7)	156
O10—H10C···O4	0.85	1.99	2.758 (7)	149

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5—H5B⋯O10i	0.85	1.96	2.750 (6)	154
O5—H5C⋯O9	0.85	1.90	2.739 (6)	169
O6—H6B⋯O5	0.84	1.99	2.820 (6)	168
O6—H6C⋯O5ii	0.86	2.01	2.847 (7)	167
O7—H7B⋯O6iii	0.85	2.01	2.755 (5)	146
O7—H7C⋯O8	0.84	1.98	2.820 (5)	175
O8—H8B⋯O2iv	0.85	1.95	2.795 (5)	177
O8—H8C⋯O3	0.85	1.85	2.682 (5)	169
O9—H9B⋯O8iii	0.84	2.02	2.850 (5)	172
O9—H9C⋯O4	0.86	1.85	2.704 (6)	176
O10—H10B⋯O7v	0.84	2.09	2.877 (7)	156
O10—H10C⋯O4	0.85	1.99	2.758 (7)	149

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) .