(Benzoato-κ²O,O′)(quinoline-2-carboxyl­ato-κ²N,O)(quinoline-2-carboxylic acid-κ²N,O)copper(II)

The crystal structure of the title compound, [Cu(C₁₀H₆NO₂)(C₇H₅O₂)(C₁₀H₇NO₂)], contains copper(II) ions five-coordinated in a distorted trigonal-bipyramidal environment. The equatorial plane is occupied by three O atoms, one from the carboxyl­ate group of the benzoate ion considered as occupying a single coordination site, the other two from two carboxyl­ate groups of the quinaldic acid and quinaldate ligands. The axial positions are occupied by the N atoms of the quinoline ring system. The metal ion lies on a twofold axis that bisects the benzoate ion. The quinaldate and quinaldic acid ligands are equivalent by symmetry, and the carboxyl­ate/carboxyl groups are disordered. The disordered H atom is shared between the carboxyl­ate groups of adjacent quinaldic acid mol­ecules. Such hydrogen bonds delineate zigzag chains that run along the c axis. The structure is very similar to that of the Mn^II analog.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.004 Å
• Disorder in main residue
• R factor = 0.037
• wR factor = 0.104
• Data-to-parameter ratio = 16.4

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         C6

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.22 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O3
PLAT301_ALERT_3_C Main Residue  Disorder .........................       8.00 Perc.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C2     -   C3     ...       1.37 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C2     -   C3_a   ...       1.37 Ang.
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.21 Ratio

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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S1. Comment

Some compounds with quinoline derivatives, transition metal ions and halide ions exhibit interesting magnetic properties related with the formation of low dimensional elements (Zurowska et al., 2007; Dobrzynska et al., 2005; Kumar & Gandotra, 1980; Catterick et al., 1974). The crystal structure of the title compound, I, Cu (C₇H₅O₂) (C₁₀H₇NO₂)(C₁₀H₆NO₂), consists of copper(II) ions five-coordinated in a distorted trigonal-bipyramidal environment (Fig. 1). The equatorial plane is occupied by three oxygen atoms with Cu—O distances of 1.970 (3) and 2.0553 (16) Å. One equatorial O atom belongs to the carboxylate group of the benzoate ion and each of the two quinoline molecules supply another O atom to the Cu coordination environment. The axial positions are occupied by the nitrogen atoms of the quinoline ring system, with distance 2.0424 (16) Å. There is a two fold axis running through the metal positions and almost longitudinally through the benzoate ion, that is thus disordered over two positions. The non-coordinating benzoate O atom is situated at a 2.678 (3)Å distance from the metal ion. With the exception of above mentioned benzoate disorder, the title compound shows a very similar arrangement to that of the Mn(II) analog (Martins et al., 2008). The complexes are joined together by hydrogen bonds between the carboxylate/carboxyl groups of adjacent quinaldate/quinaldic acid molecules, forming zigzag chains that run along the c axis (Fig. 2). The shared hydrogen atom is disordered and the quinoline molecules are statistically neutral or negatively charged.

Related literature

For related literature, see: Zurowska et al. (2007); Dobrzynska et al. (2005); Kumar & Gandotra (1980); Catterick et al. (1974); Martins et al. (2008).

S2. Experimental

Approximately 0.12 mmol of 2-quinolinecarboxaldehyde (Sigma, 97%) was added to 0.12 mmol of copper chloride in an 10 ml dimethylformamide/benzoic acid solution. After a few weeks, single crystals of suitable quality were grown from the solution. The refined structure shows that the crystals incorporated a different quinoline derivative than that expected showing the material purchased from Sigma was contaminated.

S3. Refinement

H-atoms were positioned geometrically and refined using a riding model with C—H=0.93 Å, U_iso(H)=1.2U_eq(C). The carboxylic hydrogen atom, that could be located in a difference map, was positioned geometrically and refined within a riding model (HFIX 83), its occupancy was fixed to 0.5.

Computing details

Data collection: SMART (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT (Bruker, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures

	Fig. 1. ORTEPII (Johnson, 1976) plot of the title compound. Displacement ellipsoids are drawn at the 50% level.
	Fig. 2. A chain formed via H-bonds running along the c axis.

(Benzoato-κ²O,O')(quinoline-2-carboxylato-κ²N,O)(quinoline-2-carboxylic acid-κ²N,O)copper(II)

Crystal data

[Cu(C10H6NO2)(C7H5O2)(C10H7NO2)]	F(000) = 1084
Mr = 529.97	Dx = 1.504 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 4050 reflections
a = 19.1140 (9) Å	θ = 3.2–26.8°
b = 11.4665 (5) Å	µ = 0.98 mm^−1
c = 12.1885 (8) Å	T = 293 K
β = 118.788 (1)°	Block, green
V = 2341.2 (2) Å^3	0.26 × 0.22 × 0.20 mm
Z = 4

Data collection

Bruker APEX CCD area-detector diffractometer	2928 independent reflections
Radiation source: fine-focus sealed tube	2536 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.019
ϕ and ω scans	θmax = 28.4°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Sheldrick, 2000)	h = −24→25
Tmin = 0.75, Tmax = 0.82	k = −15→15
27106 measured reflections	l = −16→16

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)] = 0.037	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.104	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0492P)^2 + 2.1952P] where P = (Fo^2 + 2Fc^2)/3
2928 reflections	(Δ/σ)max < 0.001
178 parameters	Δρmax = 0.38 e Å^−3
0 restraints	Δρmin = −0.32 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	Occ. (<1)
Cu1	0.5000	0.31494 (3)	0.2500	0.04408 (13)
O1	0.51571 (18)	0.1520 (3)	0.3083 (3)	0.0467 (7)	0.50
O2	0.47650 (18)	0.1264 (3)	0.1065 (3)	0.0517 (7)	0.50
C1	0.4960 (2)	0.0874 (4)	0.2116 (3)	0.0406 (9)	0.50
O3	0.49011 (9)	0.42154 (18)	0.10765 (18)	0.0766 (6)
H1	0.5218	0.4412	0.0837	0.115*	0.50
O4	0.39680 (14)	0.5024 (3)	−0.0713 (3)	0.1504 (15)
N1	0.37963 (10)	0.34319 (16)	0.15664 (16)	0.0460 (4)
C2	0.5000	−0.0419 (3)	0.2500	0.0568 (8)
C3	0.50955 (16)	−0.1029 (3)	0.3531 (2)	0.0671 (7)
H3	0.5165	−0.0628	0.4239	0.080*
C4	0.50904 (19)	−0.2216 (3)	0.3528 (3)	0.0774 (8)
H4	0.5149	−0.2620	0.4228	0.093*
C5	0.5000	−0.2814 (3)	0.2500	0.0767 (11)
H5	0.5000	−0.3625	0.2500	0.092*
C6	0.41763 (13)	0.4477 (2)	0.0220 (2)	0.0563 (5)
C7	0.35528 (12)	0.40982 (19)	0.05672 (19)	0.0492 (5)
C8	0.27586 (13)	0.4476 (2)	−0.0157 (2)	0.0631 (6)
H8	0.2609	0.4935	−0.0865	0.076*
C9	0.22163 (14)	0.4154 (3)	0.0204 (3)	0.0690 (7)
H9	0.1688	0.4392	−0.0260	0.083*
C10	0.24486 (14)	0.3469 (2)	0.1267 (3)	0.0632 (6)
C11	0.19152 (17)	0.3123 (3)	0.1708 (4)	0.0827 (9)
H11	0.1385	0.3361	0.1280	0.099*
C12	0.21650 (19)	0.2459 (4)	0.2729 (4)	0.0950 (11)
H12	0.1807	0.2246	0.3007	0.114*
C13	0.2958 (2)	0.2080 (3)	0.3386 (3)	0.0862 (9)
H13	0.3122	0.1617	0.4095	0.103*
C14	0.34976 (15)	0.2385 (3)	0.2997 (2)	0.0657 (6)
H14	0.4022	0.2122	0.3431	0.079*
C15	0.32525 (13)	0.30941 (19)	0.1942 (2)	0.0522 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.03721 (19)	0.03809 (19)	0.0498 (2)	0.000	0.01525 (15)	0.000
O1	0.0443 (16)	0.0374 (16)	0.0491 (16)	−0.0029 (13)	0.0152 (13)	−0.0017 (14)
O2	0.0571 (17)	0.0465 (17)	0.0476 (16)	−0.0006 (13)	0.0221 (14)	0.0053 (13)
C1	0.0313 (17)	0.039 (2)	0.047 (2)	0.0006 (17)	0.015 (2)	−0.0005 (15)
O3	0.0441 (8)	0.0868 (13)	0.0932 (13)	0.0102 (8)	0.0286 (8)	0.0495 (11)
O4	0.0687 (14)	0.217 (4)	0.144 (2)	0.0178 (17)	0.0337 (15)	0.124 (2)
N1	0.0362 (8)	0.0478 (9)	0.0496 (9)	−0.0066 (7)	0.0172 (7)	−0.0082 (7)
C2	0.0363 (13)	0.0389 (15)	0.094 (2)	0.000	0.0301 (15)	0.000
C3	0.0658 (15)	0.0756 (17)	0.0649 (14)	−0.0121 (13)	0.0356 (12)	−0.0229 (13)
C4	0.087 (2)	0.0765 (18)	0.0623 (15)	−0.0115 (15)	0.0309 (14)	0.0163 (14)
C5	0.080 (3)	0.0383 (16)	0.092 (3)	0.000	0.026 (2)	0.000
C6	0.0461 (11)	0.0635 (14)	0.0533 (11)	−0.0014 (10)	0.0192 (9)	0.0046 (10)
C7	0.0401 (10)	0.0490 (11)	0.0510 (11)	−0.0015 (8)	0.0158 (8)	−0.0064 (9)
C8	0.0441 (11)	0.0684 (15)	0.0636 (13)	0.0069 (10)	0.0155 (10)	−0.0013 (12)
C9	0.0395 (11)	0.0742 (17)	0.0812 (17)	0.0045 (11)	0.0194 (11)	−0.0122 (14)
C10	0.0425 (11)	0.0688 (15)	0.0784 (16)	−0.0107 (10)	0.0291 (11)	−0.0234 (13)
C11	0.0506 (14)	0.101 (2)	0.105 (2)	−0.0152 (14)	0.0443 (16)	−0.0185 (19)
C12	0.0675 (18)	0.126 (3)	0.114 (3)	−0.0322 (19)	0.0611 (19)	−0.022 (2)
C13	0.0775 (19)	0.106 (3)	0.088 (2)	−0.0260 (17)	0.0494 (17)	0.0001 (17)
C14	0.0536 (13)	0.0770 (17)	0.0695 (14)	−0.0168 (12)	0.0320 (12)	−0.0058 (13)
C15	0.0416 (10)	0.0560 (13)	0.0595 (12)	−0.0126 (9)	0.0247 (9)	−0.0154 (10)

Geometric parameters (Å, º)

Cu1—O1^i	1.970 (3)	C3—C4	1.361 (4)
Cu1—O1	1.970 (3)	C3—H3	0.9300
Cu1—N1	2.0424 (16)	C4—C5	1.364 (4)
Cu1—N1^i	2.0424 (16)	C4—H4	0.9300
Cu1—O3^i	2.0553 (16)	C5—C4^i	1.364 (4)
Cu1—O3	2.0553 (16)	C5—H5	0.9300
O1—C1^i	0.777 (4)	C6—C7	1.508 (3)
O1—O2^i	1.018 (4)	C7—C8	1.407 (3)
O1—O1^i	1.249 (7)	C8—C9	1.358 (4)
O1—C1	1.285 (4)	C8—H8	0.9300
O2—O1^i	1.018 (4)	C9—C10	1.392 (4)
O2—C1	1.233 (5)	C9—H9	0.9300
C1—O1^i	0.777 (4)	C10—C15	1.416 (3)
C1—C1^i	0.872 (8)	C10—C11	1.419 (4)
C1—C2	1.545 (5)	C11—C12	1.336 (5)
O3—C6	1.306 (3)	C11—H11	0.9300
O3—H1	0.8200	C12—C13	1.400 (5)
O4—C6	1.187 (3)	C12—H12	0.9300
N1—C7	1.318 (3)	C13—C14	1.371 (4)
N1—C15	1.378 (3)	C13—H13	0.9300
C2—C3^i	1.372 (3)	C14—C15	1.398 (4)
C2—C3	1.372 (3)	C14—H14	0.9300
C2—C1^i	1.545 (5)
O1^i—Cu1—O1	36.95 (19)	C3—C2—C1^i	104.3 (2)
O1^i—Cu1—N1	90.82 (10)	C4—C3—C2	120.7 (2)
O1—Cu1—N1	106.65 (10)	C4—C3—H3	119.6
O1^i—Cu1—N1^i	106.65 (10)	C2—C3—H3	119.6
O1—Cu1—N1^i	90.82 (10)	C3—C4—C5	120.2 (3)
N1—Cu1—N1^i	161.74 (10)	C3—C4—H4	119.9
O1^i—Cu1—O3^i	143.58 (12)	C5—C4—H4	119.9
O1—Cu1—O3^i	108.87 (12)	C4^i—C5—C4	119.6 (4)
N1—Cu1—O3^i	89.83 (7)	C4^i—C5—H5	120.2
N1^i—Cu1—O3^i	79.30 (7)	C4—C5—H5	120.2
O1^i—Cu1—O3	108.87 (12)	O4—C6—O3	128.6 (2)
O1—Cu1—O3	143.58 (12)	O4—C6—C7	118.4 (2)
N1—Cu1—O3	79.30 (7)	O3—C6—C7	112.78 (19)
N1^i—Cu1—O3	89.83 (7)	N1—C7—C8	123.5 (2)
O3^i—Cu1—O3	107.02 (13)	N1—C7—C6	116.81 (18)
C1^i—O1—O2^i	85.6 (5)	C8—C7—C6	119.6 (2)
O2^i—O1—O1^i	156.1 (4)	C9—C8—C7	118.3 (2)
O2^i—O1—C1	127.1 (3)	C9—C8—H8	120.9
C1^i—O1—Cu1	145.0 (5)	C7—C8—H8	120.9
O2^i—O1—Cu1	124.3 (3)	C8—C9—C10	120.3 (2)
O1^i—O1—Cu1	71.52 (10)	C8—C9—H9	119.9
C1—O1—Cu1	106.8 (3)	C10—C9—H9	119.9
O1^i—C1—C1^i	102.2 (5)	C9—C10—C15	118.9 (2)
O1^i—C1—O2	55.5 (4)	C9—C10—C11	123.0 (3)
C1^i—C1—O2	157.5 (4)	C15—C10—C11	118.1 (3)
O1^i—C1—O1	69.6 (5)	C12—C11—C10	120.8 (3)
O2—C1—O1	123.6 (4)	C12—C11—H11	119.6
O1^i—C1—C2	166.6 (5)	C10—C11—H11	119.6
C1^i—C1—C2	73.61 (15)	C11—C12—C13	120.8 (3)
O2—C1—C2	127.5 (4)	C11—C12—H12	119.6
O1—C1—C2	109.0 (3)	C13—C12—H12	119.6
C6—O3—Cu1	116.24 (14)	C14—C13—C12	120.7 (3)
C6—O3—H1	109.5	C14—C13—H13	119.7
Cu1—O3—H1	132.9	C12—C13—H13	119.7
C7—N1—C15	118.85 (18)	C13—C14—C15	119.5 (3)
C7—N1—Cu1	114.11 (14)	C13—C14—H14	120.3
C15—N1—Cu1	126.73 (15)	C15—C14—H14	120.3
C3^i—C2—C3	118.6 (3)	N1—C15—C14	119.8 (2)
C3^i—C2—C1	104.3 (2)	N1—C15—C10	120.2 (2)
C3—C2—C1	137.1 (2)	C14—C15—C10	120.0 (2)
C3^i—C2—C1^i	137.1 (2)
O1^i—Cu1—O1—C1^i	−15.7 (7)	O3^i—Cu1—N1—C15	−65.38 (18)
N1—Cu1—O1—C1^i	52.4 (9)	O3—Cu1—N1—C15	−172.74 (19)
N1^i—Cu1—O1—C1^i	−132.9 (8)	O1^i—C1—C2—C3^i	108 (2)
O3^i—Cu1—O1—C1^i	148.1 (8)	C1^i—C1—C2—C3^i	−179.0 (5)
O3—Cu1—O1—C1^i	−42.1 (9)	O2—C1—C2—C3^i	9.9 (5)
O1^i—Cu1—O1—O2^i	−159.9 (6)	O1—C1—C2—C3^i	−170.9 (3)
N1—Cu1—O1—O2^i	−91.8 (4)	O1^i—C1—C2—C3	−72 (2)
N1^i—Cu1—O1—O2^i	82.8 (4)	C1^i—C1—C2—C3	1.4 (7)
O3^i—Cu1—O1—O2^i	3.9 (4)	O2—C1—C2—C3	−169.7 (3)
O3—Cu1—O1—O2^i	173.7 (3)	O1—C1—C2—C3	9.5 (4)
N1—Cu1—O1—O1^i	68.1 (3)	O1^i—C1—C2—C1^i	−73 (2)
N1^i—Cu1—O1—O1^i	−117.2 (3)	O2—C1—C2—C1^i	−171.1 (9)
O3^i—Cu1—O1—O1^i	163.8 (3)	O1—C1—C2—C1^i	8.2 (3)
O3—Cu1—O1—O1^i	−26.4 (4)	C3^i—C2—C3—C4	−0.4 (2)
O1^i—Cu1—O1—C1	5.6 (2)	C1—C2—C3—C4	179.1 (3)
N1—Cu1—O1—C1	73.7 (3)	C1^i—C2—C3—C4	179.9 (3)
N1^i—Cu1—O1—C1	−111.6 (2)	C2—C3—C4—C5	0.9 (4)
O3^i—Cu1—O1—C1	169.4 (2)	C3—C4—C5—C4^i	−0.4 (2)
O3—Cu1—O1—C1	−20.8 (3)	Cu1—O3—C6—O4	−176.0 (3)
O1^i—O2—C1—C1^i	6.7 (16)	Cu1—O3—C6—C7	9.5 (3)
O1^i—O2—C1—O1	−15.3 (5)	C15—N1—C7—C8	−0.9 (3)
O1^i—O2—C1—C2	163.8 (7)	Cu1—N1—C7—C8	−175.00 (18)
C1^i—O1—C1—O1^i	152.6 (11)	C15—N1—C7—C6	177.99 (18)
O2^i—O1—C1—O1^i	155.8 (7)	Cu1—N1—C7—C6	3.9 (2)
Cu1—O1—C1—O1^i	−9.2 (4)	O4—C6—C7—N1	175.9 (3)
O2^i—O1—C1—C1^i	3.3 (8)	O3—C6—C7—N1	−9.0 (3)
O1^i—O1—C1—C1^i	−152.6 (11)	O4—C6—C7—C8	−5.2 (4)
Cu1—O1—C1—C1^i	−161.7 (7)	O3—C6—C7—C8	170.0 (2)
C1^i—O1—C1—O2	166.0 (10)	N1—C7—C8—C9	1.2 (4)
O2^i—O1—C1—O2	169.3 (3)	C6—C7—C8—C9	−177.7 (2)
O1^i—O1—C1—O2	13.4 (4)	C7—C8—C9—C10	0.1 (4)
Cu1—O1—C1—O2	4.2 (5)	C8—C9—C10—C15	−1.5 (4)
C1^i—O1—C1—C2	−13.3 (5)	C8—C9—C10—C11	178.7 (3)
O2^i—O1—C1—C2	−10.0 (5)	C9—C10—C11—C12	179.6 (3)
O1^i—O1—C1—C2	−165.9 (6)	C15—C10—C11—C12	−0.2 (4)
Cu1—O1—C1—C2	−175.0 (2)	C10—C11—C12—C13	−0.5 (6)
O1^i—Cu1—O3—C6	81.1 (2)	C11—C12—C13—C14	0.1 (6)
O1—Cu1—O3—C6	97.5 (2)	C12—C13—C14—C15	0.9 (5)
N1—Cu1—O3—C6	−6.11 (19)	C7—N1—C15—C14	179.8 (2)
N1^i—Cu1—O3—C6	−171.4 (2)	Cu1—N1—C15—C14	−6.9 (3)
O3^i—Cu1—O3—C6	−92.6 (2)	C7—N1—C15—C10	−0.6 (3)
O1^i—Cu1—N1—C7	−108.25 (18)	Cu1—N1—C15—C10	172.68 (16)
O1—Cu1—N1—C7	−142.16 (17)	C13—C14—C15—N1	178.1 (2)
N1^i—Cu1—N1—C7	55.17 (14)	C13—C14—C15—C10	−1.5 (4)
O3^i—Cu1—N1—C7	108.16 (16)	C9—C10—C15—N1	1.8 (3)
O3—Cu1—N1—C7	0.80 (15)	C11—C10—C15—N1	−178.4 (2)
O1^i—Cu1—N1—C15	78.21 (19)	C9—C10—C15—C14	−178.6 (2)
O1—Cu1—N1—C15	44.3 (2)	C11—C10—C15—C14	1.2 (4)
N1^i—Cu1—N1—C15	−118.37 (17)

Symmetry code: (i) −x+1, y, −z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H1···O4^ii	0.82	1.76	2.560 (3)	165

Symmetry code: (ii) −x+1, −y+1, −z.