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In the title centrosymmetric mononuclear nickel(II) compound, [Ni(C19H15N5)2(H2O)2](ClO4)2·4H2O, the central NiII atom is coordinated by four N atoms from two 4-(4-methyl­phenyl)-3,5-bis(2-pyridyl)-4H-1,2,4-triazole ligands, and two O atoms from two water mol­ecules. The coordination geometry is slightly distorted octahedral. In the crystal structure, the mol­ecules are linked together by intermolecular O—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804028557/ci6467sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804028557/ci6467Isup2.hkl
Contains datablock I

CCDC reference: 258660

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.010 Å
  • H-atom completeness 91%
  • Disorder in solvent or counterion
  • R factor = 0.065
  • wR factor = 0.171
  • Data-to-parameter ratio = 12.5

checkCIF/PLATON results

No syntax errors found



Alert level C CHEMW01_ALERT_1_C The difference between the given and expected weight for compound is greater 1 mass unit. Check that all hydrogen atoms have been taken into account. PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 41 Perc. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT221_ALERT_4_C Large Solvent/Anion O Ueq(max)/Ueq(min) ... 3.94 Ratio PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors for Cl1 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 27.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10 PLAT432_ALERT_2_C Short Inter X...Y Contact C1 .. O4B .. 2.92 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4 PLAT731_ALERT_1_C Bond Calc 0.86(6), Rep 0.86(2) ...... 3.00 su-Rat O3W -H3WA 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.86(6), Rep 0.86(2) ...... 3.00 su-Rat O3W -H4# 1.555 1.555
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C38 H42 Cl2 N10 Ni1 O14 Atom count from the _atom_site data: C38 H38 Cl2 N10 Ni1 O14 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C38 H42 Cl2 N10 Ni O14 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 76.00 76.00 0.00 H 84.00 76.00 8.00 Cl 4.00 4.00 0.00 N 20.00 20.00 0.00 Ni 2.00 2.00 0.00 O 28.00 28.00 0.00
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 8 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 2 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SMART; data reduction: SAINT (Siemens, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

trans-Diaquabis[4-(4-methylphenyl)-3,5-bis(2-pyridyl)-4H-1,2,4- triazole]nickel(II) diperchlorate tetrahydrate top
Crystal data top
[Ni(C19H15N5)2(H2O)2](ClO4)2·4H2OF(000) = 1028
Mr = 988.39Dx = 1.441 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 12113 reflections
a = 9.139 (3) Åθ = 4.2–28.3°
b = 15.480 (6) ŵ = 0.62 mm1
c = 16.240 (6) ÅT = 293 K
β = 95.168 (7)°Block, blue
V = 2288.2 (14) Å30.20 × 0.15 × 0.09 mm
Z = 2
Data collection top
Bruker SMART CCD area-detector
diffractometer
4035 independent reflections
Radiation source: fine-focus sealed tube1637 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.073
φ and ω scansθmax = 25.0°, θmin = 2.5°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 107
Tmin = 0.887, Tmax = 0.947k = 1818
11832 measured reflectionsl = 1918
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.065Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.171H atoms treated by a mixture of independent and constrained refinement
S = 0.84 w = 1/[σ2(Fo2) + (0.079P)2]
where P = (Fo2 + 2Fc2)/3
4035 reflections(Δ/σ)max = 0.014
322 parametersΔρmax = 0.45 e Å3
132 restraintsΔρmin = 0.34 e Å3
Special details top

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 (Å2) top
xyzUiso*/UeqOcc. (<1)
Ni10.50000.50000.50000.0543 (4)
N10.5200 (5)0.5606 (3)0.2565 (3)0.0516 (12)
N20.5601 (5)0.5121 (3)0.3820 (3)0.0567 (13)
N30.6868 (5)0.4993 (3)0.3444 (3)0.0578 (13)
N40.3086 (5)0.5501 (3)0.4364 (3)0.0550 (13)
N50.8649 (6)0.4648 (4)0.2176 (4)0.092 (2)
O1W0.4285 (6)0.3757 (3)0.4747 (3)0.0774 (16)
H1WA0.371 (8)0.368 (5)0.438 (4)0.080*
H1WB0.416 (7)0.347 (4)0.515 (4)0.080*
O2W0.7656 (10)0.8529 (5)0.1554 (5)0.166 (3)
H2WA0.757 (8)0.8004 (16)0.161 (5)0.080*
O3W1.0669 (9)0.8312 (7)0.1631 (7)0.214 (4)
H3WA0.997 (7)0.866 (4)0.146 (4)0.080*
C10.4620 (6)0.5478 (4)0.3301 (3)0.0499 (15)
C20.6606 (7)0.5290 (4)0.2699 (4)0.0552 (16)
C30.3157 (6)0.5683 (4)0.3560 (4)0.0537 (16)
C40.1991 (7)0.6010 (4)0.3072 (4)0.0661 (18)
H40.20710.61250.25160.079*
C50.0694 (7)0.6167 (4)0.3420 (4)0.075 (2)
H50.01070.64060.31060.090*
C60.0607 (7)0.5966 (4)0.4235 (5)0.074 (2)
H60.02660.60470.44780.089*
C70.1819 (7)0.5644 (4)0.4685 (4)0.0669 (18)
H70.17570.55200.52410.080*
C80.7730 (7)0.5311 (5)0.2095 (4)0.0652 (19)
C90.7831 (7)0.5965 (5)0.1545 (4)0.084 (2)
H90.71540.64150.15120.101*
C100.8962 (9)0.5946 (6)0.1036 (4)0.103 (3)
H100.90790.63850.06570.124*
C110.9897 (10)0.5265 (7)0.1110 (5)0.108 (3)
H111.06550.52290.07650.129*
C120.9750 (9)0.4641 (6)0.1670 (6)0.108 (3)
H121.04250.41900.17130.130*
C130.4516 (6)0.5951 (4)0.1806 (3)0.0498 (15)
C140.4280 (7)0.6819 (4)0.1720 (4)0.0659 (18)
H140.45270.71910.21600.079*
C150.3677 (7)0.7135 (4)0.0979 (5)0.0756 (19)
H150.35040.77250.09240.091*
C160.3317 (7)0.6601 (5)0.0311 (4)0.0657 (18)
C170.3563 (6)0.5731 (5)0.0415 (4)0.0632 (18)
H170.33200.53570.00240.076*
C180.4166 (6)0.5403 (4)0.1164 (4)0.0549 (16)
H180.43290.48120.12270.066*
C190.2682 (8)0.6959 (5)0.0509 (4)0.104 (3)
H19A0.25060.64950.08980.156*
H19B0.33610.73620.07130.156*
H19C0.17720.72480.04380.156*
Cl10.2960 (2)0.28184 (14)0.12820 (13)0.1028 (7)
O1A0.4237 (11)0.2330 (8)0.1111 (7)0.079 (4)*0.360 (4)
O2A0.331 (2)0.3619 (9)0.1691 (12)0.221 (14)*0.360 (4)
O3A0.2304 (16)0.2277 (10)0.1899 (8)0.128 (6)*0.360 (4)
O4A0.1854 (16)0.2902 (13)0.0610 (9)0.192 (9)*0.360 (4)
O1B0.1408 (9)0.2882 (10)0.1342 (11)0.181 (8)*0.418 (9)
O2B0.3766 (12)0.3321 (7)0.1935 (6)0.080 (4)*0.418 (9)
O3B0.3287 (14)0.3230 (8)0.0514 (5)0.114 (5)*0.418 (9)
O4B0.3434 (14)0.1944 (5)0.1313 (8)0.107 (5)*0.418 (9)
O1C0.2480 (19)0.3542 (9)0.0785 (10)0.066 (7)*0.222 (9)
O2C0.264 (3)0.2031 (10)0.0816 (13)0.173 (14)*0.222 (9)
O3C0.4488 (12)0.288 (2)0.1557 (18)0.26 (2)*0.222 (9)
O4C0.207 (2)0.2768 (15)0.1977 (10)0.117 (11)*0.222 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0517 (7)0.0598 (7)0.0533 (7)0.0071 (6)0.0152 (5)0.0076 (6)
N10.054 (3)0.057 (3)0.045 (3)0.004 (3)0.011 (2)0.002 (2)
N20.059 (3)0.062 (4)0.051 (3)0.010 (3)0.014 (3)0.007 (3)
N30.047 (3)0.072 (3)0.057 (3)0.007 (3)0.019 (2)0.002 (3)
N40.059 (3)0.055 (3)0.053 (3)0.006 (3)0.017 (3)0.005 (3)
N50.061 (4)0.137 (6)0.083 (4)0.012 (4)0.030 (3)0.019 (4)
O1W0.096 (4)0.065 (3)0.071 (4)0.003 (3)0.007 (3)0.003 (3)
O2W0.191 (7)0.168 (7)0.131 (5)0.006 (7)0.025 (5)0.045 (6)
O3W0.150 (8)0.236 (12)0.266 (11)0.027 (6)0.072 (8)0.070 (9)
C10.054 (4)0.054 (4)0.042 (4)0.004 (3)0.009 (3)0.005 (3)
C20.054 (4)0.066 (4)0.046 (4)0.003 (3)0.010 (3)0.002 (3)
C30.047 (4)0.048 (4)0.068 (4)0.002 (3)0.012 (3)0.005 (3)
C40.054 (4)0.087 (5)0.057 (4)0.008 (4)0.004 (4)0.007 (4)
C50.056 (5)0.090 (6)0.078 (5)0.015 (4)0.004 (4)0.003 (4)
C60.051 (5)0.083 (5)0.091 (6)0.007 (4)0.018 (4)0.004 (4)
C70.054 (4)0.081 (5)0.070 (4)0.008 (4)0.026 (4)0.012 (4)
C80.052 (4)0.099 (6)0.046 (4)0.000 (4)0.013 (3)0.010 (4)
C90.061 (5)0.137 (7)0.056 (4)0.012 (4)0.011 (4)0.023 (5)
C100.095 (6)0.149 (7)0.065 (5)0.022 (5)0.012 (4)0.021 (5)
C110.086 (5)0.168 (8)0.073 (5)0.014 (6)0.022 (4)0.025 (5)
C120.084 (5)0.139 (7)0.102 (6)0.017 (5)0.005 (5)0.026 (5)
C130.045 (4)0.060 (5)0.046 (4)0.006 (3)0.011 (3)0.003 (3)
C140.087 (5)0.057 (5)0.054 (4)0.011 (4)0.003 (4)0.010 (3)
C150.083 (5)0.049 (4)0.092 (6)0.008 (4)0.009 (4)0.009 (4)
C160.056 (4)0.075 (5)0.067 (5)0.004 (4)0.007 (3)0.014 (4)
C170.059 (4)0.078 (5)0.054 (4)0.000 (4)0.010 (3)0.009 (4)
C180.055 (4)0.050 (4)0.060 (4)0.004 (3)0.010 (3)0.003 (3)
C190.110 (6)0.127 (7)0.071 (5)0.008 (5)0.017 (4)0.029 (5)
Cl10.1089 (17)0.0890 (16)0.1140 (17)0.0216 (13)0.0297 (14)0.0010 (13)
Geometric parameters (Å, º) top
Ni1—N2i2.048 (4)C9—H90.93
Ni1—N22.048 (4)C10—C111.356 (11)
Ni1—O1W2.062 (5)C10—H100.93
Ni1—O1Wi2.062 (5)C11—C121.343 (11)
Ni1—N42.098 (5)C11—H110.93
Ni1—N4i2.098 (5)C12—H120.93
N1—C11.365 (6)C13—C181.360 (7)
N1—C21.374 (7)C13—C141.367 (8)
N1—C131.434 (7)C14—C151.368 (8)
N2—C11.298 (7)C14—H140.93
N2—N31.371 (5)C15—C161.379 (8)
N3—C21.297 (7)C15—H150.93
N4—C71.330 (6)C16—C171.373 (8)
N4—C31.343 (7)C16—C191.509 (8)
N5—C81.325 (8)C17—C181.386 (8)
N5—C121.355 (9)C17—H170.93
O1W—H1WA0.77 (6)C18—H180.93
O1W—H1WB0.80 (6)C19—H19A0.96
O2W—H2WA0.82 (2)C19—H19B0.96
O3W—H3WA0.86 (2)C19—H19C0.96
C1—C31.472 (7)Cl1—O4B1.420 (7)
C2—C81.483 (8)Cl1—O4A1.425 (8)
C3—C41.367 (7)Cl1—O1C1.426 (8)
C4—C51.379 (8)Cl1—O2A1.428 (8)
C4—H40.93Cl1—O3C1.430 (9)
C5—C61.369 (8)Cl1—O1B1.434 (8)
C5—H50.93Cl1—O1A1.438 (7)
C6—C71.365 (8)Cl1—O2C1.450 (9)
C6—H60.93Cl1—O4C1.453 (8)
C7—H70.93Cl1—O3B1.456 (7)
C8—C91.359 (8)Cl1—O2B1.460 (7)
C9—C101.380 (9)Cl1—O3A1.475 (8)
N2i—Ni1—N2180.000 (1)C8—C9—H9120.8
N2i—Ni1—O1W89.69 (19)C10—C9—H9120.8
N2—Ni1—O1W90.31 (19)C11—C10—C9117.7 (8)
N2i—Ni1—O1Wi90.31 (19)C11—C10—H10121.2
N2—Ni1—O1Wi89.69 (19)C9—C10—H10121.2
O1W—Ni1—O1Wi180.000 (1)C12—C11—C10121.2 (8)
N2i—Ni1—N4102.24 (19)C12—C11—H11119.4
N2—Ni1—N477.76 (19)C10—C11—H11119.4
O1W—Ni1—N490.65 (19)C11—C12—N5122.0 (8)
O1Wi—Ni1—N489.35 (19)C11—C12—H12119.0
N2i—Ni1—N4i77.76 (19)N5—C12—H12119.0
N2—Ni1—N4i102.24 (19)C18—C13—C14120.8 (6)
O1W—Ni1—N4i89.35 (19)C18—C13—N1118.8 (6)
O1Wi—Ni1—N4i90.65 (19)C14—C13—N1120.4 (6)
N4—Ni1—N4i180.000 (1)C13—C14—C15119.2 (6)
C1—N1—C2104.0 (5)C13—C14—H14120.4
C1—N1—C13129.3 (5)C15—C14—H14120.4
C2—N1—C13126.7 (4)C14—C15—C16121.8 (6)
C1—N2—N3109.5 (5)C14—C15—H15119.1
C1—N2—Ni1114.8 (4)C16—C15—H15119.1
N3—N2—Ni1135.4 (4)C17—C16—C15117.8 (6)
C2—N3—N2105.9 (5)C17—C16—C19120.9 (7)
C7—N4—C3117.7 (5)C15—C16—C19121.3 (7)
C7—N4—Ni1125.9 (4)C16—C17—C18121.1 (6)
C3—N4—Ni1116.4 (4)C16—C17—H17119.5
C8—N5—C12116.4 (7)C18—C17—H17119.5
Ni1—O1W—H1WA118 (5)C13—C18—C17119.4 (6)
Ni1—O1W—H1WB115 (5)C13—C18—H18120.3
H1WA—O1W—H1WB114 (8)C17—C18—H18120.3
N2—C1—N1109.3 (5)C16—C19—H19A109.5
N2—C1—C3119.9 (5)C16—C19—H19B109.5
N1—C1—C3130.8 (6)H19A—C19—H19B109.5
N3—C2—N1111.4 (5)C16—C19—H19C109.5
N3—C2—C8123.0 (6)H19A—C19—H19C109.5
N1—C2—C8125.5 (6)H19B—C19—H19C109.5
N4—C3—C4122.5 (5)O4A—Cl1—O2A112.9 (9)
N4—C3—C1111.0 (5)O1C—Cl1—O3C111.5 (10)
C4—C3—C1126.5 (6)O4B—Cl1—O1B111.3 (7)
C3—C4—C5118.8 (6)O4A—Cl1—O1A115.6 (8)
C3—C4—H4120.6O2A—Cl1—O1A113.4 (8)
C5—C4—H4120.6O1C—Cl1—O2C109.1 (9)
C6—C5—C4118.8 (6)O3C—Cl1—O2C111.3 (10)
C6—C5—H5120.6O1C—Cl1—O4C108.4 (9)
C4—C5—H5120.6O3C—Cl1—O4C111.2 (10)
C7—C6—C5119.0 (6)O2C—Cl1—O4C105.0 (9)
C7—C6—H6120.5O4B—Cl1—O3B111.2 (7)
C5—C6—H6120.5O1B—Cl1—O3B108.0 (7)
N4—C7—C6123.0 (6)O4B—Cl1—O2B110.5 (6)
N4—C7—H7118.5O1B—Cl1—O2B110.6 (7)
C6—C7—H7118.5O3B—Cl1—O2B105.1 (6)
N5—C8—C9124.2 (6)O4A—Cl1—O3A105.5 (8)
N5—C8—C2112.8 (6)O2A—Cl1—O3A105.3 (8)
C9—C8—C2122.9 (7)O1A—Cl1—O3A102.7 (7)
C8—C9—C10118.4 (7)
O1W—Ni1—N2—C194.9 (4)N1—C1—C3—N4175.6 (5)
O1Wi—Ni1—N2—C185.1 (4)N2—C1—C3—C4175.8 (6)
N4—Ni1—N2—C14.3 (4)N1—C1—C3—C44.9 (10)
N4i—Ni1—N2—C1175.7 (4)N4—C3—C4—C50.7 (9)
O1W—Ni1—N2—N393.1 (5)C1—C3—C4—C5179.8 (6)
O1Wi—Ni1—N2—N386.9 (5)C3—C4—C5—C61.9 (10)
N4—Ni1—N2—N3176.3 (6)C4—C5—C6—C72.2 (10)
N4i—Ni1—N2—N33.7 (6)C3—N4—C7—C60.0 (9)
C1—N2—N3—C20.5 (6)Ni1—N4—C7—C6179.4 (5)
Ni1—N2—N3—C2171.8 (4)C5—C6—C7—N41.3 (10)
N2i—Ni1—N4—C72.9 (5)C12—N5—C8—C90.1 (10)
N2—Ni1—N4—C7177.1 (5)C12—N5—C8—C2177.2 (6)
O1W—Ni1—N4—C786.9 (5)N3—C2—C8—N534.1 (9)
O1Wi—Ni1—N4—C793.1 (5)N1—C2—C8—N5148.9 (6)
N2i—Ni1—N4—C3177.6 (4)N3—C2—C8—C9143.2 (7)
N2—Ni1—N4—C32.4 (4)N1—C2—C8—C933.9 (9)
O1W—Ni1—N4—C392.5 (4)N5—C8—C9—C100.2 (10)
O1Wi—Ni1—N4—C387.5 (4)C2—C8—C9—C10176.8 (6)
N3—N2—C1—N10.4 (6)C8—C9—C10—C110.9 (11)
Ni1—N2—C1—N1173.6 (3)C9—C10—C11—C121.5 (13)
N3—N2—C1—C3179.8 (5)C10—C11—C12—N51.5 (13)
Ni1—N2—C1—C35.8 (7)C8—N5—C12—C110.7 (11)
C2—N1—C1—N20.2 (6)C1—N1—C13—C18106.5 (6)
C13—N1—C1—N2177.5 (5)C2—N1—C13—C1870.3 (7)
C2—N1—C1—C3179.5 (6)C1—N1—C13—C1476.3 (7)
C13—N1—C1—C33.1 (10)C2—N1—C13—C14106.9 (7)
N2—N3—C2—N10.4 (6)C18—C13—C14—C150.3 (9)
N2—N3—C2—C8177.1 (5)N1—C13—C14—C15177.6 (5)
C1—N1—C2—N30.1 (6)C13—C14—C15—C160.9 (10)
C13—N1—C2—N3177.3 (5)C14—C15—C16—C171.1 (10)
C1—N1—C2—C8177.2 (6)C14—C15—C16—C19178.7 (6)
C13—N1—C2—C85.3 (9)C15—C16—C17—C180.7 (9)
C7—N4—C3—C40.3 (9)C19—C16—C17—C18179.1 (5)
Ni1—N4—C3—C4179.8 (5)C14—C13—C18—C170.0 (8)
C7—N4—C3—C1179.2 (5)N1—C13—C18—C17177.2 (5)
Ni1—N4—C3—C10.2 (6)C16—C17—C18—C130.2 (8)
N2—C1—C3—N43.7 (7)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O2Wii0.77 (6)1.89 (6)2.657 (9)178 (8)
O1W—H1WB···O1Aiii0.80 (6)1.99 (6)2.785 (12)169 (7)
O1W—H1WB···O4Biii0.80 (6)2.16 (6)2.933 (13)162 (7)
O1W—H1WB···O2Ciii0.80 (6)2.00 (6)2.69 (2)144 (6)
O3W—H3WA···O2W0.86 (2)2.15 (7)2.766 (12)129 (7)
Symmetry codes: (ii) x+1, y1/2, z+1/2; (iii) x, y+1/2, z+1/2.
 

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