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The title complex, [Ni(C2H8N2)3](C10H6O6S2)·H2O or [Ni(en)3](2,6-nds)·H2O (en = ethyl­enedi­amine and nds = naphthalene-2,6-di­sulfonate), contains one [Ni(en)3]2+ cation, one water mol­ecule, and two separate halves of centrosymmetric 2,6-nds2− dianions in the asymmetric unit. The anions lie on inversion centres. A three-dimensional open framework is assembled by means of hydrogen-bonding interactions between the anions and the cations, in which there is a channel parallel to the c axis, with one of the 2,6-nds dianions occupying the channel.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804018471/su6128sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804018471/su6128Isup2.hkl
Contains datablock I

CCDC reference: 251574

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • R factor = 0.056
  • wR factor = 0.159
  • Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ni1 - N1 .. 5.55 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ni1 - N6 .. 5.72 su PLAT420_ALERT_2_C D-H Without Acceptor N2 - H2N2 ... ? PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 14
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Bis[tris(ethylenediamine-κ2N,N')nickel(II) bis{naphthalene-2,6-disulfonate) dihydrate top
Crystal data top
[Ni(C2H8N2)3](C10H6O6S2)·H2OF(000) = 1144
Mr = 543.30Dx = 1.541 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 18755 reflections
a = 7.5989 (17) Åθ = 3.0–27.4°
b = 13.185 (4) ŵ = 1.06 mm1
c = 23.380 (5) ÅT = 293 K
β = 91.527 (12)°Prism, red
V = 2341.7 (10) Å30.37 × 0.26 × 0.22 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
5320 independent reflections
Radiation source: fine-focus sealed tube4195 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.066
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.0°
ω scansh = 98
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1717
Tmin = 0.696, Tmax = 0.801l = 3030
19154 measured reflections
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)] = 0.056Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.159H atoms treated by a mixture of independent and constrained refinement
S = 1.06 w = 1/[σ2(Fo2) + (0.0908P)2 + 1.0885P]
where P = (Fo2 + 2Fc2)/3
5320 reflections(Δ/σ)max = 0.001
331 parametersΔρmax = 0.83 e Å3
21 restraintsΔρmin = 0.54 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*/Ueq
Ni10.05065 (5)0.49184 (3)0.68413 (2)0.0323 (1)
S10.4931 (1)0.29867 (6)0.56738 (3)0.0391 (2)
S20.0004 (1)0.09959 (6)0.32728 (3)0.0413 (2)
O1W0.2640 (4)0.4358 (2)0.4426 (1)0.0594 (7)
O10.6417 (4)0.3599 (2)0.5507 (1)0.0602 (7)
O20.3249 (4)0.3400 (2)0.5472 (1)0.0562 (7)
O30.4943 (3)0.2774 (2)0.62768 (9)0.0474 (6)
O40.1774 (4)0.1219 (2)0.3091 (1)0.0610 (7)
O50.0744 (4)0.0102 (2)0.3005 (1)0.0582 (8)
O60.1148 (4)0.1877 (2)0.3213 (1)0.0596 (7)
N10.2089 (4)0.3616 (2)0.6984 (1)0.0431 (6)
N20.1455 (4)0.3802 (2)0.6689 (1)0.0477 (7)
N30.0067 (4)0.5036 (2)0.7722 (1)0.0461 (7)
N40.1301 (4)0.6131 (2)0.6783 (1)0.0415 (6)
N50.1105 (4)0.5051 (2)0.5973 (1)0.0403 (6)
N60.2694 (4)0.5907 (2)0.6932 (1)0.0406 (6)
C10.0956 (6)0.2711 (3)0.6991 (2)0.0550 (9)
C20.0514 (6)0.2850 (3)0.6557 (2)0.0550 (9)
C30.1019 (5)0.5989 (3)0.7802 (2)0.0541 (9)
C40.2289 (5)0.6153 (3)0.7310 (2)0.0537 (9)
C50.3689 (5)0.5864 (3)0.6400 (2)0.0483 (8)
C60.2365 (5)0.5884 (3)0.5907 (1)0.0470 (8)
C70.4846 (4)0.0927 (2)0.5593 (1)0.0391 (7)
C80.5133 (4)0.1815 (2)0.5316 (1)0.0366 (7)
C90.5452 (5)0.1828 (3)0.4728 (1)0.0462 (8)
C100.5455 (5)0.0941 (3)0.4434 (1)0.0468 (8)
C110.5147 (5)0.0004 (2)0.4705 (1)0.0370 (7)
C120.0263 (5)0.0206 (3)0.4217 (2)0.0397 (7)
C130.0142 (4)0.0741 (2)0.4015 (1)0.0362 (6)
C140.0616 (5)0.1527 (3)0.4392 (1)0.0428 (7)
C150.0649 (5)0.1361 (3)0.4964 (1)0.0437 (7)
C160.0223 (4)0.0403 (2)0.5191 (1)0.0371 (7)
H1W10.297 (7)0.496 (2)0.450 (2)0.089*
H1W20.279 (7)0.399 (3)0.472 (1)0.089*
H1N10.269 (4)0.370 (3)0.7314 (8)0.065*
H1N20.296 (3)0.351 (3)0.674 (1)0.065*
H2N10.218 (4)0.398 (3)0.640 (1)0.072*
H2N20.220 (4)0.366 (4)0.697 (1)0.072*
H3N10.097 (3)0.498 (3)0.791 (2)0.069*
H3N20.068 (4)0.452 (2)0.787 (2)0.069*
H4N10.205 (4)0.609 (3)0.648 (1)0.062*
H4N20.079 (5)0.674 (2)0.672 (2)0.062*
H5N10.011 (3)0.512 (3)0.576 (2)0.061*
H5N20.157 (4)0.449 (2)0.582 (2)0.061*
H6N10.342 (4)0.576 (3)0.722 (1)0.061*
H6N20.245 (5)0.656 (1)0.699 (2)0.061*
H1B0.04810.26210.73680.066*
H1A0.16360.21130.68990.066*
H2B0.00450.28860.61760.066*
H2A0.13190.22800.65710.066*
H3B0.01910.65490.78250.065*
H3A0.16510.59650.81570.065*
H4B0.31760.56230.73030.064*
H4A0.28750.68020.73490.064*
H5B0.43840.52480.63890.058*
H5A0.44780.64410.63780.058*
H6B0.17470.65280.59010.056*
H6A0.29660.58110.55490.056*
H70.46420.09330.59830.047*
H90.56600.24370.45420.055*
H100.56650.09510.40440.056*
H120.05650.07210.39610.048*
H140.09070.21620.42500.051*
H150.09580.18880.52110.052*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0351 (2)0.0291 (2)0.0328 (2)0.00049 (15)0.00123 (16)0.00110 (14)
S10.0527 (5)0.0264 (4)0.0382 (4)0.0008 (3)0.0010 (3)0.0035 (3)
S20.0517 (5)0.0369 (4)0.0352 (4)0.0032 (4)0.0015 (3)0.0005 (3)
O10.079 (2)0.0413 (14)0.0607 (16)0.0216 (14)0.0149 (14)0.0091 (12)
O20.0696 (18)0.0417 (14)0.0567 (15)0.0188 (13)0.0098 (12)0.0099 (11)
O30.0662 (16)0.0382 (12)0.0377 (12)0.0041 (12)0.0021 (11)0.0034 (10)
O40.0572 (16)0.072 (2)0.0542 (15)0.0029 (15)0.0137 (12)0.0047 (14)
O50.085 (2)0.0488 (16)0.0405 (13)0.0074 (13)0.0104 (13)0.0067 (10)
O60.0794 (19)0.0496 (16)0.0494 (14)0.0204 (14)0.0044 (13)0.0044 (11)
O1W0.078 (2)0.0478 (16)0.0514 (15)0.0044 (15)0.0139 (13)0.0031 (12)
N10.0468 (16)0.0409 (15)0.0415 (14)0.0023 (13)0.0016 (12)0.0003 (12)
N20.0421 (16)0.0409 (16)0.0598 (18)0.0044 (13)0.0029 (13)0.0013 (14)
N30.0511 (18)0.0527 (19)0.0345 (15)0.0024 (14)0.0007 (13)0.0033 (12)
N40.0409 (15)0.0383 (15)0.0451 (15)0.0027 (12)0.0010 (12)0.0019 (12)
N50.0475 (17)0.0396 (15)0.0340 (14)0.0008 (12)0.0025 (12)0.0044 (11)
N60.0426 (15)0.0373 (15)0.0417 (14)0.0007 (12)0.0016 (11)0.0008 (11)
C10.067 (3)0.0351 (18)0.063 (2)0.0017 (17)0.0013 (19)0.0106 (16)
C20.061 (2)0.0377 (18)0.066 (2)0.0137 (17)0.0005 (18)0.0003 (17)
C30.062 (2)0.057 (2)0.0432 (18)0.0096 (19)0.0053 (16)0.0135 (16)
C40.050 (2)0.055 (2)0.056 (2)0.0176 (18)0.0111 (16)0.0043 (17)
C50.0421 (18)0.049 (2)0.055 (2)0.0076 (16)0.0098 (15)0.0051 (16)
C60.059 (2)0.0416 (19)0.0410 (17)0.0030 (16)0.0094 (15)0.0049 (14)
C70.0513 (19)0.0304 (15)0.0356 (15)0.0002 (13)0.0028 (13)0.0011 (12)
C80.0431 (17)0.0281 (14)0.0385 (15)0.0010 (13)0.0022 (13)0.0021 (12)
C90.068 (2)0.0277 (15)0.0429 (17)0.0044 (15)0.0071 (16)0.0028 (13)
C100.074 (2)0.0320 (16)0.0350 (15)0.0006 (16)0.0125 (15)0.0001 (13)
C110.0446 (18)0.0308 (16)0.0359 (16)0.0021 (13)0.0047 (13)0.0013 (11)
C120.0473 (19)0.0356 (16)0.0359 (15)0.0001 (14)0.0030 (13)0.0067 (12)
C130.0398 (16)0.0341 (15)0.0343 (14)0.0023 (13)0.0039 (12)0.0027 (12)
C140.054 (2)0.0319 (16)0.0422 (16)0.0018 (14)0.0004 (14)0.0028 (13)
C150.057 (2)0.0334 (16)0.0405 (16)0.0066 (15)0.0033 (14)0.0055 (13)
C160.0434 (17)0.0311 (15)0.0366 (15)0.0008 (13)0.0033 (12)0.0032 (13)
Geometric parameters (Å, º) top
Ni1—N52.101 (3)C1—H1B0.9700
Ni1—N42.109 (3)C1—H1A0.9700
Ni1—N12.117 (3)C2—H2B0.9700
Ni1—N62.119 (3)C2—H2A0.9700
Ni1—N22.118 (3)C3—C41.496 (5)
Ni1—N32.122 (3)C3—H3B0.9700
S1—O31.437 (2)C3—H3A0.9700
S1—O11.450 (3)C4—H4B0.9700
S1—O21.457 (3)C4—H4A0.9700
S1—C81.766 (3)C5—C61.509 (5)
S2—O51.444 (3)C5—H5B0.9700
S2—O41.452 (3)C5—H5A0.9700
S2—O61.459 (3)C6—H6B0.9700
S2—C131.768 (3)C6—H6A0.9700
O1W—H1W10.85 (3)C7—C81.358 (4)
O1W—H1W20.85 (3)C7—C11i1.411 (4)
N1—C11.472 (5)C7—H70.9300
N1—H1N10.89 (3)C8—C91.401 (5)
N1—H1N20.89 (3)C9—C101.357 (5)
N2—C21.481 (5)C9—H90.9300
N2—H2N10.89 (3)C10—C111.410 (4)
N2—H2N20.89 (3)C10—H100.9300
N3—C31.465 (5)C11—C11i1.405 (6)
N3—H3N10.90 (3)C11—C7i1.411 (4)
N3—H3N20.90 (3)C12—C131.372 (4)
N4—C41.460 (4)C12—C16ii1.407 (4)
N4—H4N10.90 (3)C12—H120.9300
N4—H4N20.90 (3)C13—C141.401 (4)
N5—C61.468 (5)C14—C151.353 (4)
N5—H5N10.90 (3)C14—H140.9300
N5—H5N20.90 (3)C15—C161.412 (5)
N6—C51.473 (4)C15—H150.9300
N6—H6N10.89 (3)C16—C12ii1.407 (4)
N6—H6N20.89 (3)C16—C16ii1.424 (6)
C1—C21.500 (6)
N1—Ni1—N692.44 (11)C2—N2—H2N2107 (3)
N1—Ni1—N281.80 (12)C2—C1—H1B110.0
N1—Ni1—N392.13 (12)C3—N3—Ni1107.5 (2)
N2—Ni1—N393.01 (13)C3—N3—H3N1116 (3)
N4—Ni1—N1172.15 (11)C3—N3—H3N2110 (3)
N4—Ni1—N692.74 (12)C3—C4—H4B110.1
N4—Ni1—N293.53 (13)C3—C4—H4A110.1
N4—Ni1—N381.77 (11)C4—C3—H3B109.7
N5—Ni1—N293.71 (12)C4—C3—H3A109.7
N5—Ni1—N681.68 (11)C4—N4—Ni1108.0 (2)
N5—Ni1—N491.83 (11)C4—N4—H4N1110 (3)
N5—Ni1—N194.76 (11)C4—N4—H4N2111 (3)
N5—Ni1—N3170.99 (12)C5—N6—Ni1108.2 (2)
N6—Ni1—N2172.33 (12)C5—N6—H6N1109 (3)
N6—Ni1—N392.26 (12)C5—N6—H6N2107 (3)
Ni1—N1—H1N1108 (3)C5—C6—H6B109.8
Ni1—N1—H1N2117 (3)C5—C6—H6A109.8
Ni1—N2—H2N1111 (3)C6—N5—Ni1108.8 (2)
Ni1—N2—H2N2119 (3)C6—N5—H5N1114 (3)
Ni1—N3—H3N1106 (3)C6—N5—H5N2108 (3)
Ni1—N3—H3N2116 (3)C6—C5—H5B110.3
Ni1—N4—H4N1114 (3)C6—C5—H5A110.3
Ni1—N4—H4N2114 (3)C7—C8—C9120.8 (3)
Ni1—N5—H5N1110 (3)C7—C8—S1120.7 (2)
Ni1—N5—H5N2114 (3)C8—C7—C11i120.8 (3)
Ni1—N6—H6N1114 (3)C8—C7—H7119.6
Ni1—N6—H6N2116 (3)C8—C9—H9120.3
N1—C1—C2108.6 (3)C9—C10—C11121.6 (3)
N1—C1—H1B110.0C9—C10—H10119.2
N1—C1—H1A110.0C9—C8—S1118.3 (2)
N2—C2—C1108.5 (3)C10—C9—C8119.3 (3)
N2—C2—H2B110.0C10—C9—H9120.3
N2—C2—H2A110.0C10—C11—C7i122.5 (3)
N3—C3—H3B109.7C11—C10—H10119.2
N3—C3—H3A109.7C11i—C11—C10118.7 (3)
N3—C3—C4109.6 (3)C11i—C11—C7i118.7 (3)
N4—C4—C3108.0 (3)C11i—C7—H7119.6
N4—C4—H4B110.1C12ii—C16—C15122.5 (3)
N4—C4—H4A110.1C12ii—C16—C16ii118.6 (4)
N5—C6—C5109.3 (3)C12—C13—C14120.8 (3)
N5—C6—H6B109.8C12—C13—S2120.2 (2)
N5—C6—H6A109.8C13—C12—C16ii120.4 (3)
N6—C5—C6107.3 (3)C13—C12—H12119.8
N6—C5—H5B110.3C13—C14—H14120.0
N6—C5—H5A110.3C14—C15—C16121.2 (3)
O3—S1—O1112.82 (17)C14—C15—H15119.4
O3—S1—O2111.89 (16)C14—C13—S2119.0 (2)
O1—S1—O2112.79 (18)C15—C14—C13120.0 (3)
O3—S1—C8107.22 (15)C15—C14—H14120.0
O1—S1—C8106.38 (15)C15—C16—C16ii118.9 (4)
O2—S1—C8105.11 (15)C16—C15—H15119.4
O5—S2—O4113.30 (19)C16ii—C12—H12119.8
O5—S2—O6112.36 (18)H1N1—N1—H1N2101.8 (15)
O4—S2—O6111.67 (18)H1W1—O1W—H1W2110 (4)
O5—S2—C13106.39 (16)H2N1—N2—H2N2102.6 (15)
O4—S2—C13107.13 (16)H3N1—N3—H3N2102.3 (15)
O6—S2—C13105.37 (15)H4N1—N4—H4N2101 (3)
C1—N1—Ni1109.2 (2)H5N1—N5—H5N2102 (3)
C1—N1—H1N1112 (3)H6N1—N6—H6N2102 (3)
C1—N1—H1N2108 (3)H1B—C1—H1A108.4
C1—C2—H2B110.0H2B—C2—H2A108.4
C1—C2—H2A110.0H3B—C3—H3A108.2
C2—C1—H1A110.0H4B—C4—H4A108.4
C2—N2—Ni1106.4 (2)H5B—C5—H5A108.5
C2—N2—H2N1111 (3)H6B—C6—H6A108.3
Ni1—N1—C1—C236.4 (4)N3—Ni1—N1—C184.0 (2)
Ni1—N2—C2—C146.4 (3)N3—Ni1—N6—C5169.2 (2)
Ni1—N3—C3—C439.7 (4)N3—Ni1—N2—C2112.2 (2)
Ni1—N4—C4—C343.2 (4)N3—C3—C4—N456.4 (4)
Ni1—N6—C5—C643.1 (3)N4—Ni1—N2—C2165.9 (2)
Ni1—N5—C6—C539.5 (3)N4—Ni1—N3—C312.3 (3)
S1—C8—C9—C10174.1 (3)N4—Ni1—N5—C680.4 (2)
S2—C13—C14—C15176.9 (3)N4—Ni1—N6—C5108.9 (2)
O1—S1—C8—C7136.7 (3)N5—Ni1—N2—C273.8 (2)
O1—S1—C8—C7136.7 (3)N5—Ni1—N1—C1101.8 (2)
O1—S1—C8—C7136.7 (3)N5—N1—N4—C4170.9 (2)
O1—S1—C8—C948.5 (3)N5—Ni1—N6—C517.5 (2)
O2—S1—C8—C971.4 (3)N6—Ni1—N4—C4109.0 (2)
O3—S1—C8—C715.7 (3)N6—Ni1—N1—C1176.3 (2)
O4—S2—C13—C12115.4 (3)N6—Ni1—N3—C380.1 (3)
O4—S2—C13—C1466.5 (3)N6—Ni1—N5—C612.1 (2)
O5—S2—C13—C126.1 (3)N6—C5—C6—N555.6 (4)
O5—S2—C13—C14172.0 (3)C7—C8—C9—C100.7 (6)
O6—S2—C13—C1452.5 (3)C8—C9—C10—C110.1 (6)
O6—S2—C13—C12125.5 (3)C9—C10—C11—C11i0.8 (7)
N1—Ni1—N2—C220.5 (2)C9—C10—C11—C7i179.6 (4)
N1—Ni1—N3—C3172.6 (3)C11i—C7—C8—C90.3 (5)
N1—Ni1—N5—C6103.9 (2)C11i—C7—C8—S1174.4 (3)
N1—Ni1—N6—C577.0 (2)C12—C13—C14—C151.1 (5)
N1—C1—C2—N256.2 (4)C13—C14—C15—C160.4 (6)
N2—Ni1—N1—C18.8 (2)C14—C15—C16—C12ii179.4 (3)
N2—Ni1—N3—C3105.5 (3)C14—C15—C16—C16ii0.9 (6)
N2—Ni1—N4—C475.4 (3)C16ii—C12—C13—C140.5 (5)
N2—Ni1—N5—C6174.0 (2)C16ii—C12—C13—S2177.5 (3)
N3—Ni1—N4—C417.1 (2)
Symmetry codes: (i) x+1, y, z+1; (ii) x, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O1iii0.85 (3)1.95 (3)2.790 (4)168 (4)
O1W—H1W2···O20.85 (3)1.94 (3)2.781 (4)169 (4)
N1—H1N1···O6iv0.89 (3)2.38 (2)3.206 (4)153 (4)
N1—H1N1···O5iv0.89 (3)2.53 (3)3.326 (4)148 (4)
N1—H1N2···O30.89 (3)2.11 (3)2.977 (4)161 (4)
N2—H2N1···O1v0.89 (3)2.37 (3)3.175 (4)150 (4)
N3—H3N1···O5iv0.90 (3)2.50 (2)3.339 (5)155 (4)
N3—H3N2···O4vi0.90 (3)2.24 (3)3.058 (4)151 (3)
N4—H4N1···O1Wvii0.90 (3)2.23 (2)3.049 (4)151 (4)
N4—H4N2···O6vii0.90 (3)2.35 (3)3.219 (4)161 (3)
N5—H5N1···O1Wvii0.90 (3)2.23 (3)3.071 (5)156 (3)
N5—H5N2···O20.90 (3)2.10 (3)2.977 (4)165 (3)
N6—H6N1···O5iv0.89 (3)2.22 (3)3.054 (4)155 (4)
N6—H6N2···O6vii0.89 (3)2.33 (3)3.163 (4)155 (3)
Symmetry codes: (iii) x+1, y+1, z+1; (iv) x+1/2, y+1/2, z+1/2; (v) x1, y, z; (vi) x1/2, y+1/2, z+1/2; (vii) x, y+1, z+1.
 

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