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Acta Crystallogr Sect E Struct Rep Online. 2010 December 1; 66(Pt 12): m1618.
Published online 2010 November 20. doi:  10.1107/S1600536810045794
PMCID: PMC3011545

catena-Poly[[[aqua­tris­(pyridine-κN)nickel(II)]-μ-2,3,5,6-tetra­chloro­benzene-1,4-dicarboxyl­ato-κ2 O 1:O 4] pyridine monosolvate]

Abstract

The asymmetric unit of the title compound, {[Ni(C8Cl4O4)(C5H5N)3(H2O)]·C5H5N}n, contains two independent nickel(II) cations displaying a distorted octa­hedral coordination geometry provided by the N atoms of three pyridine mol­ecules, the O atom of a water mol­ecule, and O atoms of two monodentate μ2-bridging tetra­chloro­terephthalate dianions. The metal atoms are linked by the dianions into zigzag chains running parallel to [11An external file that holds a picture, illustration, etc.
Object name is e-66-m1618-efi1.jpg]. The crystal packing is stabilized by O—H(...)N and O—H(...)O hydrogen bonds.

Related literature

For the modelling of hydrogen adsorption in metal-organic frameworks, see: Mulder et al. (2005 [triangle]); Zheng et al. (2009 [triangle]). For related structures, see: Kim et al. (2003 [triangle]); Go et al. (2004 [triangle]); Wang et al. (2003 [triangle]); Li et al. (2003 [triangle]); Zheng et al. (2008 [triangle]).

An external file that holds a picture, illustration, etc.
Object name is e-66-m1618-scheme1.jpg

Experimental

Crystal data

  • [Ni(C8Cl4O4)(C5H5N)3(H2O)]·C5H5N
  • M r = 1390.01
  • Triclinic, An external file that holds a picture, illustration, etc.
Object name is e-66-m1618-efi2.jpg
  • a = 8.6148 (6) Å
  • b = 17.6879 (10) Å
  • c = 21.0617 (10) Å
  • α = 68.279 (5)°
  • β = 79.750 (6)°
  • γ = 84.853 (6)°
  • V = 2932.9 (3) Å3
  • Z = 2
  • Mo Kα radiation
  • μ = 1.07 mm−1
  • T = 293 K
  • 0.26 × 0.21 × 0.10 mm

Data collection

  • Bruker APEXII diffractometer
  • Absorption correction: multi-scan (SADABS; Sheldrick, 2008a [triangle]) T min = 0.688, T max = 1.000
  • 26508 measured reflections
  • 11670 independent reflections
  • 8092 reflections with I > 2σ(I)
  • R int = 0.060

Refinement

  • R[F 2 > 2σ(F 2)] = 0.076
  • wR(F 2) = 0.151
  • S = 1.07
  • 11670 reflections
  • 757 parameters
  • H-atom parameters constrained
  • Δρmax = 0.38 e Å−3
  • Δρmin = −0.36 e Å−3

Data collection: APEX2 (Bruker, 2005 [triangle]); cell refinement: SAINT (Bruker, 2005 [triangle]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008b [triangle]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008b [triangle]); molecular graphics: PLATON (Spek, 2009 [triangle]); software used to prepare material for publication: SHELXL97.

Table 1
Hydrogen-bond geometry (Å, °)

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536810045794/rz2513sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810045794/rz2513Isup2.hkl

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

Acknowledgments

This work was supported by the Center of Analysis and Testing of Jiangnan University and the Research Institute of Element-Organic Chemistry of Suzhou University

supplementary crystallographic information

Comment

Transition metal complexes have attracted considerable interest, owning to their elegant framework topologies as well as their potential applications in gas sorption, catalysis and optoelectronic devices, and a considerable amount of research work has been done on this type of complexes. However, there are few reports on polyhalogenated benzene-1,4-dicarboxylic ligands, especially tetrachloroterephthalic acid. Computer calculations have suggested that halogens such as chlorine can enhance the adsorption of hydrogen molecules in metal organic frameworks (Mulder et al., 2005; Zheng et al., 2009), so the title compound was synthesized and its crystal structure is reported herein.

The asymmetric unit of the title compound (Fig. 1) consists two independent nickel(II) cations having distorted octahedral coordination geometry, where the equatorial plane is provided by the N atoms of three pyridine molecules and the O atom of a water molecule, and the axial positions are occupied by the O atoms of two monodentate µ2-bridging tetrachloroterephthalate dianions. The bridging role of the dianions results in the formation of one-dimensional neutral zigzag chains running parallel to the [111] direction. The Ni—O bond lengths lie in the range 2.065 (3)–2.095 (3) Å, and agree well with the values reported in the literature for related compounds (Kim et al., 2003; Go et al., 2004). The Ni—N bond lengths lie in the range of 2.094 (4)–2.124 (4) Å, and are also comparable with those reported for the similar complexes (Wang et al., 2003; Li et al., 2003; Zheng et al., 2008). The crystal packing is stabilized by O—H···N and O—H···O hydrogen interactions (Table 1).

Experimental

All the reagents and solvents empolyed were commercially available. Tetrachloroterephthalic acid was purified by recrystallization. The title compound was synthesized by slow vapour diffusion at room temperature of pyridine (3 ml) in to a methanol solution (3 ml) containing a mixture of tetrachloroterephthalic acid (0.0304 g, 0.10 mmol) and NiCl2.6H2O (0.0476 g, 0.20 mmol) diluted with deionized water (2 ml). After ten days, green block-shaped crystals were obtained.The green block-shaped crystals were collected by filtration, washed with methanol (3 ml), and air dried to give the title complex (0.09 g, 65% yield). Elemental analysis (%) calcd. for C56H44Cl8N8Ni2: C, 48.34%; H, 3.17%; N, 8.06%; Found: C,48.14%; H, 2.98%; N, 7.94%.

Refinement

All H atoms were placed in geometrically idealized positions and constrained to ride on their parent atoms with C—H = 0.93 Å, O—H = 0.85 Å, and with Uiso(H) = 1.2 Uiso(C) or 1.5 Uiso(O).

Figures

Fig. 1.
The asymmetric unit of the title complex showing 30% probability displacement ellipsoids and the atom-numbering scheme.

Crystal data

[Ni(C8Cl4O4)(C5H5N)3(H2O)]·C5H5NZ = 2
Mr = 1390.01F(000) = 1416
Triclinic, P1Dx = 1.574 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.6148 (6) ÅCell parameters from 11475 reflections
b = 17.6879 (10) Åθ = 3.0–27.5°
c = 21.0617 (10) ŵ = 1.07 mm1
α = 68.279 (5)°T = 293 K
β = 79.750 (6)°Block, green
γ = 84.853 (6)°0.26 × 0.21 × 0.10 mm
V = 2932.9 (3) Å3

Data collection

Bruker APEXII diffractometer11670 independent reflections
Radiation source: fine-focus sealed tube8092 reflections with I > 2σ(I)
graphiteRint = 0.060
Detector resolution: 28.5714 pixels mm-1θmax = 26.2°, θmin = 3.0°
dtprofit.ref scansh = −10→10
Absorption correction: multi-scan (SADABS; Sheldrick, 2008a)k = −21→18
Tmin = 0.688, Tmax = 1.000l = −26→25
26508 measured reflections

Refinement

Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.076Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.151H-atom parameters constrained
S = 1.07w = 1/[σ2(Fo2) + (0.048P)2 + 1.8P] where P = (Fo2 + 2Fc2)/3
11670 reflections(Δ/σ)max < 0.001
757 parametersΔρmax = 0.38 e Å3
0 restraintsΔρmin = −0.36 e Å3

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 (Å2)

xyzUiso*/Ueq
Ni10.46067 (7)0.47947 (3)0.23768 (3)0.02446 (16)
Ni20.00680 (7)0.00952 (3)0.76709 (3)0.02428 (16)
Cl10.96838 (15)0.62945 (8)0.09662 (6)0.0431 (3)
Cl21.09020 (14)0.74578 (8)−0.05442 (6)0.0412 (3)
Cl30.37903 (14)0.75032 (8)0.06981 (6)0.0417 (3)
Cl40.50078 (15)0.86514 (8)−0.08212 (7)0.0456 (4)
Cl5−0.09677 (17)0.28669 (9)0.57970 (7)0.0513 (4)
Cl6−0.01812 (17)0.37233 (9)0.41947 (7)0.0502 (4)
Cl70.53227 (16)0.20335 (9)0.42029 (7)0.0493 (4)
Cl80.46070 (16)0.12525 (9)0.58077 (7)0.0472 (4)
O10.5606 (4)0.57825 (18)0.15395 (15)0.0304 (8)
O20.6420 (4)0.66386 (19)0.19776 (15)0.0333 (8)
O30.8211 (4)0.8264 (2)−0.18049 (15)0.0354 (8)
O40.9117 (4)0.91544 (18)−0.14307 (15)0.0303 (8)
O50.3744 (4)0.38525 (19)0.32687 (15)0.0325 (8)
O60.2378 (5)0.2903 (2)0.31443 (17)0.0510 (11)
O70.1898 (6)0.2018 (3)0.68576 (19)0.0683 (14)
O80.0846 (4)0.09826 (19)0.67262 (15)0.0334 (8)
O90.5614 (4)0.51792 (19)0.30244 (15)0.0322 (8)
H9A0.57960.56850.28650.048*
H9B0.52090.51570.34290.048*
O10−0.0918 (4)−0.04115 (19)0.70833 (14)0.0299 (8)
H10A−0.0499−0.04790.67100.045*
H10B−0.1203−0.08480.74180.045*
N10.2520 (4)0.5464 (2)0.25037 (18)0.0282 (9)
N20.3805 (4)0.4496 (2)0.16131 (19)0.0294 (9)
N30.6745 (5)0.4151 (2)0.2259 (2)0.0321 (10)
N40.2190 (4)−0.0563 (2)0.75740 (18)0.0252 (9)
N50.0898 (4)0.0484 (2)0.83883 (18)0.0280 (9)
N6−0.2077 (4)0.0743 (2)0.7758 (2)0.0320 (10)
N70.4136 (7)0.4726 (3)0.4346 (2)0.0546 (14)
N8−0.1032 (6)0.0804 (3)0.3961 (2)0.0498 (12)
C10.6234 (5)0.6413 (3)0.1504 (2)0.0263 (11)
C20.6812 (5)0.6979 (3)0.0762 (2)0.0251 (10)
C30.8388 (5)0.6961 (3)0.0472 (2)0.0265 (11)
C40.8924 (5)0.7469 (3)−0.0203 (2)0.0260 (10)
C50.7873 (5)0.7984 (3)−0.0605 (2)0.0251 (10)
C60.6309 (5)0.7999 (3)−0.0318 (2)0.0268 (11)
C70.5768 (5)0.7495 (3)0.0357 (2)0.0254 (10)
C80.8435 (5)0.8513 (3)−0.1355 (2)0.0258 (10)
C90.2918 (6)0.3232 (3)0.3475 (2)0.0324 (12)
C100.2531 (5)0.2835 (3)0.4270 (2)0.0276 (11)
C110.1141 (5)0.3009 (3)0.4637 (2)0.0289 (11)
C120.0784 (6)0.2628 (3)0.5353 (2)0.0306 (11)
C130.1823 (6)0.2071 (3)0.5724 (2)0.0289 (11)
C140.3229 (6)0.1906 (3)0.5358 (2)0.0326 (12)
C150.3575 (5)0.2272 (3)0.4644 (2)0.0293 (11)
C160.1491 (6)0.1666 (3)0.6518 (2)0.0347 (12)
C170.2511 (6)0.6220 (3)0.2509 (2)0.0341 (12)
H17A0.34720.64600.24440.041*
C180.1151 (6)0.6655 (3)0.2606 (3)0.0418 (13)
H18A0.11950.71730.26170.050*
C19−0.0277 (6)0.6317 (4)0.2687 (3)0.0437 (14)
H19A−0.12140.66090.27390.052*
C20−0.0297 (6)0.5538 (4)0.2689 (2)0.0437 (14)
H20A−0.12470.52890.27520.052*
C210.1122 (6)0.5135 (3)0.2595 (2)0.0337 (12)
H21A0.11050.46100.25960.040*
C220.3325 (6)0.5079 (3)0.1062 (2)0.0360 (12)
H22A0.31880.56060.10630.043*
C230.3022 (7)0.4942 (4)0.0492 (3)0.0518 (16)
H23A0.26990.53680.01190.062*
C240.3207 (7)0.4170 (4)0.0488 (3)0.0579 (18)
H24A0.30320.40580.01090.070*
C250.3658 (7)0.3562 (4)0.1059 (3)0.0552 (17)
H25A0.37830.30300.10710.066*
C260.3921 (6)0.3738 (3)0.1606 (3)0.0382 (13)
H26A0.41940.33140.19930.046*
C270.7585 (7)0.4243 (3)0.1639 (3)0.0450 (14)
H27A0.71830.45840.12460.054*
C280.9025 (7)0.3853 (4)0.1559 (3)0.0559 (16)
H28A0.95890.39360.11200.067*
C290.9613 (7)0.3341 (3)0.2137 (4)0.0533 (16)
H29A1.05730.30630.20960.064*
C300.8770 (7)0.3243 (3)0.2773 (3)0.0500 (15)
H30A0.91520.29060.31720.060*
C310.7346 (6)0.3652 (3)0.2813 (3)0.0391 (13)
H31A0.67710.35770.32490.047*
C320.2256 (6)−0.1339 (3)0.7609 (2)0.0317 (11)
H32A0.1318−0.16120.77130.038*
C330.3659 (6)−0.1747 (3)0.7497 (3)0.0430 (14)
H33A0.3650−0.22830.75230.052*
C340.5064 (6)−0.1364 (3)0.7350 (3)0.0419 (13)
H34A0.6020−0.16290.72710.050*
C350.5007 (6)−0.0571 (3)0.7322 (2)0.0370 (13)
H35A0.5935−0.02930.72330.044*
C360.3577 (6)−0.0196 (3)0.7427 (2)0.0302 (11)
H36A0.35650.03430.73950.036*
C370.1480 (5)−0.0066 (3)0.8924 (2)0.0326 (11)
H37A0.1647−0.05970.89350.039*
C380.1849 (6)0.0113 (4)0.9465 (3)0.0470 (15)
H38A0.2262−0.02880.98280.056*
C390.1598 (7)0.0884 (4)0.9456 (3)0.0600 (18)
H39A0.18150.10200.98170.072*
C400.1015 (8)0.1465 (4)0.8899 (3)0.0565 (17)
H40A0.08340.20000.88770.068*
C410.0708 (6)0.1239 (3)0.8381 (3)0.0394 (13)
H41A0.03450.16370.80020.047*
C42−0.2697 (6)0.1214 (3)0.7192 (3)0.0379 (13)
H42A−0.21600.12440.67600.046*
C43−0.4082 (7)0.1651 (4)0.7225 (3)0.0515 (16)
H43A−0.44660.19740.68210.062*
C44−0.4900 (8)0.1609 (4)0.7858 (4)0.0615 (18)
H44A−0.58390.19060.78900.074*
C45−0.4310 (7)0.1123 (4)0.8442 (4)0.0597 (17)
H45A−0.48450.10770.88780.072*
C46−0.2898 (7)0.0702 (3)0.8368 (3)0.0460 (14)
H46A−0.25000.03720.87660.055*
C470.2758 (9)0.4882 (4)0.4682 (4)0.076 (2)
H47A0.21220.53110.44460.091*
C480.2239 (11)0.4431 (6)0.5367 (5)0.099 (3)
H48A0.12760.45580.55910.119*
C490.3167 (14)0.3790 (6)0.5716 (4)0.098 (3)
H49A0.28350.34710.61760.118*
C500.4554 (11)0.3634 (4)0.5381 (4)0.082 (2)
H50A0.52080.32080.56060.098*
C510.4999 (9)0.4109 (4)0.4702 (3)0.0661 (19)
H51A0.59680.39920.44770.079*
C52−0.0476 (7)0.1167 (4)0.4325 (3)0.0565 (16)
H52A0.02740.15650.40960.068*
C53−0.0963 (9)0.0979 (4)0.5028 (4)0.0683 (19)
H53A−0.05470.12440.52650.082*
C54−0.2085 (8)0.0388 (5)0.5370 (3)0.068 (2)
H54A−0.24050.02310.58450.081*
C55−0.2708 (7)0.0041 (4)0.4994 (3)0.0587 (17)
H55A−0.3497−0.03390.52050.070*
C56−0.2150 (7)0.0263 (4)0.4302 (3)0.0510 (15)
H56A−0.25810.00190.40530.061*

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Ni10.0270 (3)0.0217 (3)0.0212 (3)−0.0014 (3)−0.0008 (2)−0.0049 (2)
Ni20.0281 (3)0.0216 (3)0.0199 (3)−0.0018 (3)−0.0014 (2)−0.0046 (2)
Cl10.0371 (7)0.0439 (8)0.0326 (7)0.0084 (6)−0.0079 (6)0.0031 (6)
Cl20.0268 (7)0.0482 (8)0.0355 (7)0.0012 (6)0.0020 (5)−0.0035 (6)
Cl30.0268 (7)0.0483 (8)0.0369 (7)0.0000 (6)0.0011 (5)−0.0033 (6)
Cl40.0359 (7)0.0489 (8)0.0351 (7)0.0088 (6)−0.0088 (6)0.0036 (6)
Cl50.0479 (8)0.0466 (8)0.0386 (8)0.0115 (7)0.0124 (6)−0.0030 (6)
Cl60.0462 (8)0.0490 (8)0.0353 (7)0.0161 (7)−0.0027 (6)0.0022 (6)
Cl70.0439 (8)0.0490 (8)0.0342 (7)0.0140 (7)0.0074 (6)−0.0008 (6)
Cl80.0415 (8)0.0504 (8)0.0335 (7)0.0112 (7)−0.0054 (6)0.0005 (6)
O10.0387 (19)0.0242 (17)0.0248 (17)−0.0089 (16)−0.0023 (14)−0.0042 (13)
O20.044 (2)0.0299 (18)0.0251 (18)−0.0077 (16)−0.0026 (15)−0.0090 (14)
O30.050 (2)0.0339 (19)0.0222 (17)−0.0120 (17)−0.0018 (16)−0.0088 (15)
O40.0379 (19)0.0239 (18)0.0266 (17)−0.0061 (16)−0.0046 (15)−0.0053 (14)
O50.0374 (19)0.0285 (18)0.0234 (17)−0.0066 (16)0.0012 (15)−0.0012 (14)
O60.066 (3)0.054 (2)0.032 (2)−0.020 (2)−0.0074 (19)−0.0110 (18)
O70.118 (4)0.058 (3)0.029 (2)−0.039 (3)0.002 (2)−0.0134 (19)
O80.037 (2)0.0289 (19)0.0239 (17)−0.0030 (16)0.0015 (15)−0.0004 (14)
O90.0367 (19)0.0318 (18)0.0250 (17)−0.0058 (16)−0.0018 (15)−0.0071 (14)
O100.0359 (19)0.0341 (19)0.0169 (16)−0.0038 (16)−0.0029 (14)−0.0060 (13)
N10.027 (2)0.029 (2)0.025 (2)−0.0014 (18)−0.0019 (17)−0.0057 (17)
N20.028 (2)0.029 (2)0.031 (2)−0.0013 (18)−0.0015 (18)−0.0129 (18)
N30.031 (2)0.027 (2)0.036 (2)0.0001 (19)−0.0029 (19)−0.0105 (18)
N40.029 (2)0.022 (2)0.022 (2)−0.0008 (17)−0.0029 (16)−0.0055 (16)
N50.029 (2)0.027 (2)0.025 (2)−0.0003 (18)0.0018 (17)−0.0083 (17)
N60.027 (2)0.034 (2)0.033 (2)−0.0025 (19)0.0043 (18)−0.0128 (19)
N70.066 (4)0.053 (3)0.044 (3)−0.017 (3)0.005 (3)−0.019 (3)
N80.049 (3)0.057 (3)0.044 (3)0.001 (3)−0.009 (2)−0.019 (2)
C10.022 (2)0.028 (3)0.022 (2)0.003 (2)−0.0038 (19)−0.002 (2)
C20.032 (3)0.022 (2)0.022 (2)−0.005 (2)−0.003 (2)−0.0085 (19)
C30.028 (3)0.026 (2)0.026 (2)−0.001 (2)−0.007 (2)−0.007 (2)
C40.021 (2)0.023 (2)0.032 (3)−0.005 (2)−0.004 (2)−0.007 (2)
C50.031 (3)0.020 (2)0.024 (2)−0.006 (2)−0.005 (2)−0.0055 (18)
C60.030 (3)0.022 (2)0.024 (2)0.000 (2)−0.008 (2)−0.0018 (19)
C70.020 (2)0.029 (3)0.027 (2)−0.002 (2)−0.002 (2)−0.011 (2)
C80.024 (2)0.023 (2)0.024 (2)0.001 (2)−0.001 (2)−0.0022 (19)
C90.035 (3)0.036 (3)0.021 (2)−0.002 (2)0.000 (2)−0.006 (2)
C100.031 (3)0.022 (2)0.027 (3)−0.006 (2)0.000 (2)−0.007 (2)
C110.032 (3)0.017 (2)0.029 (3)0.003 (2)−0.004 (2)−0.0004 (19)
C120.033 (3)0.022 (2)0.029 (3)−0.003 (2)0.004 (2)−0.004 (2)
C130.035 (3)0.024 (2)0.026 (3)−0.003 (2)0.002 (2)−0.009 (2)
C140.034 (3)0.029 (3)0.030 (3)−0.004 (2)−0.006 (2)−0.003 (2)
C150.031 (3)0.029 (3)0.020 (2)0.000 (2)0.006 (2)−0.003 (2)
C160.042 (3)0.029 (3)0.027 (3)0.000 (2)−0.001 (2)−0.005 (2)
C170.038 (3)0.032 (3)0.035 (3)−0.001 (2)−0.005 (2)−0.015 (2)
C180.046 (3)0.037 (3)0.046 (3)0.010 (3)−0.013 (3)−0.019 (3)
C190.040 (3)0.054 (4)0.035 (3)0.018 (3)−0.007 (2)−0.017 (3)
C200.032 (3)0.058 (4)0.030 (3)0.000 (3)−0.002 (2)−0.004 (3)
C210.037 (3)0.030 (3)0.027 (3)−0.004 (2)−0.005 (2)−0.002 (2)
C220.038 (3)0.034 (3)0.037 (3)−0.003 (2)−0.012 (2)−0.012 (2)
C230.060 (4)0.059 (4)0.039 (3)−0.006 (3)−0.009 (3)−0.020 (3)
C240.072 (4)0.077 (5)0.044 (4)−0.021 (4)−0.006 (3)−0.041 (3)
C250.068 (4)0.055 (4)0.053 (4)−0.021 (3)0.006 (3)−0.035 (3)
C260.043 (3)0.030 (3)0.040 (3)−0.007 (3)0.002 (2)−0.015 (2)
C270.045 (3)0.047 (3)0.040 (3)−0.007 (3)0.005 (3)−0.017 (3)
C280.044 (4)0.064 (4)0.069 (4)−0.002 (3)0.004 (3)−0.040 (4)
C290.040 (3)0.039 (3)0.092 (5)0.005 (3)−0.013 (4)−0.037 (3)
C300.047 (4)0.041 (3)0.066 (4)0.008 (3)−0.026 (3)−0.017 (3)
C310.038 (3)0.032 (3)0.044 (3)0.001 (2)−0.009 (3)−0.010 (2)
C320.029 (3)0.026 (3)0.038 (3)0.002 (2)−0.007 (2)−0.010 (2)
C330.041 (3)0.034 (3)0.058 (4)0.009 (3)−0.013 (3)−0.023 (3)
C340.031 (3)0.048 (3)0.052 (3)0.011 (3)−0.015 (3)−0.023 (3)
C350.031 (3)0.038 (3)0.038 (3)0.002 (2)−0.013 (2)−0.006 (2)
C360.034 (3)0.028 (3)0.028 (3)−0.005 (2)−0.007 (2)−0.008 (2)
C370.032 (3)0.037 (3)0.031 (3)0.001 (2)−0.004 (2)−0.016 (2)
C380.045 (3)0.065 (4)0.034 (3)0.002 (3)−0.012 (3)−0.020 (3)
C390.064 (4)0.074 (5)0.062 (4)−0.006 (4)−0.010 (3)−0.047 (4)
C400.082 (5)0.042 (3)0.060 (4)−0.008 (3)−0.011 (4)−0.033 (3)
C410.050 (3)0.031 (3)0.038 (3)−0.005 (3)0.000 (3)−0.015 (2)
C420.040 (3)0.029 (3)0.043 (3)0.000 (2)−0.013 (2)−0.008 (2)
C430.038 (3)0.047 (4)0.068 (4)0.000 (3)−0.017 (3)−0.016 (3)
C440.049 (4)0.041 (4)0.097 (6)0.011 (3)−0.011 (4)−0.031 (4)
C450.046 (4)0.067 (4)0.069 (5)0.000 (3)0.012 (3)−0.038 (4)
C460.049 (4)0.050 (4)0.044 (3)0.002 (3)−0.004 (3)−0.025 (3)
C470.075 (5)0.063 (5)0.093 (6)−0.016 (4)0.001 (5)−0.034 (4)
C480.093 (7)0.098 (7)0.114 (8)−0.049 (6)0.062 (6)−0.072 (6)
C490.158 (10)0.083 (6)0.059 (5)−0.076 (7)0.027 (6)−0.036 (5)
C500.128 (7)0.054 (4)0.061 (5)−0.028 (5)−0.020 (5)−0.009 (4)
C510.072 (5)0.075 (5)0.054 (4)−0.022 (4)0.003 (4)−0.027 (4)
C520.054 (4)0.051 (4)0.070 (4)0.006 (3)−0.014 (3)−0.028 (3)
C530.074 (5)0.078 (5)0.078 (5)0.016 (4)−0.026 (4)−0.055 (4)
C540.069 (5)0.089 (5)0.046 (4)0.032 (4)−0.012 (4)−0.031 (4)
C550.047 (4)0.071 (5)0.053 (4)0.008 (3)−0.004 (3)−0.020 (3)
C560.050 (4)0.061 (4)0.052 (4)0.005 (3)−0.012 (3)−0.032 (3)

Geometric parameters (Å, °)

Ni1—O52.065 (3)C19—C201.378 (8)
Ni1—O92.071 (3)C19—H19A0.9300
Ni1—O12.086 (3)C20—C211.380 (7)
Ni1—N12.094 (4)C20—H20A0.9300
Ni1—N32.103 (4)C21—H21A0.9300
Ni1—N22.106 (4)C22—C231.381 (7)
Ni2—O82.067 (3)C22—H22A0.9300
Ni2—O4i2.094 (3)C23—C241.364 (8)
Ni2—O102.095 (3)C23—H23A0.9300
Ni2—N42.098 (4)C24—C251.372 (8)
Ni2—N62.102 (4)C24—H24A0.9300
Ni2—N52.124 (4)C25—C261.360 (7)
Cl1—C31.729 (5)C25—H25A0.9300
Cl2—C41.729 (5)C26—H26A0.9300
Cl3—C71.729 (4)C27—C281.380 (8)
Cl4—C61.732 (5)C27—H27A0.9300
Cl5—C121.734 (5)C28—C291.370 (8)
Cl6—C111.735 (5)C28—H28A0.9300
Cl7—C151.729 (5)C29—C301.362 (8)
Cl8—C141.729 (5)C29—H29A0.9300
O1—C11.255 (5)C30—C311.372 (8)
O2—C11.241 (5)C30—H30A0.9300
O3—C81.232 (5)C31—H31A0.9300
O4—C81.268 (5)C32—C331.380 (7)
O4—Ni2ii2.094 (3)C32—H32A0.9300
O5—C91.255 (5)C33—C341.370 (7)
O6—C91.228 (6)C33—H33A0.9300
O7—C161.217 (6)C34—C351.379 (7)
O8—C161.267 (6)C34—H34A0.9300
O9—H9A0.8500C35—C361.368 (7)
O9—H9B0.8499C35—H35A0.9300
O10—H10A0.8499C36—H36A0.9300
O10—H10B0.8502C37—C381.384 (7)
N1—C211.336 (6)C37—H37A0.9300
N1—C171.342 (6)C38—C391.356 (8)
N2—C221.338 (6)C38—H38A0.9300
N2—C261.340 (6)C39—C401.381 (8)
N3—C311.335 (6)C39—H39A0.9300
N3—C271.334 (6)C40—C411.366 (7)
N4—C321.343 (6)C40—H40A0.9300
N4—C361.343 (6)C41—H41A0.9300
N5—C411.324 (6)C42—C431.368 (8)
N5—C371.332 (6)C42—H42A0.9300
N6—C461.332 (6)C43—C441.372 (9)
N6—C421.345 (6)C43—H43A0.9300
N7—C511.325 (8)C44—C451.368 (8)
N7—C471.331 (8)C44—H44A0.9300
N8—C561.330 (7)C45—C461.384 (8)
N8—C521.335 (7)C45—H45A0.9300
C1—C21.533 (6)C46—H46A0.9300
C2—C71.385 (6)C47—C481.379 (10)
C2—C31.389 (6)C47—H47A0.9300
C3—C41.391 (6)C48—C491.376 (12)
C4—C51.387 (6)C48—H48A0.9300
C5—C61.377 (6)C49—C501.337 (12)
C5—C81.523 (6)C49—H49A0.9300
C6—C71.390 (6)C50—C511.367 (9)
C9—C101.542 (6)C50—H50A0.9300
C10—C111.381 (6)C51—H51A0.9300
C10—C151.389 (6)C52—C531.384 (9)
C11—C121.395 (6)C52—H52A0.9300
C12—C131.379 (6)C53—C541.386 (9)
C13—C141.384 (7)C53—H53A0.9300
C13—C161.539 (6)C54—C551.363 (9)
C14—C151.386 (6)C54—H54A0.9300
C17—C181.369 (7)C55—C561.369 (8)
C17—H17A0.9300C55—H55A0.9300
C18—C191.372 (7)C56—H56A0.9300
C18—H18A0.9300
O5—Ni1—O985.31 (12)C18—C19—C20118.7 (5)
O5—Ni1—O1174.04 (13)C18—C19—H19A120.6
O9—Ni1—O188.76 (12)C20—C19—H19A120.6
O5—Ni1—N188.98 (13)C19—C20—C21118.7 (5)
O9—Ni1—N191.83 (14)C19—C20—H20A120.7
O1—Ni1—N191.79 (13)C21—C20—H20A120.7
O5—Ni1—N391.68 (14)N1—C21—C20123.1 (5)
O9—Ni1—N386.30 (14)N1—C21—H21A118.4
O1—Ni1—N387.36 (14)C20—C21—H21A118.4
N1—Ni1—N3177.96 (15)N2—C22—C23123.6 (5)
O5—Ni1—N2101.70 (13)N2—C22—H22A118.2
O9—Ni1—N2172.48 (13)C23—C22—H22A118.2
O1—Ni1—N284.19 (13)C24—C23—C22118.6 (6)
N1—Ni1—N290.99 (15)C24—C23—H23A120.7
N3—Ni1—N290.76 (15)C22—C23—H23A120.7
O8—Ni2—O4i173.56 (13)C23—C24—C25118.3 (5)
O8—Ni2—O1084.59 (12)C23—C24—H24A120.8
O4i—Ni2—O1089.13 (12)C25—C24—H24A120.8
O8—Ni2—N489.24 (13)C26—C25—C24120.0 (6)
O4i—Ni2—N492.32 (13)C26—C25—H25A120.0
O10—Ni2—N491.11 (13)C24—C25—H25A120.0
O8—Ni2—N690.75 (14)N2—C26—C25122.9 (5)
O4i—Ni2—N687.57 (14)N2—C26—H26A118.5
O10—Ni2—N687.79 (14)C25—C26—H26A118.5
N4—Ni2—N6178.89 (15)N3—C27—C28122.6 (6)
O8—Ni2—N5103.27 (13)N3—C27—H27A118.7
O4i—Ni2—N582.98 (13)C28—C27—H27A118.7
O10—Ni2—N5172.07 (12)C29—C28—C27119.0 (6)
N4—Ni2—N590.03 (15)C29—C28—H28A120.5
N6—Ni2—N591.05 (15)C27—C28—H28A120.5
C1—O1—Ni1132.2 (3)C30—C29—C28119.0 (6)
C8—O4—Ni2ii130.6 (3)C30—C29—H29A120.5
C9—O5—Ni1141.5 (3)C28—C29—H29A120.5
C16—O8—Ni2136.5 (3)C29—C30—C31118.9 (6)
Ni1—O9—H9A114.1C29—C30—H30A120.6
Ni1—O9—H9B126.7C31—C30—H30A120.6
H9A—O9—H9B95.8N3—C31—C30123.3 (5)
Ni2—O10—H10A128.5N3—C31—H31A118.4
Ni2—O10—H10B95.6C30—C31—H31A118.4
H10A—O10—H10B114.5N4—C32—C33122.8 (4)
C21—N1—C17117.2 (4)N4—C32—H32A118.6
C21—N1—Ni1120.1 (3)C33—C32—H32A118.6
C17—N1—Ni1122.7 (3)C34—C33—C32120.1 (5)
C22—N2—C26116.4 (4)C34—C33—H33A119.9
C22—N2—Ni1120.6 (3)C32—C33—H33A119.9
C26—N2—Ni1122.5 (3)C33—C34—C35117.5 (5)
C31—N3—C27117.3 (5)C33—C34—H34A121.3
C31—N3—Ni1120.4 (4)C35—C34—H34A121.3
C27—N3—Ni1122.3 (4)C36—C35—C34119.6 (5)
C32—N4—C36116.4 (4)C36—C35—H35A120.2
C32—N4—Ni2123.4 (3)C34—C35—H35A120.2
C36—N4—Ni2120.1 (3)N4—C36—C35123.6 (5)
C41—N5—C37116.8 (4)N4—C36—H36A118.2
C41—N5—Ni2123.5 (3)C35—C36—H36A118.2
C37—N5—Ni2119.3 (3)N5—C37—C38123.3 (5)
C46—N6—C42116.8 (5)N5—C37—H37A118.4
C46—N6—Ni2122.2 (4)C38—C37—H37A118.4
C42—N6—Ni2121.0 (3)C39—C38—C37118.7 (5)
C51—N7—C47116.7 (6)C39—C38—H38A120.6
C56—N8—C52116.5 (5)C37—C38—H38A120.6
O2—C1—O1129.3 (4)C38—C39—C40118.7 (5)
O2—C1—C2117.0 (4)C38—C39—H39A120.7
O1—C1—C2113.6 (4)C40—C39—H39A120.7
C7—C2—C3118.6 (4)C41—C40—C39118.7 (6)
C7—C2—C1120.9 (4)C41—C40—H40A120.6
C3—C2—C1120.5 (4)C39—C40—H40A120.6
C2—C3—C4121.0 (4)N5—C41—C40123.7 (5)
C2—C3—Cl1118.7 (3)N5—C41—H41A118.1
C4—C3—Cl1120.3 (4)C40—C41—H41A118.1
C5—C4—C3120.1 (4)N6—C42—C43122.9 (5)
C5—C4—Cl2119.7 (3)N6—C42—H42A118.5
C3—C4—Cl2120.2 (4)C43—C42—H42A118.5
C6—C5—C4118.8 (4)C42—C43—C44119.4 (6)
C6—C5—C8120.7 (4)C42—C43—H43A120.3
C4—C5—C8120.5 (4)C44—C43—H43A120.3
C5—C6—C7121.3 (4)C45—C44—C43118.9 (6)
C5—C6—Cl4118.5 (3)C45—C44—H44A120.6
C7—C6—Cl4120.2 (4)C43—C44—H44A120.6
C2—C7—C6120.2 (4)C44—C45—C46118.5 (6)
C2—C7—Cl3119.4 (3)C44—C45—H45A120.8
C6—C7—Cl3120.5 (4)C46—C45—H45A120.8
O3—C8—O4128.4 (4)N6—C46—C45123.5 (6)
O3—C8—C5117.1 (4)N6—C46—H46A118.2
O4—C8—C5114.5 (4)C45—C46—H46A118.2
O6—C9—O5130.0 (4)N7—C47—C48122.4 (8)
O6—C9—C10116.1 (4)N7—C47—H47A118.8
O5—C9—C10113.9 (4)C48—C47—H47A118.8
C11—C10—C15117.3 (4)C49—C48—C47119.0 (8)
C11—C10—C9122.0 (4)C49—C48—H48A120.5
C15—C10—C9120.6 (4)C47—C48—H48A120.5
C10—C11—C12121.5 (4)C50—C49—C48118.8 (8)
C10—C11—Cl6119.0 (3)C50—C49—H49A120.6
C12—C11—Cl6119.5 (4)C48—C49—H49A120.6
C13—C12—C11121.0 (4)C49—C50—C51119.2 (9)
C13—C12—Cl5118.8 (3)C49—C50—H50A120.4
C11—C12—Cl5120.2 (4)C51—C50—H50A120.4
C12—C13—C14117.5 (4)N7—C51—C50124.0 (7)
C12—C13—C16122.2 (4)N7—C51—H51A118.0
C14—C13—C16120.3 (4)C50—C51—H51A118.0
C13—C14—C15121.6 (4)N8—C52—C53123.1 (6)
C13—C14—Cl8118.9 (4)N8—C52—H52A118.5
C15—C14—Cl8119.5 (4)C53—C52—H52A118.5
C14—C15—C10121.0 (4)C52—C53—C54118.6 (6)
C14—C15—Cl7120.3 (4)C52—C53—H53A120.7
C10—C15—Cl7118.7 (3)C54—C53—H53A120.7
O7—C16—O8128.7 (5)C55—C54—C53118.5 (6)
O7—C16—C13117.9 (4)C55—C54—H54A120.7
O8—C16—C13113.4 (4)C53—C54—H54A120.7
N1—C17—C18123.0 (5)C54—C55—C56118.7 (6)
N1—C17—H17A118.5C54—C55—H55A120.6
C18—C17—H17A118.5C56—C55—H55A120.6
C17—C18—C19119.3 (5)N8—C56—C55124.5 (6)
C17—C18—H18A120.4N8—C56—H56A117.8
C19—C18—H18A120.4C55—C56—H56A117.8
O9—Ni1—O1—C1−13.3 (4)Ni1—O5—C9—O67.9 (10)
N1—Ni1—O1—C178.5 (4)Ni1—O5—C9—C10−171.8 (3)
N3—Ni1—O1—C1−99.7 (4)O6—C9—C10—C11−84.6 (6)
N2—Ni1—O1—C1169.3 (4)O5—C9—C10—C1195.2 (6)
O9—Ni1—O5—C9179.4 (6)O6—C9—C10—C1594.4 (6)
N1—Ni1—O5—C987.5 (5)O5—C9—C10—C15−85.8 (6)
N3—Ni1—O5—C9−94.4 (6)C15—C10—C11—C12−0.9 (7)
N2—Ni1—O5—C9−3.3 (6)C9—C10—C11—C12178.1 (4)
O10—Ni2—O8—C16170.9 (5)C15—C10—C11—Cl6178.7 (3)
N4—Ni2—O8—C16−98.0 (5)C9—C10—C11—Cl6−2.3 (6)
N6—Ni2—O8—C1683.2 (5)C10—C11—C12—C131.1 (7)
N5—Ni2—O8—C16−8.1 (5)Cl6—C11—C12—C13−178.5 (4)
O5—Ni1—N1—C21−52.0 (3)C10—C11—C12—Cl5179.6 (4)
O9—Ni1—N1—C21−137.3 (3)Cl6—C11—C12—Cl50.0 (6)
O1—Ni1—N1—C21133.9 (3)C11—C12—C13—C140.0 (7)
N2—Ni1—N1—C2149.6 (3)Cl5—C12—C13—C14−178.5 (4)
O5—Ni1—N1—C17126.8 (4)C11—C12—C13—C16177.5 (4)
O9—Ni1—N1—C1741.6 (3)Cl5—C12—C13—C16−1.0 (6)
O1—Ni1—N1—C17−47.3 (4)C12—C13—C14—C15−1.2 (7)
N2—Ni1—N1—C17−131.5 (4)C16—C13—C14—C15−178.8 (4)
O5—Ni1—N2—C22143.2 (4)C12—C13—C14—Cl8176.6 (4)
O1—Ni1—N2—C22−37.6 (4)C16—C13—C14—Cl8−1.0 (6)
N1—Ni1—N2—C2254.1 (4)C13—C14—C15—C101.4 (7)
N3—Ni1—N2—C22−124.9 (4)Cl8—C14—C15—C10−176.4 (4)
O5—Ni1—N2—C26−44.9 (4)C13—C14—C15—Cl7−178.5 (4)
O1—Ni1—N2—C26134.2 (4)Cl8—C14—C15—Cl73.7 (6)
N1—Ni1—N2—C26−134.1 (4)C11—C10—C15—C14−0.3 (7)
N3—Ni1—N2—C2647.0 (4)C9—C10—C15—C14−179.3 (4)
O5—Ni1—N3—C31−33.3 (4)C11—C10—C15—Cl7179.6 (4)
O9—Ni1—N3—C3151.9 (4)C9—C10—C15—Cl70.6 (6)
O1—Ni1—N3—C31140.8 (4)Ni2—O8—C16—O71.6 (10)
N2—Ni1—N3—C31−135.0 (4)Ni2—O8—C16—C13179.7 (3)
O5—Ni1—N3—C27149.4 (4)C12—C13—C16—O7−87.4 (7)
O9—Ni1—N3—C27−125.5 (4)C14—C13—C16—O790.1 (6)
O1—Ni1—N3—C27−36.5 (4)C12—C13—C16—O894.3 (6)
N2—Ni1—N3—C2747.6 (4)C14—C13—C16—O8−88.2 (6)
O8—Ni2—N4—C32−124.6 (4)C21—N1—C17—C180.3 (7)
O4i—Ni2—N4—C3249.2 (4)Ni1—N1—C17—C18−178.6 (4)
O10—Ni2—N4—C32−40.0 (3)N1—C17—C18—C19−1.5 (8)
N5—Ni2—N4—C32132.2 (3)C17—C18—C19—C202.0 (8)
O8—Ni2—N4—C3651.2 (3)C18—C19—C20—C21−1.3 (7)
O4i—Ni2—N4—C36−135.1 (3)C17—N1—C21—C200.4 (7)
O10—Ni2—N4—C36135.7 (3)Ni1—N1—C21—C20179.3 (4)
N5—Ni2—N4—C36−52.1 (3)C19—C20—C21—N10.1 (8)
O8—Ni2—N5—C4148.2 (4)C26—N2—C22—C23−2.9 (7)
O4i—Ni2—N5—C41−130.3 (4)Ni1—N2—C22—C23169.4 (4)
N4—Ni2—N5—C41137.4 (4)N2—C22—C23—C240.6 (9)
N6—Ni2—N5—C41−42.8 (4)C22—C23—C24—C251.2 (9)
O8—Ni2—N5—C37−139.9 (3)C23—C24—C25—C26−0.6 (9)
O4i—Ni2—N5—C3741.7 (3)C22—N2—C26—C253.6 (7)
N4—Ni2—N5—C37−50.6 (3)Ni1—N2—C26—C25−168.6 (4)
N6—Ni2—N5—C37129.1 (3)C24—C25—C26—N2−2.0 (9)
O8—Ni2—N6—C46−150.5 (4)C31—N3—C27—C28−0.7 (8)
O4i—Ni2—N6—C4635.8 (4)Ni1—N3—C27—C28176.8 (4)
O10—Ni2—N6—C46125.0 (4)N3—C27—C28—C290.9 (9)
N5—Ni2—N6—C46−47.2 (4)C27—C28—C29—C30−1.1 (8)
O8—Ni2—N6—C4230.5 (4)C28—C29—C30—C311.0 (8)
O4i—Ni2—N6—C42−143.3 (4)C27—N3—C31—C300.6 (7)
O10—Ni2—N6—C42−54.1 (3)Ni1—N3—C31—C30−176.9 (4)
N5—Ni2—N6—C42133.8 (4)C29—C30—C31—N3−0.8 (8)
Ni1—O1—C1—O2−1.3 (8)C36—N4—C32—C33−0.4 (7)
Ni1—O1—C1—C2180.0 (3)Ni2—N4—C32—C33175.4 (4)
O2—C1—C2—C7−99.7 (5)N4—C32—C33—C340.6 (8)
O1—C1—C2—C779.2 (6)C32—C33—C34—C350.3 (8)
O2—C1—C2—C382.9 (6)C33—C34—C35—C36−1.3 (8)
O1—C1—C2—C3−98.1 (5)C32—N4—C36—C35−0.7 (7)
C7—C2—C3—C42.3 (7)Ni2—N4—C36—C35−176.7 (4)
C1—C2—C3—C4179.7 (4)C34—C35—C36—N41.6 (8)
C7—C2—C3—Cl1−178.0 (3)C41—N5—C37—C381.5 (7)
C1—C2—C3—Cl1−0.6 (6)Ni2—N5—C37—C38−171.0 (4)
C2—C3—C4—C5−2.3 (7)N5—C37—C38—C390.5 (8)
Cl1—C3—C4—C5178.0 (4)C37—C38—C39—C40−1.3 (9)
C2—C3—C4—Cl2178.0 (4)C38—C39—C40—C410.3 (9)
Cl1—C3—C4—Cl2−1.7 (6)C37—N5—C41—C40−2.7 (7)
C3—C4—C5—C61.9 (7)Ni2—N5—C41—C40169.5 (4)
Cl2—C4—C5—C6−178.3 (4)C39—C40—C41—N51.9 (9)
C3—C4—C5—C8−177.1 (4)C46—N6—C42—C431.5 (7)
Cl2—C4—C5—C82.6 (6)Ni2—N6—C42—C43−179.4 (4)
C4—C5—C6—C7−1.7 (7)N6—C42—C43—C44−0.7 (8)
C8—C5—C6—C7177.4 (4)C42—C43—C44—C45−0.5 (9)
C4—C5—C6—Cl4179.3 (3)C43—C44—C45—C460.8 (9)
C8—C5—C6—Cl4−1.6 (6)C42—N6—C46—C45−1.1 (8)
C3—C2—C7—C6−2.0 (7)Ni2—N6—C46—C45179.8 (4)
C1—C2—C7—C6−179.4 (4)C44—C45—C46—N60.0 (9)
C3—C2—C7—Cl3177.9 (3)C51—N7—C47—C480.1 (10)
C1—C2—C7—Cl30.5 (6)N7—C47—C48—C49−0.8 (12)
C5—C6—C7—C21.7 (7)C47—C48—C49—C501.0 (12)
Cl4—C6—C7—C2−179.3 (4)C48—C49—C50—C51−0.7 (12)
C5—C6—C7—Cl3−178.1 (4)C47—N7—C51—C500.3 (10)
Cl4—C6—C7—Cl30.8 (6)C49—C50—C51—N70.0 (11)
Ni2ii—O4—C8—O33.1 (8)C56—N8—C52—C532.7 (9)
Ni2ii—O4—C8—C5−178.7 (3)N8—C52—C53—C54−0.2 (10)
C6—C5—C8—O3−80.2 (6)C52—C53—C54—C55−2.7 (10)
C4—C5—C8—O398.8 (5)C53—C54—C55—C563.0 (10)
C6—C5—C8—O4101.4 (5)C52—N8—C56—C55−2.4 (9)
C4—C5—C8—O4−79.5 (6)C54—C55—C56—N8−0.4 (10)

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

Hydrogen-bond geometry (Å, °)

D—H···AD—HH···AD···AD—H···A
O9—H9A···O20.852.022.751 (4)143
O9—H9B···N70.851.892.699 (6)159
O10—H10A···N8iii0.851.972.783 (6)161
O10—H10B···O3i0.851.832.677 (4)174

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

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: RZ2513).

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