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Acta Crystallogr Sect E Struct Rep Online. 2010 April 1; 66(Pt 4): m403–m404.
Published online 2010 March 13. doi:  10.1107/S160053681000841X
PMCID: PMC2983901

Poly[aqua­hexa­benzimidazole­octa-μ-cyanido-octa­cyanidotricopper(II)ditungstate(V)]

Abstract

In the polymeric title compound, [Cu3W2(CN)16(C7H6N2)6(H2O)]n, the coordination geometry of the W(V) atom is eight-coordinate dodeca­hedral, where four CN groups of [W(CN)8] are bridged to CuII ions, and the other four CN groups are not bridged. The coordination geometries of the CuII ions are five-coordinate pseudo-square-based pyramidal. There are two distinct Cu sites, which build and link the cyanido-bridged Cu—W ladder chains. Successive connections lead to the formation of a two-dimensional network. The H atoms of a coordinated water molecule and the imino groups form hydrogen bonds to the N atoms of non-bridged CN groups.

Related literature

For general background to mol­ecule-based magnets, see: Catala et al. (2005 [triangle]); Garde et al. (1999 [triangle]); Herrera et al. (2004 [triangle], 2008 [triangle]); Kosaka et al. (2009 [triangle]); Leipoldt et al. (1994 [triangle]); Ohkoshi et al. (2006 [triangle], 2007 [triangle], 2008 [triangle]); Sieklucka et al. (2009 [triangle]); Zhong et al. (2000 [triangle]). For related structures, see: Ohkoshi et al. (2003 [triangle]); Podgajny et al. (2002 [triangle]); Kaneko et al. (2007 [triangle]).

An external file that holds a picture, illustration, etc.
Object name is e-66-0m403-scheme1.jpg

Experimental

Crystal data

  • [Cu3W2(CN)16(C7H6N2)6(H2O)]
  • M r = 1701.46
  • Monoclinic, An external file that holds a picture, illustration, etc.
Object name is e-66-0m403-efi1.jpg
  • a = 32.0103 (8) Å
  • b = 10.2389 (3) Å
  • c = 19.5533 (5) Å
  • β = 93.8269 (8)°
  • V = 6394.3 (3) Å3
  • Z = 4
  • Mo Kα radiation
  • μ = 4.63 mm−1
  • T = 296 K
  • 0.45 × 0.12 × 0.08 mm

Data collection

  • Rigaku R-AXIS RAPID diffractometer
  • Absorption correction: multi-scan (ABSCOR; Higashi, 1995 [triangle]) T min = 0.327, T max = 0.690
  • 31073 measured reflections
  • 7321 independent reflections
  • 6376 reflections with I > 2σ(I)
  • R int = 0.059

Refinement

  • R[F 2 > 2σ(F 2)] = 0.030
  • wR(F 2) = 0.085
  • S = 1.02
  • 7321 reflections
  • 421 parameters
  • H atoms treated by a mixture of independent and constrained refinement
  • Δρmax = 1.85 e Å−3
  • Δρmin = −1.08 e Å−3

Data collection: PROCESS-AUTO (Rigaku, 1998 [triangle]); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku, 2007 [triangle]); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 [triangle]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 [triangle]); molecular graphics: ORTEP-3 (Farrugia, 1997 [triangle]) and VESTA (Momma & Izumi, 2006 [triangle]); software used to prepare material for publication: CrystalStructure .

Table 1
Hydrogen-bond geometry (Å, °)

Supplementary Material

Crystal structure: contains datablocks I, global. DOI: 10.1107/S160053681000841X/pk2226sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S160053681000841X/pk2226Isup2.hkl

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

Acknowledgments

The present research was supported in part by a Grant-in-Aid for Young Scientists (S) from JSPS, a grant from the Global COE Program "Chemistry Innovation through Cooperation of Science and Engineering" and the Photon Frontier Network Program from MEXT, Japan, the Izumi Science and Technology Foundation. YT is grateful to the JSPS Research Fellowships for Young Scientists.

supplementary crystallographic information

Comment

In molecule-based magnets, preparing compounds with a high Curie temperature (TC) is a challenging issue. From this view point, octacyanometalate [M(CN)8] (M = Mo, W, Nb)-based magnets have been aggressively studied due to their high TC (Garde et al., 1999; Zhong et al., 2000; Herrera et al., 2008; Sieklucka et al., 2009; Kosaka et al., 2009) and properties such as photomagnetism (Herrera et al., 2004; Catala et al., 2005; Ohkoshi et al., 2006; Ohkoshi et al., 2008) and chemically sensitive magnetism (Ohkoshi et al., 2007). Octacyanometalates, [M(CN)8] (M = Mo, W, Nb), a versatile class of building blocks, can adopt different spatial configurations depending on their chemical environment, e.g., square antiprism (D4d), dodecahedron (D2d), and bicapped trigonal prism (C2v) (Leipoldt et al., 1994). Thus, crystal structures of their complexes have various coordination geometries. Several octacyanometalate-based magnets of Cu—W systems such as {[Cu3[W(CN)8]2]3.4H2O}n (3-dimensional network complex, 3-D) (Garde et al., 1999), {[Cu3[W(CN)8]2(pyrimidine)2]8H2O}n (3-D) (Ohkoshi et al., 2007), {[(tetrenH5)0.8Cu4 [W(CN)8]4]7.2H2O}n (2-D) (Sieklucka et al., 2009), {[Cu3[W(CN)8]2(3-cyanopyridine)6]4H2O}n (2-D), and {[Cu3[W(CN)8]2(4-cyanopyridine)6]8H2O}n (2-D) (Ohkoshi et al., 2003), have been reported.

The asymmetric unit of the present compound consists of a [W(CN)8]3- anion, a [Cu1(benzimidazole)2]2+ cation and one-half of [Cu2(benzimidazole)(H2O)]2+ cation (Fig. 1). The coordination geometry of W is an 8-coordinated dodecahedron, where four CN groups of [W(CN)8] are bridged to Cu ions (three Cu1 and one Cu2), and other four CN groups are not bridged. The coordination geometries of the two types of CuII ions (Cu1 and Cu2) are 5-coordinated pseudo-square pyramidal. The Cu1 atom is coordinated to three nitrogen atoms of CN groups and two nitrogen atoms of benzimidazole molecules. The Cu2 atom is coordinated to two nitrogen atoms of CN groups, two nitrogen atoms of benzimidazole molecules, and an oxygen atom of an H2O molecule. The cyano-bridged-Cu1—W ladder chains are linked by Cu2 pillar units (Fig. 2). The benzimidazole molecules coordinated to Cu1 are aligned alternately between the layers with the intermolecular shortest distance of 3.452 (7) Å.

The field-cooled magnetization (FCM) curve at 10 Oe showed that the magnetization value gradually increased below 10 K and then drastically dropped below 7.5 K with decreasing temperature. The magnetization vs. external magnetic field (M-H) curve at 2 K showed a spin-flip transition with the critical magnetic field of 900 Oe and the saturation magnetization (Ms) value of 5.2 µB. This Ms value is close to the expected value of 5.0 µB for the ferromagnetic ordering of WV (S = 1/2) ions and CuII (S = 1/2) ions. These FCM and M-H curves indicate that this compound is a metamagnet.

Experimental

The title compound was prepared by reacting an aqueous solution of Cs3[W(CN)8]2H2O (1.2 × 10 -2 mol dm-3) with a mixed aqueous solution of CuCl22H2O (1.8 × 10 -2 mol dm-3) and benzimidazole (2.0 × 10 -2 mol dm-3) at room temperature. The prepared compound was a deep blue rod-shaped crystal. Elemental analyses: calculated for Cu3[W(CN)8]2(benzimidazole)6(H2O), Calculated: Cu, 11.20; W, 21.61; C, 40.94; H, 2.25; N, 23.05. Found: Cu, 11.32; W, 21.78; C, 40.65; H, 2.42; N, 23.15.

In the Infrared (IR) spectra, cyano stretching peaks were observed at 2206, 2201, 2186, 2183, and 2165 cm-1.

Refinement

The H atoms of the benzimidazole molecules were placed in calculated positions, with C—H = 0.95 Å, and refined using a riding model, with Uiso(H) = 1.2 Ueq(C). The maximum and minimum residual electron density peaks were located 0.83 and 0.93 Å, respectively from the W1 atom. A plausible water hydrogen was found in a difference map, and was refined freely. The second water hydrogen is a symmetry equivalent of the first, because the water oxygen O1 lies on the crystallographic 2-fold.

Figures

Fig. 1.
Thermal ellipsoid plots (50% probability level) of Cu3[W(CN)8]2(C7H6N2)6(H2O). Magenta, Green, gray, light blue, red, and white circle represent W, Cu, C, N, O, and H atoms, respectively. The asterisks indicate the atoms generated by symmetry operations. ...
Fig. 2.
A structure diagram of Cu3[W(CN)8]2(C7H6N2)6(H2O). Magenta, Green, gray, light blue, and red represent W, Cu, C, N, and O atoms, respectively. Hydrogen atoms are omitted for clarity.

Crystal data

[Cu3W2(CN)16(C7H6N2)6(H2O)]F(000) = 3300.00
Mr = 1701.46Dx = 1.767 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71075 Å
Hall symbol: -C 2ycCell parameters from 24759 reflections
a = 32.0103 (8) Åθ = 3.0–27.5°
b = 10.2389 (3) ŵ = 4.63 mm1
c = 19.5533 (5) ÅT = 296 K
β = 93.8269 (8)°Stick, blue
V = 6394.3 (3) Å30.45 × 0.12 × 0.08 mm
Z = 4

Data collection

Rigaku R-AXIS RAPID diffractometer6376 reflections with F2 > 2σ(F2)
Detector resolution: 10.00 pixels mm-1Rint = 0.059
ω scansθmax = 27.5°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)h = −39→41
Tmin = 0.327, Tmax = 0.690k = −13→13
31073 measured reflectionsl = −25→24
7321 independent reflections

Refinement

Refinement on F20 restraints
R[F2 > 2σ(F2)] = 0.030H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.085w = 1/[σ2(Fo2) + (0.043P)2 + 13.526P] where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max = 0.002
7321 reflectionsΔρmax = 1.85 e Å3
421 parametersΔρmin = −1.08 e Å3

Special details

Refinement. Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)

xyzUiso*/Ueq
W(1)0.145909 (4)0.677683 (13)0.197487 (7)0.01965 (5)
Cu(2)0.00000.49203 (8)0.25000.03412 (16)
Cu(1)0.188606 (15)1.17685 (4)0.21356 (2)0.02394 (11)
O(1)0.00000.7293 (9)0.25000.122 (3)
N(2)0.05975 (11)0.5193 (3)0.23372 (18)0.0370 (8)
N(1)0.17619 (12)0.9853 (3)0.21299 (18)0.0346 (7)
N(3)0.17679 (12)0.3708 (3)0.21001 (18)0.0342 (7)
N(4)0.24430 (12)0.6811 (3)0.26064 (19)0.0339 (8)
N(5)0.10782 (14)0.5221 (4)0.0592 (2)0.0526 (11)
N(6)0.06447 (17)0.8632 (4)0.1550 (3)0.0742 (16)
N(7)0.13445 (14)0.7107 (5)0.36327 (19)0.0533 (11)
N(8)0.19927 (14)0.7590 (4)0.06671 (18)0.0495 (10)
N(9)0.01423 (12)0.4524 (4)0.34652 (19)0.0422 (9)
N(10)0.04890 (15)0.4583 (5)0.4471 (2)0.0610 (12)
N(11)0.17406 (12)1.1776 (3)0.31062 (18)0.0334 (8)
N(12)0.17738 (19)1.1969 (4)0.4229 (2)0.0611 (13)
N(13)0.18846 (12)1.1756 (3)0.11163 (18)0.0306 (7)
N(14)0.16506 (13)1.2126 (4)0.00448 (19)0.0410 (8)
C(2)0.09067 (13)0.5704 (4)0.22258 (19)0.0295 (8)
C(1)0.16532 (12)0.8801 (3)0.21138 (19)0.0276 (8)
C(3)0.16736 (12)0.4779 (3)0.20814 (18)0.0253 (7)
C(4)0.21022 (13)0.6805 (3)0.2396 (2)0.0276 (8)
C(5)0.12014 (14)0.5790 (4)0.1062 (2)0.0339 (9)
C(6)0.09391 (15)0.8020 (4)0.1676 (2)0.0399 (10)
C(7)0.13846 (14)0.7019 (4)0.3060 (2)0.0334 (9)
C(8)0.18115 (14)0.7292 (4)0.11189 (19)0.0329 (8)
C(9)0.04547 (15)0.5048 (5)0.3837 (2)0.0499 (12)
C(10)−0.00421 (16)0.3619 (5)0.3883 (2)0.0478 (11)
C(11)−0.03601 (18)0.2733 (6)0.3741 (3)0.0692 (16)
C(12)−0.0462 (2)0.1936 (7)0.4281 (5)0.097 (2)
C(13)−0.0237 (3)0.2026 (9)0.4940 (5)0.111 (3)
C(14)0.0073 (3)0.2874 (8)0.5065 (3)0.086 (2)
C(15)0.01723 (19)0.3657 (6)0.4523 (2)0.0585 (14)
C(16)0.19871 (18)1.2102 (5)0.3653 (2)0.0452 (11)
C(17)0.13574 (16)1.1428 (4)0.3341 (2)0.0422 (10)
C(18)0.09927 (18)1.1010 (6)0.2988 (3)0.0673 (16)
C(19)0.0650 (2)1.0730 (8)0.3375 (6)0.111 (3)
C(20)0.0680 (3)1.0858 (9)0.4067 (6)0.117 (3)
C(21)0.1033 (3)1.1243 (8)0.4433 (4)0.104 (3)
C(22)0.1385 (2)1.1537 (5)0.4053 (3)0.0569 (14)
C(23)0.15930 (14)1.2307 (4)0.0704 (2)0.0365 (9)
C(24)0.21615 (14)1.1184 (4)0.0683 (2)0.0328 (8)
C(25)0.25409 (15)1.0524 (4)0.0820 (2)0.0426 (10)
C(26)0.27512 (18)1.0159 (5)0.0266 (3)0.0545 (13)
C(27)0.2601 (2)1.0414 (5)−0.0407 (2)0.0577 (14)
C(28)0.2242 (2)1.1052 (5)−0.0553 (2)0.0526 (13)
C(29)0.20135 (17)1.1435 (4)0.0004 (2)0.0394 (10)
H(1)0.025 (3)0.784 (12)0.233 (6)0.20 (5)*
H(9)0.06330.56770.36740.060*
H(10N)0.06720.48090.47910.073*
H(11)−0.04990.26710.33090.083*
H(12)−0.06790.13360.42150.116*
H(12N)0.18731.21360.46390.073*
H(13)−0.03110.14750.52910.133*
H(14)0.02150.29370.54940.103*
H(14N)0.14891.2395−0.02950.049*
H(16)0.22641.23780.36430.054*
H(18)0.09751.09180.25140.081*
H(19)0.03991.04540.31550.133*
H(20)0.04451.06710.43040.140*
H(21)0.10451.13120.49080.124*
H(23)0.13691.27750.08600.044*
H(25)0.26441.03430.12650.051*
H(26)0.30050.97220.03410.065*
H(27)0.27561.0132−0.07650.069*
H(28)0.21471.1234−0.10020.063*

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
W(1)0.02408 (10)0.01523 (9)0.01913 (9)0.00006 (5)−0.00245 (6)−0.00061 (5)
Cu(2)0.0216 (3)0.0477 (4)0.0322 (3)0.0000−0.0040 (2)0.0000
Cu(1)0.0300 (2)0.0160 (2)0.0255 (2)0.00025 (17)−0.0012 (2)−0.00081 (16)
O(1)0.105 (6)0.069 (5)0.200 (10)0.00000.080 (6)0.0000
N(2)0.0287 (18)0.044 (2)0.0377 (19)−0.0043 (15)−0.0018 (15)−0.0010 (15)
N(1)0.048 (2)0.0204 (17)0.0353 (18)−0.0029 (15)0.0027 (16)−0.0029 (13)
N(3)0.045 (2)0.0225 (18)0.0347 (18)0.0024 (15)−0.0027 (15)0.0004 (14)
N(4)0.0310 (19)0.033 (2)0.037 (2)−0.0025 (13)−0.0035 (16)0.0025 (13)
N(5)0.070 (2)0.050 (2)0.035 (2)−0.006 (2)−0.017 (2)−0.0103 (18)
N(6)0.068 (3)0.042 (2)0.107 (4)0.020 (2)−0.031 (3)−0.001 (2)
N(7)0.055 (2)0.079 (3)0.0264 (19)−0.017 (2)0.0053 (18)−0.0072 (18)
N(8)0.069 (2)0.052 (2)0.0286 (18)−0.014 (2)0.0124 (19)−0.0029 (17)
N(9)0.0318 (19)0.058 (2)0.0361 (19)−0.0047 (17)−0.0057 (16)0.0074 (17)
N(10)0.058 (2)0.083 (3)0.040 (2)0.004 (2)−0.015 (2)0.004 (2)
N(11)0.042 (2)0.0267 (18)0.0315 (18)0.0020 (14)0.0016 (16)−0.0003 (12)
N(12)0.097 (4)0.059 (3)0.028 (2)0.015 (2)0.009 (2)−0.0020 (18)
N(13)0.0363 (19)0.0273 (18)0.0283 (17)0.0036 (13)0.0021 (15)0.0009 (12)
N(14)0.046 (2)0.046 (2)0.0304 (18)0.0035 (18)−0.0019 (16)0.0012 (16)
C(2)0.030 (2)0.032 (2)0.0264 (18)−0.0022 (16)−0.0030 (16)−0.0040 (15)
C(1)0.034 (2)0.0203 (19)0.0285 (18)−0.0010 (15)0.0013 (16)−0.0035 (14)
C(3)0.0311 (19)0.0179 (18)0.0262 (17)0.0002 (14)−0.0043 (15)0.0004 (13)
C(4)0.032 (2)0.023 (2)0.0271 (19)−0.0037 (14)−0.0003 (17)0.0012 (14)
C(5)0.041 (2)0.030 (2)0.030 (2)−0.0001 (17)−0.0059 (18)0.0013 (16)
C(6)0.036 (2)0.028 (2)0.054 (2)0.0076 (17)−0.010 (2)−0.0015 (18)
C(7)0.030 (2)0.038 (2)0.033 (2)−0.0081 (17)0.0011 (17)−0.0037 (17)
C(8)0.042 (2)0.033 (2)0.0233 (18)−0.0021 (18)0.0009 (17)−0.0063 (16)
C(9)0.037 (2)0.073 (3)0.038 (2)−0.007 (2)−0.010 (2)0.000 (2)
C(10)0.039 (2)0.054 (3)0.051 (2)0.009 (2)0.007 (2)0.013 (2)
C(11)0.046 (3)0.060 (3)0.102 (4)0.002 (2)0.009 (3)0.013 (3)
C(12)0.075 (5)0.057 (4)0.163 (9)0.003 (3)0.038 (5)0.037 (4)
C(13)0.132 (8)0.083 (6)0.123 (7)0.032 (5)0.053 (6)0.063 (5)
C(14)0.112 (6)0.084 (5)0.065 (4)0.031 (4)0.033 (4)0.035 (3)
C(15)0.062 (3)0.067 (3)0.047 (2)0.024 (3)0.006 (2)0.011 (2)
C(16)0.059 (3)0.044 (2)0.032 (2)0.003 (2)−0.002 (2)−0.0059 (19)
C(17)0.051 (2)0.026 (2)0.052 (2)0.0041 (19)0.015 (2)−0.0012 (19)
C(18)0.050 (3)0.056 (3)0.096 (4)−0.002 (2)0.014 (3)−0.016 (3)
C(19)0.058 (4)0.086 (6)0.197 (10)−0.015 (3)0.059 (5)−0.046 (6)
C(20)0.099 (6)0.081 (6)0.181 (10)−0.019 (5)0.093 (7)−0.022 (6)
C(21)0.163 (9)0.063 (4)0.096 (5)0.017 (5)0.086 (6)0.011 (4)
C(22)0.076 (4)0.042 (3)0.056 (3)0.005 (2)0.031 (3)0.003 (2)
C(23)0.043 (2)0.035 (2)0.031 (2)0.0034 (19)0.0008 (18)−0.0015 (17)
C(24)0.043 (2)0.021 (2)0.034 (2)−0.0031 (17)0.0031 (18)−0.0004 (15)
C(25)0.049 (2)0.032 (2)0.046 (2)0.005 (2)0.003 (2)−0.0017 (19)
C(26)0.058 (3)0.036 (2)0.071 (3)0.010 (2)0.019 (2)−0.005 (2)
C(27)0.081 (4)0.042 (3)0.055 (3)0.000 (2)0.032 (2)−0.009 (2)
C(28)0.084 (4)0.039 (2)0.036 (2)−0.002 (2)0.015 (2)−0.004 (2)
C(29)0.060 (3)0.027 (2)0.032 (2)−0.004 (2)0.003 (2)0.0008 (16)

Geometric parameters (Å, °)

W(1)—C(2)2.165 (4)C(10)—C(15)1.388 (7)
W(1)—C(1)2.176 (3)C(11)—C(12)1.390 (12)
W(1)—C(3)2.163 (3)C(12)—C(13)1.436 (14)
W(1)—C(4)2.166 (4)C(13)—C(14)1.329 (13)
W(1)—C(5)2.166 (3)C(14)—C(15)1.383 (10)
W(1)—C(6)2.145 (4)C(17)—C(18)1.384 (7)
W(1)—C(7)2.165 (4)C(17)—C(22)1.394 (7)
W(1)—C(8)2.146 (4)C(18)—C(19)1.403 (11)
Cu(2)—N(2)1.980 (3)C(19)—C(20)1.356 (17)
Cu(2)—N(2)i1.980 (3)C(20)—C(21)1.355 (14)
Cu(2)—N(9)1.954 (3)C(21)—C(22)1.421 (12)
Cu(2)—N(9)i1.954 (3)C(24)—C(25)1.400 (6)
Cu(1)—N(1)2.001 (3)C(24)—C(29)1.403 (5)
Cu(1)—N(3)ii2.022 (3)C(25)—C(26)1.364 (7)
Cu(1)—N(4)iii2.174 (3)C(26)—C(27)1.396 (7)
Cu(1)—N(11)1.984 (3)C(27)—C(28)1.335 (8)
Cu(1)—N(13)1.993 (3)C(28)—C(29)1.408 (7)
N(2)—C(2)1.153 (5)O(1)—H(1)1.05 (12)
N(1)—C(1)1.131 (5)O(1)—H(1)i1.05 (12)
N(3)—C(3)1.137 (5)N(10)—H(10N)0.860
N(4)—C(4)1.140 (5)N(12)—H(12N)0.860
N(5)—C(5)1.136 (5)N(14)—H(14N)0.860
N(6)—C(6)1.145 (6)C(9)—H(9)0.930
N(7)—C(7)1.139 (5)C(11)—H(11)0.930
N(8)—C(8)1.131 (5)C(12)—H(12)0.930
N(9)—C(9)1.312 (6)C(13)—H(13)0.930
N(9)—C(10)1.392 (6)C(14)—H(14)0.930
N(10)—C(9)1.326 (6)C(16)—H(16)0.930
N(10)—C(15)1.396 (8)C(18)—H(18)0.930
N(11)—C(16)1.327 (5)C(19)—H(19)0.930
N(11)—C(17)1.385 (6)C(20)—H(20)0.930
N(12)—C(16)1.362 (7)C(21)—H(21)0.930
N(12)—C(22)1.345 (8)C(23)—H(23)0.930
N(13)—C(23)1.318 (5)C(25)—H(25)0.930
N(13)—C(24)1.394 (5)C(26)—H(26)0.930
N(14)—C(23)1.328 (5)C(27)—H(27)0.930
N(14)—C(29)1.367 (6)C(28)—H(28)0.930
C(10)—C(11)1.378 (8)
N(5)···N(10)iv2.802 (5)C(27)···H(12N)vi3.506
N(7)···N(14)v2.973 (5)C(27)···H(16)vi3.538
N(8)···N(12)vi2.889 (5)C(28)···H(12N)vi3.500
N(8)···C(26)vii3.482 (6)H(9)···H(14)ix3.551
N(8)···C(27)vii3.391 (7)H(10N)···N(5)viii1.968
N(10)···N(5)viii2.802 (5)H(10N)···C(5)viii2.976
N(10)···C(14)ix3.324 (10)H(10N)···C(13)ix3.580
N(10)···C(15)ix3.485 (7)H(10N)···C(14)ix3.389
N(12)···N(8)v2.889 (5)H(10N)···C(15)ix3.472
N(12)···C(28)v3.451 (7)H(11)···C(18)xii3.360
N(14)···N(7)vi2.973 (5)H(11)···H(18)xii2.795
N(14)···C(26)x3.453 (6)H(11)···H(23)xii3.320
N(14)···C(27)x3.515 (7)H(12)···N(6)xii3.152
C(9)···C(14)ix3.531 (10)H(12)···C(23)xii3.104
C(14)···N(10)ix3.324 (10)H(12)···H(18)xii3.476
C(14)···C(9)ix3.531 (10)H(12)···H(20)ix3.589
C(15)···N(10)ix3.485 (7)H(12)···H(21)ix3.453
C(15)···C(15)ix3.539 (8)H(12)···H(23)xii2.652
C(23)···C(27)x3.555 (7)H(12N)···N(8)v2.040
C(24)···C(28)x3.433 (7)H(12N)···C(8)v2.971
C(26)···N(8)vii3.482 (6)H(12N)···C(27)v3.506
C(26)···N(14)x3.453 (6)H(12N)···C(28)v3.500
C(27)···N(8)vii3.391 (7)H(13)···C(20)ix2.980
C(27)···N(14)x3.515 (7)H(13)···H(20)ix2.384
C(27)···C(23)x3.555 (7)H(14)···N(5)viii3.340
C(27)···C(29)x3.524 (7)H(14)···N(6)viii2.890
C(28)···N(12)vi3.451 (7)H(14)···N(9)ix3.538
C(28)···C(24)x3.433 (7)H(14)···N(10)ix3.399
C(29)···C(27)x3.524 (7)H(14)···C(5)viii3.525
N(3)···H(27)vii3.329H(14)···C(6)viii3.310
N(4)···H(28)v3.556H(14)···C(9)ix3.307
N(5)···H(10N)iv1.968H(14)···H(9)ix3.551
N(5)···H(14)iv3.340H(14N)···N(7)vi2.177
N(5)···H(26)vii3.558H(14N)···C(7)vi3.267
N(6)···H(12)xi3.152H(14N)···C(26)x3.489
N(6)···H(14)iv2.890H(14N)···H(26)x3.371
N(6)···H(21)vi3.534H(16)···C(27)v3.538
N(7)···H(14N)v2.177H(16)···H(27)v3.190
N(7)···H(28)v3.123H(18)···C(11)xi3.566
N(8)···H(12N)vi2.040H(18)···H(11)xi2.795
N(8)···H(21)vi3.475H(18)···H(12)xi3.476
N(8)···H(26)vii3.080H(20)···C(13)ix3.222
N(8)···H(27)vii2.904H(20)···H(12)ix3.589
N(9)···H(14)ix3.538H(20)···H(13)ix2.384
N(10)···H(14)ix3.399H(21)···N(6)v3.534
N(12)···H(28)v3.531H(21)···N(8)v3.475
N(13)···H(27)x3.472H(21)···C(6)v3.561
N(14)···H(26)x3.508H(21)···C(8)v3.591
C(3)···H(27)vii3.255H(21)···H(12)ix3.453
C(5)···H(10N)iv2.976H(23)···C(11)xi3.374
C(5)···H(14)iv3.525H(23)···C(12)xi3.024
C(5)···H(27)vii3.555H(23)···H(11)xi3.320
C(6)···H(14)iv3.310H(23)···H(12)xi2.652
C(6)···H(21)vi3.561H(23)···H(27)x3.542
C(7)···H(14N)v3.267H(26)···N(5)vii3.558
C(7)···H(28)v3.453H(26)···N(8)vii3.080
C(8)···H(12N)vi2.971H(26)···N(14)x3.508
C(8)···H(21)vi3.591H(26)···H(14N)x3.371
C(8)···H(27)vii2.947H(27)···N(3)vii3.329
C(9)···H(14)ix3.307H(27)···N(8)vii2.904
C(11)···H(18)xii3.566H(27)···N(13)x3.472
C(11)···H(23)xii3.374H(27)···C(3)vii3.255
C(12)···H(23)xii3.024H(27)···C(5)vii3.555
C(13)···H(10N)ix3.580H(27)···C(8)vii2.947
C(13)···H(20)ix3.222H(27)···C(16)vi3.493
C(14)···H(10N)ix3.389H(27)···C(23)x3.348
C(15)···H(10N)ix3.472H(27)···H(16)vi3.190
C(16)···H(27)v3.493H(27)···H(23)x3.542
C(16)···H(28)v3.513H(28)···N(4)vi3.556
C(18)···H(11)xi3.360H(28)···N(7)vi3.123
C(20)···H(13)ix2.980H(28)···N(12)vi3.531
C(23)···H(12)xi3.104H(28)···C(7)vi3.453
C(23)···H(27)x3.348H(28)···C(16)vi3.513
C(24)···H(28)x3.476H(28)···C(24)x3.476
C(25)···H(28)x3.477H(28)···C(25)x3.477
C(26)···H(14N)x3.489
C(2)—W(1)—C(1)133.28 (14)N(9)—C(10)—C(11)131.1 (5)
C(2)—W(1)—C(3)75.96 (14)N(9)—C(10)—C(15)107.9 (4)
C(2)—W(1)—C(4)133.67 (14)C(11)—C(10)—C(15)120.9 (5)
C(2)—W(1)—C(5)71.25 (15)C(10)—C(11)—C(12)116.2 (6)
C(2)—W(1)—C(6)74.47 (16)C(11)—C(12)—C(13)121.0 (7)
C(2)—W(1)—C(7)72.00 (15)C(12)—C(13)—C(14)122.0 (8)
C(2)—W(1)—C(8)141.36 (14)C(13)—C(14)—C(15)116.5 (7)
C(1)—W(1)—C(3)143.38 (14)N(10)—C(15)—C(10)105.7 (4)
C(1)—W(1)—C(4)71.55 (13)N(10)—C(15)—C(14)130.9 (5)
C(1)—W(1)—C(5)129.57 (14)C(10)—C(15)—C(14)123.3 (6)
C(1)—W(1)—C(6)71.26 (15)N(11)—C(16)—N(12)109.7 (4)
C(1)—W(1)—C(7)79.50 (15)N(11)—C(17)—C(18)130.5 (4)
C(1)—W(1)—C(8)72.70 (15)N(11)—C(17)—C(22)108.2 (4)
C(3)—W(1)—C(4)71.85 (13)C(18)—C(17)—C(22)121.2 (5)
C(3)—W(1)—C(5)74.89 (14)C(17)—C(18)—C(19)117.2 (6)
C(3)—W(1)—C(6)145.36 (15)C(18)—C(19)—C(20)120.8 (7)
C(3)—W(1)—C(7)93.95 (14)C(19)—C(20)—C(21)123.8 (9)
C(3)—W(1)—C(8)97.32 (15)C(20)—C(21)—C(22)116.5 (8)
C(4)—W(1)—C(5)128.28 (15)N(12)—C(22)—C(17)106.0 (5)
C(4)—W(1)—C(6)142.77 (15)N(12)—C(22)—C(21)133.6 (6)
C(4)—W(1)—C(7)77.88 (15)C(17)—C(22)—C(21)120.4 (6)
C(4)—W(1)—C(8)75.95 (15)N(13)—C(23)—N(14)113.3 (4)
C(5)—W(1)—C(6)78.82 (17)N(13)—C(24)—C(25)131.7 (3)
C(5)—W(1)—C(7)143.17 (16)N(13)—C(24)—C(29)108.0 (3)
C(5)—W(1)—C(8)70.29 (15)C(25)—C(24)—C(29)120.1 (4)
C(6)—W(1)—C(7)93.73 (17)C(24)—C(25)—C(26)116.7 (4)
C(6)—W(1)—C(8)94.60 (17)C(25)—C(26)—C(27)122.7 (5)
C(7)—W(1)—C(8)146.55 (16)C(26)—C(27)—C(28)122.0 (5)
N(2)—Cu(2)—N(2)i163.78 (16)C(27)—C(28)—C(29)117.1 (4)
N(2)—Cu(2)—N(9)91.10 (15)N(14)—C(29)—C(24)105.9 (3)
N(2)—Cu(2)—N(9)i92.26 (15)N(14)—C(29)—C(28)132.6 (4)
N(2)i—Cu(2)—N(9)92.26 (15)C(24)—C(29)—C(28)121.4 (4)
N(2)i—Cu(2)—N(9)i91.10 (15)H(1)—O(1)—H(1)i116 (9)
N(9)—Cu(2)—N(9)i156.03 (18)C(9)—N(10)—H(10N)126.4
N(1)—Cu(1)—N(3)ii157.80 (15)C(15)—N(10)—H(10N)126.4
N(1)—Cu(1)—N(4)iii102.33 (14)C(16)—N(12)—H(12N)125.4
N(1)—Cu(1)—N(11)87.14 (14)C(22)—N(12)—H(12N)125.4
N(1)—Cu(1)—N(13)90.06 (13)C(23)—N(14)—H(14N)126.2
N(3)ii—Cu(1)—N(4)iii99.67 (14)C(29)—N(14)—H(14N)126.2
N(3)ii—Cu(1)—N(11)88.48 (14)N(9)—C(9)—H(9)123.7
N(3)ii—Cu(1)—N(13)89.08 (13)N(10)—C(9)—H(9)123.7
N(4)iii—Cu(1)—N(11)93.97 (14)C(10)—C(11)—H(11)121.9
N(4)iii—Cu(1)—N(13)99.71 (14)C(12)—C(11)—H(11)121.9
N(11)—Cu(1)—N(13)166.32 (15)C(11)—C(12)—H(12)119.5
Cu(2)—N(2)—C(2)160.9 (3)C(13)—C(12)—H(12)119.5
Cu(1)—N(1)—C(1)173.5 (3)C(12)—C(13)—H(13)119.0
Cu(1)xiii—N(3)—C(3)175.4 (3)C(14)—C(13)—H(13)119.0
Cu(1)xiv—N(4)—C(4)172.1 (3)C(13)—C(14)—H(14)121.7
Cu(2)—N(9)—C(9)124.8 (3)C(15)—C(14)—H(14)121.8
Cu(2)—N(9)—C(10)128.6 (3)N(11)—C(16)—H(16)125.2
C(9)—N(9)—C(10)106.5 (3)N(12)—C(16)—H(16)125.2
C(9)—N(10)—C(15)107.3 (4)C(17)—C(18)—H(18)121.4
Cu(1)—N(11)—C(16)127.3 (3)C(19)—C(18)—H(18)121.4
Cu(1)—N(11)—C(17)125.9 (2)C(18)—C(19)—H(19)119.6
C(16)—N(11)—C(17)106.8 (3)C(20)—C(19)—H(19)119.6
C(16)—N(12)—C(22)109.2 (4)C(19)—C(20)—H(20)118.1
Cu(1)—N(13)—C(23)124.3 (3)C(21)—C(20)—H(20)118.1
Cu(1)—N(13)—C(24)130.6 (2)C(20)—C(21)—H(21)121.7
C(23)—N(13)—C(24)105.1 (3)C(22)—C(21)—H(21)121.7
C(23)—N(14)—C(29)107.6 (3)N(13)—C(23)—H(23)123.3
W(1)—C(2)—N(2)175.6 (3)N(14)—C(23)—H(23)123.4
W(1)—C(1)—N(1)174.2 (3)C(24)—C(25)—H(25)121.7
W(1)—C(3)—N(3)175.3 (3)C(26)—C(25)—H(25)121.7
W(1)—C(4)—N(4)178.7 (3)C(25)—C(26)—H(26)118.7
W(1)—C(5)—N(5)176.6 (3)C(27)—C(26)—H(26)118.7
W(1)—C(6)—N(6)174.9 (4)C(26)—C(27)—H(27)119.0
W(1)—C(7)—N(7)177.9 (4)C(28)—C(27)—H(27)119.0
W(1)—C(8)—N(8)178.4 (4)C(27)—C(28)—H(28)121.4
N(9)—C(9)—N(10)112.6 (4)C(29)—C(28)—H(28)121.4
C(2)—W(1)—C(1)—N(1)−131 (3)N(13)—Cu(1)—N(1)—C(1)−82 (3)
C(1)—W(1)—C(2)—N(2)53 (4)N(3)ii—Cu(1)—N(4)iii—C(4)iii100 (2)
C(2)—W(1)—C(3)—N(3)64 (4)N(4)iii—Cu(1)—N(3)ii—C(3)ii−165 (4)
C(3)—W(1)—C(2)—N(2)−153 (4)N(3)ii—Cu(1)—N(11)—C(16)−82.6 (3)
C(2)—W(1)—C(4)—N(4)115 (14)N(3)ii—Cu(1)—N(11)—C(17)98.0 (3)
C(4)—W(1)—C(2)—N(2)160 (4)N(11)—Cu(1)—N(3)ii—C(3)ii−72 (4)
C(2)—W(1)—C(5)—N(5)−89 (6)N(3)ii—Cu(1)—N(13)—C(23)−47.8 (3)
C(5)—W(1)—C(2)—N(2)−74 (4)N(3)ii—Cu(1)—N(13)—C(24)133.9 (3)
C(2)—W(1)—C(6)—N(6)22 (5)N(13)—Cu(1)—N(3)ii—C(3)ii95 (4)
C(6)—W(1)—C(2)—N(2)9(4)N(4)iii—Cu(1)—N(11)—C(16)17.0 (3)
C(2)—W(1)—C(7)—N(7)51 (11)N(4)iii—Cu(1)—N(11)—C(17)−162.4 (3)
C(7)—W(1)—C(2)—N(2)108 (4)N(11)—Cu(1)—N(4)iii—C(4)iii11 (2)
C(2)—W(1)—C(8)—N(8)98 (13)N(4)iii—Cu(1)—N(13)—C(23)−147.5 (3)
C(8)—W(1)—C(2)—N(2)−68 (4)N(4)iii—Cu(1)—N(13)—C(24)34.3 (3)
C(1)—W(1)—C(3)—N(3)−148 (4)N(13)—Cu(1)—N(4)iii—C(4)iii−169 (2)
C(3)—W(1)—C(1)—N(1)93 (3)N(11)—Cu(1)—N(13)—C(23)32.0 (7)
C(1)—W(1)—C(4)—N(4)−112 (14)N(11)—Cu(1)—N(13)—C(24)−146.3 (5)
C(4)—W(1)—C(1)—N(1)95 (3)N(13)—Cu(1)—N(11)—C(16)−162.4 (5)
C(1)—W(1)—C(5)—N(5)140 (6)N(13)—Cu(1)—N(11)—C(17)18.1 (7)
C(5)—W(1)—C(1)—N(1)−30 (3)Cu(2)—N(2)—C(2)—W(1)−28 (5)
C(1)—W(1)—C(6)—N(6)−126 (5)Cu(1)—N(1)—C(1)—W(1)95 (4)
C(6)—W(1)—C(1)—N(1)−87 (3)Cu(1)xiii—N(3)—C(3)—W(1)−53 (7)
C(1)—W(1)—C(7)—N(7)−166 (11)Cu(1)xiv—N(4)—C(4)—W(1)11 (16)
C(7)—W(1)—C(1)—N(1)176 (3)Cu(2)—N(9)—C(9)—N(10)−178.3 (3)
C(1)—W(1)—C(8)—N(8)−42 (13)Cu(2)—N(9)—C(10)—C(11)2.3 (8)
C(8)—W(1)—C(1)—N(1)15 (3)Cu(2)—N(9)—C(10)—C(15)178.3 (3)
C(3)—W(1)—C(4)—N(4)66 (14)C(9)—N(9)—C(10)—C(11)−174.8 (6)
C(4)—W(1)—C(3)—N(3)−150 (4)C(9)—N(9)—C(10)—C(15)1.2 (6)
C(3)—W(1)—C(5)—N(5)−9(6)C(10)—N(9)—C(9)—N(10)−1.1 (6)
C(5)—W(1)—C(3)—N(3)−10 (4)C(9)—N(10)—C(15)—C(10)0.3 (6)
C(3)—W(1)—C(6)—N(6)54 (5)C(9)—N(10)—C(15)—C(14)178.9 (7)
C(6)—W(1)—C(3)—N(3)31 (4)C(15)—N(10)—C(9)—N(9)0.5 (6)
C(3)—W(1)—C(7)—N(7)−22 (11)Cu(1)—N(11)—C(16)—N(12)−179.4 (3)
C(7)—W(1)—C(3)—N(3)134 (4)Cu(1)—N(11)—C(17)—C(18)−0.3 (5)
C(3)—W(1)—C(8)—N(8)174 (13)Cu(1)—N(11)—C(17)—C(22)178.7 (3)
C(8)—W(1)—C(3)—N(3)−78 (4)C(16)—N(11)—C(17)—C(18)−179.8 (3)
C(4)—W(1)—C(5)—N(5)42 (7)C(16)—N(11)—C(17)—C(22)−0.9 (5)
C(5)—W(1)—C(4)—N(4)14 (14)C(17)—N(11)—C(16)—N(12)0.1 (4)
C(4)—W(1)—C(6)—N(6)−123 (5)C(16)—N(12)—C(22)—C(17)−1.3 (6)
C(6)—W(1)—C(4)—N(4)−115 (14)C(16)—N(12)—C(22)—C(21)−179.3 (7)
C(4)—W(1)—C(7)—N(7)−93 (11)C(22)—N(12)—C(16)—N(11)0.7 (6)
C(7)—W(1)—C(4)—N(4)165 (14)Cu(1)—N(13)—C(23)—N(14)−177.5 (3)
C(4)—W(1)—C(8)—N(8)−117 (13)Cu(1)—N(13)—C(24)—C(25)−5.3 (6)
C(8)—W(1)—C(4)—N(4)−36 (14)Cu(1)—N(13)—C(24)—C(29)178.5 (3)
C(5)—W(1)—C(6)—N(6)95 (5)C(23)—N(13)—C(24)—C(25)176.2 (4)
C(6)—W(1)—C(5)—N(5)−166 (6)C(23)—N(13)—C(24)—C(29)−0.0 (3)
C(5)—W(1)—C(7)—N(7)48 (11)C(24)—N(13)—C(23)—N(14)1.1 (5)
C(7)—W(1)—C(5)—N(5)−85 (6)C(23)—N(14)—C(29)—C(24)1.6 (5)
C(5)—W(1)—C(8)—N(8)103 (13)C(23)—N(14)—C(29)—C(28)−174.7 (5)
C(8)—W(1)—C(5)—N(5)95 (6)C(29)—N(14)—C(23)—N(13)−1.8 (5)
C(6)—W(1)—C(7)—N(7)124 (11)N(9)—C(10)—C(11)—C(12)178.2 (6)
C(7)—W(1)—C(6)—N(6)−48 (5)N(9)—C(10)—C(15)—N(10)−0.9 (6)
C(6)—W(1)—C(8)—N(8)27 (13)N(9)—C(10)—C(15)—C(14)−179.6 (6)
C(8)—W(1)—C(6)—N(6)164 (5)C(11)—C(10)—C(15)—N(10)175.5 (5)
C(7)—W(1)—C(8)—N(8)−77 (13)C(11)—C(10)—C(15)—C(14)−3.2 (10)
C(8)—W(1)—C(7)—N(7)−132 (11)C(15)—C(10)—C(11)—C(12)2.7 (9)
N(2)—Cu(2)—N(2)i—C(2)i−7.9 (13)C(10)—C(11)—C(12)—C(13)−1.5 (11)
N(2)i—Cu(2)—N(2)—C(2)−7.9 (13)C(11)—C(12)—C(13)—C(14)0.6 (13)
N(2)—Cu(2)—N(9)—C(9)33.0 (4)C(12)—C(13)—C(14)—C(15)−0.8 (14)
N(2)—Cu(2)—N(9)—C(10)−143.5 (4)C(13)—C(14)—C(15)—N(10)−176.3 (7)
N(9)—Cu(2)—N(2)—C(2)−109.8 (10)C(13)—C(14)—C(15)—C(10)2.1 (12)
N(2)—Cu(2)—N(9)i—C(9)i−131.1 (4)N(11)—C(17)—C(18)—C(19)−179.7 (5)
N(2)—Cu(2)—N(9)i—C(10)i52.3 (4)N(11)—C(17)—C(22)—N(12)1.3 (5)
N(9)i—Cu(2)—N(2)—C(2)93.9 (10)N(11)—C(17)—C(22)—C(21)179.7 (5)
N(2)i—Cu(2)—N(9)—C(9)−131.1 (4)C(18)—C(17)—C(22)—N(12)−179.6 (4)
N(2)i—Cu(2)—N(9)—C(10)52.3 (4)C(18)—C(17)—C(22)—C(21)−1.3 (8)
N(9)—Cu(2)—N(2)i—C(2)i93.9 (10)C(22)—C(17)—C(18)—C(19)1.4 (8)
N(2)i—Cu(2)—N(9)i—C(9)i33.0 (4)C(17)—C(18)—C(19)—C(20)−0.5 (10)
N(2)i—Cu(2)—N(9)i—C(10)i−143.5 (4)C(18)—C(19)—C(20)—C(21)−0.6 (11)
N(9)i—Cu(2)—N(2)i—C(2)i−109.8 (10)C(19)—C(20)—C(21)—C(22)0.8 (13)
N(9)—Cu(2)—N(9)i—C(9)i131.1 (4)C(20)—C(21)—C(22)—N(12)178.0 (7)
N(9)—Cu(2)—N(9)i—C(10)i−45.5 (6)C(20)—C(21)—C(22)—C(17)0.1 (8)
N(9)i—Cu(2)—N(9)—C(9)131.1 (4)N(13)—C(24)—C(25)—C(26)−175.5 (4)
N(9)i—Cu(2)—N(9)—C(10)−45.5 (6)N(13)—C(24)—C(29)—N(14)−1.0 (4)
N(1)—Cu(1)—N(3)ii—C(3)ii7(4)N(13)—C(24)—C(29)—C(28)175.8 (4)
N(3)ii—Cu(1)—N(1)—C(1)5(3)C(25)—C(24)—C(29)—N(14)−177.8 (4)
N(1)—Cu(1)—N(4)iii—C(4)iii−77 (2)C(25)—C(24)—C(29)—C(28)−0.9 (6)
N(4)iii—Cu(1)—N(1)—C(1)178 (2)C(29)—C(24)—C(25)—C(26)0.3 (6)
N(1)—Cu(1)—N(11)—C(16)119.2 (3)C(24)—C(25)—C(26)—C(27)−0.3 (6)
N(1)—Cu(1)—N(11)—C(17)−60.3 (3)C(25)—C(26)—C(27)—C(28)0.9 (8)
N(11)—Cu(1)—N(1)—C(1)84 (2)C(26)—C(27)—C(28)—C(29)−1.4 (8)
N(1)—Cu(1)—N(13)—C(23)110.0 (3)C(27)—C(28)—C(29)—N(14)177.3 (5)
N(1)—Cu(1)—N(13)—C(24)−68.3 (3)C(27)—C(28)—C(29)—C(24)1.5 (7)

Symmetry codes: (i) −x, y, −z+1/2; (ii) x, y+1, z; (iii) −x+1/2, y+1/2, −z+1/2; (iv) x, −y+1, z−1/2; (v) x, −y+2, z+1/2; (vi) x, −y+2, z−1/2; (vii) −x+1/2, −y+3/2, −z; (viii) x, −y+1, z+1/2; (ix) −x, −y+1, −z+1; (x) −x+1/2, −y+5/2, −z; (xi) −x, y+1, −z+1/2; (xii) −x, y−1, −z+1/2; (xiii) x, y−1, z; (xiv) −x+1/2, y−1/2, −z+1/2.

Hydrogen-bond geometry (Å, °)

D—H···AD—HH···AD···AD—H···A
O(1)—H(1)···N(6)1.05 (12)2.20 (12)3.178 (7)154 (10)
N(10)—H(10N)···N(5)viii0.861.972.802 (5)163
N(12)—H(12N)···N(8)v0.862.042.888 (5)169
N(14)—H(14N)···N(7)vi0.862.182.973 (5)154

Symmetry codes: (viii) x, −y+1, z+1/2; (v) x, −y+2, z+1/2; (vi) x, −y+2, z−1/2.

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: PK2226).

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