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Acta Crystallogr Sect E Struct Rep Online. 2008 January 1; 64(Pt 1): i2.
Published online 2007 December 6. doi:  10.1107/S1600536807063416
PMCID: PMC2914880

Dy8SnS13.61O0.39 from single-crystal data

Abstract

Crystals of the title dysprosium tin sulfide oxide, Dy8SnS13S1−xOx [x = 0.39 (4)], were obtained unintentionally from the Dy–Sn–S system. A statistical mixture of sulfur and oxygen was assumed for one position in the structure. S and O atoms surround each of the eight symmetrically non-equivalent dysprosium atoms. The Sn atoms are located in tetra­hedral surroundings of sulfur atoms. Trigonal prisms and tetra­hedra are connected to each other by their edges. All atoms are situated in mirror planes.

Related literature

For previous structures with a statistical mixture of sulfur and oxygen, see: Besançon et al. (1973 [triangle]); Schleid (1991 [triangle]).

Experimental

Crystal data

  • Dy8SnS13.61O0.39
  • M r = 1861.27
  • Orthorhombic, An external file that holds a picture, illustration, etc.
Object name is e-64-000i2-efi1.jpg
  • a = 3.7822 (8) Å
  • b = 23.620 (5) Å
  • c = 21.271 (4) Å
  • V = 1900.3 (7) Å3
  • Z = 4
  • Mo Kα radiation
  • μ = 33.80 mm−1
  • T = 293 (2) K
  • 0.14 × 0.01 × 0.01 mm

Data collection

  • KUMA KM-4 CCD area-detector diffractometer
  • Absorption correction: numerical (CrysAlis; Oxford Diffraction, 2007 [triangle]) T min = 0.104, T max = 0.716
  • 11655 measured reflections
  • 2287 independent reflections
  • 1910 reflections with I > 2σ(I)
  • R int = 0.049

Refinement

  • R[F 2 > 2σ(F 2)] = 0.026
  • wR(F 2) = 0.038
  • S = 0.89
  • 2287 reflections
  • 141 parameters
  • 1 restraint
  • Δρmax = 3.05 e Å−3
  • Δρmin = −1.56 e Å−3
  • Absolute structure: Flack (1983), 1089 Friedel pairs
  • Flack parameter: 0.0 (2)

Data collection: CrysAlis CCD (Oxford Diffraction, 2007 [triangle]); cell refinement: CrysAlis RED (Oxford Diffraction, 2007 [triangle]); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997 [triangle]); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997 [triangle]); molecular graphics: DIAMOND (Brandenburg, 2005 [triangle]); software used to prepare material for publication: publCIF (Westrip, 2007 [triangle]) and PLATON (Spek, 2003 [triangle]).

Supplementary Material

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536807063416/pk2066sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536807063416/pk2066Isup2.hkl

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

supplementary crystallographic information

Comment

An attempt to synthesize Dy2SnS5, a compound with the La2SnS5 type structure was unsuccessful, resulting in a multiphase product. However, the formation of the new compound, Dy8SnS13S1 - xOx (x = 0.39 (4)) was achieved. The structure of this compound was investigated by means of single-crystal X-ray diffraction. In the initial stage of refinement, the composition Dy8SnS14 was assumed. However, unusually short Dy2—S14 (2.399 (5) Å) and Dy3—S14 (2.508 (7) Å) distances and a large value for the displacement parameter of S14 were observed. To complete the refinement, a statistical mixture (S and O) was assumed at the site of S14. Refinement of this model reduced the unusual displacement parameter to a physically reasonable value. The final composition was Dy8SnS13S1 - xOx (x = 0.39 (4)). The values of the Dy2—S14 (2.399 (5) Å) and Dy3—S14 (2.508 (7) Å) distances are intermediate between the Dy—O (2.220–2.264 Å) and Dy–S (2.704–2.742 Å) distances in Dy2OS2 (Schleid, 1991). A similar substitution of S by O in one position has also been observed in the structure of the La10S14S1 - xOx (x≈ 1/2) compound (Besançon et al., 1973).

The unit cell and coordination polyhedra of the Dy and Sn atoms in the structure of the Dy8SnS14 - xOx (x = 0.39 (4)) compound are shown in Fig. 1. Sulfur and oxygen atoms surround each of eight symmetrically non-equivalent dysprosium atoms. However, only one mono-capped trigonal prism is evident (Dy1) along with seven bi-capped trigonal prisms around the remaining Dy atoms. The Sn atoms are located in tetrahedral surroundings of sulfur atoms. Trigonal prisms and tetrahedra are connected to each other by edges.

Experimental

Single crystals of the title compound were grown by fusion of the elemental constituents (Alfa Aesar; purity > 99.9%wt) in evacuated silica ampoules. The ampoule was heated in a tube furnace with a heating rate of 30 K/h to 1420 K and kept at this temperature for 4 h. It was then cooled down slowly (10 K/h) to 870 K and annealed at this temperature for further 240 h and finally quenched in cold water. The product was a brown-coloured compact alloy containing red crystals with a prismatic habit and maximal lengths of 0.2 mm. An EDAX PV9800 microanalyser was used for the confirmation of the composition of the Dy, Sn and S in the crystal. The content of oxygen (<2%) was out of the limit of the microanalyser.

Refinement

A statistical mixture of the sulfur and oxygen was assumed in the refinement with the same anisotropic displacement parameters for the S14 and O14 atoms. The space group Cmc21 was confirmed with PLATON (Spek, 2003).

Figures

Fig. 1.
The structure of Dy8SnS13.61O0.39 viewed down the a axis. Displacement ellipsoids are shown at the 50% probability level.

Crystal data

Dy8Sn1S13.61O0.39F000 = 3196
Mr = 1861.27Dx = 6.506 Mg m3
Orthorhombic, Cmc21Mo Kα radiation λ = 0.71073 Å
Hall symbol: C 2c -2Cell parameters from 1910 reflections
a = 3.7822 (8) Åθ = 2.6–26.7º
b = 23.620 (5) ŵ = 33.80 mm1
c = 21.271 (4) ÅT = 293 (2) K
V = 1900.3 (7) Å3Needle, red
Z = 40.14 × 0.01 × 0.01 mm

Data collection

KUMA KM-4 with CCD area-detector diffractometer2287 independent reflections
Radiation source: fine-focus sealed tube1910 reflections with I > 2σ(I)
Monochromator: graphiteRint = 0.049
Detector resolution: 1024x1024 with blocks 2x2, 33.133pixel/mm pixels mm-1θmax = 26.7º
T = 293(2) Kθmin = 2.6º
ω–scanh = −4→4
Absorption correction: numerical(CrysAlis; Oxford Diffraction, 2007)k = −29→29
Tmin = 0.104, Tmax = 0.716l = −26→26
11655 measured reflections

Refinement

Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: full  w = 1/[σ2(Fo2) + (0.0128P)2] where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.026(Δ/σ)max = 0.001
wR(F2) = 0.038Δρmax = 3.05 e Å3
S = 0.89Δρmin = −1.56 e Å3
2287 reflectionsExtinction correction: none
141 parametersAbsolute structure: Flack (1983), 1089 Friedel pairs
1 restraintFlack parameter: 0.0 (2)
Primary atom site location: structure-invariant direct methods

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 > 2σ(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*/UeqOcc. (<1)
Dy10.00000.69122 (4)0.08524 (3)0.0086 (2)
Dy20.00000.44849 (4)0.24158 (5)0.0242 (3)
Dy30.00000.10373 (4)0.23391 (4)0.0132 (2)
Dy40.00000.04543 (4)0.40541 (5)0.0125 (2)
Dy50.00000.85422 (4)0.07459 (5)0.0106 (2)
Dy60.00000.27636 (4)0.24724 (4)0.0100 (2)
Dy70.00000.37415 (4)0.41648 (5)0.0109 (2)
Dy80.50000.52208 (3)0.07589 (4)0.01244 (19)
Sn10.00000.70904 (6)0.40908 (8)0.0076 (2)
S10.00000.85740 (18)0.2105 (2)0.0088 (11)
S20.50000.43628 (19)0.3487 (2)0.0100 (10)
S30.50000.7734 (2)0.1121 (2)0.0089 (10)
S40.00000.48205 (18)0.4751 (2)0.0086 (9)
S50.00000.55462 (18)0.3115 (2)0.0100 (10)
S60.50000.63430 (18)0.0139 (2)0.0084 (10)
S70.00000.4362 (2)0.1072 (2)0.0121 (11)
S80.00000.58602 (18)0.13619 (19)0.0105 (9)
S90.50000.7460 (2)0.4772 (2)0.0141 (10)
S100.00000.1733 (2)0.3409 (2)0.0169 (10)
S110.00000.69522 (18)0.21604 (19)0.0079 (9)
S120.00000.6207 (2)0.4722 (2)0.0112 (10)
S130.00000.80025 (18)0.3496 (2)0.0096 (9)
O140.00000.0010 (3)0.2040 (4)0.034 (3)0.39 (4)
S140.00000.0010 (3)0.2040 (4)0.034 (3)0.61 (4)

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Dy10.0068 (4)0.0089 (5)0.0101 (5)0.0000.000−0.0003 (4)
Dy20.0243 (5)0.0308 (6)0.0174 (7)0.0000.000−0.0128 (5)
Dy30.0077 (4)0.0231 (5)0.0089 (5)0.0000.0000.0020 (4)
Dy40.0095 (5)0.0173 (5)0.0106 (5)0.0000.0000.0007 (4)
Dy50.0062 (4)0.0107 (4)0.0149 (5)0.0000.0000.0034 (4)
Dy60.0069 (4)0.0122 (4)0.0110 (5)0.0000.0000.0010 (4)
Dy70.0083 (4)0.0162 (5)0.0083 (5)0.0000.000−0.0014 (4)
Dy80.0062 (4)0.0104 (4)0.0207 (5)0.0000.000−0.0021 (4)
Sn10.0069 (4)0.0080 (5)0.0079 (5)0.0000.0000.0016 (4)
S10.012 (3)0.010 (2)0.005 (3)0.0000.000−0.0009 (18)
S20.007 (2)0.013 (2)0.010 (2)0.0000.000−0.004 (2)
S30.006 (2)0.010 (2)0.010 (3)0.0000.000−0.002 (2)
S40.008 (2)0.008 (2)0.010 (2)0.0000.0000.0019 (18)
S50.009 (2)0.014 (2)0.006 (2)0.0000.0000.0020 (17)
S60.008 (2)0.009 (2)0.008 (2)0.0000.0000.0006 (16)
S70.008 (2)0.014 (2)0.014 (3)0.0000.000−0.006 (2)
S80.011 (2)0.012 (2)0.009 (2)0.0000.000−0.0014 (16)
S90.009 (2)0.021 (3)0.013 (2)0.0000.000−0.0090 (18)
S100.009 (2)0.029 (3)0.012 (2)0.0000.000−0.011 (2)
S110.010 (2)0.007 (2)0.007 (2)0.0000.0000.0045 (17)
S120.013 (2)0.012 (2)0.009 (2)0.0000.0000.001 (2)
S130.013 (2)0.008 (2)0.008 (2)0.0000.0000.0007 (18)
O140.023 (4)0.022 (5)0.056 (6)0.0000.000−0.004 (4)
S140.023 (4)0.022 (5)0.056 (6)0.0000.000−0.004 (4)

Geometric parameters (Å, °)

Dy1—S82.711 (4)Dy7—S13vii2.940 (3)
Dy1—S9i2.735 (5)Dy7—S13viii2.940 (3)
Dy1—S32.769 (3)Dy7—Dy7ii3.7822 (8)
Dy1—S3ii2.769 (3)Dy7—Dy7iii3.7822 (8)
Dy1—S6ii2.772 (3)Dy7—Dy1xii3.9078 (15)
Dy1—S62.772 (3)Dy8—S8iii2.739 (3)
Dy1—S112.784 (4)Dy8—S82.739 (3)
Dy1—Dy1ii3.7822 (8)Dy8—S14v2.770 (8)
Dy1—Dy1iii3.7822 (8)Dy8—O14v2.770 (8)
Dy1—Dy53.8567 (14)Dy8—S72.852 (4)
Dy1—Dy7iv3.9078 (15)Dy8—S7iii2.852 (4)
Dy2—S14v2.399 (5)Dy8—S4iv2.861 (3)
Dy2—O14v2.399 (5)Dy8—S4xiii2.861 (3)
Dy2—S14vi2.399 (5)Dy8—S62.960 (4)
Dy2—O14vi2.399 (5)Dy8—Dy8ii3.7822 (8)
Dy2—S72.873 (5)Dy8—Dy8iii3.7822 (8)
Dy2—S52.914 (5)Dy8—Dy3v3.8753 (14)
Dy2—S1vii2.940 (3)Sn1—S122.481 (5)
Dy2—S1viii2.940 (3)Sn1—S132.498 (5)
Dy2—S22.976 (4)Sn1—S10vi2.529 (3)
Dy2—S2ii2.976 (4)Sn1—S10v2.529 (3)
Dy2—Dy2ii3.7822 (8)Sn1—S92.537 (3)
Dy2—Dy2iii3.7822 (8)Sn1—S9ii2.537 (3)
Dy3—O142.508 (7)S1—Dy6vi2.802 (3)
Dy3—S5viii2.765 (3)S1—Dy6v2.802 (3)
Dy3—S5vii2.765 (3)S1—Dy2v2.940 (3)
Dy3—S102.807 (5)S1—Dy2vi2.940 (3)
Dy3—S8vii2.841 (3)S2—Dy7iii2.794 (4)
Dy3—S8viii2.841 (3)S2—Dy4v2.846 (5)
Dy3—S11viii2.897 (3)S2—Dy2iii2.976 (4)
Dy3—S11vii2.897 (3)S3—Dy1iii2.769 (3)
Dy3—Dy3ii3.7822 (8)S3—Dy5iii2.803 (4)
Dy3—Dy3iii3.7822 (8)S3—Dy6v2.876 (5)
Dy3—Dy8vii3.8753 (14)S4—Dy4v2.831 (3)
Dy4—S5vii2.760 (3)S4—Dy4vi2.831 (3)
Dy4—S5viii2.760 (3)S4—Dy8xi2.861 (3)
Dy4—S4viii2.831 (3)S4—Dy8xii2.861 (3)
Dy4—S4vii2.831 (3)S5—Dy4v2.760 (3)
Dy4—S2vii2.846 (5)S5—Dy4vi2.760 (3)
Dy4—S12viii2.960 (4)S5—Dy3vi2.765 (3)
Dy4—S12vii2.960 (4)S5—Dy3v2.765 (3)
Dy4—Dy4iii3.7822 (8)S6—Dy1iii2.772 (3)
Dy4—Dy4ii3.7822 (8)S6—Dy7iv2.813 (3)
Dy4—Dy8ix3.9612 (17)S6—Dy7xiii2.813 (3)
Dy5—S7v2.794 (4)S7—Dy5vii2.794 (4)
Dy5—S7vi2.794 (4)S7—Dy5viii2.794 (4)
Dy5—S32.803 (4)S7—Dy8ii2.852 (4)
Dy5—S3ii2.803 (4)S8—Dy8ii2.739 (3)
Dy5—S12.892 (5)S8—Dy3v2.841 (3)
Dy5—S12x2.944 (4)S8—Dy3vi2.841 (3)
Dy5—S12i2.944 (4)S9—Sn1iii2.537 (3)
Dy5—S9i3.145 (5)S9—Dy1xiv2.735 (5)
Dy5—Dy5ii3.7822 (8)S9—Dy5xiv3.145 (5)
Dy5—Dy5iii3.7822 (8)S10—Sn1viii2.529 (3)
Dy5—Dy8vi3.9649 (15)S10—Sn1vii2.529 (3)
Dy6—S11vii2.773 (3)S11—Dy6v2.773 (3)
Dy6—S11viii2.773 (3)S11—Dy6vi2.773 (3)
Dy6—S1viii2.802 (3)S11—Dy3vi2.897 (3)
Dy6—S1vii2.802 (3)S11—Dy3v2.897 (3)
Dy6—S3vii2.876 (5)S12—Dy5xiv2.944 (4)
Dy6—S13viii2.939 (3)S12—Dy5xv2.944 (4)
Dy6—S13vii2.939 (3)S12—Dy4vi2.960 (4)
Dy6—S103.145 (5)S12—Dy4v2.960 (4)
Dy6—Dy6iii3.7822 (8)S13—Dy6vi2.939 (3)
Dy6—Dy6ii3.7822 (8)S13—Dy6v2.939 (3)
Dy7—S22.794 (4)S13—Dy7v2.940 (3)
Dy7—S2ii2.794 (4)S13—Dy7vi2.940 (3)
Dy7—S6xi2.813 (3)O14—Dy2vii2.399 (5)
Dy7—S6xii2.813 (3)O14—Dy2viii2.399 (5)
Dy7—S42.837 (5)O14—Dy8vii2.770 (8)
S8—Dy1—S9i146.41 (14)S11vii—Dy6—S1viii149.95 (14)
S8—Dy1—S3124.06 (10)S11viii—Dy6—S1viii86.85 (10)
S9i—Dy1—S378.05 (13)S11vii—Dy6—S1vii86.85 (9)
S8—Dy1—S3ii124.06 (10)S11viii—Dy6—S1vii149.95 (14)
S9i—Dy1—S3ii78.05 (13)S1viii—Dy6—S1vii84.89 (12)
S3—Dy1—S3ii86.14 (13)S11vii—Dy6—S3vii75.16 (11)
S8—Dy1—S6ii76.95 (11)S11viii—Dy6—S3vii75.16 (11)
S9i—Dy1—S6ii78.66 (12)S1viii—Dy6—S3vii74.79 (12)
S3—Dy1—S6ii156.70 (14)S1vii—Dy6—S3vii74.79 (12)
S3ii—Dy1—S6ii89.24 (10)S11vii—Dy6—S13viii138.49 (12)
S8—Dy1—S676.95 (11)S11viii—Dy6—S13viii82.60 (10)
S9i—Dy1—S678.66 (12)S1viii—Dy6—S13viii68.99 (11)
S3—Dy1—S689.24 (10)S1vii—Dy6—S13viii120.66 (12)
S3ii—Dy1—S6156.70 (14)S3vii—Dy6—S13viii138.20 (6)
S6ii—Dy1—S686.02 (13)S11vii—Dy6—S13vii82.60 (10)
S8—Dy1—S1168.38 (12)S11viii—Dy6—S13vii138.49 (12)
S9i—Dy1—S11145.21 (13)S1viii—Dy6—S13vii120.66 (12)
S3—Dy1—S1176.72 (12)S1vii—Dy6—S13vii68.99 (11)
S3ii—Dy1—S1176.72 (12)S3vii—Dy6—S13vii138.20 (6)
S6ii—Dy1—S11124.29 (10)S13viii—Dy6—S13vii80.09 (11)
S6—Dy1—S11124.29 (10)S11vii—Dy6—S1067.46 (10)
S8—Dy1—Dy1ii90.0S11viii—Dy6—S1067.46 (10)
S9i—Dy1—Dy1ii90.0S1viii—Dy6—S10134.86 (8)
S3—Dy1—Dy1ii133.07 (7)S1vii—Dy6—S10134.86 (8)
S3ii—Dy1—Dy1ii46.93 (7)S3vii—Dy6—S10127.89 (13)
S6ii—Dy1—Dy1ii46.99 (6)S13viii—Dy6—S1071.30 (10)
S6—Dy1—Dy1ii133.01 (6)S13vii—Dy6—S1071.30 (10)
S11—Dy1—Dy1ii90.0S11vii—Dy6—Dy6iii133.00 (6)
S8—Dy1—Dy1iii90.0S11viii—Dy6—Dy6iii47.00 (6)
S9i—Dy1—Dy1iii90.0S1viii—Dy6—Dy6iii47.55 (6)
S3—Dy1—Dy1iii46.93 (7)S1vii—Dy6—Dy6iii132.45 (6)
S3ii—Dy1—Dy1iii133.07 (7)S3vii—Dy6—Dy6iii90.0
S6ii—Dy1—Dy1iii133.01 (6)S13viii—Dy6—Dy6iii49.95 (5)
S6—Dy1—Dy1iii46.99 (6)S13vii—Dy6—Dy6iii130.05 (5)
S11—Dy1—Dy1iii90.0S10—Dy6—Dy6iii90.0
Dy1ii—Dy1—Dy1iii180.00 (5)S11vii—Dy6—Dy6ii47.00 (6)
S8—Dy1—Dy5159.81 (9)S11viii—Dy6—Dy6ii133.00 (6)
S9i—Dy1—Dy553.78 (10)S1viii—Dy6—Dy6ii132.45 (6)
S3—Dy1—Dy546.56 (8)S1vii—Dy6—Dy6ii47.55 (6)
S3ii—Dy1—Dy546.56 (8)S3vii—Dy6—Dy6ii90.0
S6ii—Dy1—Dy5116.87 (9)S13viii—Dy6—Dy6ii130.05 (5)
S6—Dy1—Dy5116.87 (9)S13vii—Dy6—Dy6ii49.95 (5)
S11—Dy1—Dy591.43 (9)S10—Dy6—Dy6ii90.0
Dy1ii—Dy1—Dy590.0Dy6iii—Dy6—Dy6ii180.00 (5)
Dy1iii—Dy1—Dy590.0S2—Dy7—S2ii85.20 (14)
S8—Dy1—Dy7iv90.29 (9)S2—Dy7—S6xi87.83 (11)
S9i—Dy1—Dy7iv56.12 (10)S2ii—Dy7—S6xi150.73 (13)
S3—Dy1—Dy7iv117.79 (10)S2—Dy7—S6xii150.73 (13)
S3ii—Dy1—Dy7iv117.79 (10)S2ii—Dy7—S6xii87.83 (11)
S6ii—Dy1—Dy7iv46.02 (7)S6xi—Dy7—S6xii84.49 (13)
S6—Dy1—Dy7iv46.02 (7)S2—Dy7—S475.80 (11)
S11—Dy1—Dy7iv158.67 (9)S2ii—Dy7—S475.80 (11)
Dy1ii—Dy1—Dy7iv90.0S6xi—Dy7—S474.93 (11)
Dy1iii—Dy1—Dy7iv90.0S6xii—Dy7—S474.93 (11)
Dy5—Dy1—Dy7iv109.91 (3)S2—Dy7—S13vii119.86 (13)
S14v—Dy2—O14v0.0 (5)S2ii—Dy7—S13vii68.11 (12)
S14v—Dy2—S14vi104.1 (3)S6xi—Dy7—S13vii138.30 (12)
O14v—Dy2—S14vi104.1 (3)S6xii—Dy7—S13vii83.21 (10)
S14v—Dy2—O14vi104.1 (3)S4—Dy7—S13vii138.23 (6)
O14v—Dy2—O14vi104.1 (3)S2—Dy7—S13viii68.11 (12)
S14vi—Dy2—O14vi0.0 (4)S2ii—Dy7—S13viii119.86 (13)
S14v—Dy2—S773.79 (19)S6xi—Dy7—S13viii83.21 (10)
O14v—Dy2—S773.79 (19)S6xii—Dy7—S13viii138.30 (12)
S14vi—Dy2—S773.79 (19)S4—Dy7—S13viii138.23 (6)
O14vi—Dy2—S773.79 (19)S13vii—Dy7—S13viii80.06 (11)
S14v—Dy2—S574.03 (17)S2—Dy7—Dy7ii132.60 (7)
O14v—Dy2—S574.03 (17)S2ii—Dy7—Dy7ii47.40 (7)
S14vi—Dy2—S574.03 (17)S6xi—Dy7—Dy7ii132.25 (6)
O14vi—Dy2—S574.03 (17)S6xii—Dy7—Dy7ii47.75 (6)
S7—Dy2—S5126.46 (14)S4—Dy7—Dy7ii90.0
S14v—Dy2—S1vii144.2 (2)S13vii—Dy7—Dy7ii49.97 (6)
O14v—Dy2—S1vii144.2 (2)S13viii—Dy7—Dy7ii130.03 (6)
S14vi—Dy2—S1vii78.26 (16)S2—Dy7—Dy7iii47.40 (7)
O14vi—Dy2—S1vii78.26 (16)S2ii—Dy7—Dy7iii132.60 (7)
S7—Dy2—S1vii72.68 (12)S6xi—Dy7—Dy7iii47.75 (6)
S5—Dy2—S1vii138.10 (7)S6xii—Dy7—Dy7iii132.25 (6)
S14v—Dy2—S1viii78.26 (16)S4—Dy7—Dy7iii90.0
O14v—Dy2—S1viii78.26 (16)S13vii—Dy7—Dy7iii130.03 (6)
S14vi—Dy2—S1viii144.2 (2)S13viii—Dy7—Dy7iii49.97 (6)
O14vi—Dy2—S1viii144.2 (2)Dy7ii—Dy7—Dy7iii180.00 (8)
S7—Dy2—S1viii72.68 (12)S2—Dy7—Dy1xii132.94 (8)
S5—Dy2—S1viii138.10 (7)S2ii—Dy7—Dy1xii132.94 (8)
S1vii—Dy2—S1viii80.07 (11)S6xi—Dy7—Dy1xii45.18 (7)
S14v—Dy2—S278.71 (18)S6xii—Dy7—Dy1xii45.18 (7)
O14v—Dy2—S278.71 (18)S4—Dy7—Dy1xii87.21 (9)
S14vi—Dy2—S2143.7 (2)S13vii—Dy7—Dy1xii102.10 (8)
O14vi—Dy2—S2143.7 (2)S13viii—Dy7—Dy1xii102.10 (8)
S7—Dy2—S2138.79 (7)Dy7ii—Dy7—Dy1xii90.0
S5—Dy2—S272.10 (11)Dy7iii—Dy7—Dy1xii90.0
S1vii—Dy2—S2120.68 (12)S8iii—Dy8—S887.33 (13)
S1viii—Dy2—S272.10 (11)S8iii—Dy8—S14v68.79 (14)
S14v—Dy2—S2ii143.7 (2)S8—Dy8—S14v68.79 (14)
O14v—Dy2—S2ii143.7 (2)S8iii—Dy8—O14v68.79 (14)
S14vi—Dy2—S2ii78.71 (18)S8—Dy8—O14v68.79 (14)
O14vi—Dy2—S2ii78.71 (18)S14v—Dy8—O14v0.0 (3)
S7—Dy2—S2ii138.79 (7)S8iii—Dy8—S7137.78 (12)
S5—Dy2—S2ii72.10 (11)S8—Dy8—S779.92 (11)
S1vii—Dy2—S2ii72.10 (11)S14v—Dy8—S769.06 (15)
S1viii—Dy2—S2ii120.68 (12)O14v—Dy8—S769.06 (15)
S2—Dy2—S2ii78.91 (12)S8iii—Dy8—S7iii79.92 (11)
S14v—Dy2—Dy2ii142.03 (14)S8—Dy8—S7iii137.78 (12)
O14v—Dy2—Dy2ii142.03 (14)S14v—Dy8—S7iii69.06 (15)
S14vi—Dy2—Dy2ii37.97 (14)O14v—Dy8—S7iii69.06 (15)
O14vi—Dy2—Dy2ii37.97 (14)S7—Dy8—S7iii83.07 (13)
S7—Dy2—Dy2ii90.0S8iii—Dy8—S4iv145.71 (13)
S5—Dy2—Dy2ii90.0S8—Dy8—S4iv85.03 (10)
S1vii—Dy2—Dy2ii49.97 (6)S14v—Dy8—S4iv136.99 (8)
S1viii—Dy2—Dy2ii130.03 (6)O14v—Dy8—S4iv136.99 (8)
S2—Dy2—Dy2ii129.46 (6)S7—Dy8—S4iv73.29 (12)
S2ii—Dy2—Dy2ii50.54 (6)S7iii—Dy8—S4iv126.09 (13)
S14v—Dy2—Dy2iii37.97 (14)S8iii—Dy8—S4xiii85.03 (10)
O14v—Dy2—Dy2iii37.97 (14)S8—Dy8—S4xiii145.71 (13)
S14vi—Dy2—Dy2iii142.03 (14)S14v—Dy8—S4xiii136.99 (8)
O14vi—Dy2—Dy2iii142.03 (14)O14v—Dy8—S4xiii136.99 (8)
S7—Dy2—Dy2iii90.0S7—Dy8—S4xiii126.09 (13)
S5—Dy2—Dy2iii90.0S7iii—Dy8—S4xiii73.29 (12)
S1vii—Dy2—Dy2iii130.03 (6)S4iv—Dy8—S4xiii82.77 (12)
S1viii—Dy2—Dy2iii49.97 (6)S8iii—Dy8—S673.43 (10)
S2—Dy2—Dy2iii50.54 (6)S8—Dy8—S673.43 (10)
S2ii—Dy2—Dy2iii129.46 (6)S14v—Dy8—S6126.78 (17)
Dy2ii—Dy2—Dy2iii180.00 (6)O14v—Dy8—S6126.78 (17)
O14—Dy3—S5viii75.25 (16)S7—Dy8—S6137.80 (7)
O14—Dy3—S5vii75.25 (16)S7iii—Dy8—S6137.80 (7)
S5viii—Dy3—S5vii86.32 (13)S4iv—Dy8—S672.35 (11)
O14—Dy3—S10140.5 (2)S4xiii—Dy8—S672.35 (11)
S5viii—Dy3—S1076.23 (12)S8iii—Dy8—Dy8ii133.66 (6)
S5vii—Dy3—S1076.23 (12)S8—Dy8—Dy8ii46.34 (6)
O14—Dy3—S8vii70.86 (16)S14v—Dy8—Dy8ii90.0
S5viii—Dy3—S8vii146.11 (13)O14v—Dy8—Dy8ii90.0
S5vii—Dy3—S8vii85.38 (10)S7—Dy8—Dy8ii48.47 (7)
S10—Dy3—S8vii132.79 (8)S7iii—Dy8—Dy8ii131.53 (7)
O14—Dy3—S8viii70.86 (16)S4iv—Dy8—Dy8ii48.62 (6)
S5viii—Dy3—S8viii85.38 (10)S4xiii—Dy8—Dy8ii131.38 (6)
S5vii—Dy3—S8viii146.11 (13)S6—Dy8—Dy8ii90.0
S10—Dy3—S8viii132.79 (8)S8iii—Dy8—Dy8iii46.34 (6)
S8vii—Dy3—S8viii83.46 (11)S8—Dy8—Dy8iii133.66 (6)
O14—Dy3—S11viii133.50 (11)S14v—Dy8—Dy8iii90.0
S5viii—Dy3—S11viii86.83 (9)O14v—Dy8—Dy8iii90.0
S5vii—Dy3—S11viii146.92 (13)S7—Dy8—Dy8iii131.53 (7)
S10—Dy3—S11viii70.70 (11)S7iii—Dy8—Dy8iii48.47 (7)
S8vii—Dy3—S11viii116.65 (11)S4iv—Dy8—Dy8iii131.38 (6)
S8viii—Dy3—S11viii65.12 (11)S4xiii—Dy8—Dy8iii48.62 (6)
O14—Dy3—S11vii133.50 (11)S6—Dy8—Dy8iii90.0
S5viii—Dy3—S11vii146.92 (13)Dy8ii—Dy8—Dy8iii180.0
S5vii—Dy3—S11vii86.83 (9)S8iii—Dy8—Dy3v47.11 (7)
S10—Dy3—S11vii70.70 (11)S8—Dy8—Dy3v47.11 (7)
S8vii—Dy3—S11vii65.12 (11)S14v—Dy8—Dy3v40.19 (15)
S8viii—Dy3—S11vii116.65 (11)O14v—Dy8—Dy3v40.19 (15)
S11viii—Dy3—S11vii81.52 (11)S7—Dy8—Dy3v98.71 (10)
O14—Dy3—Dy3ii90.0S7iii—Dy8—Dy3v98.71 (10)
S5viii—Dy3—Dy3ii133.16 (6)S4iv—Dy8—Dy3v131.84 (7)
S5vii—Dy3—Dy3ii46.84 (6)S4xiii—Dy8—Dy3v131.84 (7)
S10—Dy3—Dy3ii90.0S6—Dy8—Dy3v86.59 (9)
S8vii—Dy3—Dy3ii48.27 (6)Dy8ii—Dy8—Dy3v90.0
S8viii—Dy3—Dy3ii131.73 (6)Dy8iii—Dy8—Dy3v90.0
S11viii—Dy3—Dy3ii130.76 (5)S12—Sn1—S13177.64 (19)
S11vii—Dy3—Dy3ii49.24 (5)S12—Sn1—S10vi91.72 (15)
O14—Dy3—Dy3iii90.0S13—Sn1—S10vi89.85 (14)
S5viii—Dy3—Dy3iii46.84 (6)S12—Sn1—S10v91.72 (15)
S5vii—Dy3—Dy3iii133.16 (6)S13—Sn1—S10v89.85 (14)
S10—Dy3—Dy3iii90.0S10vi—Sn1—S10v96.82 (16)
S8vii—Dy3—Dy3iii131.73 (6)S12—Sn1—S988.85 (14)
S8viii—Dy3—Dy3iii48.27 (6)S13—Sn1—S989.58 (14)
S11viii—Dy3—Dy3iii49.24 (5)S10vi—Sn1—S9179.39 (19)
S11vii—Dy3—Dy3iii130.76 (5)S10v—Sn1—S983.40 (8)
Dy3ii—Dy3—Dy3iii180.00 (3)S12—Sn1—S9ii88.85 (14)
O14—Dy3—Dy8vii45.47 (18)S13—Sn1—S9ii89.58 (13)
S5viii—Dy3—Dy8vii107.98 (9)S10vi—Sn1—S9ii83.40 (8)
S5vii—Dy3—Dy8vii107.98 (9)S10v—Sn1—S9ii179.39 (19)
S10—Dy3—Dy8vii174.01 (11)S9—Sn1—S9ii96.38 (16)
S8vii—Dy3—Dy8vii44.94 (7)Dy6vi—S1—Dy6v84.89 (12)
S8viii—Dy3—Dy8vii44.94 (7)Dy6vi—S1—Dy5105.14 (12)
S11viii—Dy3—Dy8vii104.92 (9)Dy6v—S1—Dy5105.14 (12)
S11vii—Dy3—Dy8vii104.92 (8)Dy6vi—S1—Dy2v150.61 (19)
Dy3ii—Dy3—Dy8vii90.0Dy6v—S1—Dy2v90.17 (6)
Dy3iii—Dy3—Dy8vii90.0Dy5—S1—Dy2v104.12 (12)
S5vii—Dy4—S5viii86.51 (13)Dy6vi—S1—Dy2vi90.17 (6)
S5vii—Dy4—S4viii151.45 (13)Dy6v—S1—Dy2vi150.61 (19)
S5viii—Dy4—S4viii87.87 (10)Dy5—S1—Dy2vi104.12 (12)
S5vii—Dy4—S4vii87.87 (10)Dy2v—S1—Dy2vi80.07 (11)
S5viii—Dy4—S4vii151.45 (13)Dy7—S2—Dy7iii85.20 (14)
S4viii—Dy4—S4vii83.83 (12)Dy7—S2—Dy4v104.92 (13)
S5vii—Dy4—S2vii76.38 (11)Dy7iii—S2—Dy4v104.92 (13)
S5viii—Dy4—S2vii76.38 (11)Dy7—S2—Dy290.90 (5)
S4viii—Dy4—S2vii75.09 (11)Dy7iii—S2—Dy2151.17 (18)
S4vii—Dy4—S2vii75.09 (11)Dy4v—S2—Dy2103.69 (13)
S5vii—Dy4—S12viii137.58 (12)Dy7—S2—Dy2iii151.17 (18)
S5viii—Dy4—S12viii82.10 (11)Dy7iii—S2—Dy2iii90.90 (5)
S4viii—Dy4—S12viii68.88 (12)Dy4v—S2—Dy2iii103.69 (13)
S4vii—Dy4—S12viii119.56 (13)Dy2—S2—Dy2iii78.91 (12)
S2vii—Dy4—S12viii138.40 (7)Dy1—S3—Dy1iii86.14 (13)
S5vii—Dy4—S12vii82.10 (11)Dy1—S3—Dy5iii151.58 (19)
S5viii—Dy4—S12vii137.58 (12)Dy1iii—S3—Dy5iii87.60 (5)
S4viii—Dy4—S12vii119.56 (13)Dy1—S3—Dy587.60 (5)
S4vii—Dy4—S12vii68.88 (12)Dy1iii—S3—Dy5151.58 (19)
S2vii—Dy4—S12vii138.40 (7)Dy5iii—S3—Dy584.86 (13)
S12viii—Dy4—S12vii79.43 (12)Dy1—S3—Dy6v102.89 (13)
S5vii—Dy4—Dy4iii133.25 (7)Dy1iii—S3—Dy6v102.89 (13)
S5viii—Dy4—Dy4iii46.75 (7)Dy5iii—S3—Dy6v105.53 (13)
S4viii—Dy4—Dy4iii48.09 (6)Dy5—S3—Dy6v105.53 (13)
S4vii—Dy4—Dy4iii131.91 (6)Dy4v—S4—Dy4vi83.83 (12)
S2vii—Dy4—Dy4iii90.0Dy4v—S4—Dy7104.18 (12)
S12viii—Dy4—Dy4iii50.28 (6)Dy4vi—S4—Dy7104.18 (12)
S12vii—Dy4—Dy4iii129.72 (6)Dy4v—S4—Dy8xi88.21 (5)
S5vii—Dy4—Dy4ii46.75 (7)Dy4vi—S4—Dy8xi148.43 (17)
S5viii—Dy4—Dy4ii133.25 (7)Dy7—S4—Dy8xi107.38 (12)
S4viii—Dy4—Dy4ii131.91 (6)Dy4v—S4—Dy8xii148.43 (17)
S4vii—Dy4—Dy4ii48.09 (6)Dy4vi—S4—Dy8xii88.21 (5)
S2vii—Dy4—Dy4ii90.0Dy7—S4—Dy8xii107.38 (12)
S12viii—Dy4—Dy4ii129.72 (6)Dy8xi—S4—Dy8xii82.77 (12)
S12vii—Dy4—Dy4ii50.28 (6)Dy4v—S5—Dy4vi86.51 (13)
Dy4iii—Dy4—Dy4ii180.00 (5)Dy4v—S5—Dy3vi159.03 (18)
S5vii—Dy4—Dy345.15 (7)Dy4vi—S5—Dy3vi89.79 (4)
S5viii—Dy4—Dy345.15 (7)Dy4v—S5—Dy3v89.79 (4)
S4viii—Dy4—Dy3132.57 (7)Dy4vi—S5—Dy3v159.03 (18)
S4vii—Dy4—Dy3132.57 (7)Dy3vi—S5—Dy3v86.32 (13)
S2vii—Dy4—Dy385.62 (10)Dy4v—S5—Dy2107.56 (12)
S12viii—Dy4—Dy3103.71 (10)Dy4vi—S5—Dy2107.56 (12)
S12vii—Dy4—Dy3103.71 (10)Dy3vi—S5—Dy293.24 (12)
Dy4iii—Dy4—Dy390.0Dy3v—S5—Dy293.24 (12)
Dy4ii—Dy4—Dy390.0Dy1iii—S6—Dy186.02 (13)
S5vii—Dy4—Dy8ix133.99 (7)Dy1iii—S6—Dy7iv153.67 (17)
S5viii—Dy4—Dy8ix133.99 (7)Dy1—S6—Dy7iv88.80 (5)
S4viii—Dy4—Dy8ix46.20 (7)Dy1iii—S6—Dy7xiii88.80 (5)
S4vii—Dy4—Dy8ix46.20 (7)Dy1—S6—Dy7xiii153.67 (17)
S2vii—Dy4—Dy8ix91.32 (10)Dy7iv—S6—Dy7xiii84.49 (13)
S12viii—Dy4—Dy8ix78.60 (10)Dy1iii—S6—Dy8100.99 (12)
S12vii—Dy4—Dy8ix78.60 (10)Dy1—S6—Dy8100.99 (12)
Dy4iii—Dy4—Dy8ix90.0Dy7iv—S6—Dy8105.34 (11)
Dy4ii—Dy4—Dy8ix90.0Dy7xiii—S6—Dy8105.34 (11)
Dy3—Dy4—Dy8ix176.94 (3)Dy5vii—S7—Dy5viii85.19 (13)
S7v—Dy5—S7vi85.19 (13)Dy5vii—S7—Dy8ii89.21 (5)
S7v—Dy5—S386.84 (11)Dy5viii—S7—Dy8ii152.1 (2)
S7vi—Dy5—S3149.10 (16)Dy5vii—S7—Dy8152.1 (2)
S7v—Dy5—S3ii149.10 (16)Dy5viii—S7—Dy889.21 (5)
S7vi—Dy5—S3ii86.84 (11)Dy8ii—S7—Dy883.07 (13)
S3—Dy5—S3ii84.86 (13)Dy5vii—S7—Dy2108.48 (14)
S7v—Dy5—S174.57 (12)Dy5viii—S7—Dy2108.48 (14)
S7vi—Dy5—S174.57 (12)Dy8ii—S7—Dy299.23 (13)
S3—Dy5—S174.54 (12)Dy8—S7—Dy299.23 (13)
S3ii—Dy5—S174.54 (12)Dy1—S8—Dy8ii108.55 (12)
S7v—Dy5—S12x118.62 (13)Dy1—S8—Dy8108.55 (12)
S7vi—Dy5—S12x67.02 (12)Dy8ii—S8—Dy887.33 (13)
S3—Dy5—S12x141.31 (14)Dy1—S8—Dy3v99.06 (12)
S3ii—Dy5—S12x85.06 (11)Dy8ii—S8—Dy3v152.05 (17)
S1—Dy5—S12x137.24 (8)Dy8—S8—Dy3v87.95 (5)
S7v—Dy5—S12i67.02 (12)Dy1—S8—Dy3vi99.06 (12)
S7vi—Dy5—S12i118.62 (13)Dy8ii—S8—Dy3vi87.95 (5)
S3—Dy5—S12i85.06 (11)Dy8—S8—Dy3vi152.05 (17)
S3ii—Dy5—S12i141.31 (14)Dy3v—S8—Dy3vi83.46 (11)
S1—Dy5—S12i137.24 (8)Sn1—S9—Sn1iii96.38 (16)
S12x—Dy5—S12i79.93 (13)Sn1—S9—Dy1xiv131.79 (8)
S7v—Dy5—S9i133.23 (9)Sn1iii—S9—Dy1xiv131.79 (8)
S7vi—Dy5—S9i133.23 (9)Sn1—S9—Dy5xiv96.74 (13)
S3—Dy5—S9i71.02 (11)Sn1iii—S9—Dy5xiv96.74 (13)
S3ii—Dy5—S9i71.02 (11)Dy1xiv—S9—Dy5xiv81.66 (13)
S1—Dy5—S9i132.68 (13)Sn1viii—S10—Sn1vii96.82 (16)
S12x—Dy5—S9i70.38 (11)Sn1viii—S10—Dy3131.34 (8)
S12i—Dy5—S9i70.38 (11)Sn1vii—S10—Dy3131.34 (8)
S7v—Dy5—Dy5ii132.60 (7)Sn1viii—S10—Dy696.03 (14)
S7vi—Dy5—Dy5ii47.40 (7)Sn1vii—S10—Dy696.03 (14)
S3—Dy5—Dy5ii132.43 (7)Dy3—S10—Dy686.55 (13)
S3ii—Dy5—Dy5ii47.57 (7)Dy6v—S11—Dy6vi85.99 (12)
S1—Dy5—Dy5ii90.0Dy6v—S11—Dy1105.23 (11)
S12x—Dy5—Dy5ii50.03 (6)Dy6vi—S11—Dy1105.23 (11)
S12i—Dy5—Dy5ii129.97 (6)Dy6v—S11—Dy3vi158.35 (16)
S9i—Dy5—Dy5ii90.0Dy6vi—S11—Dy3vi92.23 (4)
S7v—Dy5—Dy5iii47.40 (7)Dy1—S11—Dy3vi96.07 (11)
S7vi—Dy5—Dy5iii132.60 (7)Dy6v—S11—Dy3v92.23 (4)
S3—Dy5—Dy5iii47.57 (7)Dy6vi—S11—Dy3v158.35 (16)
S3ii—Dy5—Dy5iii132.43 (7)Dy1—S11—Dy3v96.07 (11)
S1—Dy5—Dy5iii90.0Dy3vi—S11—Dy3v81.52 (11)
S12x—Dy5—Dy5iii129.97 (6)Sn1—S12—Dy5xiv103.38 (14)
S12i—Dy5—Dy5iii50.03 (6)Sn1—S12—Dy5xv103.38 (14)
S9i—Dy5—Dy5iii90.0Dy5xiv—S12—Dy5xv79.93 (13)
Dy5ii—Dy5—Dy5iii180.0Sn1—S12—Dy4vi104.21 (14)
S7v—Dy5—Dy1132.63 (8)Dy5xiv—S12—Dy4vi152.42 (18)
S7vi—Dy5—Dy1132.63 (8)Dy5xv—S12—Dy4vi93.75 (5)
S3—Dy5—Dy145.84 (7)Sn1—S12—Dy4v104.21 (14)
S3ii—Dy5—Dy145.84 (7)Dy5xiv—S12—Dy4v93.75 (5)
S1—Dy5—Dy188.12 (9)Dy5xv—S12—Dy4v152.42 (18)
S12x—Dy5—Dy1104.13 (10)Dy4vi—S12—Dy4v79.43 (12)
S12i—Dy5—Dy1104.13 (10)Sn1—S13—Dy6vi102.09 (12)
S9i—Dy5—Dy144.56 (9)Sn1—S13—Dy6v102.09 (12)
Dy5ii—Dy5—Dy190.0Dy6vi—S13—Dy6v80.09 (11)
Dy5iii—Dy5—Dy190.0Sn1—S13—Dy7v105.50 (12)
S7v—Dy5—Dy8vi45.99 (8)Dy6vi—S13—Dy7v152.39 (16)
S7vi—Dy5—Dy8vi45.99 (8)Dy6v—S13—Dy7v93.35 (5)
S3—Dy5—Dy8vi132.78 (8)Sn1—S13—Dy7vi105.50 (12)
S3ii—Dy5—Dy8vi132.78 (8)Dy6vi—S13—Dy7i93.35 (5)
S1—Dy5—Dy8vi88.11 (9)Dy6i—S13—Dy7i152.39 (16)
S12x—Dy5—Dy8vi78.71 (9)Dy7i—S13—Dy7i80.06 (11)
S12i—Dy5—Dy8vi78.71 (9)Dy2i—O14—Dy2i104.1 (3)
S9i—Dy5—Dy8vi139.21 (9)Dy2i—O14—Dy3114.6 (2)
Dy5ii—Dy5—Dy8vi90.0Dy2i—O14—Dy3114.6 (2)
Dy5iii—Dy5—Dy8vi90.0Dy2i—O14—Dy8i114.9 (2)
Dy1—Dy5—Dy8vi176.23 (4)Dy2i—O14—Dy8i114.9 (2)
S11vii—Dy6—S11viii85.99 (12)Dy3—O14—Dy8i94.3 (2)

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

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: PK2066).

References

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