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The combination of redox and acid sites in lanthanide sulfonate leads to a potentially multifunctional catalyst for oxidation reactions. The title lanthanide sulfonate compound, [Yb6(CH2O6S2)4O(OH)8(H2O)6]n, exhibits a novel one-dimensional columnar structure along the a direction. In the building unit of the columnar oligomer, a face-capped lanthanide octa­hedron, viz. [Ln66-O)(μ3-OH)8]8+, is found with an inter­stitial μ6-oxide group lying on an inversion centre, reports of which are rare in the literature. Adjacent hexa­meric cations are connected via two pairs of O—S—O bridges, thus forming a neutral column. The three-dimensional network is stabilized by an intricate pattern of inter­columnar hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270108033684/mx3004sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270108033684/mx3004Isup2.hkl
Contains datablock I

CCDC reference: 710747

Comment top

Polynuclear metal–hydroxo/oxo complexes are of interest not only because of their promising application as advanced materials with noteworthy spectroscopic, magnetic and catalytic properties (Zheng, 2004), but also because of their potential biological relevance. It is known that Ln–hydroxo/oxo (Ln = lanthanide) clusters are capable of catalysing the hydrolytic cleavage of phosphate diester bonds (Straeter et al., 1996) and the robust bonds of nucleic acids (Oh et al., 1996).

Simple hydrolysis of lanthanide ions often leads to unpredictable, serendipitous and ill-defined lanthanide hydroxides and oxo/hydroxides as a result of the inherent properties of the lanthanide cations (Cotton, 1991). Because of the high charge and polarizing power of the lanthanide ions, there is a strong tendency for them to hydrolyse readily in aqueous solutions. Furthermore, trivalent rare earth ions show large and variable coordination numbers and geometries with small energy differences (Bünzli, 1997). Thus, it is generally difficult to control the oligomerization of rare earth centres. Chelating ligands such as amino acids, ketonates, carboxylates and alkoxides are introduced to control the hydrolysis of the lanthanide ions and selectively incorporate them into highly organized cluster architectures (Wang et al., 1999, 2001, 2002; Ma et al., 2000; Plakatouras et al., 1994; Chen et al., 1997; Evans et al., 1998; Anwander et al., 1997).

Due to the weak coordination strength of monosulfonate ions, the coordination chemistry of the sulfonate ion has been less well investigated in comparison with other organic acidato anions such as carbonates and phosphonates (Côté & Shimizu, 2003). However, by employing disulfonates, which can provide multiple potentially chelating coordination sites, stable architectures sustained by sulfonate–metal interactions can be obtained with various dimensionalities (Cai, 2004; Li et al., 2008; Mi et al., 2007; Videnova-Adrabinska, 2007). This integration into complexes of rare earth sulfonates could produce a multifunctional catalyst, especially for oxidation reactions, considering the strong catalytic activity of the rare earth elements and the relatively strong acid character of sulfonate groups (Snejko et al., 2002; Gándara et al., 2007). Nevertheless, to the best of our knowledge, sulfonate-supported lanthanide cluster architectures have rarely [not?] been reported previously. As an extension of these studies, we herein report the unique synthesis and structure of a hexanuclear Ln–hydroxo/oxo cluster supported by methylenedisulfonate, [Yb6O(OH)8(mds)4(H2O)6]n [mds = CH2(SO3)2], (I). As a relatively strong acid, sulfonates could accordingly react easily with metal oxides. Hence, instead of hydrolysis of the lanthanide ion with assistance of the ligand, hydrothermal reaction of mdsH2 and Yb2O3 at a proper ratio results in acidolysis products, yielding colourless prism-like crystals of compound (I).

X-ray structure analysis reveals that (I) is composed of an unusual hexanuclear cation, [Yb66-O)(µ3-OH)8(H2O)6]8+, and methylenedisulfonate anions (Fig. 1). The hexameric cation is based on a slightly distorted Yb6 octahedron, which is sustained by a µ6-oxo ligand, O1, lying on an inversion centre. Each Yb3 triangular face is further capped by a µ3-hydroxo ligand. All bond lengths are comparable to those in {[(DMF)16Yb66-O)(µ3-OH)8(µ-CN)Pd (µ-CN)(CN)2]6+}n [DMF = ?] with a similar hexa-metal core [Yb—O (interstitial O atom): 2.413 (1)–2.450 (1) Å; Yb—O (OH- O atom): 2.270 (7)–2.405 (7) Å] (Liu, et al., 1998), which is a cyanide-bridged chain polymer. The Yb3+ cations in the asymmetric unit of (I) (Yb1, Yb2 and Yb3 in Fig. 1) are eight-coordinate. In addition to one interstitial and four hydroxyl O atoms, Yb1 and Yb2 are each chelated by an mds ligand using two sulfonate O atoms, and the remaining eighth coordination positions are occupied by a water O atom (O18) and a sulfonate O atom [O7ii, symmetry code (ii): 1+x, y, z], respectively. Yb3 is further surrounded by two coordinate water O atoms (O19 and O20) and one sulfonate O atom [O13iv, symmetry code (iv): 2-x, 1-y, 1-z].

Adjacent hexameric cations are bridged via two pairs of O—S—O functionalities [functional groups?] (O6—S1—O7 and O12—S3—O13) from chelating methylenedisulfonates (mds2-), thus generating a novel neutral one-dimensional columnar structure along the a direction (Fig. 2). Within the column, four intra-column hydrogen bonds are found: O4(H)···O14i, O5(H)···O12iv, O19(H)···O10vi and O20(H)···O17i [symmetry codes: (i) 1-x, 1-y, 1-z; (iv) 2-x, 1-y, 1-z; (vi) 1+x, y, z, see Table 2]. Each column has six equivalent neighbours. The three-dimensional network is stabilized by an intricate inter-column hydrogen-bond network [O2(H)···O16ii, O3(H)···O11iii, O18(H)···O16ii, O8(H)···O14v, O19(H)···O8vii and O20(H)···O17viii; symmetry codes: (ii) 1/2-x, 1/2+y, 3/2-z; (iii) 1-x, 1-y, 1-z; (v) -1/2+x, 3/2-y, 1/2+z; (vii) 1/2-x, -1/2+y, 3/2-z; (viii) x, -1+y, z, see Table 2].

In summary, compound (I) was directly synthesized via `ligand-controlled acidolysis' of lanthanide oxide and demonstrates a novel one-dimensional columnar structure. A face-capped octahedral [Ln66-O)(µ3-OH)8]8+ [unit?] with an interstitial µ6-oxo group acts as a building block of the column. Thus, compound (I) is the first lanthanide sulfonate containing a hexanuclear Ln–hydroxo/oxo cluster. The chelating multidentate ligand, methylenedisulfonate, is crucial in the synthesis and formation of compound (I). Because methylenedisulfonic acid is a relatively strong acid, it is possible to synthesize the Ln–hydroxo/oxo cluster via acidolysis of lanthanide oxide. In addition, the chelation of methylenedisulfonate to the Yb cation stabilizes the hexamer cluster. The three-dimensional network is formed by bridged clusters via the coordination of unchelating sulfonate O to Yb cations of neighbouring clusters, and then by intercolumnar hydrogen bonds with sulfonate O atoms acting as acceptors. In this way, a high-dimensional architecture constructed from the Ln–hydroxo/oxo cluster unit is rationally synthesized via acidolysis of lanthanide oxide with the cooperation of other chelating multidentate sulfonate ligands. By the introduction of suitable guest moieties into the current system, these complexes of high-dimensional framework may potentially become competitive catalysts for oxidation reactions.

Related literature top

For related literature, see: Anwander et al. (1997); Bünzli (1997); Côté & Shimizu (2003); Cai (2004); Chen et al. (1997); Cotton (1991); Evans et al. (1998); Gándara et al. (2007); Li et al. (2008); Liu et al. (1998); Ma et al. (2000); Mi et al. (2007); Oh et al. (1996); Plakatouras et al. (1994); Snejko et al. (2002); Straeter et al. (1996); Videnova-Adrabinska (2007); Wang et al. (1999, 2001, 2002); Zheng (2004).

Experimental top

Compound (I) was prepared by the hydrothermal reaction of a mixture of Yb2O3 (2 mmol, 0.78 g), mdsH2 (3 mmol, 0.46 g) and 8.0 ml H2O in a Teflon-lined stainless [steel?] autoclave (25 cm3), which was heated at 413 K for 48 h. Prism-like colourless crystals were collected. Yield: 16% based on Yb2O3. Analysis found: C 2.35, H 1.43%; calculated for C4H28O39S8Yb6: C 2.41, H 1.41%.

Refinement top

All non-H atoms were located from the Fourier maps, and were refined anisotropically. H atoms of methylene groups were positioned geometrically and refined using a riding model. The H atoms attached to oxygen were located in the difference Fourier map and refined with the help of distance restraints on O—H bond lengths and restraining all H—O—H angles of water molecules to be similar. The isotropic vibration parameters of H atoms are related to the non-H atom to which they are bonded with Uiso = 1.2Ueq.

Computing details top

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT (Bruker, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003).

Figures top
[Figure 1] Fig. 1. Building unit of compound (I) with the atomic labelling scheme (30% probability). All H atoms are omitted for clarity. Symmetry codes for the generated atoms are as follows: (ii) 1+x, y, z; (iii) 1-x, 1-y, 1-z; (iv) 2-x, 1-y, 1-z.
[Figure 2] Fig. 2. A chain consisting of bridged rare earth clusters in compound (I). The cluster consists of an octahedron, the six vertices of which represent Yb atoms. H atoms and coordinate O atoms except sulfonate ones are omitted for clarity. Symmetry codes: (i) -1+x, y, z; (ii) 1+x, y, z; (iii) 1-x, 1-y, 1-z; (iv) 2-x, 1-y, 1-z.
Poly[hexaaquaocta-µ3-hydroxido-tetrakis(µ3-methylenedisulfonato)-µ6- oxido-hexaytterbium(III)] top
Crystal data top
[Yb6(CH2O6S2)4(OH)8O(H2O)6]F(000) = 1824
Mr = 1994.98Dx = 3.766 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 9872 reflections
a = 8.7633 (2) Åθ = 6.0–55.0°
b = 12.4480 (2) ŵ = 16.39 mm1
c = 16.2201 (3) ÅT = 296 K
β = 96.158 (1)°Prism-like, colorless
V = 1759.17 (6) Å30.20 × 0.15 × 0.15 mm
Z = 2
Data collection top
Bruker SMART APEXII
diffractometer
3100 independent reflections
Radiation source: fine-focus sealed tube2962 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.030
ω scansθmax = 25.0°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 1010
Tmin = 0.06, Tmax = 0.09k = 1414
14471 measured reflectionsl = 1919
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)] = 0.028Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.075H atoms treated by a mixture of independent and constrained refinement
S = 1.06 w = 1/[σ2(Fo2) + (0.0556P)2 + 2.8927P]
where P = (Fo2 + 2Fc2)/3
3100 reflections(Δ/σ)max = 0.001
289 parametersΔρmax = 0.95 e Å3
13 restraintsΔρmin = 1.50 e Å3
Crystal data top
[Yb6(CH2O6S2)4(OH)8O(H2O)6]V = 1759.17 (6) Å3
Mr = 1994.98Z = 2
Monoclinic, P21/nMo Kα radiation
a = 8.7633 (2) ŵ = 16.39 mm1
b = 12.4480 (2) ÅT = 296 K
c = 16.2201 (3) Å0.20 × 0.15 × 0.15 mm
β = 96.158 (1)°
Data collection top
Bruker SMART APEXII
diffractometer
3100 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
2962 reflections with I > 2σ(I)
Tmin = 0.06, Tmax = 0.09Rint = 0.030
14471 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02813 restraints
wR(F2) = 0.075H atoms treated by a mixture of independent and constrained refinement
S = 1.06Δρmax = 0.95 e Å3
3100 reflectionsΔρmin = 1.50 e Å3
289 parameters
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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
C10.0837 (8)0.5310 (6)0.7952 (4)0.0175 (15)
H1A0.00440.52690.82660.021*
H1B0.16870.55960.83190.021*
C20.9862 (7)0.8662 (5)0.5684 (4)0.0135 (14)
H2A1.04770.83540.61590.016*
H2B1.03350.93360.55520.016*
O10.50000.50000.50000.0103 (13)
O20.6272 (5)0.4765 (4)0.6471 (3)0.0117 (10)
H20.682 (7)0.477 (6)0.691 (2)0.014*
O30.4627 (5)0.6716 (4)0.5809 (3)0.0109 (9)
H30.459 (9)0.727 (3)0.608 (4)0.013*
O40.3805 (5)0.3425 (3)0.5717 (3)0.0126 (10)
H40.346 (8)0.291 (4)0.595 (4)0.015*
O50.7871 (5)0.4623 (3)0.4980 (3)0.0107 (9)
H50.869 (4)0.436 (6)0.489 (5)0.013*
O60.1641 (6)0.6128 (4)0.6591 (3)0.0192 (11)
O70.1042 (6)0.5872 (4)0.6700 (3)0.0244 (12)
O80.0338 (6)0.7264 (4)0.7490 (3)0.0245 (12)
O90.2641 (7)0.4113 (4)0.7201 (4)0.0330 (14)
O100.0035 (7)0.3554 (5)0.7150 (4)0.0358 (13)
O110.1699 (7)0.3443 (5)0.8436 (4)0.0356 (15)
O120.9286 (5)0.6745 (4)0.5083 (3)0.0162 (10)
O131.1517 (6)0.7666 (4)0.4709 (3)0.0220 (11)
O140.8958 (7)0.8242 (4)0.4125 (3)0.0275 (13)
O150.7322 (6)0.7877 (4)0.6076 (3)0.0210 (11)
O160.8219 (6)0.9527 (4)0.6727 (3)0.0247 (12)
O170.7158 (6)0.9511 (4)0.5287 (3)0.0249 (12)
O180.4633 (7)0.5998 (4)0.7527 (3)0.0250 (12)
H18A0.523 (8)0.567 (6)0.786 (4)0.030*
H18B0.443 (10)0.661 (3)0.766 (5)0.030*
O190.7288 (6)0.2612 (4)0.6809 (3)0.0210 (11)
H19A0.805 (5)0.297 (6)0.696 (5)0.025*
H19B0.655 (5)0.270 (6)0.707 (4)0.025*
O200.5586 (6)0.1539 (4)0.5441 (3)0.0188 (11)
H20A0.483 (5)0.135 (6)0.513 (4)0.023*
H20B0.633 (5)0.114 (5)0.544 (5)0.023*
S10.04098 (19)0.62200 (13)0.71254 (10)0.0126 (3)
S20.1317 (2)0.39858 (14)0.76587 (12)0.0187 (4)
S30.98955 (19)0.77673 (14)0.48200 (10)0.0137 (3)
S40.79995 (19)0.89288 (13)0.59619 (11)0.0133 (3)
Yb10.37218 (3)0.51501 (2)0.625646 (17)0.00951 (11)
Yb20.70535 (3)0.61052 (2)0.562251 (17)0.00904 (11)
Yb30.63546 (3)0.33629 (2)0.554508 (16)0.00927 (11)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.018 (3)0.023 (4)0.012 (3)0.004 (3)0.006 (3)0.002 (3)
C20.011 (3)0.009 (3)0.021 (4)0.000 (3)0.006 (3)0.003 (3)
O10.014 (3)0.006 (3)0.011 (3)0.001 (2)0.001 (3)0.001 (3)
O20.012 (2)0.014 (2)0.009 (2)0.0012 (19)0.0006 (18)0.0026 (19)
O30.011 (2)0.009 (2)0.013 (2)0.0009 (18)0.0048 (18)0.0032 (18)
O40.015 (2)0.007 (2)0.016 (2)0.0014 (18)0.0041 (19)0.0046 (19)
O50.009 (2)0.009 (2)0.015 (2)0.0007 (18)0.0050 (18)0.0003 (18)
O60.016 (3)0.024 (3)0.019 (3)0.003 (2)0.007 (2)0.005 (2)
O70.017 (3)0.032 (3)0.022 (3)0.006 (2)0.008 (2)0.011 (2)
O80.032 (3)0.014 (3)0.028 (3)0.003 (2)0.007 (2)0.005 (2)
O90.042 (3)0.018 (3)0.046 (4)0.010 (2)0.033 (3)0.015 (2)
O100.038 (3)0.027 (3)0.041 (3)0.005 (2)0.000 (3)0.007 (2)
O110.041 (4)0.029 (3)0.038 (3)0.007 (3)0.014 (3)0.019 (3)
O120.011 (2)0.015 (2)0.024 (3)0.0002 (19)0.006 (2)0.003 (2)
O130.016 (2)0.018 (3)0.035 (3)0.003 (2)0.013 (2)0.002 (2)
O140.039 (3)0.028 (3)0.016 (3)0.015 (2)0.003 (2)0.004 (2)
O150.017 (3)0.017 (3)0.030 (3)0.009 (2)0.011 (2)0.008 (2)
O160.029 (3)0.024 (3)0.021 (3)0.007 (2)0.003 (2)0.012 (2)
O170.028 (3)0.023 (3)0.023 (3)0.014 (2)0.000 (2)0.001 (2)
O180.032 (3)0.024 (3)0.017 (3)0.010 (2)0.007 (2)0.012 (2)
O190.022 (3)0.025 (3)0.016 (3)0.000 (2)0.001 (2)0.005 (2)
O200.018 (3)0.010 (2)0.028 (3)0.0004 (19)0.000 (2)0.002 (2)
S10.0117 (8)0.0146 (8)0.0119 (8)0.0026 (6)0.0033 (6)0.0008 (7)
S20.0219 (9)0.0137 (8)0.0222 (9)0.0010 (7)0.0098 (7)0.0040 (7)
S30.0117 (8)0.0155 (8)0.0149 (8)0.0037 (6)0.0051 (6)0.0031 (7)
S40.0117 (8)0.0120 (8)0.0165 (8)0.0011 (6)0.0028 (6)0.0043 (6)
Yb10.00899 (17)0.00976 (17)0.01023 (17)0.00016 (10)0.00319 (11)0.00017 (10)
Yb20.00804 (17)0.00890 (17)0.01025 (17)0.00008 (10)0.00130 (11)0.00049 (10)
Yb30.00900 (17)0.00893 (17)0.01012 (17)0.00048 (10)0.00213 (12)0.00071 (10)
Geometric parameters (Å, º) top
C1—S11.765 (7)O11—S21.437 (6)
C1—S21.779 (7)O12—S31.461 (5)
C1—H1A0.9700O12—Yb22.366 (4)
C1—H1B0.9700O13—S31.457 (5)
C2—S41.771 (7)O13—Yb3iii2.335 (5)
C2—S31.793 (7)O14—S31.448 (5)
C2—H2A0.9700O15—S41.458 (5)
C2—H2B0.9700O15—Yb22.329 (5)
O1—Yb2i2.4001 (3)O16—S41.443 (5)
O1—Yb22.4001 (3)O17—S41.447 (5)
O1—Yb1i2.4357 (3)O18—Yb12.375 (5)
O1—Yb12.4357 (3)O18—H18A0.82 (7)
O1—Yb32.4736 (3)O18—H18B0.82 (5)
O1—Yb3i2.4736 (3)O19—Yb32.321 (5)
O2—Yb12.276 (4)O19—H19A0.82 (6)
O2—Yb32.309 (5)O19—H19B0.82 (5)
O2—Yb22.313 (4)O20—Yb32.369 (5)
O2—H20.82 (4)O20—H20A0.82 (5)
O3—Yb12.254 (4)O20—H20B0.82 (5)
O3—Yb3i2.273 (4)Yb1—O5i2.334 (5)
O3—Yb22.309 (4)Yb1—Yb23.4116 (4)
O3—H30.82 (5)Yb1—Yb2i3.4275 (4)
O4—Yb32.282 (5)Yb1—Yb3i3.4536 (4)
O4—Yb2i2.297 (5)Yb1—Yb33.4893 (4)
O4—Yb12.324 (4)Yb2—O4i2.297 (5)
O4—H40.82 (6)Yb2—O7iv2.301 (5)
O5—Yb22.272 (4)Yb2—Yb3i3.4252 (4)
O5—Yb32.308 (4)Yb2—Yb1i3.4275 (4)
O5—Yb1i2.334 (5)Yb2—Yb33.4680 (4)
O5—H50.82 (4)Yb2—H22.70 (6)
O6—S11.459 (5)Yb3—O3i2.273 (4)
O6—Yb12.305 (5)Yb3—O13iii2.335 (5)
O7—S11.448 (5)Yb3—Yb2i3.4252 (4)
O7—Yb2ii2.301 (5)Yb3—Yb1i3.4536 (4)
O8—S11.432 (5)Yb3—H42.74 (6)
O9—S21.452 (5)Yb3—H52.71 (6)
O9—Yb12.285 (5)Yb3—H19A2.65 (7)
O10—S21.426 (6)Yb3—H19B2.60 (7)
S1—C1—S2115.4 (4)O5—Yb2—O166.46 (11)
S1—C1—H1A108.4O4i—Yb2—O166.01 (11)
S2—C1—H1A108.4O7iv—Yb2—O1134.17 (13)
S1—C1—H1B108.4O3—Yb2—O165.44 (11)
S2—C1—H1B108.4O2—Yb2—O165.20 (11)
H1A—C1—H1B107.5O15—Yb2—O1136.17 (12)
S4—C2—S3114.1 (4)O12—Yb2—O1130.52 (12)
S4—C2—H2A108.7O5—Yb2—Yb1100.22 (11)
S3—C2—H2A108.7O4i—Yb2—Yb199.77 (11)
S4—C2—H2B108.7O7iv—Yb2—Yb1107.54 (13)
S3—C2—H2B108.7O3—Yb2—Yb140.99 (11)
H2A—C2—H2B107.6O2—Yb2—Yb141.56 (11)
Yb2i—O1—Yb2180.000 (11)O15—Yb2—Yb1107.18 (12)
Yb2i—O1—Yb1i89.734 (9)O12—Yb2—Yb1175.84 (12)
Yb2—O1—Yb1i90.266 (9)O1—Yb2—Yb145.556 (6)
Yb2i—O1—Yb190.266 (9)O5—Yb2—Yb3i101.68 (11)
Yb2—O1—Yb189.734 (9)O4i—Yb2—Yb3i41.42 (11)
Yb1i—O1—Yb1180.0O7iv—Yb2—Yb3i164.24 (14)
Yb2i—O1—Yb389.287 (9)O3—Yb2—Yb3i41.24 (11)
Yb2—O1—Yb390.713 (9)O2—Yb2—Yb3i99.93 (11)
Yb1i—O1—Yb389.411 (9)O15—Yb2—Yb3i92.52 (13)
Yb1—O1—Yb390.589 (9)O12—Yb2—Yb3i115.90 (12)
Yb2i—O1—Yb3i90.713 (9)O1—Yb2—Yb3i46.231 (6)
Yb2—O1—Yb3i89.287 (9)Yb1—Yb2—Yb3i60.683 (8)
Yb1i—O1—Yb3i90.589 (9)O5—Yb2—Yb1i42.62 (11)
Yb1—O1—Yb3i89.411 (9)O4i—Yb2—Yb1i42.42 (11)
Yb3—O1—Yb3i180.0O7iv—Yb2—Yb1i132.53 (15)
Yb1—O2—Yb399.12 (17)O3—Yb2—Yb1i99.74 (11)
Yb1—O2—Yb296.05 (16)O2—Yb2—Yb1i99.05 (11)
Yb3—O2—Yb297.25 (17)O15—Yb2—Yb1i135.76 (13)
Yb1—O2—H2127 (6)O12—Yb2—Yb1i85.25 (12)
Yb3—O2—H2121 (5)O1—Yb2—Yb1i45.287 (6)
Yb2—O2—H2110 (5)Yb1—Yb2—Yb1i90.843 (9)
Yb1—O3—Yb3i99.44 (17)Yb3i—Yb2—Yb1i61.220 (8)
Yb1—O3—Yb296.80 (17)O5—Yb2—Yb341.18 (11)
Yb3i—O3—Yb296.75 (16)O4i—Yb2—Yb3100.25 (11)
Yb1—O3—H3122 (5)O7iv—Yb2—Yb390.80 (13)
Yb3i—O3—H3121 (5)O3—Yb2—Yb399.63 (11)
Yb2—O3—H3116 (5)O2—Yb2—Yb341.33 (11)
Yb3—O4—Yb2i96.83 (17)O15—Yb2—Yb3162.75 (12)
Yb3—O4—Yb198.50 (17)O12—Yb2—Yb3117.90 (11)
Yb2i—O4—Yb195.76 (16)O1—Yb2—Yb345.497 (6)
Yb3—O4—H4116 (6)Yb1—Yb2—Yb360.948 (8)
Yb2i—O4—H4122 (5)Yb3i—Yb2—Yb391.728 (9)
Yb1—O4—H4122 (5)Yb1i—Yb2—Yb360.110 (8)
Yb2—O5—Yb398.42 (16)O5—Yb2—H284.8 (16)
Yb2—O5—Yb1i96.14 (16)O4i—Yb2—H2147.8 (10)
Yb3—O5—Yb1i96.13 (16)O7iv—Yb2—H256.1 (11)
Yb2—O5—H5138 (5)O3—Yb2—H287.3 (16)
Yb3—O5—H5110 (5)O2—Yb2—H216.6 (10)
Yb1i—O5—H5110 (5)O15—Yb2—H2110.6 (13)
S1—O6—Yb1146.6 (3)O12—Yb2—H2129.0 (13)
S1—O7—Yb2ii148.5 (3)O1—Yb2—H281.7 (10)
S2—O9—Yb1144.7 (3)Yb1—Yb2—H254.0 (13)
S3—O12—Yb2138.1 (3)Yb3i—Yb2—H2114.4 (12)
S3—O13—Yb3iii151.3 (3)Yb1i—Yb2—H2112.6 (12)
S4—O15—Yb2147.0 (3)Yb3—Yb2—H252.6 (13)
Yb1—O18—H18A119 (5)O3i—Yb3—O481.10 (16)
Yb1—O18—H18B125 (5)O3i—Yb3—O579.62 (16)
H18A—O18—H18B115 (5)O4—Yb3—O5129.67 (15)
Yb3—O19—H19A105 (6)O3i—Yb3—O2128.77 (16)
Yb3—O19—H19B101 (6)O4—Yb3—O278.22 (16)
H19A—O19—H19B116 (5)O5—Yb3—O278.71 (16)
Yb3—O20—H20A122 (6)O3i—Yb3—O19153.76 (17)
Yb3—O20—H20B112 (5)O4—Yb3—O1999.36 (17)
H20A—O20—H20B114 (5)O5—Yb3—O19117.47 (17)
O8—S1—O7113.2 (3)O2—Yb3—O1976.26 (17)
O8—S1—O6112.6 (3)O3i—Yb3—O13iii91.87 (17)
O7—S1—O6111.2 (3)O4—Yb3—O13iii148.31 (16)
O8—S1—C1106.5 (3)O5—Yb3—O13iii78.34 (17)
O7—S1—C1105.9 (3)O2—Yb3—O13iii127.62 (17)
O6—S1—C1106.9 (3)O19—Yb3—O13iii73.87 (18)
O10—S2—O11115.2 (4)O3i—Yb3—O2079.31 (17)
O10—S2—O9111.6 (4)O4—Yb3—O2076.48 (17)
O11—S2—O9112.1 (4)O5—Yb3—O20142.60 (17)
O10—S2—C1108.1 (4)O2—Yb3—O20137.92 (17)
O11—S2—C1103.9 (3)O19—Yb3—O2075.37 (18)
O9—S2—C1105.1 (3)O13iii—Yb3—O2071.85 (18)
O14—S3—O13114.7 (3)O3i—Yb3—O164.72 (11)
O14—S3—O12112.8 (3)O4—Yb3—O165.00 (11)
O13—S3—O12110.6 (3)O5—Yb3—O164.71 (11)
O14—S3—C2107.4 (3)O2—Yb3—O164.06 (11)
O13—S3—C2104.4 (3)O19—Yb3—O1139.27 (13)
O12—S3—C2106.0 (3)O13iii—Yb3—O1138.64 (13)
O16—S4—O17113.8 (3)O20—Yb3—O1129.95 (13)
O16—S4—O15111.9 (3)O3i—Yb3—Yb2i42.02 (11)
O17—S4—O15111.4 (3)O4—Yb3—Yb2i41.75 (11)
O16—S4—C2105.9 (3)O5—Yb3—Yb2i98.86 (11)
O17—S4—C2108.1 (3)O2—Yb3—Yb2i97.32 (11)
O15—S4—C2105.3 (3)O19—Yb3—Yb2i140.36 (13)
O3—Yb1—O281.82 (16)O13iii—Yb3—Yb2i132.39 (13)
O3—Yb1—O9152.86 (18)O20—Yb3—Yb2i85.49 (13)
O2—Yb1—O9104.43 (19)O1—Yb3—Yb2i44.482 (6)
O3—Yb1—O686.20 (16)O3i—Yb3—Yb1i40.07 (11)
O2—Yb1—O6149.77 (18)O4—Yb3—Yb1i98.90 (11)
O9—Yb1—O675.23 (18)O5—Yb3—Yb1i42.22 (11)
O3—Yb1—O4130.68 (16)O2—Yb3—Yb1i98.41 (11)
O2—Yb1—O478.04 (16)O19—Yb3—Yb1i159.45 (13)
O9—Yb1—O476.28 (18)O13iii—Yb3—Yb1i95.06 (13)
O6—Yb1—O4129.37 (17)O20—Yb3—Yb1i118.28 (13)
O3—Yb1—O5i79.48 (16)O1—Yb3—Yb1i44.848 (6)
O2—Yb1—O5i130.08 (16)Yb2i—Yb3—Yb1i59.465 (7)
O9—Yb1—O5i113.1 (2)O3i—Yb3—Yb297.15 (11)
O6—Yb1—O5i73.92 (16)O4—Yb3—Yb297.69 (11)
O4—Yb1—O5i80.11 (16)O5—Yb3—Yb240.40 (11)
O3—Yb1—O1878.34 (18)O2—Yb3—Yb241.42 (11)
O2—Yb1—O1874.19 (18)O19—Yb3—Yb2108.69 (13)
O9—Yb1—O1878.1 (2)O13iii—Yb3—Yb2113.88 (12)
O6—Yb1—O1876.26 (18)O20—Yb3—Yb2173.53 (13)
O4—Yb1—O18135.73 (17)O1—Yb3—Yb243.791 (6)
O5i—Yb1—O18143.69 (17)Yb2i—Yb3—Yb288.272 (9)
O3—Yb1—O165.64 (11)Yb1i—Yb3—Yb259.363 (8)
O2—Yb1—O165.15 (11)O3i—Yb3—Yb198.74 (11)
O9—Yb1—O1141.14 (14)O4—Yb3—Yb141.20 (11)
O6—Yb1—O1133.14 (12)O5—Yb3—Yb197.31 (11)
O4—Yb1—O165.03 (11)O2—Yb3—Yb140.09 (11)
O5i—Yb1—O164.95 (11)O19—Yb3—Yb198.49 (13)
O18—Yb1—O1128.15 (15)O13iii—Yb3—Yb1167.66 (13)
O3—Yb1—Yb242.22 (11)O20—Yb3—Yb1116.19 (13)
O2—Yb1—Yb242.39 (11)O1—Yb3—Yb144.268 (6)
O9—Yb1—Yb2145.95 (16)Yb2i—Yb3—Yb159.422 (7)
O6—Yb1—Yb2127.68 (12)Yb1i—Yb3—Yb189.115 (9)
O4—Yb1—Yb298.39 (11)Yb2—Yb3—Yb158.728 (8)
O5i—Yb1—Yb298.69 (11)O3i—Yb3—H487.6 (15)
O18—Yb1—Yb283.55 (15)O4—Yb3—H415.6 (11)
O1—Yb1—Yb244.709 (6)O5—Yb3—H4145.2 (11)
O3—Yb1—Yb2i98.69 (11)O2—Yb3—H484.7 (15)
O2—Yb1—Yb2i97.92 (12)O19—Yb3—H487.3 (13)
O9—Yb1—Yb2i106.38 (16)O13iii—Yb3—H4134.7 (12)
O6—Yb1—Yb2i111.32 (13)O20—Yb3—H463.6 (13)
O4—Yb1—Yb2i41.82 (11)O1—Yb3—H480.6 (11)
O5i—Yb1—Yb2i41.23 (11)Yb2i—Yb3—H453.1 (13)
O18—Yb1—Yb2i171.83 (14)Yb1i—Yb3—H4112.2 (13)
O1—Yb1—Yb2i44.448 (6)Yb2—Yb3—H4111.1 (13)
Yb2—Yb1—Yb2i89.157 (9)Yb1—Yb3—H452.6 (13)
O3—Yb1—Yb3i40.49 (11)O3i—Yb3—H582.1 (16)
O2—Yb1—Yb3i99.91 (11)O4—Yb3—H5145.5 (11)
O9—Yb1—Yb3i153.93 (17)O5—Yb3—H516.5 (10)
O6—Yb1—Yb3i88.40 (12)O2—Yb3—H589.4 (14)
O4—Yb1—Yb3i100.09 (11)O19—Yb3—H5108.8 (14)
O5i—Yb1—Yb3i41.64 (11)O13iii—Yb3—H561.9 (10)
O18—Yb1—Yb3i118.04 (14)O20—Yb3—H5129.1 (12)
O1—Yb1—Yb3i45.741 (6)O1—Yb3—H580.6 (10)
Yb2—Yb1—Yb3i59.852 (8)Yb2i—Yb3—H5110.2 (13)
Yb2i—Yb1—Yb3i60.527 (8)Yb1i—Yb3—H550.8 (14)
O3—Yb1—Yb3100.19 (11)Yb2—Yb3—H555.0 (11)
O2—Yb1—Yb340.79 (11)Yb1—Yb3—H5113.2 (11)
O9—Yb1—Yb3101.42 (13)H4—Yb3—H5161.0 (16)
O6—Yb1—Yb3169.21 (13)O3i—Yb3—H19A161.8 (16)
O4—Yb1—Yb340.30 (11)O4—Yb3—H19A111.5 (13)
O5i—Yb1—Yb398.55 (11)O5—Yb3—H19A100.3 (10)
O18—Yb1—Yb3113.40 (13)O2—Yb3—H19A68.3 (16)
O1—Yb1—Yb345.143 (6)O19—Yb3—H19A17.4 (10)
Yb2—Yb1—Yb360.324 (8)O13iii—Yb3—H19A70.5 (16)
Yb2i—Yb1—Yb359.357 (8)O20—Yb3—H19A90.7 (12)
Yb3i—Yb1—Yb390.885 (9)O1—Yb3—H19A131.9 (15)
O5—Yb2—O4i81.99 (16)Yb2i—Yb3—H19A153.1 (14)
O5—Yb2—O7iv90.41 (18)Yb1i—Yb3—H19A142.5 (10)
O4i—Yb2—O7iv152.56 (18)Yb2—Yb3—H19A94.1 (13)
O5—Yb2—O3131.88 (16)Yb1—Yb3—H19A99.3 (16)
O4i—Yb2—O380.04 (16)H4—Yb3—H19A101.6 (18)
O7iv—Yb2—O3123.03 (18)H5—Yb3—H19A92.9 (18)
O5—Yb2—O279.35 (16)O3i—Yb3—H19B152.4 (15)
O4i—Yb2—O2131.21 (16)O4—Yb3—H19B82.0 (9)
O7iv—Yb2—O272.17 (17)O5—Yb3—H19B127.7 (14)
O3—Yb2—O279.86 (16)O2—Yb3—H19B67.9 (16)
O5—Yb2—O15152.60 (16)O19—Yb3—H19B18.0 (9)
O4i—Yb2—O1593.97 (17)O13iii—Yb3—H19B91.2 (10)
O7iv—Yb2—O1580.76 (19)O20—Yb3—H19B75.7 (16)
O3—Yb2—O1573.13 (16)O1—Yb3—H19B125.6 (13)
O2—Yb2—O15121.42 (17)Yb2i—Yb3—H19B123.6 (9)
O5—Yb2—O1277.86 (16)Yb1i—Yb3—H19B165.9 (16)
O4i—Yb2—O1276.36 (17)Yb2—Yb3—H19B106.6 (16)
O7iv—Yb2—O1276.27 (18)Yb1—Yb3—H19B82.3 (12)
O3—Yb2—O12138.38 (16)H4—Yb3—H19B71.1 (17)
O2—Yb2—O12140.58 (16)H5—Yb3—H19B123.0 (19)
O15—Yb2—O1274.85 (16)H19A—Yb3—H19B30.6 (12)
Yb2ii—O7—S1—O865.8 (7)Yb2i—Yb1—Yb2—O10.0
Yb2ii—O7—S1—O662.2 (8)Yb3i—Yb1—Yb2—O155.911 (7)
Yb2ii—O7—S1—C1178.0 (6)Yb3—Yb1—Yb2—O154.669 (7)
Yb1—O6—S1—O8129.9 (5)O3—Yb1—Yb2—Yb3i48.04 (17)
Yb1—O6—S1—O7101.8 (6)O2—Yb1—Yb2—Yb3i158.65 (17)
Yb1—O6—S1—C113.3 (7)O9—Yb1—Yb2—Yb3i174.7 (3)
S2—C1—S1—O8169.6 (4)O6—Yb1—Yb2—Yb3i60.70 (16)
S2—C1—S1—O769.7 (5)O4—Yb1—Yb2—Yb3i96.84 (11)
S2—C1—S1—O648.9 (5)O5i—Yb1—Yb2—Yb3i15.65 (11)
Yb1—O9—S2—O1077.2 (7)O18—Yb1—Yb2—Yb3i127.78 (13)
Yb1—O9—S2—O11151.9 (6)O1—Yb1—Yb2—Yb3i55.911 (7)
Yb1—O9—S2—C139.7 (8)Yb2i—Yb1—Yb2—Yb3i55.911 (7)
S1—C1—S2—O1060.7 (5)Yb3—Yb1—Yb2—Yb3i110.579 (8)
S1—C1—S2—O11176.5 (4)O3—Yb1—Yb2—Yb1i103.95 (17)
S1—C1—S2—O958.6 (5)O2—Yb1—Yb2—Yb1i102.74 (17)
Yb3iii—O13—S3—O14105.6 (7)O9—Yb1—Yb2—Yb1i118.8 (3)
Yb3iii—O13—S3—O1223.5 (8)O6—Yb1—Yb2—Yb1i116.61 (16)
Yb3iii—O13—S3—C2137.1 (7)O4—Yb1—Yb2—Yb1i40.93 (11)
Yb2—O12—S3—O1462.4 (5)O5i—Yb1—Yb2—Yb1i40.26 (11)
Yb2—O12—S3—O13167.6 (4)O18—Yb1—Yb2—Yb1i176.30 (13)
Yb2—O12—S3—C254.9 (5)O1—Yb1—Yb2—Yb1i0.0
S4—C2—S3—O1457.9 (5)Yb2i—Yb1—Yb2—Yb1i0.0
S4—C2—S3—O13179.8 (4)Yb3i—Yb1—Yb2—Yb1i55.911 (7)
S4—C2—S3—O1262.9 (4)Yb3—Yb1—Yb2—Yb1i54.669 (7)
Yb2—O15—S4—O16152.4 (5)O3—Yb1—Yb2—Yb3158.62 (17)
Yb2—O15—S4—O1779.0 (6)O2—Yb1—Yb2—Yb348.07 (17)
Yb2—O15—S4—C237.9 (7)O9—Yb1—Yb2—Yb364.1 (3)
S3—C2—S4—O16172.1 (4)O6—Yb1—Yb2—Yb3171.28 (16)
S3—C2—S4—O1765.7 (4)O4—Yb1—Yb2—Yb313.74 (11)
S3—C2—S4—O1553.4 (4)O5i—Yb1—Yb2—Yb394.93 (11)
Yb3i—O3—Yb1—O2115.85 (18)O18—Yb1—Yb2—Yb3121.64 (13)
Yb2—O3—Yb1—O217.81 (16)O1—Yb1—Yb2—Yb354.669 (7)
Yb3i—O3—Yb1—O9138.4 (4)Yb2i—Yb1—Yb2—Yb354.669 (7)
Yb2—O3—Yb1—O9123.6 (4)Yb3i—Yb1—Yb2—Yb3110.579 (8)
Yb3i—O3—Yb1—O691.98 (18)Yb2i—O4—Yb3—O3i17.45 (16)
Yb2—O3—Yb1—O6169.98 (18)Yb1—O4—Yb3—O3i114.35 (18)
Yb3i—O3—Yb1—O449.4 (3)Yb2i—O4—Yb3—O551.0 (3)
Yb2—O3—Yb1—O448.6 (3)Yb1—O4—Yb3—O545.9 (3)
Yb3i—O3—Yb1—O5i17.64 (16)Yb2i—O4—Yb3—O2115.40 (17)
Yb2—O3—Yb1—O5i115.68 (17)Yb1—O4—Yb3—O218.51 (16)
Yb3i—O3—Yb1—O18168.7 (2)Yb2i—O4—Yb3—O19170.87 (17)
Yb2—O3—Yb1—O1893.25 (19)Yb1—O4—Yb3—O1992.23 (18)
Yb3i—O3—Yb1—O149.49 (10)Yb2i—O4—Yb3—O13iii96.5 (3)
Yb2—O3—Yb1—O148.54 (10)Yb1—O4—Yb3—O13iii166.6 (3)
Yb3i—O3—Yb1—Yb298.04 (19)Yb2i—O4—Yb3—O2098.51 (19)
Yb3i—O3—Yb1—Yb2i19.02 (15)Yb1—O4—Yb3—O20164.6 (2)
Yb2—O3—Yb1—Yb2i79.01 (13)Yb2i—O4—Yb3—O148.72 (10)
Yb2—O3—Yb1—Yb3i98.04 (19)Yb1—O4—Yb3—O148.18 (10)
Yb3i—O3—Yb1—Yb379.26 (14)Yb1—O4—Yb3—Yb2i96.90 (18)
Yb2—O3—Yb1—Yb318.78 (15)Yb2i—O4—Yb3—Yb1i18.59 (14)
Yb3—O2—Yb1—O3116.11 (18)Yb1—O4—Yb3—Yb1i78.31 (14)
Yb2—O2—Yb1—O317.75 (16)Yb2i—O4—Yb3—Yb278.64 (13)
Yb3—O2—Yb1—O990.8 (2)Yb1—O4—Yb3—Yb218.26 (14)
Yb2—O2—Yb1—O9170.79 (19)Yb2i—O4—Yb3—Yb196.90 (18)
Yb3—O2—Yb1—O6176.2 (2)Yb2—O5—Yb3—O3i114.23 (18)
Yb2—O2—Yb1—O685.4 (3)Yb1i—O5—Yb3—O3i17.07 (15)
Yb3—O2—Yb1—O418.60 (16)Yb2—O5—Yb3—O445.1 (3)
Yb2—O2—Yb1—O4116.96 (18)Yb1i—O5—Yb3—O452.1 (2)
Yb3—O2—Yb1—O5i47.3 (2)Yb2—O5—Yb3—O219.07 (16)
Yb2—O2—Yb1—O5i51.0 (2)Yb1i—O5—Yb3—O2116.23 (17)
Yb3—O2—Yb1—O18163.8 (2)Yb2—O5—Yb3—O1986.9 (2)
Yb2—O2—Yb1—O1897.9 (2)Yb1i—O5—Yb3—O19175.90 (16)
Yb3—O2—Yb1—O149.23 (11)Yb2—O5—Yb3—O13iii151.7 (2)
Yb2—O2—Yb1—O149.13 (10)Yb1i—O5—Yb3—O13iii111.18 (19)
Yb3—O2—Yb1—Yb298.4 (2)Yb2—O5—Yb3—O20170.9 (2)
Yb3—O2—Yb1—Yb2i18.41 (14)Yb1i—O5—Yb3—O2073.7 (3)
Yb2—O2—Yb1—Yb2i79.96 (13)Yb2—O5—Yb3—O147.42 (10)
Yb3—O2—Yb1—Yb3i79.72 (13)Yb1i—O5—Yb3—O149.75 (9)
Yb2—O2—Yb1—Yb3i18.64 (14)Yb2—O5—Yb3—Yb2i76.69 (14)
Yb2—O2—Yb1—Yb398.4 (2)Yb1i—O5—Yb3—Yb2i20.47 (14)
S2—O9—Yb1—O358.3 (10)Yb2—O5—Yb3—Yb1i97.17 (18)
S2—O9—Yb1—O2158.6 (7)Yb1i—O5—Yb3—Yb297.17 (18)
S2—O9—Yb1—O69.9 (7)Yb2—O5—Yb3—Yb116.63 (15)
S2—O9—Yb1—O4127.8 (7)Yb1i—O5—Yb3—Yb180.53 (12)
S2—O9—Yb1—O5i55.1 (7)Yb1—O2—Yb3—O3i49.3 (2)
S2—O9—Yb1—O1888.6 (7)Yb2—O2—Yb3—O3i48.0 (2)
S2—O9—Yb1—O1133.2 (6)Yb1—O2—Yb3—O418.94 (16)
S2—O9—Yb1—Yb2147.5 (5)Yb2—O2—Yb3—O4116.29 (18)
S2—O9—Yb1—Yb2i98.4 (7)Yb1—O2—Yb3—O5116.01 (18)
S2—O9—Yb1—Yb3i42.9 (9)Yb2—O2—Yb3—O518.66 (15)
S2—O9—Yb1—Yb3159.6 (7)Yb1—O2—Yb3—O19121.8 (2)
S1—O6—Yb1—O3152.5 (6)Yb2—O2—Yb3—O19140.9 (2)
S1—O6—Yb1—O285.9 (7)Yb1—O2—Yb3—O13iii178.44 (16)
S1—O6—Yb1—O97.5 (6)Yb2—O2—Yb3—O13iii84.2 (2)
S1—O6—Yb1—O465.2 (6)Yb1—O2—Yb3—O2073.0 (3)
S1—O6—Yb1—O5i127.3 (6)Yb2—O2—Yb3—O20170.33 (19)
S1—O6—Yb1—O1873.6 (6)Yb1—O2—Yb3—O148.80 (10)
S1—O6—Yb1—O1156.4 (5)Yb2—O2—Yb3—O148.55 (10)
S1—O6—Yb1—Yb2144.0 (5)Yb1—O2—Yb3—Yb2i18.39 (14)
S1—O6—Yb1—Yb2i109.6 (6)Yb2—O2—Yb3—Yb2i78.96 (13)
S1—O6—Yb1—Yb3i167.0 (6)Yb1—O2—Yb3—Yb1i78.47 (13)
S1—O6—Yb1—Yb380.7 (9)Yb2—O2—Yb3—Yb1i18.88 (14)
Yb3—O4—Yb1—O349.3 (3)Yb1—O2—Yb3—Yb297.35 (19)
Yb2i—O4—Yb1—O348.6 (3)Yb2—O2—Yb3—Yb197.35 (19)
Yb3—O4—Yb1—O218.80 (16)Yb2i—O1—Yb3—O3i46.23 (12)
Yb2i—O4—Yb1—O2116.61 (18)Yb2—O1—Yb3—O3i133.77 (12)
Yb3—O4—Yb1—O9127.1 (2)Yb1i—O1—Yb3—O3i43.51 (12)
Yb2i—O4—Yb1—O9135.1 (2)Yb1—O1—Yb3—O3i136.49 (12)
Yb3—O4—Yb1—O6175.58 (16)Yb3i—O1—Yb3—O3i169 (100)
Yb2i—O4—Yb1—O677.8 (2)Yb2i—O1—Yb3—O445.58 (13)
Yb3—O4—Yb1—O5i116.03 (17)Yb2—O1—Yb3—O4134.42 (13)
Yb2i—O4—Yb1—O5i18.22 (15)Yb1i—O1—Yb3—O4135.32 (13)
Yb3—O4—Yb1—O1870.7 (3)Yb1—O1—Yb3—O444.68 (13)
Yb2i—O4—Yb1—O18168.6 (2)Yb3i—O1—Yb3—O477 (100)
Yb3—O4—Yb1—O149.16 (10)Yb2i—O1—Yb3—O5136.40 (13)
Yb2i—O4—Yb1—O148.65 (10)Yb2—O1—Yb3—O543.60 (13)
Yb3—O4—Yb1—Yb218.61 (15)Yb1i—O1—Yb3—O546.66 (12)
Yb2i—O4—Yb1—Yb279.21 (13)Yb1—O1—Yb3—O5133.34 (12)
Yb3—O4—Yb1—Yb2i97.82 (19)Yb3i—O1—Yb3—O5101 (100)
Yb3—O4—Yb1—Yb3i79.31 (14)Yb2i—O1—Yb3—O2134.23 (12)
Yb2i—O4—Yb1—Yb3i18.51 (14)Yb2—O1—Yb3—O245.77 (12)
Yb2i—O4—Yb1—Yb397.82 (19)Yb1i—O1—Yb3—O2136.03 (12)
Yb2i—O1—Yb1—O3134.29 (13)Yb1—O1—Yb3—O243.97 (12)
Yb2—O1—Yb1—O345.71 (13)Yb3i—O1—Yb3—O212 (100)
Yb1i—O1—Yb1—O397 (100)Yb2i—O1—Yb3—O19120.1 (2)
Yb3—O1—Yb1—O3136.42 (13)Yb2—O1—Yb3—O1959.9 (2)
Yb3i—O1—Yb1—O343.58 (13)Yb1i—O1—Yb3—O19150.1 (2)
Yb2i—O1—Yb1—O2133.55 (12)Yb1—O1—Yb3—O1929.9 (2)
Yb2—O1—Yb1—O246.45 (12)Yb3i—O1—Yb3—O192 (100)
Yb1i—O1—Yb1—O25 (100)Yb2i—O1—Yb3—O13iii107.4 (2)
Yb3—O1—Yb1—O244.26 (12)Yb2—O1—Yb3—O13iii72.6 (2)
Yb3i—O1—Yb1—O2135.74 (12)Yb1i—O1—Yb3—O13iii17.7 (2)
Yb2i—O1—Yb1—O951.4 (3)Yb1—O1—Yb3—O13iii162.3 (2)
Yb2—O1—Yb1—O9128.6 (3)Yb3i—O1—Yb3—O13iii130 (100)
Yb1i—O1—Yb1—O977 (100)Yb2i—O1—Yb3—O202.22 (17)
Yb3—O1—Yb1—O937.9 (3)Yb2—O1—Yb3—O20177.78 (17)
Yb3i—O1—Yb1—O9142.1 (3)Yb1i—O1—Yb3—O2091.96 (17)
Yb2i—O1—Yb1—O675.88 (18)Yb1—O1—Yb3—O2088.04 (17)
Yb2—O1—Yb1—O6104.12 (18)Yb3i—O1—Yb3—O20120 (100)
Yb1i—O1—Yb1—O6155 (100)Yb2—O1—Yb3—Yb2i180.0
Yb3—O1—Yb1—O6165.17 (18)Yb1i—O1—Yb3—Yb2i89.742 (9)
Yb3i—O1—Yb1—O614.83 (18)Yb1—O1—Yb3—Yb2i90.258 (9)
Yb2i—O1—Yb1—O445.63 (13)Yb3i—O1—Yb3—Yb2i122 (100)
Yb2—O1—Yb1—O4134.37 (13)Yb2i—O1—Yb3—Yb1i89.742 (9)
Yb1i—O1—Yb1—O483 (100)Yb2—O1—Yb3—Yb1i90.258 (9)
Yb3—O1—Yb1—O443.66 (13)Yb1—O1—Yb3—Yb1i180.0
Yb3i—O1—Yb1—O4136.34 (13)Yb3i—O1—Yb3—Yb1i148 (100)
Yb2i—O1—Yb1—O5i44.85 (12)Yb2i—O1—Yb3—Yb2180.0
Yb2—O1—Yb1—O5i135.15 (12)Yb1i—O1—Yb3—Yb290.258 (9)
Yb1i—O1—Yb1—O5i174 (100)Yb1—O1—Yb3—Yb289.742 (9)
Yb3—O1—Yb1—O5i134.14 (12)Yb3i—O1—Yb3—Yb258 (100)
Yb3i—O1—Yb1—O5i45.86 (12)Yb2i—O1—Yb3—Yb190.258 (9)
Yb2i—O1—Yb1—O18175.33 (17)Yb2—O1—Yb3—Yb189.742 (9)
Yb2—O1—Yb1—O184.67 (17)Yb1i—O1—Yb3—Yb1180.0
Yb1i—O1—Yb1—O1847 (100)Yb3i—O1—Yb3—Yb132 (100)
Yb3—O1—Yb1—O1886.04 (17)O5—Yb2—Yb3—O3i64.7 (2)
Yb3i—O1—Yb1—O1893.96 (17)O4i—Yb2—Yb3—O3i0.36 (16)
Yb2i—O1—Yb1—Yb2180.0O7iv—Yb2—Yb3—O3i154.40 (18)
Yb1i—O1—Yb1—Yb251 (100)O3—Yb2—Yb3—O3i81.87 (16)
Yb3—O1—Yb1—Yb290.710 (9)O2—Yb2—Yb3—O3i144.3 (2)
Yb3i—O1—Yb1—Yb289.290 (9)O15—Yb2—Yb3—O3i145.4 (4)
Yb2—O1—Yb1—Yb2i180.0O12—Yb2—Yb3—O3i79.54 (18)
Yb1i—O1—Yb1—Yb2i129 (100)O1—Yb2—Yb3—O3i41.16 (11)
Yb3—O1—Yb1—Yb2i89.290 (9)Yb1—Yb2—Yb3—O3i95.91 (11)
Yb3i—O1—Yb1—Yb2i90.710 (9)Yb3i—Yb2—Yb3—O3i41.16 (11)
Yb2i—O1—Yb1—Yb3i90.710 (9)Yb1i—Yb2—Yb3—O3i13.89 (11)
Yb2—O1—Yb1—Yb3i89.290 (9)O5—Yb2—Yb3—O4146.6 (2)
Yb1i—O1—Yb1—Yb3i141 (100)O4i—Yb2—Yb3—O481.58 (17)
Yb3—O1—Yb1—Yb3i180.0O7iv—Yb2—Yb3—O4123.67 (18)
Yb2i—O1—Yb1—Yb389.290 (9)O3—Yb2—Yb3—O40.07 (16)
Yb2—O1—Yb1—Yb390.710 (9)O2—Yb2—Yb3—O462.3 (2)
Yb1i—O1—Yb1—Yb339 (100)O15—Yb2—Yb3—O463.4 (4)
Yb3i—O1—Yb1—Yb3180.0O12—Yb2—Yb3—O4161.48 (18)
Yb3—O5—Yb2—O4i115.71 (18)O1—Yb2—Yb3—O440.78 (12)
Yb1i—O5—Yb2—O4i18.56 (16)Yb1—Yb2—Yb3—O413.97 (12)
Yb3—O5—Yb2—O7iv90.75 (18)Yb3i—Yb2—Yb3—O440.78 (12)
Yb1i—O5—Yb2—O7iv172.10 (17)Yb1i—Yb2—Yb3—O495.83 (12)
Yb3—O5—Yb2—O346.9 (3)O4i—Yb2—Yb3—O565.0 (2)
Yb1i—O5—Yb2—O350.3 (2)O7iv—Yb2—Yb3—O589.7 (2)
Yb3—O5—Yb2—O218.99 (16)O3—Yb2—Yb3—O5146.6 (2)
Yb1i—O5—Yb2—O2116.14 (17)O2—Yb2—Yb3—O5151.0 (2)
Yb3—O5—Yb2—O15161.2 (3)O15—Yb2—Yb3—O5149.9 (5)
Yb1i—O5—Yb2—O15101.7 (4)O12—Yb2—Yb3—O514.8 (2)
Yb3—O5—Yb2—O12166.60 (19)O1—Yb2—Yb3—O5105.85 (17)
Yb1i—O5—Yb2—O1296.24 (17)Yb1—Yb2—Yb3—O5160.60 (17)
Yb3—O5—Yb2—O148.45 (10)Yb3i—Yb2—Yb3—O5105.85 (17)
Yb1i—O5—Yb2—O148.71 (9)Yb1i—Yb2—Yb3—O550.80 (17)
Yb3—O5—Yb2—Yb117.16 (15)O5—Yb2—Yb3—O2151.0 (2)
Yb1i—O5—Yb2—Yb179.99 (12)O4i—Yb2—Yb3—O2143.9 (2)
Yb3—O5—Yb2—Yb3i79.08 (14)O7iv—Yb2—Yb3—O261.3 (2)
Yb1i—O5—Yb2—Yb3i18.08 (14)O3—Yb2—Yb3—O262.4 (2)
Yb3—O5—Yb2—Yb1i97.15 (18)O15—Yb2—Yb3—O21.1 (5)
Yb1i—O5—Yb2—Yb397.15 (18)O12—Yb2—Yb3—O2136.2 (2)
Yb1—O3—Yb2—O548.0 (3)O1—Yb2—Yb3—O2103.11 (17)
Yb3i—O3—Yb2—O552.4 (2)Yb1—Yb2—Yb3—O248.36 (17)
Yb1—O3—Yb2—O4i117.69 (18)Yb3i—Yb2—Yb3—O2103.11 (17)
Yb3i—O3—Yb2—O4i17.29 (16)Yb1i—Yb2—Yb3—O2158.16 (17)
Yb1—O3—Yb2—O7iv78.4 (2)O5—Yb2—Yb3—O19110.7 (2)
Yb3i—O3—Yb2—O7iv178.84 (17)O4i—Yb2—Yb3—O19175.77 (18)
Yb1—O3—Yb2—O217.62 (16)O7iv—Yb2—Yb3—O1921.0 (2)
Yb3i—O3—Yb2—O2118.01 (18)O3—Yb2—Yb3—O19102.72 (18)
Yb1—O3—Yb2—O15145.0 (2)O2—Yb2—Yb3—O1940.3 (2)
Yb3i—O3—Yb2—O15114.6 (2)O15—Yb2—Yb3—O1939.2 (4)
Yb1—O3—Yb2—O12173.76 (18)O12—Yb2—Yb3—O1995.87 (19)
Yb3i—O3—Yb2—O1273.4 (3)O1—Yb2—Yb3—O19143.43 (14)
Yb1—O3—Yb2—O149.63 (10)Yb1—Yb2—Yb3—O1988.68 (14)
Yb3i—O3—Yb2—O150.77 (10)Yb3i—Yb2—Yb3—O19143.43 (14)
Yb3i—O3—Yb2—Yb1100.39 (19)Yb1i—Yb2—Yb3—O19161.52 (14)
Yb1—O3—Yb2—Yb3i100.39 (19)O5—Yb2—Yb3—O13iii30.6 (2)
Yb1—O3—Yb2—Yb1i79.93 (13)O4i—Yb2—Yb3—O13iii95.61 (19)
Yb3i—O3—Yb2—Yb1i20.46 (14)O7iv—Yb2—Yb3—O13iii59.1 (2)
Yb1—O3—Yb2—Yb318.86 (15)O3—Yb2—Yb3—O13iii177.12 (18)
Yb3i—O3—Yb2—Yb381.53 (13)O2—Yb2—Yb3—O13iii120.5 (2)
Yb1—O2—Yb2—O5118.95 (18)O15—Yb2—Yb3—O13iii119.4 (4)
Yb3—O2—Yb2—O518.93 (16)O12—Yb2—Yb3—O13iii15.7 (2)
Yb1—O2—Yb2—O4i49.6 (3)O1—Yb2—Yb3—O13iii136.41 (15)
Yb3—O2—Yb2—O4i50.4 (3)Yb1—Yb2—Yb3—O13iii168.84 (15)
Yb1—O2—Yb2—O7iv147.1 (2)Yb3i—Yb2—Yb3—O13iii136.41 (15)
Yb3—O2—Yb2—O7iv112.8 (2)Yb1i—Yb2—Yb3—O13iii81.36 (15)
Yb1—O2—Yb2—O317.41 (16)O5—Yb2—Yb3—O20121.1 (12)
Yb3—O2—Yb2—O3117.43 (17)O4i—Yb2—Yb3—O2056.1 (12)
Yb1—O2—Yb2—O1580.4 (2)O7iv—Yb2—Yb3—O20149.2 (12)
Yb3—O2—Yb2—O15179.61 (16)O3—Yb2—Yb3—O2025.4 (12)
Yb1—O2—Yb2—O12174.50 (19)O2—Yb2—Yb3—O2087.8 (12)
Yb3—O2—Yb2—O1274.5 (3)O15—Yb2—Yb3—O2088.9 (12)
Yb1—O2—Yb2—O150.10 (10)O12—Yb2—Yb3—O20136.0 (12)
Yb3—O2—Yb2—O149.93 (10)O1—Yb2—Yb3—O2015.3 (12)
Yb3—O2—Yb2—Yb1100.02 (19)Yb1—Yb2—Yb3—O2039.5 (12)
Yb1—O2—Yb2—Yb3i18.80 (15)Yb3i—Yb2—Yb3—O2015.3 (12)
Yb3—O2—Yb2—Yb3i81.22 (13)Yb1i—Yb2—Yb3—O2070.3 (12)
Yb1—O2—Yb2—Yb1i80.96 (13)O5—Yb2—Yb3—O1105.85 (17)
Yb3—O2—Yb2—Yb1i19.06 (14)O4i—Yb2—Yb3—O140.80 (11)
Yb1—O2—Yb2—Yb3100.02 (19)O7iv—Yb2—Yb3—O1164.45 (14)
S4—O15—Yb2—O525.1 (9)O3—Yb2—Yb3—O140.71 (11)
S4—O15—Yb2—O4i55.1 (6)O2—Yb2—Yb3—O1103.11 (16)
S4—O15—Yb2—O7iv97.8 (6)O15—Yb2—Yb3—O1104.2 (4)
S4—O15—Yb2—O3133.4 (6)O12—Yb2—Yb3—O1120.70 (13)
S4—O15—Yb2—O2160.2 (5)Yb1—Yb2—Yb3—O154.751 (7)
S4—O15—Yb2—O1219.6 (6)Yb3i—Yb2—Yb3—O10.0
S4—O15—Yb2—O1114.0 (5)Yb1i—Yb2—Yb3—O155.047 (7)
S4—O15—Yb2—Yb1156.6 (6)O5—Yb2—Yb3—Yb2i105.85 (17)
S4—O15—Yb2—Yb3i96.6 (6)O4i—Yb2—Yb3—Yb2i40.80 (11)
S4—O15—Yb2—Yb1i46.8 (7)O7iv—Yb2—Yb3—Yb2i164.45 (14)
S4—O15—Yb2—Yb3159.3 (3)O3—Yb2—Yb3—Yb2i40.71 (11)
S3—O12—Yb2—O5153.9 (5)O2—Yb2—Yb3—Yb2i103.11 (16)
S3—O12—Yb2—O4i69.3 (4)O15—Yb2—Yb3—Yb2i104.2 (4)
S3—O12—Yb2—O7iv112.7 (5)O12—Yb2—Yb3—Yb2i120.70 (13)
S3—O12—Yb2—O312.1 (6)O1—Yb2—Yb3—Yb2i0.0
S3—O12—Yb2—O2150.1 (4)Yb1—Yb2—Yb3—Yb2i54.751 (7)
S3—O12—Yb2—O1528.7 (4)Yb3i—Yb2—Yb3—Yb2i0.0
S3—O12—Yb2—O1110.1 (4)Yb1i—Yb2—Yb3—Yb2i55.047 (7)
S3—O12—Yb2—Yb191.0 (16)O5—Yb2—Yb3—Yb1i50.80 (17)
S3—O12—Yb2—Yb3i56.7 (5)O4i—Yb2—Yb3—Yb1i14.25 (11)
S3—O12—Yb2—Yb1i111.4 (4)O7iv—Yb2—Yb3—Yb1i140.51 (14)
S3—O12—Yb2—Yb3163.8 (4)O3—Yb2—Yb3—Yb1i95.76 (11)
Yb2i—O1—Yb2—O5104 (81)O2—Yb2—Yb3—Yb1i158.16 (16)
Yb1i—O1—Yb2—O545.72 (12)O15—Yb2—Yb3—Yb1i159.3 (4)
Yb1—O1—Yb2—O5134.28 (12)O12—Yb2—Yb3—Yb1i65.65 (13)
Yb3—O1—Yb2—O543.70 (12)O1—Yb2—Yb3—Yb1i55.047 (7)
Yb3i—O1—Yb2—O5136.30 (12)Yb1—Yb2—Yb3—Yb1i109.799 (8)
Yb2i—O1—Yb2—O4i165 (81)Yb3i—Yb2—Yb3—Yb1i55.047 (7)
Yb1i—O1—Yb2—O4i45.85 (12)O5—Yb2—Yb3—Yb1160.60 (17)
Yb1—O1—Yb2—O4i134.15 (12)O4i—Yb2—Yb3—Yb195.55 (12)
Yb3—O1—Yb2—O4i135.27 (12)O7iv—Yb2—Yb3—Yb1109.70 (14)
Yb3i—O1—Yb2—O4i44.73 (12)O3—Yb2—Yb3—Yb114.04 (11)
Yb2i—O1—Yb2—O7iv38 (82)O2—Yb2—Yb3—Yb148.36 (16)
Yb1i—O1—Yb2—O7iv111.4 (2)O15—Yb2—Yb3—Yb149.5 (4)
Yb1—O1—Yb2—O7iv68.6 (2)O12—Yb2—Yb3—Yb1175.45 (13)
Yb3—O1—Yb2—O7iv21.9 (2)O1—Yb2—Yb3—Yb154.751 (7)
Yb3i—O1—Yb2—O7iv158.1 (2)Yb3i—Yb2—Yb3—Yb154.751 (7)
Yb2i—O1—Yb2—O375 (81)Yb1i—Yb2—Yb3—Yb1109.799 (8)
Yb1i—O1—Yb2—O3135.58 (12)O3—Yb1—Yb3—O3i78.68 (18)
Yb1—O1—Yb2—O344.42 (12)O2—Yb1—Yb3—O3i143.2 (2)
Yb3—O1—Yb2—O3135.00 (12)O9—Yb1—Yb3—O3i117.8 (2)
Yb3i—O1—Yb2—O345.00 (12)O6—Yb1—Yb3—O3i47.1 (6)
Yb2i—O1—Yb2—O215 (81)O4—Yb1—Yb3—O3i65.6 (2)
Yb1i—O1—Yb2—O2134.53 (12)O5i—Yb1—Yb3—O3i2.07 (16)
Yb1—O1—Yb2—O245.47 (12)O18—Yb1—Yb3—O3i160.3 (2)
Yb3—O1—Yb2—O245.12 (12)O1—Yb1—Yb3—O3i39.04 (11)
Yb3i—O1—Yb2—O2134.88 (12)Yb2—Yb1—Yb3—O3i93.10 (11)
Yb2i—O1—Yb2—O1595 (81)Yb2i—Yb1—Yb3—O3i15.44 (11)
Yb1i—O1—Yb2—O15115.11 (18)Yb3i—Yb1—Yb3—O3i39.04 (11)
Yb1—O1—Yb2—O1564.89 (18)O3—Yb1—Yb3—O4144.3 (2)
Yb3—O1—Yb2—O15155.48 (18)O2—Yb1—Yb3—O4151.2 (2)
Yb3i—O1—Yb2—O1524.52 (18)O9—Yb1—Yb3—O452.2 (2)
Yb2i—O1—Yb2—O12151 (81)O6—Yb1—Yb3—O418.5 (7)
Yb1i—O1—Yb2—O121.90 (15)O5i—Yb1—Yb3—O463.5 (2)
Yb1—O1—Yb2—O12178.10 (15)O18—Yb1—Yb3—O4134.1 (2)
Yb3—O1—Yb2—O1291.32 (15)O1—Yb1—Yb3—O4104.63 (17)
Yb3i—O1—Yb2—O1288.68 (15)Yb2—Yb1—Yb3—O4158.70 (17)
Yb2i—O1—Yb2—Yb130 (79)Yb2i—Yb1—Yb3—O450.16 (17)
Yb1i—O1—Yb2—Yb1180.0Yb3i—Yb1—Yb3—O4104.63 (17)
Yb3—O1—Yb2—Yb190.586 (9)O3—Yb1—Yb3—O51.88 (16)
Yb3i—O1—Yb2—Yb189.414 (9)O2—Yb1—Yb3—O562.7 (2)
Yb2i—O1—Yb2—Yb3i120 (79)O9—Yb1—Yb3—O5161.6 (2)
Yb1i—O1—Yb2—Yb3i90.586 (9)O6—Yb1—Yb3—O5127.6 (6)
Yb1—O1—Yb2—Yb3i89.414 (9)O4—Yb1—Yb3—O5146.2 (2)
Yb3—O1—Yb2—Yb3i180.0O5i—Yb1—Yb3—O582.64 (16)
Yb2i—O1—Yb2—Yb1i150 (79)O18—Yb1—Yb3—O579.7 (2)
Yb1—O1—Yb2—Yb1i180.0O1—Yb1—Yb3—O541.53 (11)
Yb3—O1—Yb2—Yb1i89.414 (9)Yb2—Yb1—Yb3—O512.54 (11)
Yb3i—O1—Yb2—Yb1i90.586 (9)Yb2i—Yb1—Yb3—O596.00 (11)
Yb2i—O1—Yb2—Yb360 (79)Yb3i—Yb1—Yb3—O541.52 (11)
Yb1i—O1—Yb2—Yb389.414 (9)O3—Yb1—Yb3—O264.6 (2)
Yb1—O1—Yb2—Yb390.586 (9)O9—Yb1—Yb3—O298.9 (3)
Yb3i—O1—Yb2—Yb3180.0O6—Yb1—Yb3—O2169.7 (7)
O3—Yb1—Yb2—O5145.8 (2)O4—Yb1—Yb3—O2151.2 (2)
O2—Yb1—Yb2—O560.9 (2)O5i—Yb1—Yb3—O2145.3 (2)
O9—Yb1—Yb2—O577.0 (3)O18—Yb1—Yb3—O217.0 (2)
O6—Yb1—Yb2—O5158.4 (2)O1—Yb1—Yb3—O2104.21 (17)
O4—Yb1—Yb2—O50.90 (16)Yb2—Yb1—Yb3—O250.15 (17)
O5i—Yb1—Yb2—O582.09 (17)Yb2i—Yb1—Yb3—O2158.69 (17)
O18—Yb1—Yb2—O5134.48 (18)Yb3i—Yb1—Yb3—O2104.21 (17)
O1—Yb1—Yb2—O541.83 (12)O3—Yb1—Yb3—O19121.18 (18)
Yb2i—Yb1—Yb2—O541.83 (12)O2—Yb1—Yb3—O1956.6 (2)
Yb3i—Yb1—Yb2—O597.74 (12)O9—Yb1—Yb3—O1942.3 (2)
Yb3—Yb1—Yb2—O512.84 (12)O6—Yb1—Yb3—O19113.1 (7)
O3—Yb1—Yb2—O4i62.2 (2)O4—Yb1—Yb3—O1994.5 (2)
O2—Yb1—Yb2—O4i144.4 (2)O5i—Yb1—Yb3—O19158.06 (17)
O9—Yb1—Yb2—O4i160.5 (3)O18—Yb1—Yb3—O1939.6 (2)
O6—Yb1—Yb2—O4i74.91 (19)O1—Yb1—Yb3—O19160.83 (13)
O4—Yb1—Yb2—O4i82.63 (17)Yb2—Yb1—Yb3—O19106.76 (13)
O5i—Yb1—Yb2—O4i1.44 (15)Yb2i—Yb1—Yb3—O19144.70 (13)
O18—Yb1—Yb2—O4i142.00 (17)Yb3i—Yb1—Yb3—O19160.83 (13)
O1—Yb1—Yb2—O4i41.70 (11)O3—Yb1—Yb3—O13iii70.3 (6)
Yb2i—Yb1—Yb2—O4i41.70 (11)O2—Yb1—Yb3—O13iii5.8 (6)
Yb3i—Yb1—Yb2—O4i14.21 (11)O9—Yb1—Yb3—O13iii93.1 (6)
Yb3—Yb1—Yb2—O4i96.37 (11)O6—Yb1—Yb3—O13iii163.9 (8)
O3—Yb1—Yb2—O7iv120.5 (2)O4—Yb1—Yb3—O13iii145.4 (6)
O2—Yb1—Yb2—O7iv32.8 (2)O5i—Yb1—Yb3—O13iii151.1 (6)
O9—Yb1—Yb2—O7iv16.7 (3)O18—Yb1—Yb3—O13iii11.3 (6)
O6—Yb1—Yb2—O7iv107.9 (2)O1—Yb1—Yb3—O13iii110.0 (6)
O4—Yb1—Yb2—O7iv94.60 (19)Yb2—Yb1—Yb3—O13iii55.9 (6)
O5i—Yb1—Yb2—O7iv175.79 (18)Yb2i—Yb1—Yb3—O13iii164.5 (6)
O18—Yb1—Yb2—O7iv40.8 (2)Yb3i—Yb1—Yb3—O13iii110.0 (6)
O1—Yb1—Yb2—O7iv135.53 (15)O3—Yb1—Yb3—O20161.01 (19)
Yb2i—Yb1—Yb2—O7iv135.53 (15)O2—Yb1—Yb3—O20134.4 (2)
Yb3i—Yb1—Yb2—O7iv168.56 (15)O9—Yb1—Yb3—O2035.5 (2)
Yb3—Yb1—Yb2—O7iv80.86 (15)O6—Yb1—Yb3—O2035.3 (7)
O2—Yb1—Yb2—O3153.3 (2)O4—Yb1—Yb3—O2016.7 (2)
O9—Yb1—Yb2—O3137.2 (3)O5i—Yb1—Yb3—O2080.25 (18)
O6—Yb1—Yb2—O312.7 (2)O18—Yb1—Yb3—O20117.4 (2)
O4—Yb1—Yb2—O3144.9 (2)O1—Yb1—Yb3—O20121.36 (15)
O5i—Yb1—Yb2—O363.7 (2)Yb2—Yb1—Yb3—O20175.42 (15)
O18—Yb1—Yb2—O379.7 (2)Yb2i—Yb1—Yb3—O2066.89 (15)
O1—Yb1—Yb2—O3103.95 (17)Yb3i—Yb1—Yb3—O20121.36 (15)
Yb2i—Yb1—Yb2—O3103.95 (17)O3—Yb1—Yb3—O139.65 (12)
Yb3i—Yb1—Yb2—O348.04 (17)O2—Yb1—Yb3—O1104.21 (17)
Yb3—Yb1—Yb2—O3158.62 (17)O9—Yb1—Yb3—O1156.87 (18)
O3—Yb1—Yb2—O2153.3 (2)O6—Yb1—Yb3—O186.1 (6)
O9—Yb1—Yb2—O216.1 (3)O4—Yb1—Yb3—O1104.63 (17)
O6—Yb1—Yb2—O2140.7 (2)O5i—Yb1—Yb3—O141.11 (11)
O4—Yb1—Yb2—O261.8 (2)O18—Yb1—Yb3—O1121.26 (16)
O5i—Yb1—Yb2—O2143.0 (2)Yb2—Yb1—Yb3—O154.062 (7)
O18—Yb1—Yb2—O273.6 (2)Yb2i—Yb1—Yb3—O154.473 (7)
O1—Yb1—Yb2—O2102.74 (17)Yb3i—Yb1—Yb3—O10.0
Yb2i—Yb1—Yb2—O2102.74 (17)O3—Yb1—Yb3—Yb2i94.12 (12)
Yb3i—Yb1—Yb2—O2158.65 (17)O2—Yb1—Yb3—Yb2i158.69 (17)
Yb3—Yb1—Yb2—O248.07 (17)O9—Yb1—Yb3—Yb2i102.40 (18)
O3—Yb1—Yb2—O1535.0 (2)O6—Yb1—Yb3—Yb2i31.6 (6)
O2—Yb1—Yb2—O15118.3 (2)O4—Yb1—Yb3—Yb2i50.16 (17)
O9—Yb1—Yb2—O15102.2 (3)O5i—Yb1—Yb3—Yb2i13.36 (11)
O6—Yb1—Yb2—O1522.4 (2)O18—Yb1—Yb3—Yb2i175.73 (16)
O4—Yb1—Yb2—O15179.90 (18)O1—Yb1—Yb3—Yb2i54.473 (7)
O5i—Yb1—Yb2—O1598.71 (18)Yb2—Yb1—Yb3—Yb2i108.535 (8)
O18—Yb1—Yb2—O1544.72 (19)Yb3i—Yb1—Yb3—Yb2i54.473 (7)
O1—Yb1—Yb2—O15138.98 (14)O3—Yb1—Yb3—Yb1i39.65 (12)
Yb2i—Yb1—Yb2—O15138.98 (14)O2—Yb1—Yb3—Yb1i104.21 (17)
Yb3i—Yb1—Yb2—O1583.07 (14)O9—Yb1—Yb3—Yb1i156.87 (18)
Yb3—Yb1—Yb2—O15166.35 (14)O6—Yb1—Yb3—Yb1i86.1 (6)
O3—Yb1—Yb2—O1283.6 (16)O4—Yb1—Yb3—Yb1i104.63 (17)
O2—Yb1—Yb2—O12123.1 (15)O5i—Yb1—Yb3—Yb1i41.11 (11)
O9—Yb1—Yb2—O12139.1 (16)O18—Yb1—Yb3—Yb1i121.26 (16)
O6—Yb1—Yb2—O1296.3 (15)O1—Yb1—Yb3—Yb1i0.0
O4—Yb1—Yb2—O1261.3 (15)Yb2—Yb1—Yb3—Yb1i54.062 (7)
O5i—Yb1—Yb2—O1219.9 (15)Yb2i—Yb1—Yb3—Yb1i54.473 (7)
O18—Yb1—Yb2—O12163.4 (15)Yb3i—Yb1—Yb3—Yb1i0.0
O1—Yb1—Yb2—O1220.3 (15)O3—Yb1—Yb3—Yb214.41 (12)
Yb2i—Yb1—Yb2—O1220.3 (15)O2—Yb1—Yb3—Yb250.15 (17)
Yb3i—Yb1—Yb2—O1235.6 (15)O9—Yb1—Yb3—Yb2149.07 (18)
Yb3—Yb1—Yb2—O1275.0 (15)O6—Yb1—Yb3—Yb2140.1 (6)
O3—Yb1—Yb2—O1103.95 (17)O4—Yb1—Yb3—Yb2158.70 (17)
O2—Yb1—Yb2—O1102.74 (17)O5i—Yb1—Yb3—Yb295.17 (11)
O9—Yb1—Yb2—O1118.8 (3)O18—Yb1—Yb3—Yb267.20 (16)
O6—Yb1—Yb2—O1116.61 (16)O1—Yb1—Yb3—Yb254.062 (7)
O4—Yb1—Yb2—O140.93 (11)Yb2i—Yb1—Yb3—Yb2108.535 (8)
O5i—Yb1—Yb2—O140.26 (11)Yb3i—Yb1—Yb3—Yb254.062 (7)
O18—Yb1—Yb2—O1176.30 (13)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x1, y, z; (iii) x+2, y+1, z+1; (iv) x+1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2···O16v0.82 (4)2.23 (5)2.923 (7)143 (7)
O3—H3···O11vi0.82 (5)2.05 (4)2.789 (7)149 (7)
O4—H4···O14i0.82 (6)2.55 (5)3.220 (8)140 (7)
O5—H5···O12iii0.82 (4)2.24 (3)3.029 (6)162 (7)
O18—H18A···O16v0.82 (7)2.03 (7)2.805 (7)157 (8)
O18—H18B···O14vii0.82 (5)2.47 (8)2.880 (7)112 (7)
O19—H19A···O10iv0.82 (6)1.88 (5)2.682 (8)166 (7)
O19—H19B···O8viii0.82 (5)1.95 (3)2.708 (7)154 (7)
O20—H20A···O17i0.82 (5)2.09 (3)2.877 (7)159 (8)
O20—H20B···O17ix0.82 (5)2.18 (4)2.900 (7)148 (7)
Symmetry codes: (i) x+1, y+1, z+1; (iii) x+2, y+1, z+1; (iv) x+1, y, z; (v) x+3/2, y1/2, z+3/2; (vi) x+1/2, y+1/2, z+3/2; (vii) x1/2, y+3/2, z+1/2; (viii) x+1/2, y1/2, z+3/2; (ix) x, y1, z.

Experimental details

Crystal data
Chemical formula[Yb6(CH2O6S2)4(OH)8O(H2O)6]
Mr1994.98
Crystal system, space groupMonoclinic, P21/n
Temperature (K)296
a, b, c (Å)8.7633 (2), 12.4480 (2), 16.2201 (3)
β (°) 96.158 (1)
V3)1759.17 (6)
Z2
Radiation typeMo Kα
µ (mm1)16.39
Crystal size (mm)0.20 × 0.15 × 0.15
Data collection
DiffractometerBruker SMART APEXII
diffractometer
Absorption correctionMulti-scan
(SADABS; Bruker, 2000)
Tmin, Tmax0.06, 0.09
No. of measured, independent and
observed [I > 2σ(I)] reflections
14471, 3100, 2962
Rint0.030
(sin θ/λ)max1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.028, 0.075, 1.06
No. of reflections3100
No. of parameters289
No. of restraints13
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.95, 1.50

Computer programs: APEX2 (Bruker, 2004), SAINT (Bruker, 2004), SHELXS97 (Sheldrick, 2008), ORTEP-3 for Windows (Farrugia, 1997), SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003).

Selected geometric parameters (Å, º) top
O1—Yb22.4001 (3)O3—Yb22.309 (4)
O1—Yb12.4357 (3)O4—Yb32.282 (5)
O1—Yb32.4736 (3)O4—Yb2i2.297 (5)
O2—Yb12.276 (4)O4—Yb12.324 (4)
O2—Yb32.309 (5)O5—Yb22.272 (4)
O2—Yb22.313 (4)O5—Yb32.308 (4)
O3—Yb12.254 (4)O5—Yb1i2.334 (5)
O3—Yb3i2.273 (4)
Yb2i—O1—Yb190.266 (9)Yb1—O1—Yb390.589 (9)
Yb2—O1—Yb189.734 (9)Yb2—O1—Yb3i89.287 (9)
Yb2—O1—Yb390.713 (9)Yb1—O1—Yb3i89.411 (9)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2···O16ii0.82 (4)2.23 (5)2.923 (7)143 (7)
O3—H3···O11iii0.82 (5)2.05 (4)2.789 (7)149 (7)
O4—H4···O14i0.82 (6)2.55 (5)3.220 (8)140 (7)
O5—H5···O12iv0.82 (4)2.24 (3)3.029 (6)162 (7)
O18—H18A···O16ii0.82 (7)2.03 (7)2.805 (7)157 (8)
O18—H18B···O14v0.82 (5)2.47 (8)2.880 (7)112 (7)
O19—H19A···O10vi0.82 (6)1.88 (5)2.682 (8)166 (7)
O19—H19B···O8vii0.82 (5)1.95 (3)2.708 (7)154 (7)
O20—H20A···O17i0.82 (5)2.09 (3)2.877 (7)159 (8)
O20—H20B···O17viii0.82 (5)2.18 (4)2.900 (7)148 (7)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+3/2, y1/2, z+3/2; (iii) x+1/2, y+1/2, z+3/2; (iv) x+2, y+1, z+1; (v) x1/2, y+3/2, z+1/2; (vi) x+1, y, z; (vii) x+1/2, y1/2, z+3/2; (viii) x, y1, z.
 

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