metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

Bis[μ-2-(4-hy­dr­oxy­phen­yl)acetato]-κ3O,O′:O;κ3O:O,O′-bis­­{aqua­(4,4′-bi­pyridine-κN)bis­­[2-(4-hy­dr­oxy­phen­yl)acetato-κ2O,O′]ytterbium(III)} monohydrate

aCollege of Chemistry and Life Sciences, Zhejiang Normal University, Jinhua 321004, People's Republic of China, and Zhejiang Normal University Xingzhi College, Jinhua 321004, People's Republic of China
*Correspondence e-mail: sky53@zjnu.cn

(Received 21 October 2010; accepted 26 October 2010; online 31 October 2010)

In the title dinuclear complex, [Yb2(C8H7O3)6(C10H8N2)2(H2O)2]·H2O, the YbIII atoms are coordinated by eight O atoms from four 2-(4-hy­droxy­phen­yl)acetate (HPAA) ligands and a water mol­ecule, and one N atom from a 4,4′-bipyridine (bipy) ligand in a distorted tricapped trigonal–prismatic geometry. Whereas four HPAA ligands coordinate to just two YbIII atoms, the remaining two ligands bridge the two YbIII atoms. In the crystal structure, O—H⋯O and O—H⋯N hydrogen bonds link the mol­ecules into a three-dimensional network.

Related literature

For applications of carb­oxy­lic metal–organic complexes, see: Liu et al. (2010[Liu, J.-L., Li, H.-Q. & Zhao, G.-L. (2010). Acta Cryst. E66, m9.]); Wang & Sevov (2008[Wang, X.-X. & Sevov, S. (2008). Inorg. Chem. 47, 1037-1043.]); Fang & Zhang (2006[Fang, R.-Q. & Zhang, X.-M. (2006). Inorg. Chem. 45, 4801-4810.]); Wang et al. (2010[Wang, G.-H., Lei, Y.-Q. & Wang, N. (2010). Cryst. Growth Des. 10, 4060-4067.]).

[Scheme 1]

Experimental

Crystal data
  • [Yb2(C8H7O3)6(C10H8N2)2(H2O)2]·H2O

  • Mr = 1619.31

  • Triclinic, [P \overline 1]

  • a = 11.6885 (1) Å

  • b = 16.1322 (2) Å

  • c = 18.456 (2) Å

  • α = 83.269 (1)°

  • β = 72.377 (1)°

  • γ = 71.441 (1)°

  • V = 3143.4 (3) Å3

  • Z = 2

  • Mo Kα radiation

  • μ = 3.04 mm−1

  • T = 296 K

  • 0.15 × 0.13 × 0.12 mm

Data collection
  • Bruker APEXII area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.640, Tmax = 0.694

  • 41713 measured reflections

  • 11017 independent reflections

  • 8916 reflections with I > 2σ(I)

  • Rint = 0.039

Refinement
  • R[F2 > 2σ(F2)] = 0.025

  • wR(F2) = 0.070

  • S = 1.12

  • 11017 reflections

  • 874 parameters

  • 9 restraints

  • H atoms treated by a mixture of independent and constrained refinement

  • Δρmax = 0.59 e Å−3

  • Δρmin = −0.66 e Å−3

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A DA D—H⋯A
O6—H6B⋯O15i 0.82 1.90 2.715 (4) 174
O9—H9A⋯O3ii 0.82 1.94 2.761 (5) 173
O12—H12A⋯O18iii 0.82 1.92 2.735 (5) 171
O15—H15C⋯O3W 0.82 1.85 2.645 (5) 162
O2W—H2WA⋯N2ii 0.85 (2) 1.98 (2) 2.820 (5) 176 (6)
O1W—H1WA⋯O4 0.83 (5) 1.95 (3) 2.731 (4) 156 (5)
O2W—H2WB⋯O13 0.84 (6) 2.02 (3) 2.741 (4) 144 (5)
O1W—H1WB⋯N4iii 0.84 (2) 1.98 (3) 2.779 (5) 159 (6)
O3W—H3WA⋯O12ii 0.81 (6) 2.01 (3) 2.797 (5) 164 (7)
Symmetry codes: (i) x+1, y-1, z; (ii) x, y+1, z; (iii) x, y-1, z.

Data collection: APEX2 (Bruker, 2006[Bruker (2006). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2006[Bruker (2006). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: XP (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXL97.

Supporting information


Comment top

The design and synthesis of carboxylic metal–organic complexes have been of an increasing interest for decades owing to their potential practical applications in fluorescence or magnetism (Wang et al., 2010; Fang & Zhang, 2006; Wang & Sevov, 2008; Liu et al., 2010). The title compound consists of six HPPA ligands, two bipy molecules and three water molecules. In the bicentric complex, every Yb atom is coordinated by seven O atoms from four HPPA ligands, one N atom from 4,4'-bipyridine ligand and one O atom from a water molecule. The Yb atom is nine coordinated. The YbIII atom is in a distorted capped pentagonal prism environment. The Yb—O bond lengths range from 2.297 (3)–2.569 (3) Å. The Yb—N distances range from 2.494 (3)–2.509 (3) Å. The Yb—O(water) bond lengths range from 2.327 (3)–2.338 (3) Å, is slightly shorter than other Yb—O bonds. In addition, there are plenty of hydrogen bonds in the crystal structure due to the existence of dissociative water and crystal water molecules. The occurrence of numerous O—H···O involving coordinated and non-coordinated water molecules build up an intricated three-dimensional network.

Related literature top

For applications of carboxylic metal–organic complexes, see: Liu et al. (2010); Wang & Sevov (2008); Fang & Zhang (2006); Wang et al. (2010).

Experimental top

All reagents and solvents used were of commercially available quality and without purified before using. p-hydroxyphenylacetic acid (HPAA) (0.456 g, 3 mmol) and sodium hydroxide (0.12 g, 3 mmol) were mixed together in water (10 ml), then Yb[(NO3)3] (0.360 g, 1 mmol) dissolved in water (10 ml) was added to the above solution. After stirring for one hour, an ethanol (5 ml) solution of 4,4'-bipyridine (0.156 g, 1 mmol) was slowly dripped into the above solution with stirring for three hours. After filtration, the filtrate was allowed to stand at room temperature, and single crystals suitable were obtained after one week.

Refinement top

H atoms excluding the water H atoms were geometrically positioned and treated as riding with C—H = 0.97 Å (methylene) or 0.93 Å (aromatic) and O—H = 0.82 Å with Uiso(H) = 1.2Ueq(C) or Uiso(H) = 1.5Ueq(O). The H atoms of the water molecules were located in a difference Fourier map. Their coordinates were refined using restraints [O—H = 0.82 (1)Å and H···H = 1.39 (2) Å] with Uiso(H) = 1.5Ueq(O).

Structure description top

The design and synthesis of carboxylic metal–organic complexes have been of an increasing interest for decades owing to their potential practical applications in fluorescence or magnetism (Wang et al., 2010; Fang & Zhang, 2006; Wang & Sevov, 2008; Liu et al., 2010). The title compound consists of six HPPA ligands, two bipy molecules and three water molecules. In the bicentric complex, every Yb atom is coordinated by seven O atoms from four HPPA ligands, one N atom from 4,4'-bipyridine ligand and one O atom from a water molecule. The Yb atom is nine coordinated. The YbIII atom is in a distorted capped pentagonal prism environment. The Yb—O bond lengths range from 2.297 (3)–2.569 (3) Å. The Yb—N distances range from 2.494 (3)–2.509 (3) Å. The Yb—O(water) bond lengths range from 2.327 (3)–2.338 (3) Å, is slightly shorter than other Yb—O bonds. In addition, there are plenty of hydrogen bonds in the crystal structure due to the existence of dissociative water and crystal water molecules. The occurrence of numerous O—H···O involving coordinated and non-coordinated water molecules build up an intricated three-dimensional network.

For applications of carboxylic metal–organic complexes, see: Liu et al. (2010); Wang & Sevov (2008); Fang & Zhang (2006); Wang et al. (2010).

Computing details top

Data collection: APEX2 (Bruker, 2006); cell refinement: SAINT (Bruker, 2006); data reduction: SAINT (Bruker, 2006); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP (Sheldrick, 2008); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. The molecular structure of the title complex, showing the atom-labelling scheme. Displacement ellipsoids are drawn at the 50% probability level.
Bis[µ-2-(4-hydroxyphenyl)acetato]- κ3O,O':O;κ3O:O,O'- bis{aqua(4,4'-bipyridine-κN)bis[2-(4-hydroxyphenyl)acetato- κ2O,O']ytterbium(III)} monohydrate top
Crystal data top
[Yb2(C8H7O3)6(C10H8N2)2(H2O)2]·H2OZ = 2
Mr = 1619.31F(000) = 1616
Triclinic, P1Dx = 1.711 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 11.6885 (1) ÅCell parameters from 9903 reflections
b = 16.1322 (2) Åθ = 1.2–25.0°
c = 18.456 (2) ŵ = 3.04 mm1
α = 83.269 (1)°T = 296 K
β = 72.377 (1)°Block, colourless
γ = 71.441 (1)°0.15 × 0.13 × 0.12 mm
V = 3143.4 (3) Å3
Data collection top
Bruker APEXII area-detector
diffractometer
11017 independent reflections
Radiation source: fine-focus sealed tube8916 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.039
φ and ω scansθmax = 25.0°, θmin = 1.2°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1313
Tmin = 0.640, Tmax = 0.694k = 1917
41713 measured reflectionsl = 2121
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)] = 0.025Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.070H atoms treated by a mixture of independent and constrained refinement
S = 1.12 w = 1/[σ2(Fo2) + (0.0324P)2 + 0.1358P]
where P = (Fo2 + 2Fc2)/3
11017 reflections(Δ/σ)max = 0.002
874 parametersΔρmax = 0.59 e Å3
9 restraintsΔρmin = 0.66 e Å3
Crystal data top
[Yb2(C8H7O3)6(C10H8N2)2(H2O)2]·H2Oγ = 71.441 (1)°
Mr = 1619.31V = 3143.4 (3) Å3
Triclinic, P1Z = 2
a = 11.6885 (1) ÅMo Kα radiation
b = 16.1322 (2) ŵ = 3.04 mm1
c = 18.456 (2) ÅT = 296 K
α = 83.269 (1)°0.15 × 0.13 × 0.12 mm
β = 72.377 (1)°
Data collection top
Bruker APEXII area-detector
diffractometer
11017 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
8916 reflections with I > 2σ(I)
Tmin = 0.640, Tmax = 0.694Rint = 0.039
41713 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0259 restraints
wR(F2) = 0.070H atoms treated by a mixture of independent and constrained refinement
S = 1.12Δρmax = 0.59 e Å3
11017 reflectionsΔρmin = 0.66 e Å3
874 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Yb10.227023 (15)0.136366 (10)0.219116 (10)0.02695 (6)
Yb20.369022 (15)0.291979 (10)0.301700 (9)0.02563 (6)
N10.1895 (3)0.0073 (2)0.21880 (19)0.0312 (8)
N20.1122 (4)0.4310 (3)0.2713 (3)0.0636 (13)
N30.4109 (3)0.4338 (2)0.30794 (18)0.0316 (8)
N40.4624 (5)0.8643 (3)0.2729 (3)0.0650 (14)
O1W0.4082 (3)0.04386 (17)0.24614 (18)0.0357 (7)
O10.1484 (3)0.1018 (2)0.34968 (16)0.0454 (8)
O2W0.1795 (3)0.38500 (18)0.28430 (18)0.0384 (7)
O20.2446 (2)0.20067 (16)0.33258 (15)0.0310 (6)
O30.3306 (3)0.21343 (19)0.56157 (19)0.0557 (9)
H3B0.40170.22780.56680.084*
O3W0.0538 (4)0.7316 (3)0.0107 (2)0.0675 (10)
O40.5119 (2)0.14943 (16)0.29386 (17)0.0364 (7)
O50.5877 (3)0.25815 (17)0.25297 (17)0.0417 (7)
O60.7879 (3)0.24453 (18)0.28088 (19)0.0544 (9)
H6B0.81370.26820.23960.082*
O70.4396 (3)0.2726 (2)0.41757 (17)0.0484 (8)
O80.2440 (3)0.34127 (19)0.42558 (16)0.0407 (7)
O90.1528 (4)0.7131 (2)0.5514 (2)0.0739 (11)
H9A0.20940.73090.55450.111*
O100.1829 (3)0.1677 (2)0.0889 (2)0.0597 (9)
O110.3566 (3)0.0745 (2)0.10141 (17)0.0491 (8)
O120.1734 (3)0.2319 (2)0.0129 (2)0.0671 (10)
H12A0.23490.27180.03340.081*
O130.0898 (2)0.27919 (17)0.22449 (17)0.0365 (7)
O140.0091 (3)0.17273 (18)0.23625 (19)0.0465 (8)
O150.1271 (3)0.66678 (19)0.14944 (19)0.0634 (10)
H15C0.10070.67570.10360.095*
O160.3545 (2)0.23006 (16)0.18866 (15)0.0299 (6)
O170.4159 (3)0.34714 (18)0.16556 (15)0.0364 (7)
O180.3592 (3)0.62591 (18)0.08311 (17)0.0463 (8)
H18B0.43120.62620.10590.069*
C10.2257 (5)0.0468 (3)0.4865 (2)0.0407 (11)
C20.3512 (5)0.0014 (3)0.4720 (2)0.0477 (12)
H2A0.41220.02500.44530.057*
C30.3889 (4)0.0878 (3)0.4960 (3)0.0466 (12)
H3A0.47400.11870.48540.056*
C40.2997 (4)0.1277 (3)0.5358 (2)0.0394 (11)
C50.1735 (4)0.0816 (3)0.5507 (3)0.0410 (11)
H5A0.11280.10850.57700.049*
C60.1380 (4)0.0046 (3)0.5262 (2)0.0418 (11)
H6A0.05280.03520.53660.050*
C70.1858 (6)0.1407 (3)0.4592 (3)0.0563 (14)
H7A0.23980.17110.46780.068*
H7B0.10030.16900.48870.068*
C80.1921 (4)0.1482 (3)0.3758 (2)0.0336 (10)
C90.7528 (4)0.0212 (3)0.2546 (2)0.0319 (9)
C100.8073 (4)0.0319 (3)0.1930 (2)0.0376 (10)
H10A0.83630.00770.14530.045*
C110.8206 (4)0.1211 (3)0.1997 (2)0.0384 (10)
H11A0.85770.15560.15690.046*
C120.7789 (4)0.1581 (3)0.2699 (3)0.0370 (10)
C130.7232 (4)0.1059 (3)0.3331 (3)0.0410 (11)
H13A0.69450.13020.38070.049*
C140.7105 (4)0.0176 (3)0.3250 (2)0.0382 (11)
H14A0.67270.01700.36780.046*
C150.7384 (4)0.1179 (2)0.2472 (2)0.0350 (10)
H15A0.77980.13130.28060.042*
H15B0.78230.13070.19550.042*
C160.6061 (4)0.1776 (3)0.2652 (2)0.0304 (9)
C170.2678 (4)0.4420 (3)0.5429 (2)0.0401 (11)
C180.1482 (4)0.4916 (3)0.5393 (2)0.0430 (11)
H18A0.09250.46400.53400.052*
C190.1112 (5)0.5826 (3)0.5435 (2)0.0471 (12)
H19A0.03010.61530.54270.057*
C200.1936 (5)0.6237 (3)0.5488 (3)0.0472 (12)
C210.3114 (5)0.5753 (3)0.5539 (3)0.0504 (12)
H21A0.36690.60310.55920.060*
C220.3469 (4)0.4858 (3)0.5513 (3)0.0458 (12)
H22A0.42650.45370.55520.055*
C230.3104 (5)0.3440 (3)0.5360 (2)0.0478 (12)
H23A0.24700.32020.57050.057*
H23B0.38750.31960.55090.057*
C240.3328 (5)0.3175 (3)0.4558 (2)0.0371 (10)
C250.2749 (4)0.0063 (3)0.0148 (2)0.0365 (10)
C260.1592 (4)0.0134 (3)0.0282 (2)0.0423 (11)
H26A0.10210.03330.05760.051*
C270.1263 (4)0.0887 (3)0.0285 (3)0.0467 (12)
H27A0.04800.09230.05830.056*
C280.2086 (4)0.1578 (3)0.0148 (3)0.0427 (11)
C290.3235 (4)0.1515 (3)0.0593 (3)0.0462 (12)
H29A0.37920.19790.08970.055*
C300.3563 (4)0.0773 (3)0.0591 (3)0.0442 (11)
H30A0.43470.07430.08910.053*
C310.3125 (4)0.0758 (3)0.0168 (2)0.0427 (11)
H31A0.40220.06330.04070.051*
H31B0.26920.12060.04740.051*
C320.2810 (5)0.1098 (3)0.0617 (3)0.0408 (11)
C330.1217 (4)0.4080 (3)0.1977 (3)0.0387 (11)
C340.1014 (5)0.4400 (3)0.1243 (3)0.0517 (13)
H34A0.08660.40290.08540.062*
C350.1020 (5)0.5256 (3)0.1061 (3)0.0497 (12)
H35A0.08850.54560.05580.060*
C360.1226 (4)0.5808 (3)0.1627 (3)0.0383 (10)
C370.1416 (5)0.5502 (3)0.2363 (3)0.0485 (12)
H37A0.15510.58740.27490.058*
C380.1408 (4)0.4653 (3)0.2536 (3)0.0460 (12)
H38A0.15330.44550.30400.055*
C390.1227 (4)0.3157 (3)0.2173 (3)0.0514 (13)
H39A0.14390.29440.17760.062*
H39B0.18910.31560.26400.062*
C400.0020 (4)0.2522 (3)0.2276 (2)0.0334 (10)
C410.3569 (4)0.3849 (3)0.0245 (2)0.0362 (10)
C420.4591 (4)0.3926 (3)0.0351 (2)0.0415 (11)
H42A0.52750.34320.05070.050*
C430.4616 (4)0.4719 (3)0.0717 (2)0.0427 (11)
H43A0.53130.47570.11140.051*
C440.3614 (4)0.5451 (3)0.0495 (2)0.0358 (10)
C450.2579 (4)0.5391 (3)0.0091 (2)0.0401 (11)
H45A0.18980.58870.02450.048*
C460.2562 (4)0.4597 (3)0.0446 (2)0.0406 (11)
H46A0.18510.45590.08330.049*
C470.3539 (5)0.3003 (3)0.0672 (2)0.0426 (11)
H47A0.41720.25290.03650.051*
H47B0.27260.29220.07380.051*
C480.3763 (4)0.2935 (3)0.1439 (2)0.0303 (9)
C490.2721 (4)0.0753 (3)0.1783 (2)0.0352 (10)
H49A0.34500.06750.14410.042*
C500.2544 (4)0.1574 (3)0.1845 (3)0.0394 (11)
H50A0.31500.20290.15510.047*
C510.1474 (4)0.1715 (3)0.2343 (2)0.0347 (10)
C520.0606 (4)0.1001 (3)0.2744 (3)0.0417 (11)
H52A0.01420.10570.30800.050*
C530.0841 (4)0.0208 (3)0.2651 (3)0.0395 (11)
H53A0.02330.02610.29250.047*
C540.1774 (6)0.4055 (3)0.2063 (4)0.0668 (16)
H54A0.21940.44650.16830.080*
C550.1882 (5)0.3230 (3)0.1905 (3)0.0584 (14)
H55A0.23460.30920.14270.070*
C560.1301 (4)0.2600 (3)0.2456 (3)0.0415 (11)
C570.0585 (5)0.2856 (3)0.3136 (3)0.0596 (15)
H57A0.01450.24610.35260.072*
C580.0528 (5)0.3702 (4)0.3229 (4)0.0755 (19)
H58A0.00350.38560.36910.091*
C590.5173 (4)0.4507 (3)0.2663 (3)0.0375 (10)
H59A0.58190.40540.23890.045*
C600.5361 (4)0.5309 (3)0.2618 (3)0.0418 (11)
H60A0.61130.53900.23090.050*
C610.4446 (4)0.6000 (3)0.3028 (2)0.0378 (10)
C620.3378 (5)0.5814 (3)0.3494 (3)0.0424 (11)
H62A0.27510.62440.38060.051*
C630.3235 (4)0.4999 (3)0.3500 (2)0.0384 (10)
H63A0.24970.49010.38110.046*
C640.3836 (7)0.8402 (3)0.3321 (3)0.0690 (18)
H64A0.32900.88290.36660.083*
C650.3752 (6)0.7549 (3)0.3472 (3)0.0561 (14)
H65A0.31870.74150.39100.067*
C660.4538 (5)0.6908 (3)0.2949 (3)0.0443 (12)
C670.5397 (5)0.7153 (3)0.2332 (3)0.0598 (15)
H67A0.59590.67440.19740.072*
C680.5411 (5)0.8012 (3)0.2252 (4)0.0697 (17)
H68A0.60070.81600.18400.084*
H2WA0.161 (5)0.4399 (13)0.278 (3)0.105*
H1WA0.458 (4)0.063 (3)0.258 (3)0.105*
H2WB0.128 (5)0.374 (3)0.266 (3)0.105*
H1WB0.442 (5)0.0102 (13)0.246 (4)0.105*
H3WA0.005 (4)0.747 (4)0.012 (3)0.105*
H3WB0.088 (5)0.762 (3)0.020 (3)0.105*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Yb10.02696 (11)0.01759 (9)0.03884 (12)0.00890 (8)0.01179 (8)0.00276 (8)
Yb20.02615 (10)0.01619 (9)0.03632 (11)0.00720 (7)0.01082 (8)0.00041 (7)
N10.0283 (19)0.0221 (17)0.044 (2)0.0095 (15)0.0103 (16)0.0004 (16)
N20.054 (3)0.027 (2)0.121 (4)0.016 (2)0.040 (3)0.008 (3)
N30.039 (2)0.0209 (17)0.038 (2)0.0096 (16)0.0146 (17)0.0004 (15)
N40.076 (4)0.037 (3)0.109 (4)0.030 (3)0.062 (3)0.024 (3)
O1W0.0394 (18)0.0174 (14)0.0565 (19)0.0070 (13)0.0239 (15)0.0002 (14)
O10.060 (2)0.0504 (19)0.0417 (18)0.0387 (17)0.0158 (16)0.0049 (15)
O2W0.0377 (18)0.0230 (15)0.059 (2)0.0068 (14)0.0229 (15)0.0001 (15)
O20.0312 (16)0.0229 (14)0.0399 (17)0.0130 (13)0.0079 (13)0.0041 (12)
O30.059 (2)0.0349 (18)0.083 (3)0.0158 (17)0.036 (2)0.0092 (17)
O3W0.066 (3)0.059 (2)0.081 (3)0.025 (2)0.024 (2)0.012 (2)
O40.0276 (16)0.0203 (14)0.063 (2)0.0072 (13)0.0140 (14)0.0062 (14)
O50.0309 (17)0.0195 (15)0.068 (2)0.0055 (13)0.0071 (15)0.0023 (14)
O60.074 (2)0.0241 (16)0.067 (2)0.0135 (16)0.0241 (19)0.0009 (15)
O70.052 (2)0.0413 (19)0.0465 (19)0.0009 (16)0.0190 (16)0.0062 (15)
O80.0415 (18)0.0381 (17)0.0443 (18)0.0136 (15)0.0110 (15)0.0059 (14)
O90.077 (3)0.036 (2)0.112 (3)0.0163 (19)0.030 (2)0.009 (2)
O100.057 (2)0.057 (2)0.064 (2)0.013 (2)0.0132 (19)0.0226 (19)
O110.064 (2)0.056 (2)0.0409 (18)0.0371 (18)0.0155 (17)0.0042 (16)
O120.052 (2)0.045 (2)0.105 (3)0.0214 (18)0.008 (2)0.020 (2)
O130.0301 (16)0.0225 (14)0.064 (2)0.0068 (13)0.0235 (15)0.0046 (14)
O140.0354 (18)0.0253 (16)0.080 (2)0.0131 (14)0.0184 (16)0.0114 (16)
O150.097 (3)0.0290 (18)0.061 (2)0.0235 (19)0.011 (2)0.0049 (16)
O160.0303 (15)0.0222 (14)0.0383 (16)0.0106 (12)0.0106 (13)0.0057 (12)
O170.0482 (19)0.0347 (16)0.0374 (17)0.0281 (15)0.0140 (14)0.0068 (13)
O180.050 (2)0.0341 (17)0.055 (2)0.0218 (15)0.0104 (16)0.0105 (15)
C10.065 (3)0.036 (3)0.032 (2)0.026 (2)0.018 (2)0.001 (2)
C20.066 (4)0.058 (3)0.035 (3)0.044 (3)0.011 (2)0.003 (2)
C30.042 (3)0.058 (3)0.043 (3)0.017 (3)0.012 (2)0.007 (2)
C40.050 (3)0.037 (3)0.040 (3)0.019 (2)0.019 (2)0.002 (2)
C50.043 (3)0.036 (3)0.051 (3)0.022 (2)0.017 (2)0.007 (2)
C60.043 (3)0.038 (3)0.047 (3)0.013 (2)0.017 (2)0.003 (2)
C70.100 (4)0.038 (3)0.041 (3)0.033 (3)0.024 (3)0.006 (2)
C80.039 (3)0.027 (2)0.036 (2)0.014 (2)0.009 (2)0.0005 (19)
C90.025 (2)0.030 (2)0.041 (3)0.0033 (18)0.0133 (19)0.0027 (19)
C100.036 (3)0.036 (2)0.036 (2)0.005 (2)0.008 (2)0.002 (2)
C110.046 (3)0.028 (2)0.037 (3)0.005 (2)0.009 (2)0.010 (2)
C120.039 (3)0.023 (2)0.052 (3)0.0060 (19)0.019 (2)0.006 (2)
C130.046 (3)0.032 (2)0.042 (3)0.012 (2)0.008 (2)0.003 (2)
C140.040 (3)0.033 (2)0.038 (3)0.004 (2)0.008 (2)0.013 (2)
C150.029 (2)0.024 (2)0.051 (3)0.0064 (18)0.010 (2)0.0049 (19)
C160.031 (2)0.024 (2)0.039 (2)0.0050 (18)0.0148 (19)0.0062 (18)
C170.051 (3)0.039 (3)0.029 (2)0.013 (2)0.009 (2)0.005 (2)
C180.047 (3)0.045 (3)0.040 (3)0.019 (2)0.009 (2)0.005 (2)
C190.046 (3)0.042 (3)0.051 (3)0.010 (2)0.012 (2)0.006 (2)
C200.058 (3)0.037 (3)0.044 (3)0.017 (3)0.006 (2)0.006 (2)
C210.054 (3)0.047 (3)0.053 (3)0.023 (3)0.008 (2)0.010 (2)
C220.040 (3)0.045 (3)0.051 (3)0.011 (2)0.011 (2)0.007 (2)
C230.065 (3)0.040 (3)0.035 (3)0.012 (2)0.012 (2)0.000 (2)
C240.053 (3)0.019 (2)0.040 (3)0.014 (2)0.013 (2)0.0044 (19)
C250.043 (3)0.039 (3)0.032 (2)0.015 (2)0.014 (2)0.001 (2)
C260.040 (3)0.039 (3)0.043 (3)0.008 (2)0.005 (2)0.012 (2)
C270.035 (3)0.055 (3)0.048 (3)0.020 (2)0.001 (2)0.010 (2)
C280.038 (3)0.038 (3)0.055 (3)0.011 (2)0.015 (2)0.005 (2)
C290.041 (3)0.033 (3)0.059 (3)0.006 (2)0.007 (2)0.012 (2)
C300.033 (3)0.046 (3)0.049 (3)0.011 (2)0.002 (2)0.012 (2)
C310.054 (3)0.039 (3)0.036 (3)0.018 (2)0.010 (2)0.001 (2)
C320.052 (3)0.038 (3)0.042 (3)0.032 (2)0.009 (2)0.003 (2)
C330.029 (2)0.029 (2)0.064 (3)0.0047 (19)0.027 (2)0.002 (2)
C340.072 (4)0.030 (3)0.056 (3)0.003 (2)0.032 (3)0.012 (2)
C350.069 (3)0.034 (3)0.041 (3)0.008 (2)0.016 (2)0.000 (2)
C360.041 (3)0.023 (2)0.048 (3)0.007 (2)0.011 (2)0.000 (2)
C370.063 (3)0.035 (3)0.048 (3)0.014 (2)0.012 (2)0.012 (2)
C380.057 (3)0.036 (3)0.041 (3)0.011 (2)0.012 (2)0.005 (2)
C390.038 (3)0.027 (2)0.094 (4)0.007 (2)0.030 (3)0.005 (2)
C400.033 (2)0.029 (2)0.039 (3)0.0097 (19)0.012 (2)0.0034 (19)
C410.050 (3)0.034 (2)0.038 (3)0.022 (2)0.025 (2)0.009 (2)
C420.047 (3)0.032 (2)0.042 (3)0.008 (2)0.011 (2)0.000 (2)
C430.044 (3)0.044 (3)0.039 (3)0.019 (2)0.005 (2)0.006 (2)
C440.046 (3)0.033 (2)0.037 (2)0.020 (2)0.019 (2)0.009 (2)
C450.041 (3)0.035 (2)0.041 (3)0.013 (2)0.008 (2)0.007 (2)
C460.042 (3)0.045 (3)0.038 (3)0.023 (2)0.010 (2)0.009 (2)
C470.065 (3)0.036 (2)0.040 (3)0.028 (2)0.024 (2)0.009 (2)
C480.029 (2)0.026 (2)0.036 (2)0.0084 (18)0.0106 (18)0.0064 (19)
C490.036 (2)0.027 (2)0.041 (3)0.012 (2)0.009 (2)0.0024 (19)
C500.043 (3)0.025 (2)0.051 (3)0.007 (2)0.016 (2)0.003 (2)
C510.035 (2)0.023 (2)0.053 (3)0.0112 (19)0.021 (2)0.004 (2)
C520.030 (2)0.031 (2)0.065 (3)0.014 (2)0.010 (2)0.004 (2)
C530.033 (3)0.026 (2)0.055 (3)0.008 (2)0.006 (2)0.004 (2)
C540.094 (5)0.037 (3)0.083 (4)0.025 (3)0.037 (4)0.005 (3)
C550.096 (4)0.031 (3)0.060 (3)0.029 (3)0.029 (3)0.001 (2)
C560.036 (3)0.024 (2)0.071 (3)0.008 (2)0.029 (2)0.006 (2)
C570.045 (3)0.030 (3)0.088 (4)0.011 (2)0.002 (3)0.003 (3)
C580.048 (3)0.041 (3)0.124 (5)0.021 (3)0.010 (3)0.030 (4)
C590.035 (3)0.021 (2)0.056 (3)0.0093 (19)0.012 (2)0.002 (2)
C600.037 (3)0.034 (2)0.061 (3)0.017 (2)0.015 (2)0.002 (2)
C610.049 (3)0.027 (2)0.049 (3)0.017 (2)0.027 (2)0.006 (2)
C620.056 (3)0.026 (2)0.046 (3)0.011 (2)0.017 (2)0.000 (2)
C630.044 (3)0.028 (2)0.039 (3)0.010 (2)0.007 (2)0.003 (2)
C640.124 (6)0.030 (3)0.077 (4)0.022 (3)0.064 (4)0.004 (3)
C650.106 (5)0.029 (3)0.047 (3)0.026 (3)0.037 (3)0.001 (2)
C660.057 (3)0.027 (2)0.065 (3)0.018 (2)0.040 (3)0.011 (2)
C670.045 (3)0.029 (3)0.110 (5)0.016 (2)0.028 (3)0.012 (3)
C680.049 (3)0.036 (3)0.130 (5)0.018 (3)0.036 (4)0.020 (3)
Geometric parameters (Å, º) top
Yb1—O1W2.327 (3)C17—C221.380 (6)
Yb1—O132.344 (3)C17—C181.389 (6)
Yb1—O142.354 (3)C17—C231.507 (6)
Yb1—O162.355 (3)C18—C191.397 (6)
Yb1—O112.358 (3)C18—H18A0.9300
Yb1—O12.373 (3)C19—C201.362 (6)
Yb1—N12.494 (3)C19—H19A0.9300
Yb1—O22.531 (3)C20—C211.376 (6)
Yb1—O102.569 (3)C21—C221.372 (6)
Yb1—C402.704 (4)C21—H21A0.9300
Yb1—C82.817 (4)C22—H22A0.9300
Yb1—C322.834 (4)C23—C241.512 (6)
Yb2—O22.297 (3)C23—H23A0.9700
Yb2—O2W2.338 (3)C23—H23B0.9700
Yb2—O52.340 (3)C25—C261.378 (6)
Yb2—O42.364 (3)C25—C301.392 (6)
Yb2—O82.379 (3)C25—C311.517 (6)
Yb2—O72.470 (3)C26—C271.386 (6)
Yb2—O162.488 (3)C26—H26A0.9300
Yb2—N32.509 (3)C27—C281.367 (6)
Yb2—O172.522 (3)C27—H27A0.9300
Yb2—C162.728 (4)C28—C291.373 (6)
Yb2—C242.806 (4)C29—C301.370 (6)
Yb2—C482.885 (4)C29—H29A0.9300
N1—C491.333 (5)C30—H30A0.9300
N1—C531.336 (5)C31—C321.508 (6)
N2—C541.312 (7)C31—H31A0.9700
N2—C581.317 (7)C31—H31B0.9700
N3—C591.342 (5)C33—C341.369 (6)
N3—C631.343 (5)C33—C381.387 (6)
N4—C641.309 (7)C33—C391.493 (6)
N4—C681.334 (7)C34—C351.380 (6)
O1W—H1WA0.83 (5)C34—H34A0.9300
O1W—H1WB0.835 (19)C35—C361.367 (6)
O1—C81.237 (5)C35—H35A0.9300
O2W—H2WA0.845 (19)C36—C371.367 (6)
O2W—H2WB0.84 (6)C37—C381.368 (6)
O2—C81.268 (5)C37—H37A0.9300
O3—C41.379 (5)C38—H38A0.9300
O3—H3B0.8200C39—C401.508 (5)
O3W—H3WA0.81 (6)C39—H39A0.9700
O3W—H3WB0.82 (5)C39—H39B0.9700
O4—C161.268 (5)C41—C461.383 (6)
O5—C161.252 (5)C41—C421.385 (6)
O6—C121.360 (5)C41—C471.499 (6)
O6—H6B0.8200C42—C431.380 (6)
O7—C241.262 (5)C42—H42A0.9300
O8—C241.258 (5)C43—C441.369 (6)
O9—C201.368 (5)C43—H43A0.9300
O9—H9A0.8200C44—C451.378 (6)
O10—C321.232 (5)C45—C461.373 (6)
O11—C321.270 (5)C45—H45A0.9300
O12—C281.376 (5)C46—H46A0.9300
O12—H12A0.8200C47—C481.501 (5)
O13—C401.264 (5)C47—H47A0.9700
O14—C401.242 (5)C47—H47B0.9700
O15—C361.367 (5)C49—C501.390 (5)
O15—H15C0.8200C49—H49A0.9300
O16—C481.279 (4)C50—C511.377 (6)
O17—C481.253 (5)C50—H50A0.9300
O18—C441.373 (5)C51—C521.381 (6)
O18—H18B0.8200C51—C561.488 (5)
C1—C21.383 (6)C52—C531.372 (6)
C1—C61.386 (6)C52—H52A0.9300
C1—C71.511 (6)C53—H53A0.9300
C2—C31.384 (6)C54—C551.365 (7)
C2—H2A0.9300C54—H54A0.9300
C3—C41.376 (6)C55—C561.383 (6)
C3—H3A0.9300C55—H55A0.9300
C4—C51.381 (6)C56—C571.381 (7)
C5—C61.382 (6)C57—C581.375 (7)
C5—H5A0.9300C57—H57A0.9300
C6—H6A0.9300C58—H58A0.9300
C7—C81.511 (6)C59—C601.370 (6)
C7—H7A0.9700C59—H59A0.9300
C7—H7B0.9700C60—C611.381 (6)
C9—C101.368 (5)C60—H60A0.9300
C9—C141.394 (6)C61—C621.383 (6)
C9—C151.510 (5)C61—C661.489 (6)
C10—C111.393 (6)C62—C631.375 (6)
C10—H10A0.9300C62—H62A0.9300
C11—C121.375 (6)C63—H63A0.9300
C11—H11A0.9300C64—C651.399 (7)
C12—C131.384 (6)C64—H64A0.9300
C13—C141.379 (6)C65—C661.393 (7)
C13—H13A0.9300C65—H65A0.9300
C14—H14A0.9300C66—C671.385 (7)
C15—C161.499 (5)C67—C681.380 (7)
C15—H15A0.9700C67—H67A0.9300
C15—H15B0.9700C68—H68A0.9300
O1W—Yb1—O13146.19 (9)C12—C11—C10119.8 (4)
O1W—Yb1—O14149.34 (11)C12—C11—H11A120.1
O13—Yb1—O1455.00 (9)C10—C11—H11A120.1
O1W—Yb1—O1679.69 (9)O6—C12—C11123.2 (4)
O13—Yb1—O1673.79 (9)O6—C12—C13117.2 (4)
O14—Yb1—O16128.36 (9)C11—C12—C13119.5 (4)
O1W—Yb1—O1175.46 (11)C14—C13—C12119.7 (4)
O13—Yb1—O11120.68 (11)C14—C13—H13A120.2
O14—Yb1—O11115.67 (11)C12—C13—H13A120.2
O16—Yb1—O1183.08 (10)C13—C14—C9121.8 (4)
O1W—Yb1—O178.50 (11)C13—C14—H14A119.1
O13—Yb1—O195.31 (11)C9—C14—H14A119.1
O14—Yb1—O177.02 (11)C16—C15—C9116.0 (3)
O16—Yb1—O1117.33 (9)C16—C15—H15A108.3
O11—Yb1—O1143.13 (11)C9—C15—H15A108.3
O1W—Yb1—N180.39 (10)C16—C15—H15B108.3
O13—Yb1—N1130.72 (10)C9—C15—H15B108.3
O14—Yb1—N175.89 (10)H15A—C15—H15B107.4
O16—Yb1—N1153.17 (10)O5—C16—O4118.8 (4)
O11—Yb1—N174.63 (11)O5—C16—C15119.1 (4)
O1—Yb1—N175.66 (10)O4—C16—C15122.1 (3)
O1W—Yb1—O274.23 (9)O5—C16—Yb258.9 (2)
O13—Yb1—O275.80 (9)O4—C16—Yb259.96 (19)
O14—Yb1—O2104.26 (10)C15—C16—Yb2177.0 (3)
O16—Yb1—O265.22 (9)C22—C17—C18117.7 (4)
O11—Yb1—O2139.24 (10)C22—C17—C23121.3 (4)
O1—Yb1—O252.44 (9)C18—C17—C23121.0 (4)
N1—Yb1—O2125.34 (9)C17—C18—C19120.4 (4)
O1W—Yb1—O10127.38 (11)C17—C18—H18A119.8
O13—Yb1—O1074.34 (10)C19—C18—H18A119.8
O14—Yb1—O1070.65 (11)C20—C19—C18120.2 (5)
O16—Yb1—O1091.12 (10)C20—C19—H19A119.9
O11—Yb1—O1051.96 (11)C18—C19—H19A119.9
O1—Yb1—O10146.15 (11)C19—C20—O9117.6 (5)
N1—Yb1—O1086.84 (11)C19—C20—C21119.9 (4)
O2—Yb1—O10146.10 (10)O9—C20—C21122.5 (4)
O1W—Yb1—C40164.73 (12)C22—C21—C20119.8 (4)
O13—Yb1—C4027.85 (10)C22—C21—H21A120.1
O14—Yb1—C4027.33 (11)C20—C21—H21A120.1
O16—Yb1—C40101.07 (11)C21—C22—C17121.8 (5)
O11—Yb1—C40119.81 (12)C21—C22—H22A119.1
O1—Yb1—C4087.80 (12)C17—C22—H22A119.1
N1—Yb1—C40102.88 (11)C17—C23—C24111.7 (3)
O2—Yb1—C4092.12 (10)C17—C23—H23A109.3
O10—Yb1—C4067.88 (12)C24—C23—H23A109.3
O1W—Yb1—C873.02 (11)C17—C23—H23B109.3
O13—Yb1—C886.96 (11)C24—C23—H23B109.3
O14—Yb1—C891.97 (12)H23A—C23—H23B107.9
O16—Yb1—C891.55 (10)O8—C24—O7118.7 (4)
O11—Yb1—C8148.48 (12)O8—C24—C23119.8 (4)
O1—Yb1—C825.81 (10)O7—C24—C23121.5 (4)
N1—Yb1—C899.62 (11)O8—C24—Yb257.5 (2)
O2—Yb1—C826.74 (10)O7—C24—Yb261.6 (2)
O10—Yb1—C8159.54 (12)C23—C24—Yb2172.3 (3)
C40—Yb1—C891.71 (12)C26—C25—C30117.3 (4)
O1W—Yb1—C32101.77 (13)C26—C25—C31122.3 (4)
O13—Yb1—C3298.37 (12)C30—C25—C31120.4 (4)
O14—Yb1—C3291.95 (13)C25—C26—C27121.3 (4)
O16—Yb1—C3288.96 (10)C25—C26—H26A119.3
O11—Yb1—C3226.34 (12)C27—C26—H26A119.3
O1—Yb1—C32152.95 (11)C28—C27—C26120.2 (4)
N1—Yb1—C3277.72 (11)C28—C27—H27A119.9
O2—Yb1—C32154.17 (10)C26—C27—H27A119.9
O10—Yb1—C3225.78 (11)C27—C28—C29119.5 (4)
C40—Yb1—C3293.49 (14)C27—C28—O12118.8 (4)
C8—Yb1—C32174.57 (13)C29—C28—O12121.8 (4)
O2—Yb2—O2W78.31 (10)C30—C29—C28120.3 (4)
O2—Yb2—O5129.47 (9)C30—C29—H29A119.9
O2W—Yb2—O5143.03 (11)C28—C29—H29A119.9
O2—Yb2—O475.27 (9)C29—C30—C25121.5 (4)
O2W—Yb2—O4148.09 (9)C29—C30—H30A119.3
O5—Yb2—O454.92 (9)C25—C30—H30A119.3
O2—Yb2—O879.73 (9)C32—C31—C25111.9 (4)
O2W—Yb2—O875.22 (11)C32—C31—H31A109.2
O5—Yb2—O8127.49 (10)C25—C31—H31A109.2
O4—Yb2—O8116.60 (10)C32—C31—H31B109.2
O2—Yb2—O799.67 (10)C25—C31—H31B109.2
O2W—Yb2—O7127.27 (11)H31A—C31—H31B107.9
O5—Yb2—O777.15 (11)O10—C32—O11119.9 (4)
O4—Yb2—O775.20 (10)O10—C32—C31121.9 (4)
O8—Yb2—O753.07 (10)O11—C32—C31118.1 (4)
O2—Yb2—O1666.76 (9)O10—C32—Yb165.0 (3)
O2W—Yb2—O1677.51 (9)O11—C32—Yb155.5 (2)
O5—Yb2—O1691.24 (9)C31—C32—Yb1167.9 (3)
O4—Yb2—O1675.83 (9)C34—C33—C38116.8 (4)
O8—Yb2—O16140.25 (9)C34—C33—C39122.2 (4)
O7—Yb2—O16150.36 (9)C38—C33—C39120.9 (4)
O2—Yb2—N3153.08 (10)C33—C34—C35122.3 (4)
O2W—Yb2—N382.74 (10)C33—C34—H34A118.9
O5—Yb2—N376.38 (10)C35—C34—H34A118.9
O4—Yb2—N3127.80 (10)C36—C35—C34119.5 (4)
O8—Yb2—N377.04 (10)C36—C35—H35A120.3
O7—Yb2—N376.91 (10)C34—C35—H35A120.3
O16—Yb2—N3127.22 (9)C35—C36—C37119.4 (4)
O2—Yb2—O17115.73 (9)C35—C36—O15123.0 (4)
O2W—Yb2—O1773.04 (10)C37—C36—O15117.6 (4)
O5—Yb2—O1772.48 (10)C36—C37—C38120.6 (4)
O4—Yb2—O17102.88 (10)C36—C37—H37A119.7
O8—Yb2—O17140.34 (10)C38—C37—H37A119.7
O7—Yb2—O17143.07 (10)C37—C38—C33121.4 (4)
O16—Yb2—O1751.59 (8)C37—C38—H38A119.3
N3—Yb2—O1775.94 (9)C33—C38—H38A119.3
O2—Yb2—C16102.67 (11)C33—C39—C40116.1 (4)
O2W—Yb2—C16158.49 (11)C33—C39—H39A108.3
O5—Yb2—C1627.25 (10)C40—C39—H39A108.3
O4—Yb2—C1627.67 (10)C33—C39—H39B108.3
O8—Yb2—C16126.26 (11)C40—C39—H39B108.3
O7—Yb2—C1674.06 (11)H39A—C39—H39B107.4
O16—Yb2—C1683.15 (10)O14—C40—O13119.9 (4)
N3—Yb2—C16101.97 (11)O14—C40—C39120.0 (4)
O17—Yb2—C1687.63 (11)O13—C40—C39120.1 (4)
O2—Yb2—C2491.33 (11)O14—C40—Yb160.4 (2)
O2W—Yb2—C24100.83 (12)O13—C40—Yb160.1 (2)
O5—Yb2—C24102.01 (12)C39—C40—Yb1169.9 (3)
O4—Yb2—C2497.39 (11)C46—C41—C42117.3 (4)
O8—Yb2—C2426.48 (11)C46—C41—C47120.3 (4)
O7—Yb2—C2426.71 (11)C42—C41—C47122.4 (4)
O16—Yb2—C24157.99 (11)C43—C42—C41121.4 (4)
N3—Yb2—C2473.57 (11)C43—C42—H42A119.3
O17—Yb2—C24149.44 (10)C41—C42—H42A119.3
C16—Yb2—C24100.63 (12)C44—C43—C42120.0 (4)
O2—Yb2—C4890.60 (10)C44—C43—H43A120.0
O2W—Yb2—C4870.62 (11)C42—C43—H43A120.0
O5—Yb2—C4883.74 (11)C43—C44—O18122.6 (4)
O4—Yb2—C4891.96 (10)C43—C44—C45119.9 (4)
O8—Yb2—C48145.73 (11)O18—C44—C45117.5 (4)
O7—Yb2—C48160.74 (11)C46—C45—C44119.6 (4)
O16—Yb2—C4826.23 (9)C46—C45—H45A120.2
N3—Yb2—C48101.00 (11)C44—C45—H45A120.2
O17—Yb2—C4825.69 (9)C45—C46—C41121.9 (4)
C16—Yb2—C4887.87 (11)C45—C46—H46A119.0
C24—Yb2—C48170.64 (12)C41—C46—H46A119.0
C49—N1—C53116.3 (4)C41—C47—C48115.1 (3)
C49—N1—Yb1124.2 (3)C41—C47—H47A108.5
C53—N1—Yb1119.4 (3)C48—C47—H47A108.5
C54—N2—C58115.4 (5)C41—C47—H47B108.5
C59—N3—C63115.8 (4)C48—C47—H47B108.5
C59—N3—Yb2122.7 (3)H47A—C47—H47B107.5
C63—N3—Yb2121.4 (3)O17—C48—O16118.9 (3)
C64—N4—C68116.1 (5)O17—C48—C47122.7 (4)
Yb1—O1W—H1WA122 (4)O16—C48—C47118.4 (3)
Yb1—O1W—H1WB135 (4)O17—C48—Yb260.7 (2)
H1WA—O1W—H1WB103 (3)O16—C48—Yb259.29 (19)
C8—O1—Yb197.5 (3)C47—C48—Yb2169.3 (3)
Yb2—O2W—H2WA126 (4)N1—C49—C50123.2 (4)
Yb2—O2W—H2WB130 (4)N1—C49—H49A118.4
H2WA—O2W—H2WB101 (3)C50—C49—H49A118.4
C8—O2—Yb2154.3 (3)C51—C50—C49120.1 (4)
C8—O2—Yb189.3 (2)C51—C50—H50A120.0
Yb2—O2—Yb1114.25 (10)C49—C50—H50A120.0
C4—O3—H3B109.5C50—C51—C52116.4 (4)
H3WA—O3W—H3WB110 (3)C50—C51—C56121.1 (4)
C16—O4—Yb292.4 (2)C52—C51—C56122.5 (4)
C16—O5—Yb293.9 (2)C53—C52—C51120.3 (4)
C12—O6—H6B109.5C53—C52—H52A119.8
C24—O7—Yb291.7 (2)C51—C52—H52A119.8
C24—O8—Yb296.1 (3)N1—C53—C52123.7 (4)
C20—O9—H9A109.5N1—C53—H53A118.2
C32—O10—Yb189.2 (3)C52—C53—H53A118.2
C32—O11—Yb198.2 (3)N2—C54—C55124.7 (5)
C28—O12—H12A109.5N2—C54—H54A117.7
C40—O13—Yb192.1 (2)C55—C54—H54A117.7
C40—O14—Yb192.2 (2)C54—C55—C56120.1 (5)
C36—O15—H15C109.5C54—C55—H55A120.0
C48—O16—Yb1141.9 (2)C56—C55—H55A120.0
C48—O16—Yb294.5 (2)C57—C56—C55115.7 (4)
Yb1—O16—Yb2113.77 (10)C57—C56—C51121.7 (4)
C48—O17—Yb293.6 (2)C55—C56—C51122.6 (4)
C44—O18—H18B109.5C58—C57—C56119.3 (5)
C2—C1—C6117.0 (4)C58—C57—H57A120.4
C2—C1—C7121.6 (4)C56—C57—H57A120.4
C6—C1—C7121.4 (5)N2—C58—C57124.9 (6)
C1—C2—C3122.1 (4)N2—C58—H58A117.6
C1—C2—H2A119.0C57—C58—H58A117.6
C3—C2—H2A119.0N3—C59—C60123.8 (4)
C4—C3—C2119.6 (5)N3—C59—H59A118.1
C4—C3—H3A120.2C60—C59—H59A118.1
C2—C3—H3A120.2C59—C60—C61120.6 (4)
C3—C4—O3122.6 (4)C59—C60—H60A119.7
C3—C4—C5119.8 (4)C61—C60—H60A119.7
O3—C4—C5117.6 (4)C60—C61—C62115.8 (4)
C4—C5—C6119.6 (4)C60—C61—C66123.2 (4)
C4—C5—H5A120.2C62—C61—C66120.8 (4)
C6—C5—H5A120.2C63—C62—C61120.7 (4)
C5—C6—C1121.8 (4)C63—C62—H62A119.7
C5—C6—H6A119.1C61—C62—H62A119.7
C1—C6—H6A119.1N3—C63—C62123.2 (4)
C1—C7—C8112.3 (4)N3—C63—H63A118.4
C1—C7—H7A109.1C62—C63—H63A118.4
C8—C7—H7A109.1N4—C64—C65124.8 (6)
C1—C7—H7B109.1N4—C64—H64A117.6
C8—C7—H7B109.1C65—C64—H64A117.6
H7A—C7—H7B107.9C66—C65—C64118.3 (5)
O1—C8—O2120.2 (4)C66—C65—H65A120.9
O1—C8—C7120.0 (4)C64—C65—H65A120.9
O2—C8—C7119.8 (4)C67—C66—C65117.1 (4)
O1—C8—Yb156.7 (2)C67—C66—C61120.7 (4)
O2—C8—Yb164.0 (2)C65—C66—C61122.1 (5)
C7—C8—Yb1171.5 (3)C68—C67—C66119.3 (5)
C10—C9—C14117.3 (4)C68—C67—H67A120.4
C10—C9—C15121.8 (4)C66—C67—H67A120.4
C14—C9—C15120.9 (4)N4—C68—C67124.3 (6)
C9—C10—C11121.9 (4)N4—C68—H68A117.9
C9—C10—H10A119.1C67—C68—H68A117.9
C11—C10—H10A119.1
O1W—Yb1—N1—C4952.1 (3)C14—C9—C10—C110.0 (6)
O13—Yb1—N1—C49142.8 (3)C15—C9—C10—C11180.0 (4)
O14—Yb1—N1—C49147.5 (3)C9—C10—C11—C120.3 (7)
O16—Yb1—N1—C499.6 (4)C10—C11—C12—O6179.6 (4)
O11—Yb1—N1—C4925.3 (3)C10—C11—C12—C130.4 (6)
O1—Yb1—N1—C49132.6 (3)O6—C12—C13—C14179.4 (4)
O2—Yb1—N1—C49114.9 (3)C11—C12—C13—C140.2 (7)
O10—Yb1—N1—C4976.6 (3)C12—C13—C14—C90.2 (7)
C40—Yb1—N1—C49143.1 (3)C10—C9—C14—C130.3 (6)
C8—Yb1—N1—C49122.9 (3)C15—C9—C14—C13179.7 (4)
C32—Yb1—N1—C4952.3 (3)C10—C9—C15—C16115.0 (4)
O1W—Yb1—N1—C53123.5 (3)C14—C9—C15—C1664.9 (5)
O13—Yb1—N1—C5341.6 (3)Yb2—O5—C16—O41.2 (4)
O14—Yb1—N1—C5336.9 (3)Yb2—O5—C16—C15177.4 (3)
O16—Yb1—N1—C53166.0 (3)Yb2—O4—C16—O51.2 (4)
O11—Yb1—N1—C53159.1 (3)Yb2—O4—C16—C15177.4 (3)
O1—Yb1—N1—C5343.0 (3)C9—C15—C16—O5172.9 (4)
O2—Yb1—N1—C5360.8 (3)C9—C15—C16—O48.5 (6)
O10—Yb1—N1—C53107.7 (3)O2—Yb2—C16—O5170.6 (2)
C40—Yb1—N1—C5341.3 (3)O2W—Yb2—C16—O580.4 (4)
C8—Yb1—N1—C5352.7 (3)O4—Yb2—C16—O5178.7 (4)
C32—Yb1—N1—C53132.1 (3)O8—Yb2—C16—O5103.0 (2)
O2—Yb2—N3—C59174.8 (3)O7—Yb2—C16—O592.8 (2)
O2W—Yb2—N3—C59129.4 (3)O16—Yb2—C16—O5106.3 (2)
O5—Yb2—N3—C5919.9 (3)N3—Yb2—C16—O520.4 (3)
O4—Yb2—N3—C5940.4 (3)O17—Yb2—C16—O554.7 (2)
O8—Yb2—N3—C59154.2 (3)C24—Yb2—C16—O595.6 (2)
O7—Yb2—N3—C5999.6 (3)C48—Yb2—C16—O580.4 (2)
O16—Yb2—N3—C5961.1 (3)O2—Yb2—C16—O48.2 (2)
O17—Yb2—N3—C5955.1 (3)O2W—Yb2—C16—O498.4 (4)
C16—Yb2—N3—C5929.3 (3)O5—Yb2—C16—O4178.7 (4)
C24—Yb2—N3—C59127.0 (3)O8—Yb2—C16—O478.3 (2)
C48—Yb2—N3—C5960.8 (3)O7—Yb2—C16—O488.4 (2)
O2—Yb2—N3—C630.7 (4)O16—Yb2—C16—O472.4 (2)
O2W—Yb2—N3—C6346.1 (3)N3—Yb2—C16—O4160.9 (2)
O5—Yb2—N3—C63164.6 (3)O17—Yb2—C16—O4124.0 (2)
O4—Yb2—N3—C63144.1 (3)C24—Yb2—C16—O485.6 (2)
O8—Yb2—N3—C6330.3 (3)C48—Yb2—C16—O498.3 (2)
O7—Yb2—N3—C6384.9 (3)C22—C17—C18—C190.4 (6)
O16—Yb2—N3—C63114.4 (3)C23—C17—C18—C19178.1 (4)
O17—Yb2—N3—C63120.4 (3)C17—C18—C19—C202.1 (7)
C16—Yb2—N3—C63155.1 (3)C18—C19—C20—O9178.9 (4)
C24—Yb2—N3—C6357.4 (3)C18—C19—C20—C213.3 (7)
C48—Yb2—N3—C63114.7 (3)C19—C20—C21—C222.0 (7)
O1W—Yb1—O1—C874.7 (3)O9—C20—C21—C22179.8 (4)
O13—Yb1—O1—C871.7 (3)C20—C21—C22—C170.5 (7)
O14—Yb1—O1—C8123.9 (3)C18—C17—C22—C211.7 (7)
O16—Yb1—O1—C82.8 (3)C23—C17—C22—C21176.8 (4)
O11—Yb1—O1—C8120.4 (3)C22—C17—C23—C24107.1 (5)
N1—Yb1—O1—C8157.6 (3)C18—C17—C23—C2471.4 (6)
O2—Yb1—O1—C84.1 (2)Yb2—O8—C24—O77.4 (4)
O10—Yb1—O1—C8141.3 (3)Yb2—O8—C24—C23171.6 (3)
C40—Yb1—O1—C898.5 (3)Yb2—O7—C24—O87.1 (4)
C32—Yb1—O1—C8168.1 (3)Yb2—O7—C24—C23171.9 (4)
O2W—Yb2—O2—C8124.2 (6)C17—C23—C24—O859.9 (6)
O5—Yb2—O2—C883.4 (6)C17—C23—C24—O7119.1 (5)
O4—Yb2—O2—C873.9 (6)O2—Yb2—C24—O863.5 (2)
O8—Yb2—O2—C847.3 (6)O2W—Yb2—C24—O814.9 (2)
O7—Yb2—O2—C82.1 (6)O5—Yb2—C24—O8165.6 (2)
O16—Yb2—O2—C8154.5 (6)O4—Yb2—C24—O8138.8 (2)
N3—Yb2—O2—C878.0 (6)O7—Yb2—C24—O8172.6 (4)
O17—Yb2—O2—C8171.3 (6)O16—Yb2—C24—O868.6 (4)
C16—Yb2—O2—C877.8 (6)N3—Yb2—C24—O893.9 (2)
C24—Yb2—O2—C823.4 (6)O17—Yb2—C24—O889.8 (3)
C48—Yb2—O2—C8165.7 (6)C16—Yb2—C24—O8166.6 (2)
O2W—Yb2—O2—Yb181.21 (12)O2—Yb2—C24—O7109.1 (2)
O5—Yb2—O2—Yb171.23 (15)O2W—Yb2—C24—O7172.5 (2)
O4—Yb2—O2—Yb180.71 (12)O5—Yb2—C24—O721.8 (3)
O8—Yb2—O2—Yb1158.08 (13)O4—Yb2—C24—O733.8 (3)
O7—Yb2—O2—Yb1152.49 (11)O8—Yb2—C24—O7172.6 (4)
O16—Yb2—O2—Yb10.07 (9)O16—Yb2—C24—O7104.1 (4)
N3—Yb2—O2—Yb1127.40 (19)N3—Yb2—C24—O793.5 (3)
O17—Yb2—O2—Yb116.71 (14)O17—Yb2—C24—O797.6 (3)
C16—Yb2—O2—Yb176.80 (13)C16—Yb2—C24—O76.0 (3)
C24—Yb2—O2—Yb1178.00 (13)C30—C25—C26—C271.2 (7)
C48—Yb2—O2—Yb111.16 (12)C31—C25—C26—C27179.2 (4)
O1W—Yb1—O2—C883.5 (2)C25—C26—C27—C280.5 (7)
O13—Yb1—O2—C8112.4 (2)C26—C27—C28—C290.8 (7)
O14—Yb1—O2—C864.8 (2)C26—C27—C28—O12179.6 (4)
O16—Yb1—O2—C8169.2 (2)C27—C28—C29—C301.4 (7)
O11—Yb1—O2—C8126.8 (2)O12—C28—C29—C30179.0 (4)
O1—Yb1—O2—C84.0 (2)C28—C29—C30—C250.6 (7)
N1—Yb1—O2—C817.8 (3)C26—C25—C30—C290.7 (7)
O10—Yb1—O2—C8141.2 (2)C31—C25—C30—C29178.7 (4)
C40—Yb1—O2—C889.6 (2)C26—C25—C31—C3246.3 (6)
C32—Yb1—O2—C8167.9 (3)C30—C25—C31—C32135.8 (4)
O1W—Yb1—O2—Yb285.80 (12)Yb1—O10—C32—O118.4 (4)
O13—Yb1—O2—Yb278.37 (12)Yb1—O10—C32—C31168.8 (4)
O14—Yb1—O2—Yb2125.93 (11)Yb1—O11—C32—O109.3 (4)
O16—Yb1—O2—Yb20.08 (9)Yb1—O11—C32—C31168.0 (3)
O11—Yb1—O2—Yb242.45 (19)C25—C31—C32—O1095.8 (5)
O1—Yb1—O2—Yb2173.27 (17)C25—C31—C32—O1181.5 (5)
N1—Yb1—O2—Yb2151.42 (11)C25—C31—C32—Yb126.5 (18)
O10—Yb1—O2—Yb249.5 (2)O1W—Yb1—C32—O10174.0 (2)
C40—Yb1—O2—Yb2101.14 (13)O13—Yb1—C32—O1021.3 (3)
C8—Yb1—O2—Yb2169.3 (3)O14—Yb1—C32—O1033.6 (3)
C32—Yb1—O2—Yb21.4 (3)O16—Yb1—C32—O1094.7 (3)
O2—Yb2—O4—C16171.8 (2)O11—Yb1—C32—O10171.2 (4)
O2W—Yb2—O4—C16136.7 (2)O1—Yb1—C32—O1098.3 (4)
O5—Yb2—O4—C160.7 (2)N1—Yb1—C32—O10108.7 (3)
O8—Yb2—O4—C16118.0 (2)O2—Yb1—C32—O1095.9 (4)
O7—Yb2—O4—C1683.8 (2)C40—Yb1—C32—O106.3 (3)
O16—Yb2—O4—C16102.5 (2)O1W—Yb1—C32—O112.8 (3)
N3—Yb2—O4—C1623.9 (3)O13—Yb1—C32—O11149.9 (2)
O17—Yb2—O4—C1658.2 (2)O14—Yb1—C32—O11155.2 (2)
C24—Yb2—O4—C1698.8 (2)O16—Yb1—C32—O1176.4 (2)
C48—Yb2—O4—C1681.6 (2)O1—Yb1—C32—O1190.5 (3)
O2—Yb2—O5—C1611.9 (3)N1—Yb1—C32—O1180.1 (2)
O2W—Yb2—O5—C16143.1 (2)O2—Yb1—C32—O1175.2 (4)
O4—Yb2—O5—C160.7 (2)O10—Yb1—C32—O11171.2 (4)
O8—Yb2—O5—C1698.0 (2)C40—Yb1—C32—O11177.4 (2)
O7—Yb2—O5—C1680.1 (2)O1W—Yb1—C32—C3158.4 (16)
O16—Yb2—O5—C1672.4 (2)O13—Yb1—C32—C31148.9 (16)
N3—Yb2—O5—C16159.5 (3)O14—Yb1—C32—C3194.0 (16)
O17—Yb2—O5—C16121.2 (2)O16—Yb1—C32—C31137.6 (16)
C24—Yb2—O5—C1689.9 (2)O11—Yb1—C32—C3161.2 (16)
C48—Yb2—O5—C1697.6 (2)O1—Yb1—C32—C3129.3 (18)
O2—Yb2—O7—C2473.4 (2)N1—Yb1—C32—C3118.9 (16)
O2W—Yb2—O7—C249.3 (3)O2—Yb1—C32—C31136.5 (15)
O5—Yb2—O7—C24158.1 (3)O10—Yb1—C32—C31127.6 (17)
O4—Yb2—O7—C24145.2 (3)C40—Yb1—C32—C31121.3 (16)
O8—Yb2—O7—C244.1 (2)C38—C33—C34—C351.2 (7)
O16—Yb2—O7—C24132.7 (2)C39—C33—C34—C35179.2 (4)
N3—Yb2—O7—C2479.4 (2)C33—C34—C35—C360.5 (8)
O17—Yb2—O7—C24123.0 (3)C34—C35—C36—C370.4 (7)
C16—Yb2—O7—C24173.9 (3)C34—C35—C36—O15178.6 (4)
C48—Yb2—O7—C24165.3 (3)C35—C36—C37—C380.4 (7)
O2—Yb2—O8—C24114.6 (2)O15—C36—C37—C38178.7 (4)
O2W—Yb2—O8—C24164.9 (3)C36—C37—C38—C330.4 (7)
O5—Yb2—O8—C2417.9 (3)C34—C33—C38—C371.2 (7)
O4—Yb2—O8—C2446.9 (3)C39—C33—C38—C37179.2 (4)
O7—Yb2—O8—C244.1 (2)C34—C33—C39—C4097.4 (5)
O16—Yb2—O8—C24146.9 (2)C38—C33—C39—C4082.1 (6)
N3—Yb2—O8—C2479.1 (2)Yb1—O14—C40—O138.8 (4)
O17—Yb2—O8—C24127.2 (2)Yb1—O14—C40—C39168.4 (4)
C16—Yb2—O8—C2416.4 (3)Yb1—O13—C40—O148.9 (4)
C48—Yb2—O8—C24169.7 (2)Yb1—O13—C40—C39168.3 (4)
O1W—Yb1—O10—C327.4 (3)C33—C39—C40—O14172.5 (4)
O13—Yb1—O10—C32158.1 (3)C33—C39—C40—O134.6 (7)
O14—Yb1—O10—C32144.1 (3)C33—C39—C40—Yb183.2 (17)
O16—Yb1—O10—C3285.3 (3)O1W—Yb1—C40—O1491.5 (5)
O11—Yb1—O10—C325.0 (2)O13—Yb1—C40—O14171.2 (4)
O1—Yb1—O10—C32126.1 (3)O16—Yb1—C40—O14177.1 (2)
N1—Yb1—O10—C3267.9 (3)O11—Yb1—C40—O1488.8 (3)
O2—Yb1—O10—C32129.0 (3)O1—Yb1—C40—O1465.5 (3)
C40—Yb1—O10—C32173.2 (3)N1—Yb1—C40—O149.3 (3)
C8—Yb1—O10—C32177.3 (3)O2—Yb1—C40—O14117.7 (3)
O1W—Yb1—O11—C32177.1 (3)O10—Yb1—C40—O1490.4 (3)
O13—Yb1—O11—C3235.3 (3)C8—Yb1—C40—O1491.0 (3)
O14—Yb1—O11—C3227.7 (3)C32—Yb1—C40—O1487.5 (3)
O16—Yb1—O11—C32101.8 (2)O1W—Yb1—C40—O1379.7 (5)
O1—Yb1—O11—C32130.7 (2)O14—Yb1—C40—O13171.2 (4)
N1—Yb1—O11—C3293.3 (2)O16—Yb1—C40—O1311.7 (2)
O2—Yb1—O11—C32139.8 (2)O11—Yb1—C40—O13100.0 (2)
O10—Yb1—O11—C324.9 (2)O1—Yb1—C40—O13105.7 (2)
C40—Yb1—O11—C322.9 (3)N1—Yb1—C40—O13179.5 (2)
C8—Yb1—O11—C32176.6 (2)O2—Yb1—C40—O1353.4 (2)
O1W—Yb1—O13—C40152.3 (2)O10—Yb1—C40—O1398.4 (3)
O14—Yb1—O13—C404.9 (2)C8—Yb1—C40—O1380.2 (2)
O16—Yb1—O13—C40168.0 (3)C32—Yb1—C40—O13101.3 (2)
O11—Yb1—O13—C4096.6 (3)O1W—Yb1—C40—C39173.3 (14)
O1—Yb1—O13—C4075.0 (2)O13—Yb1—C40—C3993.7 (17)
N1—Yb1—O13—C400.6 (3)O14—Yb1—C40—C3995.2 (17)
O2—Yb1—O13—C40124.1 (2)O16—Yb1—C40—C3981.9 (17)
O10—Yb1—O13—C4072.1 (2)O11—Yb1—C40—C396.4 (17)
C8—Yb1—O13—C4099.5 (2)O1—Yb1—C40—C39160.6 (17)
C32—Yb1—O13—C4081.6 (3)N1—Yb1—C40—C3985.9 (17)
O1W—Yb1—O14—C40148.9 (2)O2—Yb1—C40—C39147.1 (17)
O13—Yb1—O14—C405.0 (2)O10—Yb1—C40—C394.7 (16)
O16—Yb1—O14—C403.6 (3)C8—Yb1—C40—C39173.9 (17)
O11—Yb1—O14—C40105.7 (3)C32—Yb1—C40—C397.7 (17)
O1—Yb1—O14—C40111.1 (3)C46—C41—C42—C431.5 (6)
N1—Yb1—O14—C40170.7 (3)C47—C41—C42—C43177.6 (4)
O2—Yb1—O14—C4065.9 (3)C41—C42—C43—C440.3 (7)
O10—Yb1—O14—C4079.1 (3)C42—C43—C44—O18179.1 (4)
C8—Yb1—O14—C4089.9 (3)C42—C43—C44—C450.4 (6)
C32—Yb1—O14—C4093.8 (3)C43—C44—C45—C460.2 (6)
O1W—Yb1—O16—C48148.2 (4)O18—C44—C45—C46179.8 (4)
O13—Yb1—O16—C4853.0 (4)C44—C45—C46—C411.5 (6)
O14—Yb1—O16—C4845.6 (4)C42—C41—C46—C452.2 (6)
O11—Yb1—O16—C4871.8 (4)C47—C41—C46—C45177.0 (4)
O1—Yb1—O16—C48140.6 (4)C46—C41—C47—C4876.1 (5)
N1—Yb1—O16—C48105.6 (4)C42—C41—C47—C48103.0 (5)
O2—Yb1—O16—C48134.5 (4)Yb2—O17—C48—O1612.1 (4)
O10—Yb1—O16—C4820.4 (4)Yb2—O17—C48—C47168.2 (4)
C40—Yb1—O16—C4847.3 (4)Yb1—O16—C48—O17151.3 (3)
C8—Yb1—O16—C48139.4 (4)Yb2—O16—C48—O1712.2 (4)
C32—Yb1—O16—C4846.0 (4)Yb1—O16—C48—C4728.9 (6)
O1W—Yb1—O16—Yb277.35 (12)Yb2—O16—C48—C47168.0 (3)
O13—Yb1—O16—Yb281.46 (11)Yb1—O16—C48—Yb2139.1 (4)
O14—Yb1—O16—Yb288.82 (14)C41—C47—C48—O1711.8 (6)
O11—Yb1—O16—Yb2153.75 (13)C41—C47—C48—O16168.4 (4)
O1—Yb1—O16—Yb26.14 (15)C41—C47—C48—Yb293.7 (15)
N1—Yb1—O16—Yb2120.0 (2)O2—Yb2—C48—O17168.4 (2)
O2—Yb1—O16—Yb20.07 (8)O2W—Yb2—C48—O1791.0 (2)
O10—Yb1—O16—Yb2154.80 (12)O5—Yb2—C48—O1761.9 (2)
C40—Yb1—O16—Yb287.13 (13)O4—Yb2—C48—O17116.3 (2)
C8—Yb1—O16—Yb24.92 (12)O8—Yb2—C48—O1795.9 (3)
C32—Yb1—O16—Yb2179.51 (14)O7—Yb2—C48—O1768.9 (4)
O2—Yb2—O16—C48153.9 (2)O16—Yb2—C48—O17167.7 (4)
O2W—Yb2—O16—C4871.4 (2)N3—Yb2—C48—O1712.8 (2)
O5—Yb2—O16—C4873.1 (2)C16—Yb2—C48—O1788.9 (2)
O4—Yb2—O16—C48126.3 (2)O2—Yb2—C48—O1623.9 (2)
O8—Yb2—O16—C48118.9 (2)O2W—Yb2—C48—O16101.3 (2)
O7—Yb2—O16—C48138.8 (3)O5—Yb2—C48—O16105.8 (2)
N3—Yb2—O16—C480.7 (3)O4—Yb2—C48—O1651.4 (2)
O17—Yb2—O16—C486.8 (2)O8—Yb2—C48—O1696.4 (3)
C16—Yb2—O16—C4899.2 (2)O7—Yb2—C48—O1698.8 (4)
C24—Yb2—O16—C48159.4 (3)N3—Yb2—C48—O16179.4 (2)
O2—Yb2—O16—Yb10.08 (9)O17—Yb2—C48—O16167.7 (4)
O2W—Yb2—O16—Yb182.41 (12)C16—Yb2—C48—O1678.8 (2)
O5—Yb2—O16—Yb1133.13 (11)O2—Yb2—C48—C4756.8 (15)
O4—Yb2—O16—Yb179.89 (11)O2W—Yb2—C48—C4720.6 (15)
O8—Yb2—O16—Yb134.86 (19)O5—Yb2—C48—C47173.5 (15)
O7—Yb2—O16—Yb167.4 (2)O4—Yb2—C48—C47132.1 (15)
N3—Yb2—O16—Yb1153.10 (11)O8—Yb2—C48—C4715.7 (16)
O17—Yb2—O16—Yb1160.54 (16)O7—Yb2—C48—C47179.5 (13)
C16—Yb2—O16—Yb1107.05 (13)O16—Yb2—C48—C4780.7 (15)
C48—Yb2—O16—Yb1153.8 (3)N3—Yb2—C48—C4798.8 (15)
O2—Yb2—O17—C4812.9 (3)O17—Yb2—C48—C47111.6 (15)
O2W—Yb2—O17—C4880.4 (2)C16—Yb2—C48—C47159.5 (15)
O5—Yb2—O17—C48113.1 (2)C53—N1—C49—C502.3 (6)
O4—Yb2—O17—C4866.8 (2)Yb1—N1—C49—C50173.5 (3)
O8—Yb2—O17—C48118.6 (2)N1—C49—C50—C510.2 (6)
O7—Yb2—O17—C48149.2 (2)C49—C50—C51—C521.7 (6)
O16—Yb2—O17—C486.9 (2)C49—C50—C51—C56176.1 (4)
N3—Yb2—O17—C48167.0 (2)C50—C51—C52—C531.4 (6)
C16—Yb2—O17—C4890.0 (2)C56—C51—C52—C53176.3 (4)
C6—C1—C2—C30.4 (6)C49—N1—C53—C522.6 (6)
C7—C1—C2—C3179.3 (4)Yb1—N1—C53—C52173.4 (3)
C1—C2—C3—C40.1 (7)C51—C52—C53—N10.8 (7)
C2—C3—C4—O3179.9 (4)C58—N2—C54—C551.1 (8)
C2—C3—C4—C50.7 (6)N2—C54—C55—C561.5 (9)
C3—C4—C5—C60.8 (6)C54—C55—C56—C573.0 (7)
O3—C4—C5—C6179.8 (4)C54—C55—C56—C51174.5 (4)
C4—C5—C6—C10.3 (7)C50—C51—C56—C57151.4 (4)
C2—C1—C6—C50.3 (6)C52—C51—C56—C5726.2 (6)
C7—C1—C6—C5179.3 (4)C50—C51—C56—C5525.9 (6)
C2—C1—C7—C878.5 (5)C52—C51—C56—C55156.5 (5)
C6—C1—C7—C8100.4 (5)C55—C56—C57—C582.1 (7)
Yb1—O1—C8—O27.6 (4)C51—C56—C57—C58175.4 (4)
Yb1—O1—C8—C7170.9 (4)C54—N2—C58—C572.0 (9)
Yb2—O2—C8—O1164.0 (4)C56—C57—C58—N20.4 (9)
Yb1—O2—C8—O17.1 (4)C63—N3—C59—C603.8 (6)
Yb2—O2—C8—C714.5 (9)Yb2—N3—C59—C60171.9 (3)
Yb1—O2—C8—C7171.4 (4)N3—C59—C60—C611.6 (7)
Yb2—O2—C8—Yb1157.0 (6)C59—C60—C61—C622.3 (6)
C1—C7—C8—O2132.3 (4)C59—C60—C61—C66173.9 (4)
O1W—Yb1—C8—O198.8 (3)C60—C61—C62—C633.7 (6)
O13—Yb1—C8—O1108.8 (3)C66—C61—C62—C63172.5 (4)
O14—Yb1—C8—O154.0 (3)C59—N3—C63—C622.3 (6)
O16—Yb1—C8—O1177.5 (3)Yb2—N3—C63—C62173.6 (3)
O11—Yb1—C8—O198.2 (3)C61—C62—C63—N31.5 (7)
N1—Yb1—C8—O122.0 (3)C68—N4—C64—C651.3 (8)
O2—Yb1—C8—O1172.7 (4)N4—C64—C65—C661.8 (8)
O10—Yb1—C8—O185.1 (4)C64—C65—C66—C673.3 (7)
C40—Yb1—C8—O181.4 (3)C64—C65—C66—C61174.9 (4)
O1W—Yb1—C8—O288.5 (2)C60—C61—C66—C6715.8 (6)
O13—Yb1—C8—O263.9 (2)C62—C61—C66—C67160.2 (4)
O14—Yb1—C8—O2118.7 (2)C60—C61—C66—C65166.1 (4)
O16—Yb1—C8—O29.8 (2)C62—C61—C66—C6517.9 (6)
O11—Yb1—C8—O289.1 (3)C65—C66—C67—C681.9 (7)
O1—Yb1—C8—O2172.7 (4)C61—C66—C67—C68176.4 (4)
N1—Yb1—C8—O2165.3 (2)C64—N4—C68—C672.9 (8)
O10—Yb1—C8—O287.6 (4)C66—C67—C68—N41.3 (8)
C40—Yb1—C8—O291.3 (2)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O6—H6B···O15i0.821.902.715 (4)174
O9—H9A···O3ii0.821.942.761 (5)173
O12—H12A···O18iii0.821.922.735 (5)171
O15—H15C···O3W0.821.852.645 (5)162
O2W—H2WA···N2ii0.85 (2)1.98 (2)2.820 (5)176 (6)
O1W—H1WA···O40.83 (5)1.95 (3)2.731 (4)156 (5)
O2W—H2WB···O130.84 (6)2.02 (3)2.741 (4)144 (5)
O1W—H1WB···N4iii0.84 (2)1.98 (3)2.779 (5)159 (6)
O3W—H3WA···O12ii0.81 (6)2.01 (3)2.797 (5)164 (7)
Symmetry codes: (i) x+1, y1, z; (ii) x, y+1, z; (iii) x, y1, z.

Experimental details

Crystal data
Chemical formula[Yb2(C8H7O3)6(C10H8N2)2(H2O)2]·H2O
Mr1619.31
Crystal system, space groupTriclinic, P1
Temperature (K)296
a, b, c (Å)11.6885 (1), 16.1322 (2), 18.456 (2)
α, β, γ (°)83.269 (1), 72.377 (1), 71.441 (1)
V3)3143.4 (3)
Z2
Radiation typeMo Kα
µ (mm1)3.04
Crystal size (mm)0.15 × 0.13 × 0.12
Data collection
DiffractometerBruker APEXII area-detector
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.640, 0.694
No. of measured, independent and
observed [I > 2σ(I)] reflections
41713, 11017, 8916
Rint0.039
(sin θ/λ)max1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.025, 0.070, 1.12
No. of reflections11017
No. of parameters874
No. of restraints9
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.59, 0.66

Computer programs: APEX2 (Bruker, 2006), SAINT (Bruker, 2006), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), XP (Sheldrick, 2008).

Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O6—H6B···O15i0.821.902.715 (4)174.4
O9—H9A···O3ii0.821.942.761 (5)173.4
O12—H12A···O18iii0.821.922.735 (5)170.5
O15—H15C···O3W0.821.852.645 (5)161.8
O2W—H2WA···N2ii0.845 (19)1.98 (2)2.820 (5)176 (6)
O1W—H1WA···O40.83 (5)1.95 (3)2.731 (4)156 (5)
O2W—H2WB···O130.84 (6)2.02 (3)2.741 (4)144 (5)
O1W—H1WB···N4iii0.835 (19)1.98 (3)2.779 (5)159 (6)
O3W—H3WA···O12ii0.81 (6)2.01 (3)2.797 (5)164 (7)
Symmetry codes: (i) x+1, y1, z; (ii) x, y+1, z; (iii) x, y1, z.
 

References

First citationBruker (2006). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.  Google Scholar
First citationFang, R.-Q. & Zhang, X.-M. (2006). Inorg. Chem. 45, 4801–4810.  Web of Science CSD CrossRef PubMed CAS Google Scholar
First citationLiu, J.-L., Li, H.-Q. & Zhao, G.-L. (2010). Acta Cryst. E66, m9.  Web of Science CSD CrossRef IUCr Journals Google Scholar
First citationSheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.  Google Scholar
First citationSheldrick, G. M. (2008). Acta Cryst. A64, 112–122.  Web of Science CrossRef CAS IUCr Journals Google Scholar
First citationWang, G.-H., Lei, Y.-Q. & Wang, N. (2010). Cryst. Growth Des. 10, 4060-4067.  Google Scholar
First citationWang, X.-X. & Sevov, S. (2008). Inorg. Chem. 47, 1037–1043.  Web of Science CSD CrossRef PubMed CAS Google Scholar

This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds