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

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ISSN: 2056-9890

Bis[μ-2-(4-hy­dr­oxy­phen­yl)acetato]-κ3O,O′:O;κ3O:O,O′-bis­­{aqua­(4,4′-bi­pyridine-κN)[2-(4-hy­dr­oxy­phen­yl)acetato-κ2O,O′]erbium(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 17 October 2010; accepted 2 November 2010; online 6 November 2010)

The title dinuclear complex, [Er2(C8H7O3)6(C10H8N2)2(H2O)2]·H2O, contains two ErIII atoms in the asymmetric unit, six 2-(4-hy­droxy­phen­yl)acetate (PAA) anions, two 4,4′-bipyridine (bipy) mol­ecules, two coordinated water mol­ecules and one solvent water mol­ecule. The central ErIII atoms are nine-coordinated. The coordination environment includes six O atoms from three PAA anions, one bridging O atom from a PAA anion, one O atom from a water mol­ecule and an N atom from a bipy ligand in a distorted tricapped trigonal–prismatic geometry. The occurrence of numerous O—H⋯O and O—H⋯N hydrogen bonds involving coordinated and noncoordinated water as well as bipy groups builds up an intricate three-dimensional network.

Related literature

For the crystal structure of a related thulium compound with 1,10-phenanthroline instead of 4,4′-bipyridine, see: Liu et al. (2010[Liu, J.-L., Li, H.-Q. & Zhao, G.-L. (2010). Acta Cryst. E66, m9.]).

[Scheme 1]

Experimental

Crystal data
  • [Er2(C8H7O3)6(C10H8N2)2(H2O)2]·H2O

  • Mr = 1607.76

  • Triclinic, [P \overline 1]

  • a = 11.7043 (2) Å

  • b = 16.1714 (3) Å

  • c = 18.4117 (3) Å

  • α = 83.350 (1)°

  • β = 72.339 (1)°

  • γ = 71.359 (1)°

  • V = 3145.74 (10) Å3

  • Z = 2

  • Mo Kα radiation

  • μ = 2.73 mm−1

  • T = 296 K

  • 0.19 × 0.15 × 0.10 mm

Data collection
  • Bruker APEXII diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.620, Tmax = 0.761

  • 47710 measured reflections

  • 14291 independent reflections

  • 12810 reflections with I > 2σ(I)

  • Rint = 0.020

Refinement
  • R[F2 > 2σ(F2)] = 0.018

  • wR(F2) = 0.044

  • S = 1.03

  • 14291 reflections

  • 875 parameters

  • 9 restraints

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

  • Δρmax = 0.41 e Å−3

  • Δρmin = −0.80 e Å−3

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A DA D—H⋯A
O3—H3B⋯O12i 0.82 1.93 2.742 (3) 169
O6—H6B⋯O3Wii 0.82 1.86 2.650 (3) 160
O9—H9A⋯O17iii 0.82 1.86 2.674 (2) 173
O12—H12⋯O11iv 0.82 1.94 2.751 (2) 168
O15—H15C⋯O6v 0.82 1.90 2.716 (3) 174
O18—H18B⋯O9ii 0.82 1.95 2.768 (3) 174
O2W—H2WA⋯O5 0.83 (4) 1.97 (2) 2.732 (2) 151 (3)
O2W—H2WB⋯N2ii 0.81 (2) 2.06 (2) 2.839 (2) 162 (4)
O3W—H3WB⋯O3 0.82 (4) 1.99 (4) 2.793 (3) 167 (4)
O1W—H1WA⋯O13 0.83 (4) 1.96 (2) 2.7333 (19) 156 (3)
O1W—H1WB⋯N4i 0.83 (2) 1.96 (2) 2.781 (2) 171 (3)
O3W—H3WA⋯O1vi 0.84 (4) 1.94 (2) 2.778 (3) 176 (4)
Symmetry codes: (i) x, y+1, z; (ii) x, y-1, z; (iii) -x, -y+1, -z; (iv) -x, -y, -z+1; (v) x-1, y+1, z; (vi) -x+1, -y+1, -z+1.

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: SHELXTL (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 lanthanide carboxylic metal–organic complexes has been of interest for decades owing to their potential practical applications, such as fluorescence and magnetism. We recently published the structure of a thulium(III) complex with coordination provided by 2-(4-hydroxyphenyl)acetate and 1,10-phenanthroline. (Liu et al., 2010). In this paper, we report the related crystal structure of a new erbium(III) complex with the ligand 2-(4-hydroxyphenyl)acetate and 4,4'-bipyridine instead of 1,10-phenathroline. The dinuclear complex, [Er(C8H7O3)3(C10H8N2) (H20)]2.(H20), contains two erbium(III) ions in the asymmetric unit, six 2-(4-hydroxyphenyl)acetate (PAA) anions, two 4,4'-bipyridine molecules (bipy), as well as two coordinated water molecules. There is one solvate water molecule. The central Er ions are nine coordinate. The have similar coordination spheres, which include six O atoms from three 2-(4-hydroxyphenyl)acetate ligands, one bridging O atom from a neighboring PAA ligand, one O atom from a water molecule and a N atom from bipy ligand in a distorted tricapped trigonal-prismatic geometry. In the species, the Er's are coordinated by two modes, bridging and bridging tridentate (Fig. 1). Each Er is in a distorted tricapped trigonal-prismatic geometry. Futhermore, the asymmetric unit contains one solvent water molecules (Fig. 1). The occurrence of numerous O—H···O and O—H···N hydrogen bonds involving coordinated and non-coordinated water as well as bipyridine groups builds up an intricate three-dimensionnal network (Table 1).

Related literature top

For the crystal structure of a related thulium compound with 1,10-phenanthroline instead of 4,4'-bipyridine, see: Liu et al. (2010).

Experimental top

All reagents and solvents used were of commercially available quality and were used without further purification. Para-hydroxyphenylacetic acid (HPAA) (3 mmol) and sodium hydroxide (3 mmol) were mixed together in water (10 ml), then Er[(NO3)3] (1 mmol) dissolved in water (10 ml) was added into the above solution. After stirring for one hour, an ethanol (5 ml) solution of 4,4'-bipyridine (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 for X-ray work were obtained after one week.

Refinement top

All H atoms attached to C atoms and O(hydroxyl) atom were fixed geometrically 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). H atoms of the water molecule were located in a difference Fourier map and included in the subsequent refinement using restraints (O—H = 0.82 (1) Å and H···H= 1.39 (2) Å) with Uiso(H) = 1.5Ueq(O). In the last cycles of refinement they were treated as riding on their parent O atom.

Structure description top

The design and synthesis of lanthanide carboxylic metal–organic complexes has been of interest for decades owing to their potential practical applications, such as fluorescence and magnetism. We recently published the structure of a thulium(III) complex with coordination provided by 2-(4-hydroxyphenyl)acetate and 1,10-phenanthroline. (Liu et al., 2010). In this paper, we report the related crystal structure of a new erbium(III) complex with the ligand 2-(4-hydroxyphenyl)acetate and 4,4'-bipyridine instead of 1,10-phenathroline. The dinuclear complex, [Er(C8H7O3)3(C10H8N2) (H20)]2.(H20), contains two erbium(III) ions in the asymmetric unit, six 2-(4-hydroxyphenyl)acetate (PAA) anions, two 4,4'-bipyridine molecules (bipy), as well as two coordinated water molecules. There is one solvate water molecule. The central Er ions are nine coordinate. The have similar coordination spheres, which include six O atoms from three 2-(4-hydroxyphenyl)acetate ligands, one bridging O atom from a neighboring PAA ligand, one O atom from a water molecule and a N atom from bipy ligand in a distorted tricapped trigonal-prismatic geometry. In the species, the Er's are coordinated by two modes, bridging and bridging tridentate (Fig. 1). Each Er is in a distorted tricapped trigonal-prismatic geometry. Futhermore, the asymmetric unit contains one solvent water molecules (Fig. 1). The occurrence of numerous O—H···O and O—H···N hydrogen bonds involving coordinated and non-coordinated water as well as bipyridine groups builds up an intricate three-dimensionnal network (Table 1).

For the crystal structure of a related thulium compound with 1,10-phenanthroline instead of 4,4'-bipyridine, see: Liu 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: SHELXTL (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 (The H atoms not involved in hydrogen bonding were omitted for clarity).
Bis[µ-2-(4-hydroxyphenyl)acetato]- κ3O,O':O;κ3O:O,O'- bis{aqua(4,4'-bipyridine-κN)[2-(4-hydroxyphenyl)acetato- κ2O,O']erbium(III)} monohydrate top
Crystal data top
[Er2(C8H7O3)6(C10H8N2)2(H2O)2]·H2OZ = 2
Mr = 1607.76F(000) = 1608
Triclinic, P1Dx = 1.697 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 11.7043 (2) ÅCell parameters from 9914 reflections
b = 16.1714 (3) Åθ = 1.8–27.7°
c = 18.4117 (3) ŵ = 2.73 mm1
α = 83.350 (1)°T = 296 K
β = 72.339 (1)°Block, brown
γ = 71.359 (1)°0.19 × 0.15 × 0.10 mm
V = 3145.74 (10) Å3
Data collection top
Bruker APEXII
diffractometer
14291 independent reflections
Radiation source: fine-focus sealed tube12810 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
φ and ω scansθmax = 27.7°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1515
Tmin = 0.620, Tmax = 0.761k = 2121
47710 measured reflectionsl = 2424
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)] = 0.018Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.044H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0177P)2 + 1.8781P]
where P = (Fo2 + 2Fc2)/3
14291 reflections(Δ/σ)max = 0.002
875 parametersΔρmax = 0.41 e Å3
9 restraintsΔρmin = 0.80 e Å3
Crystal data top
[Er2(C8H7O3)6(C10H8N2)2(H2O)2]·H2Oγ = 71.359 (1)°
Mr = 1607.76V = 3145.74 (10) Å3
Triclinic, P1Z = 2
a = 11.7043 (2) ÅMo Kα radiation
b = 16.1714 (3) ŵ = 2.73 mm1
c = 18.4117 (3) ÅT = 296 K
α = 83.350 (1)°0.19 × 0.15 × 0.10 mm
β = 72.339 (1)°
Data collection top
Bruker APEXII
diffractometer
14291 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
12810 reflections with I > 2σ(I)
Tmin = 0.620, Tmax = 0.761Rint = 0.020
47710 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0189 restraints
wR(F2) = 0.044H atoms treated by a mixture of independent and constrained refinement
S = 1.03Δρmax = 0.41 e Å3
14291 reflectionsΔρmin = 0.80 e Å3
875 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
Er10.272626 (7)0.363745 (5)0.282022 (5)0.02268 (3)
Er20.131164 (7)0.207912 (5)0.197904 (5)0.02233 (3)
N10.31200 (15)0.50792 (10)0.28188 (10)0.0307 (4)
N20.3925 (2)0.92876 (14)0.22401 (18)0.0643 (7)
N30.08811 (16)0.06535 (10)0.19105 (10)0.0298 (4)
N40.0361 (2)0.36355 (13)0.22761 (17)0.0626 (7)
C10.2256 (2)0.50765 (14)0.51543 (12)0.0334 (4)
C20.3418 (2)0.51383 (15)0.47165 (14)0.0412 (5)
H20.39840.46690.44220.049*
C30.3753 (2)0.58859 (16)0.47094 (15)0.0453 (6)
H30.45360.59180.44080.054*
C40.2932 (2)0.65817 (15)0.51468 (14)0.0400 (5)
C50.1783 (2)0.65263 (15)0.56002 (15)0.0446 (6)
H50.12340.69890.59090.054*
C60.1447 (2)0.57835 (15)0.55962 (14)0.0413 (5)
H60.06610.57560.58960.050*
C70.1869 (2)0.42605 (15)0.51792 (13)0.0390 (5)
H7A0.23190.38050.54710.047*
H7B0.09770.43860.54340.047*
C80.2142 (2)0.39421 (13)0.43890 (12)0.0331 (4)
C90.62243 (19)0.09048 (13)0.30165 (14)0.0361 (5)
C100.6034 (3)0.05923 (15)0.37554 (15)0.0485 (6)
H100.59040.09660.41400.058*
C110.6029 (3)0.02615 (15)0.39469 (14)0.0475 (6)
H110.58950.04560.44520.057*
C120.6224 (2)0.08167 (13)0.33793 (13)0.0360 (5)
C130.6402 (2)0.05169 (15)0.26370 (14)0.0437 (5)
H130.65250.08900.22530.052*
C140.6399 (2)0.03333 (15)0.24595 (14)0.0432 (5)
H140.65180.05290.19550.052*
C150.6248 (2)0.18284 (14)0.28110 (18)0.0479 (6)
H15A0.69020.18250.23370.058*
H15B0.64760.20400.32030.058*
C160.50311 (18)0.24622 (12)0.27212 (12)0.0295 (4)
C170.2730 (2)0.45397 (14)0.01310 (12)0.0394 (5)
C180.1471 (2)0.50128 (17)0.02819 (13)0.0451 (6)
H180.08660.47450.05490.054*
C190.1091 (2)0.58785 (16)0.00428 (14)0.0429 (5)
H190.02400.61870.01500.051*
C200.1987 (2)0.62797 (14)0.03568 (13)0.0364 (5)
C210.3247 (2)0.58185 (14)0.05022 (14)0.0390 (5)
H210.38520.60880.07630.047*
C220.3609 (2)0.49584 (14)0.02606 (14)0.0396 (5)
H220.44610.46540.03630.048*
C230.3133 (3)0.36015 (15)0.04024 (14)0.0541 (7)
H23A0.25930.32980.03170.065*
H23B0.39860.33190.01050.065*
C240.3073 (2)0.35285 (12)0.12354 (12)0.0304 (4)
C250.1423 (2)0.11464 (14)0.47612 (12)0.0350 (5)
C260.0399 (2)0.10725 (15)0.53574 (13)0.0402 (5)
H260.02870.15650.55140.048*
C270.0380 (2)0.02738 (15)0.57261 (13)0.0397 (5)
H270.03110.02340.61280.048*
C280.1386 (2)0.04556 (13)0.54937 (12)0.0332 (4)
C290.2423 (2)0.03927 (15)0.49027 (13)0.0394 (5)
H290.31080.08850.47470.047*
C300.2433 (2)0.04070 (15)0.45467 (13)0.0400 (5)
H300.31350.04480.41540.048*
C310.1444 (3)0.19981 (14)0.43375 (13)0.0415 (5)
H31A0.08050.24680.46470.050*
H31B0.22530.20830.42740.050*
C320.12247 (18)0.20650 (12)0.35667 (12)0.0281 (4)
C330.25296 (17)0.47932 (12)0.24488 (12)0.0282 (4)
C340.2103 (2)0.51785 (14)0.17454 (13)0.0352 (5)
H340.17210.48340.13150.042*
C350.2233 (2)0.60557 (14)0.16719 (13)0.0378 (5)
H350.19470.63000.11950.045*
C360.2787 (2)0.65764 (13)0.23040 (13)0.0350 (5)
C370.3217 (2)0.62089 (13)0.30101 (13)0.0379 (5)
H370.35940.65550.34390.045*
C380.3084 (2)0.53220 (13)0.30768 (13)0.0346 (5)
H380.33740.50790.35540.042*
C390.24006 (18)0.38311 (12)0.25171 (14)0.0346 (5)
H39A0.28490.37030.30320.042*
H39B0.28060.37020.21750.042*
C400.10703 (18)0.32306 (12)0.23417 (11)0.0272 (4)
C410.2330 (2)0.05678 (14)0.04405 (12)0.0374 (5)
C420.3521 (2)0.00595 (15)0.04052 (13)0.0391 (5)
H420.40830.03340.03590.047*
C430.3895 (2)0.08380 (15)0.04370 (14)0.0423 (5)
H430.47020.11620.04200.051*
C440.3063 (2)0.12537 (15)0.04945 (14)0.0447 (5)
C450.1879 (2)0.07640 (16)0.05424 (15)0.0468 (6)
H450.13200.10400.05910.056*
C460.1527 (2)0.01357 (16)0.05181 (14)0.0432 (5)
H460.07310.04590.05550.052*
C470.1901 (3)0.15508 (15)0.03735 (13)0.0435 (5)
H47A0.25300.17880.07250.052*
H47B0.11240.17930.05150.052*
C480.1693 (2)0.18189 (12)0.04274 (12)0.0336 (5)
C490.2288 (2)0.57667 (13)0.32171 (13)0.0339 (4)
H490.15540.56930.35570.041*
C500.2461 (2)0.65824 (13)0.31501 (13)0.0353 (5)
H500.18570.70410.34420.042*
C510.3543 (2)0.67110 (13)0.26442 (13)0.0337 (5)
C520.4421 (2)0.59934 (14)0.22450 (15)0.0403 (5)
H520.51700.60460.19090.048*
C530.4180 (2)0.52015 (13)0.23478 (14)0.0380 (5)
H530.47850.47280.20770.046*
C540.4495 (3)0.86765 (18)0.1723 (2)0.0736 (10)
H540.49820.88240.12550.088*
C550.4421 (2)0.78325 (16)0.18269 (19)0.0596 (8)
H550.48350.74340.14360.072*
C560.3724 (2)0.75902 (13)0.25202 (15)0.0397 (5)
C570.3164 (3)0.82154 (16)0.30725 (18)0.0601 (8)
H570.27120.80800.35570.072*
C580.3277 (3)0.90479 (18)0.2903 (2)0.0691 (9)
H580.28690.94630.32810.083*
C590.1750 (2)0.00035 (13)0.14942 (13)0.0361 (5)
H590.24880.00930.11820.043*
C600.1609 (2)0.08242 (13)0.15041 (14)0.0401 (5)
H600.22350.12570.11930.048*
C610.0545 (2)0.10022 (12)0.19732 (13)0.0343 (5)
C620.0381 (2)0.03086 (14)0.23823 (14)0.0396 (5)
H620.11350.03860.26900.048*
C630.0185 (2)0.04953 (13)0.23336 (14)0.0361 (5)
H630.08250.09510.26090.043*
C640.1158 (4)0.33945 (17)0.16761 (19)0.0669 (9)
H640.17060.38180.13270.080*
C650.1225 (3)0.25481 (15)0.15369 (17)0.0588 (8)
H650.17930.24130.11000.071*
C660.0440 (2)0.19045 (13)0.20547 (15)0.0418 (6)
C670.0408 (2)0.21508 (16)0.2679 (2)0.0581 (8)
H670.09650.17440.30410.070*
C680.0415 (3)0.30106 (17)0.2758 (2)0.0690 (10)
H680.10020.31610.31750.083*
O1W0.08967 (14)0.45713 (9)0.25376 (10)0.0351 (3)
O10.31321 (16)0.33485 (10)0.41030 (10)0.0448 (4)
O2W0.32191 (14)0.11389 (9)0.21641 (10)0.0365 (3)
O20.13911 (14)0.42916 (10)0.39984 (9)0.0384 (3)
O30.32934 (18)0.73159 (12)0.51239 (13)0.0621 (5)
H3B0.27100.76950.53830.053 (8)*
O3W0.55572 (19)0.76710 (13)0.49150 (12)0.0557 (5)
O40.49306 (14)0.32552 (9)0.26308 (10)0.0423 (4)
O50.41097 (13)0.21949 (9)0.27590 (9)0.0355 (3)
O60.6256 (2)0.16741 (10)0.35221 (10)0.0575 (5)
H6B0.59860.17550.39820.086*
O70.35154 (16)0.39907 (10)0.14982 (9)0.0419 (4)
O80.25588 (12)0.30030 (8)0.16729 (8)0.0288 (3)
O90.16710 (17)0.71316 (10)0.06077 (11)0.0515 (4)
H9A0.09620.72730.06600.077*
O100.14490 (12)0.26954 (8)0.31222 (8)0.0276 (3)
O110.08354 (14)0.15303 (9)0.33467 (8)0.0347 (3)
O120.14141 (15)0.12645 (10)0.58283 (10)0.0436 (4)
H120.06960.12690.60560.065*
O130.01345 (13)0.35115 (8)0.20622 (9)0.0344 (3)
O140.08956 (13)0.24254 (9)0.24632 (10)0.0387 (4)
O150.28900 (18)0.74434 (10)0.22001 (11)0.0515 (4)
H15C0.31550.76770.26160.077*
O160.25751 (14)0.15768 (10)0.07291 (9)0.0373 (3)
O170.06252 (16)0.22753 (10)0.08072 (10)0.0456 (4)
O180.3465 (2)0.21435 (11)0.05109 (14)0.0692 (6)
H18B0.29010.23200.05460.104*
H2WA0.372 (3)0.131 (2)0.230 (2)0.104*
H2WB0.355 (3)0.0618 (12)0.210 (2)0.104*
H3WB0.496 (3)0.749 (2)0.497 (2)0.104*
H1WA0.042 (3)0.439 (2)0.239 (2)0.104*
H1WB0.068 (3)0.5102 (12)0.244 (2)0.104*
H3WA0.597 (3)0.734 (2)0.519 (2)0.104*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Er10.02520 (4)0.01535 (4)0.03068 (5)0.00889 (3)0.01071 (3)0.00290 (3)
Er20.02410 (4)0.01427 (4)0.03054 (5)0.00713 (3)0.00945 (3)0.00068 (3)
N10.0306 (8)0.0208 (8)0.0434 (10)0.0104 (7)0.0122 (7)0.0012 (7)
N20.0591 (14)0.0278 (11)0.121 (2)0.0221 (10)0.0450 (15)0.0179 (13)
N30.0365 (9)0.0195 (7)0.0365 (10)0.0106 (7)0.0129 (7)0.0011 (7)
N40.0824 (17)0.0278 (11)0.108 (2)0.0263 (11)0.0674 (17)0.0176 (12)
C10.0371 (11)0.0369 (11)0.0299 (11)0.0138 (9)0.0115 (9)0.0023 (8)
C20.0367 (12)0.0419 (12)0.0407 (13)0.0099 (10)0.0026 (10)0.0119 (10)
C30.0320 (11)0.0494 (14)0.0520 (15)0.0164 (10)0.0013 (10)0.0079 (11)
C40.0374 (11)0.0354 (11)0.0514 (14)0.0144 (9)0.0139 (10)0.0033 (10)
C50.0369 (12)0.0362 (12)0.0557 (16)0.0063 (9)0.0061 (11)0.0140 (11)
C60.0320 (11)0.0419 (12)0.0481 (14)0.0139 (9)0.0031 (10)0.0074 (10)
C70.0499 (13)0.0380 (12)0.0318 (12)0.0201 (10)0.0083 (10)0.0002 (9)
C80.0425 (12)0.0288 (10)0.0336 (11)0.0220 (9)0.0077 (9)0.0021 (8)
C90.0264 (10)0.0244 (10)0.0594 (15)0.0034 (8)0.0199 (10)0.0001 (9)
C100.0695 (17)0.0303 (11)0.0508 (15)0.0085 (11)0.0286 (13)0.0083 (10)
C110.0694 (17)0.0337 (12)0.0367 (13)0.0096 (11)0.0169 (12)0.0015 (10)
C120.0425 (12)0.0245 (10)0.0411 (13)0.0103 (9)0.0117 (10)0.0006 (9)
C130.0631 (15)0.0321 (11)0.0367 (13)0.0145 (11)0.0132 (11)0.0063 (9)
C140.0523 (14)0.0357 (12)0.0389 (13)0.0115 (10)0.0128 (11)0.0046 (10)
C150.0330 (11)0.0256 (11)0.090 (2)0.0076 (9)0.0287 (12)0.0072 (11)
C160.0285 (10)0.0234 (9)0.0370 (11)0.0069 (7)0.0117 (8)0.0022 (8)
C170.0663 (15)0.0372 (12)0.0267 (11)0.0289 (11)0.0184 (10)0.0054 (9)
C180.0602 (15)0.0567 (15)0.0305 (12)0.0401 (13)0.0074 (11)0.0022 (10)
C190.0403 (12)0.0538 (14)0.0392 (13)0.0193 (11)0.0101 (10)0.0070 (11)
C200.0471 (12)0.0330 (11)0.0370 (12)0.0171 (9)0.0183 (10)0.0007 (9)
C210.0430 (12)0.0360 (11)0.0446 (13)0.0210 (10)0.0143 (10)0.0058 (10)
C220.0459 (13)0.0344 (11)0.0442 (14)0.0161 (10)0.0188 (10)0.0053 (10)
C230.104 (2)0.0342 (12)0.0367 (14)0.0352 (14)0.0248 (14)0.0076 (10)
C240.0393 (11)0.0229 (9)0.0321 (11)0.0139 (8)0.0108 (9)0.0031 (8)
C250.0526 (13)0.0317 (10)0.0319 (11)0.0227 (10)0.0208 (10)0.0083 (9)
C260.0486 (13)0.0309 (11)0.0399 (13)0.0108 (10)0.0137 (10)0.0034 (9)
C270.0436 (12)0.0391 (12)0.0363 (12)0.0180 (10)0.0080 (10)0.0066 (9)
C280.0418 (11)0.0309 (10)0.0339 (11)0.0185 (9)0.0160 (9)0.0081 (8)
C290.0395 (12)0.0351 (11)0.0418 (13)0.0117 (9)0.0111 (10)0.0064 (9)
C300.0454 (12)0.0420 (12)0.0366 (12)0.0234 (10)0.0113 (10)0.0116 (10)
C310.0680 (16)0.0335 (11)0.0382 (13)0.0293 (11)0.0256 (11)0.0091 (9)
C320.0290 (9)0.0227 (9)0.0334 (11)0.0108 (7)0.0086 (8)0.0041 (8)
C330.0240 (9)0.0213 (9)0.0385 (12)0.0033 (7)0.0103 (8)0.0030 (8)
C340.0373 (11)0.0307 (10)0.0344 (12)0.0057 (9)0.0072 (9)0.0091 (9)
C350.0454 (12)0.0333 (11)0.0329 (12)0.0127 (9)0.0082 (10)0.0010 (9)
C360.0394 (11)0.0228 (9)0.0449 (13)0.0078 (8)0.0159 (10)0.0028 (9)
C370.0459 (12)0.0285 (10)0.0362 (12)0.0045 (9)0.0111 (10)0.0099 (9)
C380.0370 (11)0.0299 (10)0.0319 (11)0.0057 (8)0.0071 (9)0.0006 (8)
C390.0270 (10)0.0221 (9)0.0527 (14)0.0056 (8)0.0099 (9)0.0019 (9)
C400.0287 (9)0.0220 (9)0.0323 (11)0.0062 (7)0.0107 (8)0.0043 (7)
C410.0512 (13)0.0356 (11)0.0259 (11)0.0161 (10)0.0078 (9)0.0024 (8)
C420.0446 (12)0.0386 (12)0.0376 (13)0.0197 (10)0.0093 (10)0.0008 (9)
C430.0441 (13)0.0390 (12)0.0430 (14)0.0132 (10)0.0106 (10)0.0010 (10)
C440.0540 (14)0.0350 (12)0.0443 (14)0.0183 (11)0.0070 (11)0.0032 (10)
C450.0497 (14)0.0477 (14)0.0492 (15)0.0252 (11)0.0091 (11)0.0082 (11)
C460.0414 (12)0.0448 (13)0.0413 (14)0.0107 (10)0.0087 (10)0.0072 (10)
C470.0615 (15)0.0347 (12)0.0323 (12)0.0105 (11)0.0149 (11)0.0006 (9)
C480.0486 (12)0.0201 (9)0.0331 (11)0.0142 (9)0.0106 (10)0.0034 (8)
C490.0347 (11)0.0275 (10)0.0410 (12)0.0128 (8)0.0098 (9)0.0013 (9)
C500.0397 (11)0.0229 (10)0.0441 (13)0.0091 (8)0.0129 (10)0.0016 (9)
C510.0366 (11)0.0225 (9)0.0494 (13)0.0121 (8)0.0209 (10)0.0040 (9)
C520.0312 (11)0.0279 (10)0.0610 (16)0.0132 (9)0.0094 (10)0.0039 (10)
C530.0313 (10)0.0229 (10)0.0580 (15)0.0091 (8)0.0086 (10)0.0031 (9)
C540.0471 (15)0.0362 (15)0.124 (3)0.0180 (12)0.0084 (17)0.0222 (17)
C550.0439 (14)0.0302 (12)0.090 (2)0.0126 (10)0.0005 (14)0.0053 (13)
C560.0398 (12)0.0246 (10)0.0636 (16)0.0146 (9)0.0251 (11)0.0071 (10)
C570.097 (2)0.0343 (13)0.0631 (18)0.0307 (14)0.0328 (16)0.0016 (12)
C580.107 (3)0.0350 (14)0.087 (2)0.0307 (16)0.050 (2)0.0001 (14)
C590.0442 (12)0.0235 (10)0.0394 (12)0.0129 (9)0.0085 (10)0.0026 (8)
C600.0525 (13)0.0221 (10)0.0448 (14)0.0082 (9)0.0153 (11)0.0014 (9)
C610.0475 (12)0.0211 (9)0.0455 (13)0.0145 (9)0.0272 (10)0.0055 (8)
C620.0373 (11)0.0284 (10)0.0585 (15)0.0168 (9)0.0160 (11)0.0047 (10)
C630.0348 (11)0.0227 (9)0.0517 (14)0.0103 (8)0.0114 (10)0.0015 (9)
C640.125 (3)0.0292 (12)0.072 (2)0.0256 (15)0.062 (2)0.0016 (13)
C650.110 (2)0.0300 (12)0.0532 (17)0.0282 (14)0.0406 (16)0.0037 (11)
C660.0572 (14)0.0236 (10)0.0619 (16)0.0180 (10)0.0385 (13)0.0077 (10)
C670.0432 (14)0.0297 (12)0.105 (2)0.0162 (10)0.0260 (15)0.0120 (13)
C680.0514 (16)0.0344 (14)0.133 (3)0.0244 (12)0.0399 (18)0.0235 (16)
O1W0.0382 (8)0.0189 (6)0.0551 (10)0.0080 (6)0.0241 (7)0.0009 (6)
O10.0510 (10)0.0392 (9)0.0437 (10)0.0072 (7)0.0170 (8)0.0072 (7)
O2W0.0341 (8)0.0186 (6)0.0616 (11)0.0052 (6)0.0234 (7)0.0010 (7)
O20.0398 (8)0.0425 (9)0.0372 (9)0.0175 (7)0.0121 (7)0.0004 (7)
O30.0497 (11)0.0425 (10)0.0940 (16)0.0228 (9)0.0057 (10)0.0149 (10)
O3W0.0573 (12)0.0537 (11)0.0600 (12)0.0233 (9)0.0219 (10)0.0168 (9)
O40.0323 (8)0.0229 (7)0.0730 (12)0.0109 (6)0.0184 (8)0.0110 (7)
O50.0307 (7)0.0217 (7)0.0602 (10)0.0064 (6)0.0219 (7)0.0039 (6)
O60.0950 (15)0.0282 (8)0.0475 (11)0.0250 (9)0.0109 (10)0.0005 (7)
O70.0590 (10)0.0458 (9)0.0349 (9)0.0369 (8)0.0130 (7)0.0053 (7)
O80.0317 (7)0.0202 (6)0.0348 (8)0.0119 (5)0.0072 (6)0.0034 (5)
O90.0560 (10)0.0330 (8)0.0751 (13)0.0145 (8)0.0345 (10)0.0077 (8)
O100.0310 (7)0.0215 (6)0.0324 (8)0.0133 (5)0.0086 (6)0.0059 (5)
O110.0488 (9)0.0330 (7)0.0341 (8)0.0269 (7)0.0158 (7)0.0076 (6)
O120.0485 (9)0.0320 (8)0.0500 (10)0.0185 (7)0.0114 (8)0.0121 (7)
O130.0269 (7)0.0196 (6)0.0590 (10)0.0072 (5)0.0145 (7)0.0029 (6)
O140.0302 (7)0.0196 (7)0.0609 (11)0.0067 (6)0.0072 (7)0.0028 (6)
O150.0759 (12)0.0237 (8)0.0580 (11)0.0152 (8)0.0232 (9)0.0001 (7)
O160.0394 (8)0.0357 (8)0.0404 (9)0.0148 (7)0.0116 (7)0.0034 (7)
O170.0472 (9)0.0405 (9)0.0424 (10)0.0024 (7)0.0176 (8)0.0064 (7)
O180.0734 (13)0.0327 (9)0.1064 (18)0.0184 (9)0.0292 (12)0.0041 (10)
Geometric parameters (Å, º) top
Er1—O1W2.3588 (14)C28—O121.375 (2)
Er1—O52.3690 (13)C28—C291.385 (3)
Er1—O102.3706 (12)C29—C301.382 (3)
Er1—O42.3759 (14)C29—H290.9300
Er1—O22.3842 (16)C30—H300.9300
Er1—O72.3990 (15)C31—C321.503 (3)
Er1—O12.5110 (17)C31—H31A0.9700
Er1—N12.5166 (15)C31—H31B0.9700
Er1—O82.5367 (14)C32—O111.251 (2)
Er1—C162.7252 (19)C32—O101.275 (2)
Er1—C82.823 (2)C33—C381.382 (3)
Er1—C242.840 (2)C33—C341.391 (3)
Er2—O82.3195 (12)C33—C391.508 (3)
Er2—O142.3613 (14)C34—C351.372 (3)
Er2—O2W2.3630 (14)C34—H340.9300
Er2—O132.3816 (13)C35—C361.380 (3)
Er2—O162.3964 (15)C35—H350.9300
Er2—O172.4762 (16)C36—O151.364 (2)
Er2—O102.4986 (14)C36—C371.383 (3)
Er2—O112.5271 (14)C37—C381.387 (3)
Er2—N32.5365 (15)C37—H370.9300
Er2—C402.7432 (19)C38—H380.9300
Er2—C482.815 (2)C39—C401.508 (3)
Er2—C322.892 (2)C39—H39A0.9700
N1—C491.336 (3)C39—H39B0.9700
N1—C531.340 (3)C40—O141.256 (2)
N2—C581.316 (4)C40—O131.262 (2)
N2—C541.319 (4)C41—C461.384 (3)
N3—C591.333 (3)C41—C421.391 (3)
N3—C631.341 (3)C41—C471.514 (3)
N4—C641.323 (4)C42—C431.378 (3)
N4—C681.328 (4)C42—H420.9300
C1—C21.383 (3)C43—C441.381 (3)
C1—C61.386 (3)C43—H430.9300
C1—C71.518 (3)C44—O181.364 (3)
C2—C31.383 (3)C44—C451.383 (4)
C2—H20.9300C45—C461.382 (3)
C3—C41.374 (3)C45—H450.9300
C3—H30.9300C46—H460.9300
C4—O31.375 (3)C47—C481.511 (3)
C4—C51.375 (3)C47—H47A0.9700
C5—C61.380 (3)C47—H47B0.9700
C5—H50.9300C48—O161.252 (3)
C6—H60.9300C48—O171.263 (3)
C7—C81.506 (3)C49—C501.384 (3)
C7—H7A0.9700C49—H490.9300
C7—H7B0.9700C50—C511.387 (3)
C8—O11.256 (3)C50—H500.9300
C8—O21.258 (3)C51—C521.386 (3)
C9—C101.373 (3)C51—C561.485 (3)
C9—C141.385 (3)C52—C531.378 (3)
C9—C151.505 (3)C52—H520.9300
C10—C111.386 (3)C53—H530.9300
C10—H100.9300C54—C551.383 (3)
C11—C121.375 (3)C54—H540.9300
C11—H110.9300C55—C561.380 (4)
C12—O61.371 (2)C55—H550.9300
C12—C131.373 (3)C56—C571.377 (4)
C13—C141.375 (3)C57—C581.385 (4)
C13—H130.9300C57—H570.9300
C14—H140.9300C58—H580.9300
C15—C161.509 (3)C59—C601.386 (3)
C15—H15A0.9700C59—H590.9300
C15—H15B0.9700C60—C611.378 (3)
C16—O41.246 (2)C60—H600.9300
C16—O51.265 (2)C61—C621.387 (3)
C17—C181.384 (4)C61—C661.490 (3)
C17—C221.385 (3)C62—C631.379 (3)
C17—C231.511 (3)C62—H620.9300
C18—C191.389 (3)C63—H630.9300
C18—H180.9300C64—C651.386 (3)
C19—C201.385 (3)C64—H640.9300
C19—H190.9300C65—C661.387 (4)
C20—O91.371 (3)C65—H650.9300
C20—C211.380 (3)C66—C671.385 (4)
C21—C221.381 (3)C67—C681.384 (3)
C21—H210.9300C67—H670.9300
C22—H220.9300C68—H680.9300
C23—C241.506 (3)O1W—H1WA0.83 (4)
C23—H23A0.9700O1W—H1WB0.830 (17)
C23—H23B0.9700O2W—H2WA0.83 (4)
C24—O71.243 (2)O2W—H2WB0.812 (17)
C24—O81.268 (2)O3—H3B0.8200
C25—C301.380 (3)O3W—H3WB0.82 (4)
C25—C261.385 (3)O3W—H3WA0.84 (4)
C25—C311.506 (3)O6—H6B0.8200
C26—C271.391 (3)O9—H9A0.8200
C26—H260.9300O12—H120.8200
C27—C281.373 (3)O15—H15C0.8200
C27—H270.9300O18—H18B0.8200
O1W—Er1—O5145.68 (5)C19—C18—H18119.3
O1W—Er1—O1079.74 (5)C20—C19—C18119.6 (2)
O5—Er1—O1073.55 (5)C20—C19—H19120.2
O1W—Er1—O4149.18 (5)C18—C19—H19120.2
O5—Er1—O454.63 (5)O9—C20—C21118.1 (2)
O10—Er1—O4127.84 (5)O9—C20—C19122.3 (2)
O1W—Er1—O274.64 (6)C21—C20—C19119.6 (2)
O5—Er1—O2122.21 (5)C20—C21—C22120.1 (2)
O10—Er1—O283.66 (5)C20—C21—H21119.9
O4—Er1—O2117.27 (6)C22—C21—H21119.9
O1W—Er1—O777.95 (6)C21—C22—C17121.3 (2)
O5—Er1—O795.38 (6)C21—C22—H22119.3
O10—Er1—O7117.22 (5)C17—C22—H22119.3
O4—Er1—O776.65 (6)C24—C23—C17112.22 (19)
O2—Er1—O7141.64 (5)C24—C23—H23A109.2
O1W—Er1—O1127.08 (6)C17—C23—H23A109.2
O5—Er1—O175.31 (5)C24—C23—H23B109.2
O10—Er1—O191.26 (5)C17—C23—H23B109.2
O4—Er1—O171.84 (6)H23A—C23—H23B107.9
O2—Er1—O152.49 (5)O7—C24—O8119.71 (19)
O7—Er1—O1146.60 (5)O7—C24—C23120.06 (18)
O1W—Er1—N180.79 (5)O8—C24—C23120.22 (18)
O5—Er1—N1130.56 (5)O7—C24—Er156.90 (11)
O10—Er1—N1153.76 (5)O8—C24—Er163.28 (11)
O4—Er1—N176.11 (5)C23—C24—Er1171.85 (16)
O2—Er1—N174.32 (5)C30—C25—C26118.20 (19)
O7—Er1—N175.24 (5)C30—C25—C31119.9 (2)
O1—Er1—N186.59 (6)C26—C25—C31121.9 (2)
O1W—Er1—O873.77 (5)C25—C26—C27121.1 (2)
O5—Er1—O875.72 (5)C25—C26—H26119.5
O10—Er1—O865.45 (4)C27—C26—H26119.5
O4—Er1—O8103.26 (5)C28—C27—C26119.7 (2)
O2—Er1—O8138.92 (5)C28—C27—H27120.2
O7—Er1—O852.10 (4)C26—C27—H27120.2
O1—Er1—O8146.97 (5)C27—C28—O12122.33 (19)
N1—Er1—O8124.76 (5)C27—C28—C29120.08 (19)
O1W—Er1—C16163.82 (6)O12—C28—C29117.6 (2)
O5—Er1—C1627.64 (5)C30—C29—C28119.6 (2)
O10—Er1—C16100.67 (5)C30—C29—H29120.2
O4—Er1—C1627.18 (5)C28—C29—H29120.2
O2—Er1—C16121.53 (6)C25—C30—C29121.4 (2)
O7—Er1—C1687.70 (6)C25—C30—H30119.3
O1—Er1—C1669.08 (6)C29—C30—H30119.3
N1—Er1—C16102.92 (5)C32—C31—C25114.86 (17)
O8—Er1—C1691.58 (5)C32—C31—H31A108.6
O1W—Er1—C8100.87 (6)C25—C31—H31A108.6
O5—Er1—C8100.00 (6)C32—C31—H31B108.6
O10—Er1—C889.38 (5)C25—C31—H31B108.6
O4—Er1—C893.65 (6)H31A—C31—H31B107.5
O2—Er1—C826.26 (6)O11—C32—O10119.11 (19)
O7—Er1—C8152.25 (5)O11—C32—C31122.79 (17)
O1—Er1—C826.41 (6)O10—C32—C31118.09 (17)
N1—Er1—C877.21 (6)O11—C32—Er260.70 (11)
O8—Er1—C8154.75 (5)O10—C32—Er259.49 (10)
C16—Er1—C895.30 (6)C31—C32—Er2169.24 (15)
O1W—Er1—C2472.34 (6)C38—C33—C34117.80 (18)
O5—Er1—C2487.05 (6)C38—C33—C39121.43 (19)
O10—Er1—C2491.52 (5)C34—C33—C39120.77 (19)
O4—Er1—C2491.39 (6)C35—C34—C33121.5 (2)
O2—Er1—C24146.96 (6)C35—C34—H34119.3
O7—Er1—C2425.73 (5)C33—C34—H34119.3
O1—Er1—C24160.55 (6)C34—C35—C36120.2 (2)
N1—Er1—C2499.15 (6)C34—C35—H35119.9
O8—Er1—C2426.51 (5)C36—C35—H35119.9
C16—Er1—C2491.50 (6)O15—C36—C35117.8 (2)
C8—Er1—C24172.85 (6)O15—C36—C37122.7 (2)
O8—Er2—O14129.11 (5)C35—C36—C37119.51 (19)
O8—Er2—O2W78.64 (5)C36—C37—C38119.8 (2)
O14—Er2—O2W143.03 (6)C36—C37—H37120.1
O8—Er2—O1375.23 (5)C38—C37—H37120.1
O14—Er2—O1354.55 (5)C33—C38—C37121.3 (2)
O2W—Er2—O13148.14 (5)C33—C38—H38119.4
O8—Er2—O1680.14 (5)C37—C38—H38119.4
O14—Er2—O16127.19 (5)C40—C39—C33115.33 (16)
O2W—Er2—O1675.46 (6)C40—C39—H39A108.4
O13—Er2—O16116.92 (5)C33—C39—H39A108.4
O8—Er2—O1799.32 (5)C40—C39—H39B108.4
O14—Er2—O1777.25 (6)C33—C39—H39B108.4
O2W—Er2—O17127.31 (6)H39A—C39—H39B107.5
O13—Er2—O1775.31 (5)O14—C40—O13119.36 (17)
O16—Er2—O1752.78 (5)O14—C40—C39118.66 (17)
O8—Er2—O1066.80 (5)O13—C40—C39121.96 (17)
O14—Er2—O1091.38 (5)O14—C40—Er259.22 (10)
O2W—Er2—O1077.23 (5)O13—C40—Er260.15 (9)
O13—Er2—O1075.92 (5)C39—C40—Er2176.75 (14)
O16—Er2—O10140.46 (5)C46—C41—C42117.2 (2)
O17—Er2—O10150.48 (5)C46—C41—C47120.8 (2)
O8—Er2—O11115.63 (5)C42—C41—C47122.0 (2)
O14—Er2—O1172.76 (5)C43—C42—C41122.0 (2)
O2W—Er2—O1172.76 (6)C43—C42—H42119.0
O13—Er2—O11102.66 (5)C41—C42—H42119.0
O16—Er2—O11140.23 (5)C42—C43—C44119.6 (2)
O17—Er2—O11143.49 (5)C42—C43—H43120.2
O10—Er2—O1151.35 (4)C44—C43—H43120.2
O8—Er2—N3153.52 (5)O18—C44—C43117.6 (2)
O14—Er2—N376.20 (5)O18—C44—C45122.7 (2)
O2W—Er2—N383.00 (5)C43—C44—C45119.7 (2)
O13—Er2—N3127.36 (5)C46—C45—C44119.9 (2)
O16—Er2—N376.87 (5)C46—C45—H45120.1
O17—Er2—N376.94 (6)C44—C45—H45120.1
O10—Er2—N3127.16 (5)C45—C46—C41121.7 (2)
O11—Er2—N376.10 (5)C45—C46—H46119.2
O8—Er2—C40102.34 (5)C41—C46—H46119.2
O14—Er2—C4027.19 (5)C48—C47—C41111.65 (18)
O2W—Er2—C40158.33 (6)C48—C47—H47A109.3
O13—Er2—C4027.36 (5)C41—C47—H47A109.3
O16—Er2—C40126.18 (6)C48—C47—H47B109.3
O17—Er2—C4074.19 (6)C41—C47—H47B109.3
O10—Er2—C4083.26 (5)H47A—C47—H47B108.0
O11—Er2—C4087.74 (5)O16—C48—O17119.0 (2)
N3—Er2—C40101.76 (5)O16—C48—C47120.3 (2)
O8—Er2—C4891.40 (5)O17—C48—C47120.7 (2)
O14—Er2—C48101.95 (6)O16—C48—Er257.88 (11)
O2W—Er2—C48100.90 (6)O17—C48—Er261.55 (11)
O13—Er2—C4897.68 (6)C47—C48—Er2172.10 (14)
O16—Er2—C4826.26 (6)N1—C49—C50123.4 (2)
O17—Er2—C4826.64 (6)N1—C49—H49118.3
O10—Er2—C48158.14 (5)C50—C49—H49118.3
O11—Er2—C48149.45 (5)C49—C50—C51119.5 (2)
N3—Er2—C4873.45 (6)C49—C50—H50120.3
C40—Er2—C48100.72 (6)C51—C50—H50120.3
O8—Er2—C3290.60 (5)C52—C51—C50117.21 (18)
O14—Er2—C3283.90 (6)C52—C51—C56121.8 (2)
O2W—Er2—C3270.41 (6)C50—C51—C56121.0 (2)
O13—Er2—C3291.82 (5)C53—C52—C51119.7 (2)
O16—Er2—C32145.78 (5)C53—C52—H52120.1
O17—Er2—C32160.99 (5)C51—C52—H52120.1
O10—Er2—C3226.08 (5)N1—C53—C52123.4 (2)
O11—Er2—C3225.57 (5)N1—C53—H53118.3
N3—Er2—C32101.08 (5)C52—C53—H53118.3
C40—Er2—C3287.92 (6)N2—C54—C55124.7 (3)
C48—Er2—C32170.50 (6)N2—C54—H54117.7
C49—N1—C53116.82 (17)C55—C54—H54117.7
C49—N1—Er1123.99 (13)C56—C55—C54119.0 (3)
C53—N1—Er1118.96 (13)C56—C55—H55120.5
C58—N2—C54115.9 (2)C54—C55—H55120.5
C59—N3—C63116.50 (17)C57—C56—C55116.7 (2)
C59—N3—Er2121.24 (13)C57—C56—C51122.2 (2)
C63—N3—Er2122.07 (13)C55—C56—C51121.1 (2)
C64—N4—C68116.3 (2)C56—C57—C58119.6 (3)
C2—C1—C6117.8 (2)C56—C57—H57120.2
C2—C1—C7122.2 (2)C58—C57—H57120.2
C6—C1—C7119.97 (19)N2—C58—C57124.1 (3)
C3—C2—C1121.1 (2)N2—C58—H58118.0
C3—C2—H2119.4C57—C58—H58118.0
C1—C2—H2119.4N3—C59—C60123.2 (2)
C4—C3—C2120.1 (2)N3—C59—H59118.4
C4—C3—H3119.9C60—C59—H59118.4
C2—C3—H3119.9C61—C60—C59120.3 (2)
C3—C4—O3118.6 (2)C61—C60—H60119.9
C3—C4—C5119.7 (2)C59—C60—H60119.9
O3—C4—C5121.7 (2)C60—C61—C62116.39 (18)
C4—C5—C6119.9 (2)C60—C61—C66120.9 (2)
C4—C5—H5120.1C62—C61—C66122.6 (2)
C6—C5—H5120.1C63—C62—C61120.0 (2)
C5—C6—C1121.4 (2)C63—C62—H62120.0
C5—C6—H6119.3C61—C62—H62120.0
C1—C6—H6119.3N3—C63—C62123.4 (2)
C8—C7—C1111.32 (17)N3—C63—H63118.3
C8—C7—H7A109.4C62—C63—H63118.3
C1—C7—H7A109.4N4—C64—C65123.9 (3)
C8—C7—H7B109.4N4—C64—H64118.1
C1—C7—H7B109.4C65—C64—H64118.1
H7A—C7—H7B108.0C64—C65—C66119.5 (3)
O1—C8—O2119.2 (2)C64—C65—H65120.3
O1—C8—C7121.0 (2)C66—C65—H65120.3
O2—C8—C7119.8 (2)C67—C66—C65116.8 (2)
O1—C8—Er162.80 (12)C67—C66—C61121.1 (2)
O2—C8—Er157.01 (11)C65—C66—C61122.0 (2)
C7—C8—Er1169.72 (14)C68—C67—C66119.1 (3)
C10—C9—C14117.3 (2)C68—C67—H67120.5
C10—C9—C15121.9 (2)C66—C67—H67120.5
C14—C9—C15120.8 (2)N4—C68—C67124.3 (3)
C9—C10—C11122.2 (2)N4—C68—H68117.8
C9—C10—H10118.9C67—C68—H68117.8
C11—C10—H10118.9Er1—O1W—H1WA123 (2)
C12—C11—C10119.1 (2)Er1—O1W—H1WB132 (2)
C12—C11—H11120.4H1WA—O1W—H1WB103 (2)
C10—C11—H11120.4C8—O1—Er190.79 (13)
O6—C12—C13117.7 (2)Er2—O2W—H2WA123 (2)
O6—C12—C11122.5 (2)Er2—O2W—H2WB131 (2)
C13—C12—C11119.8 (2)H2WA—O2W—H2WB105 (2)
C12—C13—C14120.2 (2)C8—O2—Er196.74 (13)
C12—C13—H13119.9C4—O3—H3B109.5
C14—C13—H13119.9H3WB—O3W—H3WA105 (2)
C13—C14—C9121.4 (2)C16—O4—Er192.22 (12)
C13—C14—H14119.3C16—O5—Er192.05 (11)
C9—C14—H14119.3C12—O6—H6B109.5
C9—C15—C16115.35 (18)C24—O7—Er197.37 (12)
C9—C15—H15A108.4C24—O8—Er2153.46 (14)
C16—C15—H15A108.4C24—O8—Er190.21 (12)
C9—C15—H15B108.4Er2—O8—Er1114.09 (5)
C16—C15—H15B108.4C20—O9—H9A109.5
H15A—C15—H15B107.5C32—O10—Er1142.26 (13)
O4—C16—O5120.27 (18)C32—O10—Er294.43 (12)
O4—C16—C15119.32 (18)Er1—O10—Er2113.66 (5)
O5—C16—C15120.38 (17)C32—O11—Er293.72 (12)
O4—C16—Er160.59 (10)C28—O12—H12109.5
O5—C16—Er160.31 (10)C40—O13—Er292.48 (11)
C15—C16—Er1170.25 (17)C40—O14—Er293.59 (11)
C18—C17—C22118.0 (2)C36—O15—H15C109.5
C18—C17—C23120.9 (2)C48—O16—Er295.86 (13)
C22—C17—C23121.1 (2)C48—O17—Er291.80 (13)
C17—C18—C19121.4 (2)C44—O18—H18B109.5
C17—C18—H18119.3
O1W—Er1—N1—C4951.42 (17)C40—Er2—C48—O175.39 (13)
O5—Er1—N1—C49144.33 (15)C53—N1—C49—C501.6 (3)
O10—Er1—N1—C498.9 (2)Er1—N1—C49—C50172.94 (16)
O4—Er1—N1—C49149.13 (18)N1—C49—C50—C510.4 (3)
O2—Er1—N1—C4925.09 (16)C49—C50—C51—C522.0 (3)
O7—Er1—N1—C49131.28 (17)C49—C50—C51—C56176.0 (2)
O1—Er1—N1—C4977.00 (17)C50—C51—C52—C531.6 (3)
O8—Er1—N1—C49114.21 (16)C56—C51—C52—C53176.3 (2)
C16—Er1—N1—C49144.62 (17)C49—N1—C53—C521.9 (3)
C8—Er1—N1—C4952.03 (17)Er1—N1—C53—C52172.85 (18)
C24—Er1—N1—C49121.70 (17)C51—C52—C53—N10.4 (4)
O1W—Er1—N1—C53122.96 (17)C58—N2—C54—C552.1 (5)
O5—Er1—N1—C5341.28 (19)N2—C54—C55—C561.1 (5)
O10—Er1—N1—C53165.47 (14)C54—C55—C56—C571.3 (4)
O4—Er1—N1—C5336.48 (16)C54—C55—C56—C51175.8 (2)
O2—Er1—N1—C53160.52 (17)C52—C51—C56—C57154.9 (3)
O7—Er1—N1—C5343.10 (16)C50—C51—C56—C5727.2 (3)
O1—Er1—N1—C53108.61 (16)C52—C51—C56—C5528.1 (3)
O8—Er1—N1—C5360.17 (17)C50—C51—C56—C55149.8 (2)
C16—Er1—N1—C5340.99 (17)C55—C56—C57—C582.7 (4)
C8—Er1—N1—C53133.58 (17)C51—C56—C57—C58174.4 (3)
C24—Er1—N1—C5352.69 (17)C54—N2—C58—C570.5 (5)
O8—Er2—N3—C590.2 (2)C56—C57—C58—N21.9 (5)
O14—Er2—N3—C59164.69 (17)C63—N3—C59—C602.1 (3)
O2W—Er2—N3—C5946.10 (16)Er2—N3—C59—C60172.80 (17)
O13—Er2—N3—C59144.55 (15)N3—C59—C60—C611.6 (4)
O16—Er2—N3—C5930.55 (16)C59—C60—C61—C624.1 (3)
O17—Er2—N3—C5984.85 (16)C59—C60—C61—C66173.2 (2)
O10—Er2—N3—C59114.23 (16)C60—C61—C62—C633.0 (3)
O11—Er2—N3—C59120.00 (16)C66—C61—C62—C63174.3 (2)
C40—Er2—N3—C59155.34 (16)C59—N3—C63—C623.4 (3)
C48—Er2—N3—C5957.51 (16)Er2—N3—C63—C62171.53 (17)
C32—Er2—N3—C59114.49 (16)C61—C62—C63—N30.8 (4)
O8—Er2—N3—C63174.81 (14)C68—N4—C64—C650.7 (4)
O14—Er2—N3—C6320.66 (16)N4—C64—C65—C661.4 (4)
O2W—Er2—N3—C63128.56 (17)C64—C65—C66—C672.1 (4)
O13—Er2—N3—C6340.79 (19)C64—C65—C66—C61174.5 (2)
O16—Er2—N3—C63154.80 (17)C60—C61—C66—C67159.6 (2)
O17—Er2—N3—C63100.50 (17)C62—C61—C66—C6717.6 (3)
O10—Er2—N3—C6360.43 (18)C60—C61—C66—C6516.8 (3)
O11—Er2—N3—C6354.66 (16)C62—C61—C66—C65166.0 (2)
C40—Er2—N3—C6330.00 (17)C65—C66—C67—C680.9 (4)
C48—Er2—N3—C63127.84 (17)C61—C66—C67—C68175.7 (2)
C32—Er2—N3—C6360.16 (17)C64—N4—C68—C672.0 (4)
C6—C1—C2—C31.1 (4)C66—C67—C68—N41.2 (5)
C7—C1—C2—C3179.4 (2)O2—C8—O1—Er18.74 (19)
C1—C2—C3—C40.6 (4)C7—C8—O1—Er1169.05 (16)
C2—C3—C4—O3179.8 (2)O1W—Er1—O1—C88.01 (14)
C2—C3—C4—C51.0 (4)O5—Er1—O1—C8158.70 (13)
O3—C4—C5—C6178.8 (2)O10—Er1—O1—C886.08 (12)
C3—C4—C5—C61.9 (4)O4—Er1—O1—C8144.24 (13)
C4—C5—C6—C11.4 (4)O2—Er1—O1—C85.06 (11)
C2—C1—C6—C50.1 (4)O7—Er1—O1—C8124.10 (13)
C7—C1—C6—C5178.5 (2)N1—Er1—O1—C867.75 (12)
C2—C1—C7—C847.9 (3)O8—Er1—O1—C8129.30 (12)
C6—C1—C7—C8133.8 (2)C16—Er1—O1—C8172.97 (13)
C1—C7—C8—O196.6 (2)C24—Er1—O1—C8175.78 (14)
C1—C7—C8—O281.2 (2)O1—C8—O2—Er19.3 (2)
C1—C7—C8—Er112.1 (10)C7—C8—O2—Er1168.54 (15)
O1W—Er1—C8—O1173.50 (12)O1W—Er1—O2—C8177.35 (12)
O5—Er1—C8—O120.91 (13)O5—Er1—O2—C835.60 (13)
O10—Er1—C8—O194.08 (12)O10—Er1—O2—C8101.59 (12)
O4—Er1—C8—O133.81 (12)O4—Er1—O2—C827.99 (13)
O2—Er1—C8—O1170.90 (19)O7—Er1—O2—C8131.46 (12)
O7—Er1—C8—O1101.76 (16)O1—Er1—O2—C85.09 (11)
N1—Er1—C8—O1108.66 (12)N1—Er1—O2—C892.81 (12)
O8—Er1—C8—O198.58 (16)O8—Er1—O2—C8141.80 (11)
C16—Er1—C8—O16.59 (13)C16—Er1—O2—C82.94 (14)
O1W—Er1—C8—O22.60 (12)C24—Er1—O2—C8175.42 (11)
O5—Er1—C8—O2149.99 (11)O5—C16—O4—Er19.2 (2)
O10—Er1—C8—O276.82 (12)C15—C16—O4—Er1168.8 (2)
O4—Er1—C8—O2155.30 (12)O1W—Er1—O4—C16147.08 (13)
O7—Er1—C8—O287.34 (17)O5—Er1—O4—C165.18 (12)
O1—Er1—C8—O2170.90 (19)O10—Er1—O4—C162.44 (16)
N1—Er1—C8—O280.44 (12)O2—Er1—O4—C16106.51 (14)
O8—Er1—C8—O272.31 (17)O7—Er1—O4—C16111.83 (14)
C16—Er1—C8—O2177.49 (12)O1—Er1—O4—C1679.40 (14)
O1W—Er1—C8—C772.5 (9)N1—Er1—O4—C16170.35 (14)
O5—Er1—C8—C7134.9 (9)O8—Er1—O4—C1666.62 (14)
O10—Er1—C8—C7151.9 (9)C8—Er1—O4—C1694.50 (14)
O4—Er1—C8—C780.2 (9)C24—Er1—O4—C1690.57 (14)
O2—Er1—C8—C775.1 (9)O4—C16—O5—Er19.2 (2)
O7—Er1—C8—C712.3 (10)C15—C16—O5—Er1168.8 (2)
O1—Er1—C8—C7114.0 (9)O1W—Er1—O5—C16151.00 (13)
N1—Er1—C8—C75.4 (9)O10—Er1—O5—C16168.64 (14)
O8—Er1—C8—C7147.4 (8)O4—Er1—O5—C165.10 (12)
C16—Er1—C8—C7107.4 (9)O2—Er1—O5—C1697.44 (13)
C14—C9—C10—C110.8 (4)O7—Er1—O5—C1674.54 (13)
C15—C9—C10—C11179.1 (2)O1—Er1—O5—C1672.83 (13)
C9—C10—C11—C120.2 (4)N1—Er1—O5—C160.62 (16)
C10—C11—C12—O6178.7 (2)O8—Er1—O5—C16123.19 (13)
C10—C11—C12—C130.9 (4)C8—Er1—O5—C1682.28 (13)
O6—C12—C13—C14178.9 (2)C24—Er1—O5—C1698.90 (13)
C11—C12—C13—C140.7 (4)O8—C24—O7—Er18.1 (2)
C12—C13—C14—C90.3 (4)C23—C24—O7—Er1171.12 (19)
C10—C9—C14—C131.0 (4)O1W—Er1—O7—C2474.24 (13)
C15—C9—C14—C13178.9 (2)O5—Er1—O7—C2471.67 (13)
C10—C9—C15—C1697.4 (3)O10—Er1—O7—C242.58 (15)
C14—C9—C15—C1682.8 (3)O4—Er1—O7—C24123.36 (14)
C9—C15—C16—O4172.5 (2)O2—Er1—O7—C24119.31 (13)
C9—C15—C16—O55.5 (4)O1—Er1—O7—C24143.00 (13)
O1W—Er1—C16—O492.0 (2)N1—Er1—O7—C24157.75 (14)
O5—Er1—C16—O4170.9 (2)O8—Er1—O7—C244.45 (12)
O10—Er1—C16—O4178.04 (13)C16—Er1—O7—C2498.25 (14)
O2—Er1—C16—O488.97 (14)C8—Er1—O7—C24164.72 (14)
O7—Er1—C16—O464.68 (14)O7—C24—O8—Er2164.66 (19)
O1—Er1—C16—O490.80 (14)C23—C24—O8—Er214.6 (4)
N1—Er1—C16—O49.61 (14)Er1—C24—O8—Er2157.0 (3)
O8—Er1—C16—O4116.65 (13)O7—C24—O8—Er17.6 (2)
C8—Er1—C16—O487.67 (14)C23—C24—O8—Er1171.6 (2)
C24—Er1—C16—O490.13 (14)O14—Er2—O8—C2482.9 (3)
O1W—Er1—C16—O578.9 (2)O2W—Er2—O8—C24124.6 (3)
O10—Er1—C16—O511.08 (13)O13—Er2—O8—C2473.8 (3)
O4—Er1—C16—O5170.9 (2)O16—Er2—O8—C2447.6 (3)
O2—Er1—C16—O5100.15 (13)O17—Er2—O8—C241.8 (3)
O7—Er1—C16—O5106.19 (13)O10—Er2—O8—C24154.5 (3)
O1—Er1—C16—O598.32 (13)O11—Er2—O8—C24170.9 (3)
N1—Er1—C16—O5179.52 (12)N3—Er2—O8—C2477.6 (3)
O8—Er1—C16—O554.22 (13)C40—Er2—O8—C2477.5 (3)
C8—Er1—C16—O5101.46 (13)C48—Er2—O8—C2423.8 (3)
C24—Er1—C16—O580.74 (13)C32—Er2—O8—C24165.5 (3)
C22—C17—C18—C190.7 (3)O14—Er2—O8—Er171.85 (8)
C23—C17—C18—C19179.3 (2)O2W—Er2—O8—Er180.65 (6)
C17—C18—C19—C200.1 (4)O13—Er2—O8—Er180.95 (6)
C18—C19—C20—O9180.0 (2)O16—Er2—O8—Er1157.65 (6)
C18—C19—C20—C211.0 (3)O17—Er2—O8—Er1152.95 (6)
O9—C20—C21—C22180.0 (2)O10—Er2—O8—Er10.20 (4)
C19—C20—C21—C221.0 (3)O11—Er2—O8—Er116.22 (7)
C20—C21—C22—C170.1 (4)N3—Er2—O8—Er1127.64 (10)
C18—C17—C22—C210.7 (3)C40—Er2—O8—Er177.23 (6)
C23—C17—C22—C21179.3 (2)C48—Er2—O8—Er1178.52 (6)
C18—C17—C23—C2478.7 (3)C32—Er2—O8—Er110.77 (6)
C22—C17—C23—C2499.8 (3)O1W—Er1—O8—C2482.86 (12)
C17—C23—C24—O746.4 (3)O5—Er1—O8—C24113.04 (12)
C17—C23—C24—O8132.8 (2)O10—Er1—O8—C24168.79 (13)
O1W—Er1—C24—O798.98 (14)O4—Er1—O8—C2465.39 (12)
O5—Er1—C24—O7108.86 (13)O2—Er1—O8—C24123.93 (12)
O10—Er1—C24—O7177.70 (13)O7—Er1—O8—C244.33 (11)
O4—Er1—C24—O754.38 (13)O1—Er1—O8—C24142.38 (12)
O2—Er1—C24—O797.03 (16)N1—Er1—O8—C2416.75 (13)
O1—Er1—C24—O784.2 (2)C16—Er1—O8—C2490.19 (12)
N1—Er1—C24—O721.77 (14)C8—Er1—O8—C24163.83 (14)
O8—Er1—C24—O7172.1 (2)O1W—Er1—O8—Er286.14 (6)
C16—Er1—C24—O781.57 (14)O5—Er1—O8—Er277.96 (6)
O1W—Er1—C24—O888.92 (11)O10—Er1—O8—Er20.21 (5)
O5—Er1—C24—O863.25 (11)O4—Er1—O8—Er2125.61 (6)
O10—Er1—C24—O810.19 (11)O2—Er1—O8—Er245.07 (9)
O4—Er1—C24—O8117.73 (11)O7—Er1—O8—Er2173.33 (9)
O2—Er1—C24—O890.86 (14)O1—Er1—O8—Er248.62 (11)
O7—Er1—C24—O8172.1 (2)N1—Er1—O8—Er2152.25 (6)
O1—Er1—C24—O887.9 (2)C16—Er1—O8—Er2100.81 (6)
N1—Er1—C24—O8166.12 (11)C8—Er1—O8—Er25.17 (15)
C16—Er1—C24—O890.54 (11)C24—Er1—O8—Er2169.00 (14)
C30—C25—C26—C270.7 (3)O11—C32—O10—Er1151.24 (15)
C31—C25—C26—C27177.9 (2)C31—C32—O10—Er128.7 (3)
C25—C26—C27—C280.4 (4)Er2—C32—O10—Er1139.3 (2)
C26—C27—C28—O12179.0 (2)O11—C32—O10—Er211.97 (19)
C26—C27—C28—C291.0 (3)C31—C32—O10—Er2167.97 (17)
C27—C28—C29—C300.4 (3)O1W—Er1—O10—C32148.3 (2)
O12—C28—C29—C30179.6 (2)O5—Er1—O10—C3253.5 (2)
C26—C25—C30—C291.3 (3)O4—Er1—O10—C3247.0 (2)
C31—C25—C30—C29177.3 (2)O2—Er1—O10—C3272.9 (2)
C28—C29—C30—C250.7 (4)O7—Er1—O10—C32141.0 (2)
C30—C25—C31—C3275.3 (3)O1—Er1—O10—C3220.8 (2)
C26—C25—C31—C32103.3 (3)N1—Er1—O10—C32105.7 (2)
C25—C31—C32—O1112.2 (3)O8—Er1—O10—C32134.9 (2)
C25—C31—C32—O10167.75 (19)C16—Er1—O10—C3248.1 (2)
C25—C31—C32—Er293.6 (7)C8—Er1—O10—C3247.2 (2)
O8—Er2—C32—O11168.55 (12)C24—Er1—O10—C32139.9 (2)
O14—Er2—C32—O1162.15 (12)O1W—Er1—O10—Er276.92 (6)
O2W—Er2—C32—O1190.84 (12)O5—Er1—O10—Er281.30 (6)
O13—Er2—C32—O11116.21 (12)O4—Er1—O10—Er287.77 (8)
O16—Er2—C32—O1195.36 (14)O2—Er1—O10—Er2152.40 (6)
O17—Er2—C32—O1169.6 (2)O7—Er1—O10—Er26.29 (8)
O10—Er2—C32—O11168.01 (19)O1—Er1—O10—Er2155.58 (6)
N3—Er2—C32—O1112.46 (13)N1—Er1—O10—Er2119.59 (11)
C40—Er2—C32—O1189.12 (12)O8—Er1—O10—Er20.19 (4)
O8—Er2—C32—O1023.43 (11)C16—Er1—O10—Er286.64 (7)
O14—Er2—C32—O10105.86 (11)C8—Er1—O10—Er2178.08 (6)
O2W—Er2—C32—O10101.15 (11)C24—Er1—O10—Er25.17 (6)
O13—Er2—C32—O1051.81 (11)O8—Er2—O10—C32154.36 (12)
O16—Er2—C32—O1096.63 (13)O14—Er2—O10—C3273.09 (11)
O17—Er2—C32—O1098.43 (18)O2W—Er2—O10—C3271.40 (11)
O11—Er2—C32—O10168.01 (19)O13—Er2—O10—C32125.92 (12)
N3—Er2—C32—O10179.52 (11)O16—Er2—O10—C32118.65 (12)
C40—Er2—C32—O1078.89 (11)O17—Er2—O10—C32139.16 (13)
O8—Er2—C32—C3156.6 (7)O11—Er2—O10—C326.59 (11)
O14—Er2—C32—C31174.1 (7)N3—Er2—O10—C320.59 (13)
O2W—Er2—C32—C3121.1 (7)C40—Er2—O10—C3299.09 (11)
O13—Er2—C32—C31131.8 (7)C48—Er2—O10—C32158.87 (15)
O16—Er2—C32—C3116.6 (7)O8—Er2—O10—Er10.21 (5)
O17—Er2—C32—C31178.5 (6)O14—Er2—O10—Er1132.76 (6)
O10—Er2—C32—C3180.0 (7)O2W—Er2—O10—Er182.75 (6)
O11—Er2—C32—C31112.0 (7)O13—Er2—O10—Er179.93 (6)
N3—Er2—C32—C3199.5 (7)O16—Er2—O10—Er135.50 (10)
C40—Er2—C32—C31158.9 (7)O17—Er2—O10—Er166.68 (12)
C38—C33—C34—C350.5 (3)O11—Er2—O10—Er1160.75 (8)
C39—C33—C34—C35178.9 (2)N3—Er2—O10—Er1153.57 (6)
C33—C34—C35—C360.5 (3)C40—Er2—O10—Er1106.75 (6)
C34—C35—C36—O15179.8 (2)C48—Er2—O10—Er14.71 (17)
C34—C35—C36—C370.4 (3)C32—Er2—O10—Er1154.16 (14)
O15—C36—C37—C38180.0 (2)O10—C32—O11—Er211.82 (19)
C35—C36—C37—C380.2 (3)C31—C32—O11—Er2168.11 (19)
C34—C33—C38—C370.3 (3)O8—Er2—O11—C3212.71 (13)
C39—C33—C38—C37179.07 (19)O14—Er2—O11—C32113.00 (12)
C36—C37—C38—C330.1 (3)O2W—Er2—O11—C3280.53 (12)
C38—C33—C39—C40114.8 (2)O13—Er2—O11—C3266.79 (12)
C34—C33—C39—C4065.9 (3)O16—Er2—O11—C32118.93 (12)
C33—C39—C40—O14172.71 (19)O17—Er2—O11—C32149.13 (11)
C33—C39—C40—O138.9 (3)O10—Er2—O11—C326.71 (11)
O8—Er2—C40—O14170.85 (12)N3—Er2—O11—C32167.40 (13)
O2W—Er2—C40—O1480.58 (19)C40—Er2—O11—C3289.90 (12)
O13—Er2—C40—O14178.7 (2)C48—Er2—O11—C32162.69 (13)
O16—Er2—C40—O14102.43 (13)O14—C40—O13—Er21.3 (2)
O17—Er2—C40—O1492.81 (13)C39—C40—O13—Er2177.12 (18)
O10—Er2—C40—O14106.44 (13)O8—Er2—O13—C40172.07 (13)
O11—Er2—C40—O1455.10 (13)O14—Er2—O13—C400.73 (11)
N3—Er2—C40—O1420.19 (13)O2W—Er2—O13—C40136.17 (13)
C48—Er2—C40—O1495.32 (13)O16—Er2—O13—C40117.35 (12)
C32—Er2—C40—O1480.69 (13)O17—Er2—O13—C4083.91 (12)
O8—Er2—C40—O137.85 (13)O10—Er2—O13—C40102.79 (12)
O14—Er2—C40—O13178.7 (2)O11—Er2—O13—C4058.54 (12)
O2W—Er2—C40—O1398.12 (18)N3—Er2—O13—C4023.50 (15)
O16—Er2—C40—O1378.87 (13)C48—Er2—O13—C4098.51 (13)
O17—Er2—C40—O1388.49 (13)C32—Er2—O13—C4081.93 (12)
O10—Er2—C40—O1372.26 (12)O13—C40—O14—Er21.3 (2)
O11—Er2—C40—O13123.60 (12)C39—C40—O14—Er2177.16 (17)
N3—Er2—C40—O13161.11 (12)O8—Er2—O14—C4011.55 (15)
C48—Er2—C40—O1385.98 (12)O2W—Er2—O14—C40142.71 (12)
C32—Er2—C40—O1398.01 (12)O13—Er2—O14—C400.73 (12)
C46—C41—C42—C430.7 (3)O16—Er2—O14—C4098.32 (13)
C47—C41—C42—C43177.5 (2)O17—Er2—O14—C4080.18 (13)
C41—C42—C43—C441.0 (4)O10—Er2—O14—C4072.32 (13)
C42—C43—C44—O18178.9 (2)O11—Er2—O14—C40120.90 (13)
C42—C43—C44—C451.9 (4)N3—Er2—O14—C40159.64 (14)
O18—C44—C45—C46179.6 (2)C48—Er2—O14—C4090.23 (13)
C43—C44—C45—C461.2 (4)C32—Er2—O14—C4097.35 (13)
C42—C41—C46—C451.4 (3)O17—C48—O16—Er27.7 (2)
C47—C41—C46—C45176.8 (2)C47—C48—O16—Er2171.02 (16)
C44—C45—C46—C410.5 (4)O8—Er2—O16—C48114.09 (12)
C46—C41—C47—C48107.5 (3)O14—Er2—O16—C4818.12 (14)
C42—C41—C47—C4870.6 (3)O2W—Er2—O16—C48165.19 (12)
C41—C47—C48—O1658.9 (3)O13—Er2—O16—C4846.34 (13)
C41—C47—C48—O17119.8 (2)O17—Er2—O16—C484.30 (11)
O8—Er2—C48—O1664.11 (12)O10—Er2—O16—C48147.09 (11)
O14—Er2—C48—O16165.33 (11)O11—Er2—O16—C48127.40 (12)
O2W—Er2—C48—O1614.59 (12)N3—Er2—O16—C4879.14 (12)
O13—Er2—C48—O16139.39 (11)C40—Er2—O16—C4815.95 (14)
O17—Er2—C48—O16172.3 (2)C32—Er2—O16—C48169.60 (11)
O10—Er2—C48—O1668.25 (19)O16—C48—O17—Er27.41 (19)
O11—Er2—C48—O1689.06 (16)C47—C48—O17—Er2171.30 (17)
N3—Er2—C48—O1693.83 (12)O8—Er2—O17—C4874.20 (12)
C40—Er2—C48—O16166.95 (11)O14—Er2—O17—C48157.61 (13)
O8—Er2—C48—O17108.23 (12)O2W—Er2—O17—C488.57 (15)
O14—Er2—C48—O1722.32 (13)O13—Er2—O17—C48146.13 (13)
O2W—Er2—C48—O17173.07 (12)O16—Er2—O17—C484.25 (11)
O13—Er2—C48—O1732.95 (13)O10—Er2—O17—C48132.86 (12)
O16—Er2—C48—O17172.3 (2)O11—Er2—O17—C48122.34 (13)
O10—Er2—C48—O17104.09 (18)N3—Er2—O17—C4879.06 (12)
O11—Er2—C48—O1798.60 (15)C40—Er2—O17—C48174.49 (13)
N3—Er2—C48—O1793.83 (13)C32—Er2—O17—C48165.18 (15)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3B···O12i0.821.932.742 (3)169
O6—H6B···O3Wii0.821.862.650 (3)160
O9—H9A···O17iii0.821.862.674 (2)173
O12—H12···O11iv0.821.942.751 (2)168
O15—H15C···O6v0.821.902.716 (3)174
O18—H18B···O9ii0.821.952.768 (3)174
O2W—H2WA···O50.83 (4)1.97 (2)2.732 (2)151 (3)
O2W—H2WB···N2ii0.81 (2)2.06 (2)2.839 (2)162 (4)
O3W—H3WB···O30.82 (4)1.99 (4)2.793 (3)167 (4)
O1W—H1WA···O130.83 (4)1.96 (2)2.7333 (19)156 (3)
O1W—H1WB···N4i0.83 (2)1.96 (2)2.781 (2)171 (3)
O3W—H3WA···O1vi0.84 (4)1.94 (2)2.778 (3)176 (4)
Symmetry codes: (i) x, y+1, z; (ii) x, y1, z; (iii) x, y+1, z; (iv) x, y, z+1; (v) x1, y+1, z; (vi) x+1, y+1, z+1.

Experimental details

Crystal data
Chemical formula[Er2(C8H7O3)6(C10H8N2)2(H2O)2]·H2O
Mr1607.76
Crystal system, space groupTriclinic, P1
Temperature (K)296
a, b, c (Å)11.7043 (2), 16.1714 (3), 18.4117 (3)
α, β, γ (°)83.350 (1), 72.339 (1), 71.359 (1)
V3)3145.74 (10)
Z2
Radiation typeMo Kα
µ (mm1)2.73
Crystal size (mm)0.19 × 0.15 × 0.10
Data collection
DiffractometerBruker APEXII
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.620, 0.761
No. of measured, independent and
observed [I > 2σ(I)] reflections
47710, 14291, 12810
Rint0.020
(sin θ/λ)max1)0.653
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.018, 0.044, 1.03
No. of reflections14291
No. of parameters875
No. of restraints9
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.41, 0.80

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

Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3B···O12i0.821.932.742 (3)169.0
O6—H6B···O3Wii0.821.862.650 (3)160.4
O9—H9A···O17iii0.821.862.674 (2)173.3
O12—H12···O11iv0.821.942.751 (2)168.0
O15—H15C···O6v0.821.902.716 (3)174.0
O18—H18B···O9ii0.821.952.768 (3)173.8
O2W—H2WA···O50.83 (4)1.97 (2)2.732 (2)151 (3)
O2W—H2WB···N2ii0.812 (17)2.06 (2)2.839 (2)162 (4)
O3W—H3WB···O30.82 (4)1.99 (4)2.793 (3)167 (4)
O1W—H1WA···O130.83 (4)1.96 (2)2.7333 (19)156 (3)
O1W—H1WB···N4i0.830 (17)1.957 (17)2.781 (2)171 (3)
O3W—H3WA···O1vi0.84 (4)1.939 (18)2.778 (3)176 (4)
Symmetry codes: (i) x, y+1, z; (ii) x, y1, z; (iii) x, y+1, z; (iv) x, y, z+1; (v) x1, y+1, z; (vi) x+1, y+1, z+1.
 

References

First citationBruker (2006). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.  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

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