Literature DB >> 21522246

Poly[diaqua-tris-(μ(4)-1,3-phenyl-ene-diacetato)-dicerium(III)].

Zhu-Qing Gao, Hong-Jin Li, Jin-Zhong Gu.   

Abstract

In the title coordination polymer, [Ce(2)(C(10)H(8)O(4))(3)(H(2)O)(2)](n), each Ce(III) atom is nine-coordinated by eight O atoms from six different 1,3-phenyl-enediacetate (pda) bivalent anions and one O atom from a coordinated water mol-ecule, forming a distorted tricapped trigonal-prismatic coordination geometry. Eight Ce(III) ions and twelve pda ligands form a large [Ce(8)(pda)(12)] ring, and four Ce(III) ions and six pda ligands form a small [Ce(4)(pda)(6)] ring. The rings are further connected by the coordination inter-actions of pda ligands and Ce(III), generating a three-dimensional supra-molecular framework.

Entities:  

Year:  2011        PMID： 21522246      PMCID： PMC3052048          DOI： 10.1107/S1600536811003801

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN： 1600-5368


Related literature

For the structures and properties of lanthanide coordination compounds, see: Chen et al. (2008 ▶); Lv et al. (2010 ▶). For bond lengths and angles in other complexes with nine-coordinate CeIII, see: Chen et al. (2008 ▶); Ramya et al. (2010 ▶).

Experimental

Crystal data

[Ce2(C10H8O4)3(H2O)2] M = 892.76 Triclinic, a = 10.5552 (2) Å b = 12.0275 (2) Å c = 12.4612 (2) Å α = 105.686 (1)° β = 96.748 (1)° γ = 92.949 (1)° V = 1506.77 (5) Å3 Z = 2 Mo Kα radiation μ = 3.06 mm−1 T = 296 K 0.25 × 0.23 × 0.20 mm

Data collection

Bruker SMART CCD area-detector diffractometer Absorption correction: multi-scan (SADABS; Bruker, 1997 ▶) T min = 0.516, T max = 0.580 8224 measured reflections 5545 independent reflections 4673 reflections with I > 2σ(I) R int = 0.018

Refinement

R[F 2 > 2σ(F 2)] = 0.025 wR(F 2) = 0.054 S = 1.01 5545 reflections 431 parameters 6 restraints H atoms treated by a mixture of independent and constrained refinement Δρmax = 0.53 e Å−3 Δρmin = −0.38 e Å−3 Data collection: SMART (Bruker, 1997 ▶); cell refinement: SAINT (Bruker, 1997 ▶); data reduction: SAINT; 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: SHELXTL. Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536811003801/pv2385sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536811003801/pv2385Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Ce2(C10H8O4)3(H2O)2]Z = 2
Mr = 892.76F(000) = 872
Triclinic, P1Dx = 1.968 Mg m−3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.5552 (2) ÅCell parameters from 3826 reflections
b = 12.0275 (2) Åθ = 2.8–28.1°
c = 12.4612 (2) ŵ = 3.06 mm−1
α = 105.686 (1)°T = 296 K
β = 96.748 (1)°Block, colorless
γ = 92.949 (1)°0.25 × 0.23 × 0.20 mm
V = 1506.77 (5) Å3
Bruker SMART CCD area-detector diffractometer5545 independent reflections
Radiation source: fine-focus sealed tube4673 reflections with I > 2σ(I)
graphiteRint = 0.018
φ and ω scansθmax = 25.5°, θmin = 1.8°
Absorption correction: multi-scan (SADABS; Bruker, 1997)h = −12→10
Tmin = 0.516, Tmax = 0.580k = −12→14
8224 measured reflectionsl = −15→14
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) = 0.054H atoms treated by a mixture of independent and constrained refinement
S = 1.01w = 1/[σ2(Fo2) + (0.0178P)2 + 1.4251P] where P = (Fo2 + 2Fc2)/3
5545 reflections(Δ/σ)max = 0.001
431 parametersΔρmax = 0.53 e Å−3
6 restraintsΔρmin = −0.38 e Å−3
Experimental. Anal. Calcd for C30H28Ce2O14: C, 40.36; H, 3.16. Found: C, 40.68; H, 3.45.
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.
xyzUiso*/Ueq
Ce10.969885 (19)0.972983 (17)0.817505 (16)0.01890 (6)
Ce20.693423 (19)0.963262 (18)0.545875 (17)0.02092 (6)
C10.8215 (4)0.1335 (3)0.3896 (3)0.0252 (9)
C20.7819 (4)0.2362 (3)0.3509 (3)0.0304 (9)
H2A0.71530.20930.28690.036*
H2B0.85470.26880.32530.036*
C30.7333 (4)0.3315 (3)0.4388 (3)0.0252 (9)
C40.6200 (4)0.3156 (3)0.4807 (4)0.0323 (10)
H40.57040.24520.45330.039*
C50.5802 (4)0.4039 (4)0.5630 (4)0.0382 (11)
H50.50450.39250.59150.046*
C60.6527 (4)0.5085 (4)0.6023 (4)0.0420 (11)
H60.62570.56730.65800.050*
C70.7643 (4)0.5279 (3)0.5609 (4)0.0343 (10)
C80.8041 (4)0.4383 (3)0.4799 (4)0.0308 (9)
H80.88030.45000.45230.037*
C90.8450 (4)0.6422 (4)0.6046 (5)0.0529 (14)
H9A0.87110.65500.68460.063*
H9B0.92220.63520.56890.063*
C100.7854 (4)0.7485 (3)0.5882 (3)0.0276 (9)
C110.6407 (4)0.9107 (4)0.8043 (3)0.0297 (9)
C120.5345 (4)0.8419 (4)0.8368 (4)0.0418 (11)
H12A0.46690.89250.85570.050*
H12B0.49940.77980.77060.050*
C130.5660 (4)0.7886 (4)0.9325 (3)0.0326 (10)
C140.6567 (5)0.7105 (4)0.9286 (4)0.0480 (13)
H140.70210.69100.86750.058*
C150.6803 (6)0.6612 (5)1.0154 (5)0.0671 (17)
H150.74290.60931.01310.081*
C160.6130 (5)0.6871 (5)1.1058 (4)0.0553 (14)
H160.62910.65091.16250.066*
C170.5223 (4)0.7657 (4)1.1136 (3)0.0310 (9)
C180.4988 (4)0.8160 (4)1.0256 (3)0.0313 (9)
H180.43710.86881.02860.038*
C190.4520 (4)0.7942 (4)1.2146 (3)0.0329 (10)
H19A0.41760.72231.22550.040*
H19B0.38020.83721.19910.040*
C200.5324 (4)0.8637 (4)1.3227 (3)0.0295 (9)
C210.9293 (4)1.1831 (3)0.7398 (3)0.0243 (8)
C220.8979 (4)1.2973 (3)0.7189 (4)0.0355 (10)
H22A0.82431.32280.75570.043*
H22B0.87351.28460.63870.043*
C231.0052 (4)1.3934 (3)0.7592 (3)0.0282 (9)
C241.1166 (4)1.3857 (4)0.7107 (4)0.0380 (11)
H241.12581.32100.65210.046*
C251.2141 (5)1.4732 (4)0.7485 (4)0.0431 (12)
H251.28871.46730.71510.052*
C261.2020 (4)1.5698 (4)0.8358 (4)0.0380 (11)
H261.26921.62770.86150.046*
C271.0919 (4)1.5808 (3)0.8847 (3)0.0284 (9)
C280.9938 (4)1.4923 (3)0.8464 (3)0.0307 (9)
H280.91891.49900.87930.037*
C291.0769 (5)1.6894 (3)0.9753 (3)0.0395 (11)
H29A1.15721.71251.02530.047*
H29B1.01241.67231.01930.047*
C301.0393 (4)1.7894 (3)0.9306 (3)0.0260 (9)
H1W1.231 (4)1.050 (4)0.9665 (10)0.056 (16)*
H2W1.245 (5)1.061 (5)0.856 (3)0.12 (3)*
H3W0.905 (4)0.933 (4)0.408 (3)0.059 (16)*
H4W0.965 (3)0.898 (5)0.502 (4)0.11 (3)*
O10.9012 (3)0.0713 (2)0.3390 (2)0.0325 (7)
O20.7753 (3)0.1133 (2)0.4708 (3)0.0439 (8)
O30.8387 (2)0.8457 (2)0.6504 (2)0.0283 (6)
O40.6920 (3)0.7436 (2)0.5162 (2)0.0348 (7)
O50.6106 (3)0.9377 (2)0.7151 (2)0.0345 (7)
O60.7483 (3)0.9369 (3)0.8664 (2)0.0370 (7)
O70.6493 (3)0.8820 (3)1.3289 (2)0.0519 (9)
O80.4748 (2)0.8997 (2)1.4094 (2)0.0289 (6)
O91.0327 (3)1.1711 (2)0.7907 (2)0.0337 (7)
O100.8427 (3)1.0968 (2)0.7048 (2)0.0312 (6)
O111.0126 (3)1.7751 (2)0.8285 (2)0.0411 (8)
O121.0372 (3)1.8880 (2)0.9995 (2)0.0336 (7)
O131.2073 (3)1.0241 (3)0.8950 (3)0.0448 (8)
O140.8946 (3)0.8976 (3)0.4580 (3)0.0353 (7)
U11U22U33U12U13U23
Ce10.02518 (12)0.01494 (11)0.01602 (11)0.00166 (9)0.00181 (9)0.00381 (8)
Ce20.02308 (12)0.02296 (13)0.01748 (11)0.00208 (9)0.00230 (9)0.00709 (9)
C10.027 (2)0.023 (2)0.024 (2)−0.0039 (17)0.0053 (17)0.0038 (16)
C20.038 (2)0.031 (2)0.025 (2)0.0049 (19)0.0041 (18)0.0119 (18)
C30.031 (2)0.020 (2)0.025 (2)0.0041 (17)−0.0026 (17)0.0075 (16)
C40.033 (2)0.022 (2)0.042 (3)0.0004 (18)0.0025 (19)0.0112 (19)
C50.036 (2)0.036 (3)0.046 (3)0.007 (2)0.014 (2)0.014 (2)
C60.050 (3)0.031 (3)0.041 (3)0.015 (2)0.005 (2)0.002 (2)
C70.034 (2)0.021 (2)0.043 (3)0.0067 (18)−0.010 (2)0.0059 (19)
C80.026 (2)0.023 (2)0.046 (3)0.0031 (17)0.0003 (19)0.0162 (19)
C90.044 (3)0.022 (2)0.079 (4)0.003 (2)−0.021 (3)0.003 (2)
C100.028 (2)0.022 (2)0.030 (2)0.0006 (17)0.0058 (18)0.0021 (17)
C110.030 (2)0.034 (2)0.029 (2)0.0025 (18)0.0098 (18)0.0119 (19)
C120.035 (2)0.058 (3)0.032 (2)−0.012 (2)−0.001 (2)0.017 (2)
C130.032 (2)0.039 (3)0.025 (2)−0.007 (2)−0.0004 (18)0.0096 (19)
C140.061 (3)0.055 (3)0.032 (3)0.018 (3)0.021 (2)0.009 (2)
C150.092 (4)0.070 (4)0.061 (4)0.050 (3)0.043 (3)0.032 (3)
C160.081 (4)0.062 (4)0.037 (3)0.031 (3)0.023 (3)0.027 (3)
C170.037 (2)0.035 (2)0.021 (2)0.0040 (19)0.0017 (18)0.0074 (18)
C180.030 (2)0.032 (2)0.031 (2)−0.0026 (18)0.0007 (18)0.0094 (18)
C190.031 (2)0.041 (3)0.027 (2)−0.0002 (19)0.0084 (18)0.0084 (19)
C200.032 (2)0.036 (2)0.021 (2)0.0065 (19)0.0037 (17)0.0073 (18)
C210.035 (2)0.017 (2)0.020 (2)0.0015 (17)0.0055 (17)0.0031 (16)
C220.048 (3)0.018 (2)0.036 (3)0.0030 (19)−0.006 (2)0.0066 (18)
C230.040 (2)0.019 (2)0.027 (2)0.0046 (18)0.0004 (18)0.0106 (17)
C240.063 (3)0.021 (2)0.032 (2)0.008 (2)0.016 (2)0.0064 (18)
C250.049 (3)0.034 (3)0.057 (3)0.009 (2)0.022 (2)0.023 (2)
C260.043 (3)0.024 (2)0.049 (3)−0.0022 (19)−0.001 (2)0.017 (2)
C270.049 (3)0.015 (2)0.021 (2)0.0047 (18)−0.0012 (18)0.0079 (16)
C280.046 (3)0.023 (2)0.027 (2)0.0088 (19)0.0104 (19)0.0114 (17)
C290.068 (3)0.025 (2)0.025 (2)0.008 (2)0.001 (2)0.0085 (18)
C300.033 (2)0.018 (2)0.026 (2)0.0004 (17)0.0030 (17)0.0054 (17)
O10.0348 (16)0.0353 (17)0.0328 (16)0.0105 (13)0.0152 (13)0.0126 (13)
O20.069 (2)0.0309 (17)0.0450 (19)0.0187 (15)0.0341 (17)0.0200 (14)
O30.0362 (16)0.0195 (14)0.0251 (15)−0.0021 (12)−0.0011 (12)0.0024 (12)
O40.0334 (16)0.0261 (16)0.0386 (17)−0.0045 (13)−0.0105 (14)0.0061 (13)
O50.0346 (16)0.0446 (18)0.0312 (16)0.0050 (14)0.0096 (13)0.0195 (14)
O60.0315 (16)0.0486 (19)0.0291 (16)−0.0073 (14)0.0031 (13)0.0106 (14)
O70.0293 (18)0.090 (3)0.0269 (17)−0.0011 (17)0.0046 (13)0.0015 (17)
O80.0347 (16)0.0355 (16)0.0174 (14)0.0093 (13)0.0063 (12)0.0065 (12)
O90.0329 (16)0.0245 (15)0.0441 (18)−0.0023 (13)−0.0017 (14)0.0139 (13)
O100.0388 (16)0.0208 (15)0.0312 (16)−0.0048 (12)−0.0050 (13)0.0077 (12)
O110.077 (2)0.0238 (16)0.0200 (16)0.0086 (15)−0.0031 (15)0.0050 (12)
O120.0596 (19)0.0134 (14)0.0252 (15)0.0051 (13)0.0078 (14)−0.0002 (12)
O130.0350 (18)0.056 (2)0.038 (2)−0.0053 (16)−0.0049 (16)0.0100 (18)
O140.0346 (17)0.0395 (19)0.0366 (18)0.0087 (14)0.0080 (15)0.0165 (15)
Ce1—O32.445 (2)C14—C151.371 (7)
Ce1—O12i2.448 (2)C14—H140.9300
Ce1—O1ii2.465 (3)C15—C161.376 (6)
Ce1—O11iii2.482 (3)C15—H150.9300
Ce1—O62.531 (3)C16—C171.372 (6)
Ce1—O132.558 (3)C16—H160.9300
Ce1—O92.559 (3)C17—C181.393 (5)
Ce1—O102.624 (3)C17—C191.505 (5)
Ce1—O12iii2.764 (3)C18—H180.9300
Ce1—C30iii3.001 (4)C19—C201.511 (5)
Ce2—O2iv2.412 (3)C19—H19A0.9700
Ce2—O52.462 (3)C19—H19B0.9700
Ce2—O8v2.494 (3)C20—O71.232 (5)
Ce2—O102.504 (3)C20—O81.285 (4)
Ce2—O42.565 (3)C20—Ce2vii2.989 (4)
Ce2—O142.566 (3)C21—O91.231 (4)
Ce2—O7vi2.590 (3)C21—O101.291 (4)
Ce2—O32.606 (3)C21—C221.512 (5)
Ce2—O8vi2.645 (3)C22—C231.513 (5)
Ce2—C20vi2.989 (4)C22—H22A0.9700
C1—O21.248 (4)C22—H22B0.9700
C1—O11.264 (4)C23—C241.380 (6)
C1—C21.504 (5)C23—C281.398 (5)
C2—C31.514 (5)C24—C251.377 (6)
C2—H2A0.9700C24—H240.9300
C2—H2B0.9700C25—C261.383 (6)
C3—C41.384 (5)C25—H250.9300
C3—C81.388 (5)C26—C271.371 (6)
C4—C51.384 (6)C26—H260.9300
C4—H40.9300C27—C281.389 (5)
C5—C61.374 (6)C27—C291.507 (5)
C5—H50.9300C28—H280.9300
C6—C71.375 (6)C29—C301.507 (5)
C6—H60.9300C29—H29A0.9700
C7—C81.383 (6)C29—H29B0.9700
C7—C91.510 (6)C30—O111.233 (4)
C8—H80.9300C30—O121.266 (4)
C9—C101.505 (6)C30—Ce1iv3.001 (4)
C9—H9A0.9700O1—Ce1ii2.465 (3)
C9—H9B0.9700O2—Ce2iii2.412 (3)
C10—O41.241 (4)O7—Ce2vii2.590 (3)
C10—O31.275 (4)O8—Ce2v2.494 (3)
C11—O51.252 (5)O8—Ce2vii2.645 (3)
C11—O61.269 (5)O11—Ce1iv2.482 (3)
C11—C121.516 (5)O12—Ce1i2.448 (2)
C12—C131.511 (6)O12—Ce1iv2.764 (3)
C12—H12A0.9700O13—H1W0.864 (10)
C12—H12B0.9700O13—H2W0.86 (5)
C13—C141.372 (6)O14—H3W0.86 (4)
C13—C181.403 (6)O14—H4W0.87 (4)
O3—Ce1—O12i144.20 (9)C7—C8—H8119.1
O3—Ce1—O1ii70.91 (9)C3—C8—H8119.1
O12i—Ce1—O1ii141.62 (10)C10—C9—C7117.4 (4)
O3—Ce1—O11iii76.19 (9)C10—C9—H9A107.9
O12i—Ce1—O11iii113.90 (9)C7—C9—H9A107.9
O1ii—Ce1—O11iii84.02 (9)C10—C9—H9B107.9
O3—Ce1—O671.59 (9)C7—C9—H9B107.9
O12i—Ce1—O674.44 (9)H9A—C9—H9B107.2
O1ii—Ce1—O6142.49 (9)O4—C10—O3120.9 (4)
O11iii—Ce1—O688.17 (10)O4—C10—C9122.7 (4)
O3—Ce1—O13138.23 (10)O3—C10—C9116.3 (4)
O12i—Ce1—O1377.54 (11)O5—C11—O6125.7 (4)
O1ii—Ce1—O1370.46 (10)O5—C11—C12114.0 (4)
O11iii—Ce1—O1384.60 (11)O6—C11—C12120.2 (4)
O6—Ce1—O13145.16 (10)C13—C12—C11118.5 (4)
O3—Ce1—O9111.91 (9)C13—C12—H12A107.7
O12i—Ce1—O974.97 (9)C11—C12—H12A107.7
O1ii—Ce1—O975.76 (9)C13—C12—H12B107.7
O11iii—Ce1—O9153.60 (10)C11—C12—H12B107.7
O6—Ce1—O9118.18 (9)H12A—C12—H12B107.1
O13—Ce1—O972.83 (10)C14—C13—C18118.9 (4)
O3—Ce1—O1069.88 (8)C14—C13—C12121.2 (4)
O12i—Ce1—O1093.84 (9)C18—C13—C12119.9 (4)
O1ii—Ce1—O1085.74 (9)C15—C14—C13119.7 (4)
O11iii—Ce1—O10146.06 (9)C15—C14—H14120.2
O6—Ce1—O1080.57 (9)C13—C14—H14120.2
O13—Ce1—O10121.88 (10)C14—C15—C16121.2 (5)
O9—Ce1—O1049.78 (8)C14—C15—H15119.4
O3—Ce1—O12iii118.78 (8)C16—C15—H15119.4
O12i—Ce1—O12iii65.74 (9)C17—C16—C15121.0 (4)
O1ii—Ce1—O12iii118.34 (9)C17—C16—H16119.5
O11iii—Ce1—O12iii48.57 (8)C15—C16—H16119.5
O6—Ce1—O12iii81.25 (9)C16—C17—C18117.7 (4)
O13—Ce1—O12iii68.50 (10)C16—C17—C19119.8 (4)
O9—Ce1—O12iii129.26 (8)C18—C17—C19122.5 (4)
O10—Ce1—O12iii155.72 (8)C17—C18—C13121.5 (4)
O3—Ce1—C30iii97.22 (9)C17—C18—H18119.2
O12i—Ce1—C30iii90.49 (10)C13—C18—H18119.2
O1ii—Ce1—C30iii101.08 (10)C17—C19—C20114.7 (3)
O11iii—Ce1—C30iii23.65 (9)C17—C19—H19A108.6
O6—Ce1—C30iii84.57 (10)C20—C19—H19A108.6
O13—Ce1—C30iii75.33 (11)C17—C19—H19B108.6
O9—Ce1—C30iii147.13 (10)C20—C19—H19B108.6
O10—Ce1—C30iii162.79 (9)H19A—C19—H19B107.6
O12iii—Ce1—C30iii24.93 (8)O7—C20—O8121.0 (4)
O2iv—Ce2—O5140.83 (10)O7—C20—C19121.5 (4)
O2iv—Ce2—O8v81.37 (9)O8—C20—C19117.4 (3)
O5—Ce2—O8v72.26 (9)O7—C20—Ce2vii59.5 (2)
O2iv—Ce2—O1074.63 (10)O8—C20—Ce2vii62.15 (19)
O5—Ce2—O1076.26 (9)C19—C20—Ce2vii170.4 (3)
O8v—Ce2—O1088.60 (9)O9—C21—O10119.7 (3)
O2iv—Ce2—O4140.36 (9)O9—C21—C22122.2 (3)
O5—Ce2—O477.50 (9)O10—C21—C22118.0 (3)
O8v—Ce2—O4132.08 (9)C21—C22—C23115.1 (3)
O10—Ce2—O4119.23 (8)C21—C22—H22A108.5
O2iv—Ce2—O1471.63 (10)C23—C22—H22A108.5
O5—Ce2—O14131.71 (10)C21—C22—H22B108.5
O8v—Ce2—O14152.91 (9)C23—C22—H22B108.5
O10—Ce2—O1486.39 (10)H22A—C22—H22B107.5
O4—Ce2—O1472.51 (9)C24—C23—C28118.4 (4)
O2iv—Ce2—O7vi73.78 (11)C24—C23—C22120.8 (4)
O5—Ce2—O7vi139.87 (10)C28—C23—C22120.8 (4)
O8v—Ce2—O7vi103.64 (9)C25—C24—C23120.4 (4)
O10—Ce2—O7vi143.78 (10)C25—C24—H24119.8
O4—Ce2—O7vi77.21 (11)C23—C24—H24119.8
O14—Ce2—O7vi67.16 (10)C24—C25—C26120.5 (4)
O2iv—Ce2—O3123.59 (10)C24—C25—H25119.7
O5—Ce2—O367.37 (9)C26—C25—H25119.7
O8v—Ce2—O3137.36 (8)C27—C26—C25120.5 (4)
O10—Ce2—O369.30 (8)C27—C26—H26119.7
O4—Ce2—O350.05 (8)C25—C26—H26119.7
O14—Ce2—O364.34 (9)C26—C27—C28118.8 (4)
O7vi—Ce2—O3115.83 (10)C26—C27—C29120.0 (4)
O2iv—Ce2—O8vi98.83 (10)C28—C27—C29121.1 (4)
O5—Ce2—O8vi96.30 (8)C27—C28—C23121.4 (4)
O8v—Ce2—O8vi66.00 (10)C27—C28—H28119.3
O10—Ce2—O8vi154.56 (8)C23—C28—H28119.3
O4—Ce2—O8vi81.72 (8)C27—C29—C30113.7 (3)
O14—Ce2—O8vi115.35 (9)C27—C29—H29A108.8
O7vi—Ce2—O8vi49.47 (8)C30—C29—H29A108.8
O3—Ce2—O8vi130.76 (8)C27—C29—H29B108.8
O2iv—Ce2—C20vi87.36 (11)C30—C29—H29B108.8
O5—Ce2—C20vi118.44 (10)H29A—C29—H29B107.7
O8v—Ce2—C20vi86.33 (10)O11—C30—O12120.8 (4)
O10—Ce2—C20vi161.83 (10)O11—C30—C29120.3 (3)
O4—Ce2—C20vi76.41 (10)O12—C30—C29118.9 (3)
O14—Ce2—C20vi90.21 (11)O11—C30—Ce1iv53.8 (2)
O7vi—Ce2—C20vi24.18 (9)O12—C30—Ce1iv67.0 (2)
O3—Ce2—C20vi124.77 (10)C29—C30—Ce1iv173.9 (3)
O8vi—Ce2—C20vi25.44 (9)C1—O1—Ce1ii148.5 (3)
O2—C1—O1122.5 (4)C1—O2—Ce2iii144.9 (3)
O2—C1—C2118.9 (3)C10—O3—Ce1154.5 (3)
O1—C1—C2118.6 (3)C10—O3—Ce293.0 (2)
C1—C2—C3115.1 (3)Ce1—O3—Ce2111.37 (9)
C1—C2—H2A108.5C10—O4—Ce295.8 (2)
C3—C2—H2A108.5C11—O5—Ce2143.3 (3)
C1—C2—H2B108.5C11—O6—Ce1130.5 (2)
C3—C2—H2B108.5C20—O7—Ce2vii96.4 (2)
H2A—C2—H2B107.5C20—O8—Ce2v133.5 (2)
C4—C3—C8118.4 (4)C20—O8—Ce2vii92.4 (2)
C4—C3—C2122.1 (3)Ce2v—O8—Ce2vii114.00 (10)
C8—C3—C2119.5 (4)C21—O9—Ce197.1 (2)
C5—C4—C3120.4 (4)C21—O10—Ce2149.1 (2)
C5—C4—H4119.8C21—O10—Ce192.4 (2)
C3—C4—H4119.8Ce2—O10—Ce1108.93 (9)
C6—C5—C4119.8 (4)C30—O11—Ce1iv102.5 (2)
C6—C5—H5120.1C30—O12—Ce1i156.6 (3)
C4—C5—H5120.1C30—O12—Ce1iv88.1 (2)
C5—C6—C7121.2 (4)Ce1i—O12—Ce1iv114.26 (9)
C5—C6—H6119.4Ce1—O13—H1W120 (3)
C7—C6—H6119.4Ce1—O13—H2W111 (4)
C6—C7—C8118.4 (4)H1W—O13—H2W114 (3)
C6—C7—C9121.5 (4)Ce2—O14—H3W109 (3)
C8—C7—C9120.1 (4)Ce2—O14—H4W119 (4)
C7—C8—C3121.7 (4)H3W—O14—H4W112 (3)
O2—C1—C2—C323.6 (5)O3—C10—O4—Ce24.4 (4)
O1—C1—C2—C3−156.0 (3)C9—C10—O4—Ce2−173.2 (4)
C1—C2—C3—C4−66.9 (5)O2iv—Ce2—O4—C1094.5 (3)
C1—C2—C3—C8112.7 (4)O5—Ce2—O4—C10−73.3 (2)
C8—C3—C4—C5−1.1 (6)O8v—Ce2—O4—C10−124.9 (2)
C2—C3—C4—C5178.5 (4)O10—Ce2—O4—C10−7.0 (3)
C3—C4—C5—C60.8 (7)O14—Ce2—O4—C1068.4 (2)
C4—C5—C6—C70.5 (7)O7vi—Ce2—O4—C10138.2 (2)
C5—C6—C7—C8−1.5 (7)O3—Ce2—O4—C10−2.4 (2)
C5—C6—C7—C9−179.4 (4)O8vi—Ce2—O4—C10−171.6 (2)
C6—C7—C8—C31.2 (6)C20vi—Ce2—O4—C10163.0 (3)
C9—C7—C8—C3179.1 (4)O6—C11—O5—Ce237.2 (7)
C4—C3—C8—C70.1 (6)C12—C11—O5—Ce2−143.5 (4)
C2—C3—C8—C7−179.5 (4)O2iv—Ce2—O5—C11−99.8 (5)
C6—C7—C9—C10−62.4 (6)O8v—Ce2—O5—C11−149.8 (5)
C8—C7—C9—C10119.7 (5)O10—Ce2—O5—C11−56.8 (5)
C7—C9—C10—O4−20.7 (7)O4—Ce2—O5—C1167.8 (5)
C7—C9—C10—O3161.6 (4)O14—Ce2—O5—C1115.4 (5)
O5—C11—C12—C13170.6 (4)O7vi—Ce2—O5—C11119.9 (4)
O6—C11—C12—C13−10.1 (6)O3—Ce2—O5—C1116.2 (4)
C11—C12—C13—C14−59.1 (6)O8vi—Ce2—O5—C11147.9 (5)
C11—C12—C13—C18123.2 (4)C20vi—Ce2—O5—C11134.6 (4)
C18—C13—C14—C15−0.3 (7)O5—C11—O6—Ce1−28.8 (6)
C12—C13—C14—C15−178.1 (5)C12—C11—O6—Ce1152.0 (3)
C13—C14—C15—C161.1 (9)O3—Ce1—O6—C11−25.8 (3)
C14—C15—C16—C17−1.8 (9)O12i—Ce1—O6—C11142.7 (4)
C15—C16—C17—C181.6 (8)O1ii—Ce1—O6—C11−24.1 (4)
C15—C16—C17—C19−178.8 (5)O11iii—Ce1—O6—C11−101.8 (4)
C16—C17—C18—C13−0.7 (6)O13—Ce1—O6—C11−179.6 (3)
C19—C17—C18—C13179.7 (4)O9—Ce1—O6—C1179.8 (4)
C14—C13—C18—C170.1 (6)O10—Ce1—O6—C1146.0 (3)
C12—C13—C18—C17177.9 (4)O12iii—Ce1—O6—C11−150.1 (4)
C16—C17—C19—C2070.5 (6)C30iii—Ce1—O6—C11−125.2 (4)
C18—C17—C19—C20−109.9 (5)O8—C20—O7—Ce2vii8.7 (4)
C17—C19—C20—O7−8.7 (6)C19—C20—O7—Ce2vii−168.8 (3)
C17—C19—C20—O8173.7 (4)O7—C20—O8—Ce2v118.5 (4)
O9—C21—C22—C233.2 (6)C19—C20—O8—Ce2v−63.9 (5)
O10—C21—C22—C23−178.3 (3)Ce2vii—C20—O8—Ce2v126.9 (3)
C21—C22—C23—C2465.8 (5)O7—C20—O8—Ce2vii−8.5 (4)
C21—C22—C23—C28−114.4 (4)C19—C20—O8—Ce2vii169.1 (3)
C28—C23—C24—C250.7 (6)O10—C21—O9—Ce1−10.2 (4)
C22—C23—C24—C25−179.5 (4)C22—C21—O9—Ce1168.2 (3)
C23—C24—C25—C260.2 (7)O3—Ce1—O9—C2140.0 (2)
C24—C25—C26—C27−1.1 (7)O12i—Ce1—O9—C21−102.8 (2)
C25—C26—C27—C281.1 (6)O1ii—Ce1—O9—C21102.3 (2)
C25—C26—C27—C29−176.6 (4)O11iii—Ce1—O9—C21143.4 (2)
C26—C27—C28—C23−0.3 (6)O6—Ce1—O9—C21−40.1 (2)
C29—C27—C28—C23177.4 (4)O13—Ce1—O9—C21175.9 (2)
C24—C23—C28—C27−0.6 (6)O10—Ce1—O9—C215.7 (2)
C22—C23—C28—C27179.6 (4)O12iii—Ce1—O9—C21−142.6 (2)
C26—C27—C29—C3080.0 (5)C30iii—Ce1—O9—C21−169.3 (2)
C28—C27—C29—C30−97.7 (5)O9—C21—O10—Ce2−124.7 (4)
C27—C29—C30—O116.5 (6)C22—C21—O10—Ce256.8 (6)
C27—C29—C30—O12−172.7 (4)O9—C21—O10—Ce19.9 (4)
O2—C1—O1—Ce1ii174.8 (3)C22—C21—O10—Ce1−168.6 (3)
C2—C1—O1—Ce1ii−5.6 (7)O2iv—Ce2—O10—C21−9.9 (5)
O1—C1—O2—Ce2iii−39.5 (7)O5—Ce2—O10—C21−163.4 (5)
C2—C1—O2—Ce2iii141.0 (4)O8v—Ce2—O10—C21−91.3 (5)
O4—C10—O3—Ce1158.7 (4)O4—Ce2—O10—C21129.7 (5)
C9—C10—O3—Ce1−23.6 (8)O14—Ce2—O10—C2162.0 (5)
O4—C10—O3—Ce2−4.4 (4)O7vi—Ce2—O10—C2120.1 (6)
C9—C10—O3—Ce2173.4 (4)O3—Ce2—O10—C21125.9 (5)
O12i—Ce1—O3—C10−100.0 (6)O8vi—Ce2—O10—C21−88.0 (5)
O1ii—Ce1—O3—C10100.2 (6)C20vi—Ce2—O10—C21−17.6 (7)
O11iii—Ce1—O3—C1011.8 (6)O2iv—Ce2—O10—Ce1−141.20 (12)
O6—Ce1—O3—C10−80.9 (6)O5—Ce2—O10—Ce165.30 (10)
O13—Ce1—O3—C1077.0 (6)O8v—Ce2—O10—Ce1137.37 (11)
O9—Ce1—O3—C10165.4 (6)O4—Ce2—O10—Ce1−1.62 (14)
O10—Ce1—O3—C10−167.3 (6)O14—Ce2—O10—Ce1−69.27 (11)
O12iii—Ce1—O3—C10−12.3 (6)O7vi—Ce2—O10—Ce1−111.17 (16)
C30iii—Ce1—O3—C100.9 (6)O3—Ce2—O10—Ce1−5.37 (9)
O12i—Ce1—O3—Ce261.73 (18)O8vi—Ce2—O10—Ce1140.76 (15)
O1ii—Ce1—O3—Ce2−98.04 (11)C20vi—Ce2—O10—Ce1−148.9 (3)
O11iii—Ce1—O3—Ce2173.59 (13)O3—Ce1—O10—C21−151.6 (2)
O6—Ce1—O3—Ce280.89 (11)O12i—Ce1—O10—C2161.2 (2)
O13—Ce1—O3—Ce2−121.29 (15)O1ii—Ce1—O10—C21−80.3 (2)
O9—Ce1—O3—Ce2−32.85 (13)O11iii—Ce1—O10—C21−153.0 (2)
O10—Ce1—O3—Ce2−5.56 (9)O6—Ce1—O10—C21134.7 (2)
O12iii—Ce1—O3—Ce2149.44 (9)O13—Ce1—O10—C21−16.5 (2)
C30iii—Ce1—O3—Ce2162.69 (11)O9—Ce1—O10—C21−5.4 (2)
O2iv—Ce2—O3—C10−128.2 (2)O12iii—Ce1—O10—C2192.7 (3)
O5—Ce2—O3—C1094.8 (2)C30iii—Ce1—O10—C21165.4 (3)
O8v—Ce2—O3—C10114.8 (2)O3—Ce1—O10—Ce25.70 (9)
O10—Ce2—O3—C10178.1 (2)O12i—Ce1—O10—Ce2−141.55 (11)
O4—Ce2—O3—C102.4 (2)O1ii—Ce1—O10—Ce276.92 (11)
O14—Ce2—O3—C10−85.8 (2)O11iii—Ce1—O10—Ce24.2 (2)
O7vi—Ce2—O3—C10−41.1 (2)O6—Ce1—O10—Ce2−68.03 (11)
O8vi—Ce2—O3—C1016.5 (3)O13—Ce1—O10—Ce2140.74 (11)
C20vi—Ce2—O3—C10−15.0 (3)O9—Ce1—O10—Ce2151.85 (16)
O2iv—Ce2—O3—Ce159.62 (14)O12iii—Ce1—O10—Ce2−110.06 (18)
O5—Ce2—O3—Ce1−77.39 (11)C30iii—Ce1—O10—Ce2−37.3 (4)
O8v—Ce2—O3—Ce1−57.48 (16)O12—C30—O11—Ce1iv1.3 (4)
O10—Ce2—O3—Ce15.85 (9)C29—C30—O11—Ce1iv−177.9 (3)
O4—Ce2—O3—Ce1−169.87 (16)O11—C30—O12—Ce1i162.1 (5)
O14—Ce2—O3—Ce1101.99 (12)C29—C30—O12—Ce1i−18.7 (9)
O7vi—Ce2—O3—Ce1146.68 (10)Ce1iv—C30—O12—Ce1i163.2 (7)
O8vi—Ce2—O3—Ce1−155.72 (8)O11—C30—O12—Ce1iv−1.1 (4)
C20vi—Ce2—O3—Ce1172.81 (11)C29—C30—O12—Ce1iv178.0 (4)
D—H···AD—HH···AD···AD—H···A
O13—H1W···O6viii0.86 (1)2.03 (2)2.860 (4)161 (4)
O14—H4W···O1ii0.87 (4)2.23 (2)3.051 (4)159 (5)
O14—H3W···O9ix0.86 (4)2.62 (4)3.180 (4)123 (4)
O14—H3W···O1iv0.86 (4)2.07 (5)2.873 (4)155 (5)
O13—H2W···O90.86 (5)2.81 (7)3.037 (4)97 (5)
O13—H2W···O1ii0.86 (5)2.75 (5)2.898 (4)91 (3)
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯AD⋯AD—H⋯A
O13—H1W⋯O6i0.86 (1)2.03 (2)2.860 (4)161 (4)
O14—H4W⋯O1ii0.87 (4)2.23 (2)3.051 (4)159 (5)
O14—H3W⋯O9iii0.86 (4)2.62 (4)3.180 (4)123 (4)
O14—H3W⋯O1iv0.86 (4)2.07 (5)2.873 (4)155 (5)
O13—H2W⋯O90.86 (5)2.81 (7)3.037 (4)97 (5)
O13—H2W⋯O1ii0.86 (5)2.75 (5)2.898 (4)91 (3)

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) .

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