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Acta Cryst. (2008). E64, m816    [ doi:10.1107/S1600536808014219 ]

catena-Poly[bis([mu]-4-methylbenzoato-[kappa]2O:O')heptakis([mu]-4-methylbenzoato-[kappa]3O,O':O)trisamarium(III)\]

S. Feng

Abstract top

The title samarium coordination polymer, [Sm3(C8H7O2)9]n, was obtained by the hydrothermal reaction of Sm(NO3)3 with 4-methylbenzoic acid in alkaline aqueous solution. In the asymmetric unit, there are three crystallographically independent SmIII ions, two of which are eight-coordinate in a distorted square-antiprismatic environment, while the third is nine-coordinate in a distorted tricapped trigonal-prismatic coordination. The metal centres are coordinated and bridged by four tridentate, three bidentate and two monodentate methylbenzoate anions, forming polymeric chains running parallel to the b axis.

Comment top

As a building block, 4-methylbenzoic acid is an excellent candidate for the construction of supramolecular complexes (Jin et al., 2001; Li et al., 2005). Recently, the title coordination polymer was obtained by the reaction of Eu(NO3)3 with 4-methylbenzoic acid in alkaline aqueous solution, and its crystal structure is reported here.

In the asymmetric unit of the title compound there are three crystallographically independent SmIII ions, two of which are eight-coordinate in a distorted square-antiprismatic environment while the third is nine-coordinate in a distorted tricapped trigonal prismatic coordination (Fig. 1). The Sm1···Sm2, Sm2···Sm3 and Sm1···Sm3i are 3.950 (2), 3.738 (4) and 3.907 (5) Å, respectively (symmetry code: i = 0.5-x, 0.5+y, 0.5-z). The metal centres are bridged by four tridentate, three bidentate and two monodentate methylbenzoato anions to forms polymeric chains running parallel to the b axis .

Related literature top

For related literature, see: Li et al. (2005); Jin et al. (2001).

Experimental top

A mixture of Sm(NO3)3 (0.5 mmol, 0.168 g), 4-methylbenzoic acid (0.5 mmol, 0.068 g), NaOH (0.5 mmol; 0.02 g) and H2O (12 ml) was placed in a 23 ml Teflon reactor, which was heated to 433 K for three days and then cooled to room temperature at a rate of 10 K h-1. The crystals obtained were washed with water and dryed in air.

Refinement top

Carbon-bound H atoms were placed at calculated positions and were treated as riding on the parent C atoms with C—H = 0.93–0.96 Å, and with Uiso(H) = 1.2 Ueq(C) or 1.5 Ueq(C) for methyl H atoms.

Computing details top

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT (Bruker, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. The molecular structure of the title compound showing the atomic-numbering scheme and displacement ellipsoids drawn at the 30% probability level.
catena-Poly[bis(µ-4-methylbenzoato-κ2O:O')heptakis(µ- 4-methylbenzoato-κ3O,O':O)trisamarium(III)] top
Crystal data top
[Sm3(C8H7O2)9]F000 = 3300
Mr = 1667.27Dx = 1.639 Mg m−3
Monoclinic, P21/nMo Kα radiation
λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 8289 reflections
a = 13.8527 (2) Åθ = 1.7–28.0º
b = 22.5008 (7) ŵ = 2.64 mm−1
c = 21.8191 (8) ÅT = 296 (2) K
β = 96.580 (3)ºBlock, colorless
V = 6756.1 (3) Å30.25 × 0.24 × 0.21 mm
Z = 4
Data collection top
Bruker APEXII area-detector
diffractometer		12173 independent reflections
Radiation source: fine-focus sealed tube9574 reflections with I > 2σ(I)
Monochromator: graphiteRint = 0.068
T = 296(2) Kθmax = 25.2º
φ and ω scansθmin = 1.3º
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)		h = −16→16
Tmin = 0.525, Tmax = 0.578k = −26→26
57075 measured reflectionsl = −26→24
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.037H-atom parameters constrained
wR(F2) = 0.095  w = 1/[σ2(Fo2) + (0.0378P)2 + 5.7051P]
where P = (Fo2 + 2Fc2)/3
S = 1.09(Δ/σ)max = 0.002
12173 reflectionsΔρmax = 0.61 e Å−3
847 parametersΔρmin = −1.33 e Å−3
Primary atom site location: structure-invariant direct methodsExtinction correction: none
Crystal data top
[Sm3(C8H7O2)9]V = 6756.1 (3) Å3
Mr = 1667.27Z = 4
Monoclinic, P21/nMo Kα
a = 13.8527 (2) ŵ = 2.64 mm−1
b = 22.5008 (7) ÅT = 296 (2) K
c = 21.8191 (8) Å0.25 × 0.24 × 0.21 mm
β = 96.580 (3)º
Data collection top
Bruker APEXII area-detector
diffractometer		12173 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)		9574 reflections with I > 2σ(I)
Tmin = 0.525, Tmax = 0.578Rint = 0.068
57075 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.037847 parameters
wR(F2) = 0.095H-atom parameters constrained
S = 1.09Δρmax = 0.61 e Å−3
12173 reflectionsΔρmin = −1.33 e Å−3
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
C10.3049 (4)0.4259 (2)0.1406 (2)0.0367 (12)
C20.3259 (4)0.4090 (2)0.0775 (2)0.0392 (12)
C30.3955 (4)0.4401 (3)0.0509 (3)0.0528 (15)
H30.42930.47070.07250.063*
C40.4155 (5)0.4259 (3)−0.0085 (3)0.0635 (18)
H40.46310.4472−0.02590.076*
C50.3672 (5)0.3816 (3)−0.0419 (3)0.0584 (17)
C60.2992 (6)0.3506 (3)−0.0142 (3)0.0660 (19)
H60.26640.3196−0.03580.079*
C70.2772 (5)0.3635 (3)0.0448 (2)0.0499 (15)
H70.23020.34170.06210.060*
C80.3895 (7)0.3672 (4)−0.1069 (3)0.088 (3)
H8A0.40980.3265−0.10870.132*
H8B0.44050.3927−0.11760.132*
H8C0.33220.3733−0.13540.132*
C90.4184 (4)0.5513 (2)0.2748 (2)0.0363 (12)
C100.5085 (4)0.5868 (2)0.2799 (2)0.0364 (12)
C110.5969 (4)0.5606 (3)0.3028 (3)0.0520 (16)
H110.59890.52040.31300.062*
C120.6806 (5)0.5936 (3)0.3102 (3)0.0655 (19)
H120.73860.57570.32620.079*
C130.6805 (5)0.6534 (3)0.2944 (3)0.0589 (17)
C140.5941 (4)0.6786 (3)0.2706 (3)0.0558 (16)
H140.59250.71840.25910.067*
C150.5100 (4)0.6460 (2)0.2637 (3)0.0463 (14)
H150.45240.66430.24760.056*
C160.7733 (5)0.6894 (4)0.3053 (4)0.097 (3)
H16A0.76420.72700.28450.146*
H16B0.82520.66820.28940.146*
H16C0.78940.69600.34870.146*
C170.3320 (4)0.7272 (3)0.1541 (3)0.0441 (14)
C180.3746 (4)0.7327 (2)0.0949 (2)0.0371 (12)
C190.4264 (5)0.7827 (3)0.0816 (3)0.0556 (16)
H190.43400.81390.10970.067*
C200.4672 (5)0.7866 (3)0.0263 (3)0.071 (2)
H200.50120.82060.01760.085*
C210.4578 (5)0.7409 (3)−0.0156 (3)0.0611 (18)
C220.4053 (5)0.6921 (3)−0.0019 (3)0.0665 (19)
H220.39700.6611−0.03010.080*
C230.3645 (5)0.6876 (3)0.0524 (3)0.0578 (17)
H230.32970.65370.06040.069*
C240.5035 (7)0.7440 (4)−0.0752 (3)0.098 (3)
H24A0.53060.7060−0.08360.148*
H24B0.55400.7734−0.07150.148*
H24C0.45490.7546−0.10840.148*
C250.2101 (4)0.8949 (2)0.1485 (2)0.0343 (12)
C260.1816 (4)0.8575 (2)0.0936 (2)0.0375 (12)
C270.1914 (5)0.8789 (3)0.0356 (3)0.0568 (17)
H270.21480.91720.03110.068*
C280.1670 (6)0.8441 (3)−0.0159 (3)0.068 (2)
H280.17270.8597−0.05480.082*
C290.1342 (5)0.7869 (3)−0.0105 (3)0.0539 (16)
C300.1219 (5)0.7658 (3)0.0474 (3)0.0523 (16)
H300.09730.72780.05170.063*
C310.1457 (4)0.8007 (2)0.0991 (2)0.0390 (13)
H310.13750.78570.13790.047*
C320.1106 (6)0.7477 (3)−0.0677 (3)0.082 (2)
H32A0.09770.7724−0.10360.123*
H32B0.05440.7239−0.06300.123*
H32C0.16490.7223−0.07240.123*
C330.0824 (4)0.7759 (2)0.2579 (2)0.0364 (12)
C34−0.0177 (4)0.7831 (2)0.2281 (2)0.0404 (13)
C35−0.0660 (5)0.8349 (3)0.2368 (3)0.069 (2)
H35−0.03640.86400.26280.083*
C36−0.1578 (6)0.8444 (4)0.2074 (4)0.080 (2)
H36−0.18940.88000.21340.096*
C37−0.2038 (5)0.8018 (4)0.1691 (4)0.076 (2)
C38−0.1543 (5)0.7502 (4)0.1608 (3)0.075 (2)
H38−0.18430.72070.13550.089*
C39−0.0619 (4)0.7408 (3)0.1889 (3)0.0566 (16)
H39−0.02920.70590.18140.068*
C40−0.3065 (6)0.8119 (5)0.1373 (5)0.115 (4)
H40A−0.30670.80790.09350.172*
H40B−0.32780.85120.14670.172*
H40C−0.34970.78310.15180.172*
C410.0982 (4)0.5836 (2)0.3264 (2)0.0398 (13)
C420.0341 (4)0.5525 (2)0.3654 (2)0.0381 (12)
C43−0.0362 (5)0.5844 (3)0.3920 (3)0.0587 (17)
H43−0.04120.62530.38620.070*
C44−0.0984 (5)0.5558 (4)0.4267 (3)0.070 (2)
H44−0.14520.57780.44410.083*
C45−0.0933 (5)0.4955 (3)0.4364 (3)0.0557 (16)
C46−0.0223 (5)0.4639 (3)0.4109 (3)0.0613 (18)
H46−0.01700.42310.41720.074*
C470.0409 (5)0.4924 (3)0.3760 (3)0.0496 (15)
H470.08870.47060.35940.059*
C48−0.1626 (5)0.4639 (4)0.4741 (3)0.081 (2)
H48A−0.18940.49200.50070.121*
H48B−0.12830.43350.49860.121*
H48C−0.21420.44630.44700.121*
C490.0347 (4)0.3963 (3)0.2248 (3)0.0450 (14)
C50−0.0703 (4)0.4102 (2)0.2115 (2)0.0395 (12)
C51−0.1052 (5)0.4659 (3)0.2248 (3)0.0537 (16)
H51−0.06450.49430.24520.064*
C52−0.2030 (5)0.4785 (3)0.2067 (3)0.0667 (19)
H52−0.22740.51540.21620.080*
C53−0.2641 (5)0.4381 (3)0.1756 (3)0.0611 (18)
C54−0.2284 (5)0.3826 (3)0.1648 (3)0.0628 (18)
H54−0.26990.35400.14550.075*
C55−0.1324 (4)0.3685 (3)0.1820 (3)0.0484 (14)
H55−0.10940.33090.17370.058*
C56−0.3693 (5)0.4546 (4)0.1534 (4)0.103 (3)
H56A−0.39950.47090.18720.155*
H56B−0.40400.41970.13820.155*
H56C−0.37050.48360.12100.155*
C570.0873 (4)0.5670 (2)0.1536 (2)0.0366 (12)
C580.0181 (4)0.5315 (2)0.1118 (2)0.0381 (12)
C59−0.0730 (4)0.5542 (3)0.0921 (3)0.0505 (15)
H59−0.08900.59240.10370.061*
C60−0.1402 (5)0.5209 (3)0.0556 (3)0.0551 (16)
H60−0.20140.53660.04310.066*
C61−0.1177 (5)0.4643 (3)0.0373 (3)0.0517 (16)
C62−0.0264 (5)0.4420 (3)0.0558 (3)0.0525 (16)
H62−0.01050.40410.04320.063*
C630.0417 (4)0.4747 (2)0.0924 (2)0.0426 (13)
H630.10310.45900.10410.051*
C64−0.1926 (5)0.4270 (3)−0.0016 (3)0.076 (2)
H64A−0.16010.3973−0.02330.114*
H64B−0.23050.4521−0.03080.114*
H64C−0.23440.40810.02460.114*
C650.3291 (4)0.7149 (2)0.3703 (2)0.0337 (11)
C660.3513 (4)0.6720 (2)0.4208 (2)0.0362 (12)
C670.3792 (5)0.6917 (3)0.4804 (3)0.0550 (16)
H670.38120.73230.48850.066*
C680.4040 (5)0.6526 (3)0.5275 (3)0.0567 (17)
H680.42160.66700.56720.068*
C690.4034 (4)0.5920 (3)0.5173 (3)0.0467 (14)
C700.3746 (4)0.5723 (3)0.4583 (3)0.0509 (15)
H700.37290.53160.45040.061*
C710.3484 (4)0.6113 (2)0.4109 (3)0.0474 (14)
H710.32840.59680.37160.057*
C720.4347 (6)0.5499 (3)0.5700 (3)0.074 (2)
H72A0.50380.55240.58030.111*
H72B0.41720.51000.55780.111*
H72C0.40300.56070.60530.111*
Sm20.204869 (19)0.640988 (10)0.239154 (11)0.02989 (8)
Sm30.247655 (18)0.477166 (10)0.251356 (11)0.02855 (8)
Sm10.282165 (18)0.806693 (10)0.279308 (11)0.02956 (8)
O10.2392 (3)0.39776 (15)0.16682 (15)0.0368 (8)
O20.3486 (3)0.46826 (18)0.16786 (18)0.0512 (10)
O30.4185 (3)0.49858 (17)0.29158 (18)0.0479 (10)
O40.3385 (2)0.57567 (15)0.25193 (16)0.0382 (8)
O50.2850 (3)0.68050 (18)0.16290 (19)0.0556 (11)
O60.3440 (3)0.7683 (2)0.19299 (18)0.0551 (11)
O70.2092 (3)0.87445 (14)0.20322 (14)0.0347 (8)
O80.2347 (3)0.94762 (16)0.14133 (16)0.0446 (9)
O90.1154 (3)0.80769 (16)0.30229 (17)0.0452 (9)
O100.1397 (2)0.73852 (14)0.23482 (15)0.0341 (8)
O110.0900 (3)0.63750 (16)0.3154 (2)0.0597 (12)
O120.1641 (3)0.55398 (16)0.30265 (17)0.0424 (9)
O130.1684 (2)0.54455 (15)0.17555 (16)0.0375 (8)
O140.0667 (3)0.61854 (17)0.1674 (2)0.0615 (12)
O150.0931 (3)0.4370 (2)0.24686 (18)0.0539 (11)
O160.0624 (3)0.34545 (19)0.2123 (2)0.0600 (12)
O190.3002 (3)0.69764 (15)0.31549 (15)0.0384 (8)
O200.3381 (3)0.76940 (16)0.37995 (17)0.0567 (12)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.038 (3)0.033 (3)0.038 (3)0.010 (2)−0.001 (2)0.001 (2)
C20.041 (3)0.040 (3)0.036 (3)0.005 (2)0.004 (2)0.006 (2)
C30.053 (4)0.059 (4)0.048 (4)−0.007 (3)0.009 (3)−0.006 (3)
C40.056 (4)0.087 (5)0.051 (4)−0.003 (4)0.020 (3)−0.003 (4)
C50.072 (4)0.065 (4)0.039 (3)0.006 (4)0.012 (3)−0.005 (3)
C60.101 (6)0.057 (4)0.038 (4)−0.008 (4)0.000 (4)−0.010 (3)
C70.072 (4)0.046 (3)0.033 (3)−0.003 (3)0.009 (3)−0.002 (3)
C80.117 (7)0.104 (7)0.047 (4)0.010 (5)0.028 (4)−0.013 (4)
C90.034 (3)0.039 (3)0.036 (3)0.001 (2)0.004 (2)−0.005 (2)
C100.037 (3)0.041 (3)0.031 (3)0.001 (2)0.005 (2)−0.001 (2)
C110.043 (3)0.052 (4)0.059 (4)0.004 (3)−0.004 (3)0.008 (3)
C120.039 (3)0.084 (5)0.071 (5)−0.006 (3)−0.005 (3)0.003 (4)
C130.048 (4)0.078 (5)0.051 (4)−0.019 (3)0.007 (3)0.000 (3)
C140.049 (4)0.050 (4)0.068 (4)−0.018 (3)0.006 (3)0.003 (3)
C150.048 (3)0.040 (3)0.050 (3)0.000 (3)0.002 (3)0.005 (3)
C160.058 (5)0.118 (8)0.114 (7)−0.037 (5)0.005 (4)0.012 (6)
C170.043 (3)0.050 (4)0.039 (3)0.012 (3)0.007 (3)0.003 (3)
C180.041 (3)0.033 (3)0.038 (3)0.000 (2)0.008 (2)0.000 (2)
C190.073 (4)0.045 (4)0.051 (4)−0.005 (3)0.016 (3)−0.008 (3)
C200.085 (5)0.057 (4)0.078 (5)0.002 (4)0.038 (4)0.015 (4)
C210.072 (5)0.064 (5)0.051 (4)0.027 (4)0.021 (3)0.005 (3)
C220.080 (5)0.078 (5)0.043 (4)0.004 (4)0.017 (3)−0.017 (3)
C230.061 (4)0.059 (4)0.054 (4)−0.010 (3)0.009 (3)−0.016 (3)
C240.130 (8)0.109 (7)0.066 (5)0.043 (6)0.052 (5)0.020 (5)
C250.034 (3)0.032 (3)0.037 (3)0.004 (2)0.003 (2)−0.002 (2)
C260.045 (3)0.038 (3)0.029 (3)0.000 (2)0.000 (2)0.002 (2)
C270.083 (5)0.048 (4)0.041 (3)−0.019 (3)0.015 (3)0.002 (3)
C280.105 (6)0.072 (5)0.028 (3)−0.007 (4)0.011 (3)−0.001 (3)
C290.067 (4)0.055 (4)0.039 (3)0.000 (3)0.001 (3)−0.009 (3)
C300.066 (4)0.038 (3)0.049 (4)−0.004 (3)−0.012 (3)−0.005 (3)
C310.049 (3)0.041 (3)0.025 (3)−0.001 (3)0.000 (2)−0.002 (2)
C320.121 (7)0.082 (6)0.042 (4)−0.015 (5)0.002 (4)−0.024 (4)
C330.045 (3)0.025 (3)0.040 (3)−0.001 (2)0.010 (2)0.003 (2)
C340.040 (3)0.039 (3)0.043 (3)0.004 (2)0.009 (2)−0.002 (3)
C350.071 (5)0.070 (5)0.066 (5)0.024 (4)0.005 (4)−0.022 (4)
C360.075 (5)0.084 (6)0.080 (5)0.042 (5)0.007 (4)−0.001 (5)
C370.051 (4)0.106 (7)0.070 (5)0.021 (4)0.000 (4)0.023 (5)
C380.055 (4)0.083 (6)0.080 (5)0.001 (4)−0.015 (4)−0.002 (4)
C390.047 (4)0.050 (4)0.071 (4)0.007 (3)−0.003 (3)−0.001 (3)
C400.061 (5)0.141 (9)0.134 (8)0.032 (5)−0.026 (5)0.011 (7)
C410.048 (3)0.032 (3)0.039 (3)0.002 (2)0.003 (3)−0.001 (2)
C420.043 (3)0.037 (3)0.036 (3)−0.001 (2)0.008 (2)−0.002 (2)
C430.058 (4)0.054 (4)0.067 (4)0.010 (3)0.022 (3)0.005 (3)
C440.056 (4)0.085 (6)0.074 (5)0.012 (4)0.033 (4)0.007 (4)
C450.052 (4)0.073 (5)0.044 (4)−0.015 (3)0.013 (3)0.003 (3)
C460.072 (5)0.051 (4)0.065 (4)−0.013 (3)0.025 (4)0.008 (3)
C470.063 (4)0.042 (3)0.048 (4)−0.002 (3)0.026 (3)−0.001 (3)
C480.067 (5)0.108 (7)0.073 (5)−0.024 (4)0.032 (4)0.004 (5)
C490.038 (3)0.051 (4)0.046 (3)0.004 (3)0.006 (3)0.014 (3)
C500.039 (3)0.043 (3)0.037 (3)0.001 (2)0.008 (2)0.005 (2)
C510.063 (4)0.039 (3)0.060 (4)0.000 (3)0.010 (3)−0.005 (3)
C520.067 (5)0.051 (4)0.084 (5)0.021 (3)0.019 (4)0.004 (4)
C530.045 (4)0.080 (5)0.058 (4)0.006 (4)0.003 (3)0.018 (4)
C540.046 (4)0.074 (5)0.066 (4)−0.007 (3)−0.004 (3)−0.001 (4)
C550.034 (3)0.051 (4)0.060 (4)0.000 (3)0.003 (3)−0.008 (3)
C560.052 (5)0.132 (8)0.124 (8)0.019 (5)0.000 (5)0.040 (6)
C570.042 (3)0.034 (3)0.034 (3)0.001 (2)0.004 (2)0.000 (2)
C580.041 (3)0.034 (3)0.038 (3)−0.007 (2)0.000 (2)0.000 (2)
C590.049 (3)0.046 (4)0.054 (4)0.003 (3)−0.005 (3)−0.006 (3)
C600.044 (3)0.058 (4)0.060 (4)−0.002 (3)−0.008 (3)−0.003 (3)
C610.061 (4)0.057 (4)0.035 (3)−0.014 (3)−0.004 (3)0.002 (3)
C620.074 (4)0.033 (3)0.049 (4)−0.012 (3)−0.003 (3)−0.006 (3)
C630.050 (3)0.038 (3)0.039 (3)0.000 (3)0.001 (3)0.000 (2)
C640.074 (5)0.085 (5)0.063 (5)−0.033 (4)−0.015 (4)−0.013 (4)
C650.038 (3)0.029 (3)0.034 (3)0.001 (2)0.002 (2)0.002 (2)
C660.041 (3)0.032 (3)0.035 (3)−0.001 (2)0.003 (2)0.003 (2)
C670.082 (5)0.041 (3)0.039 (3)−0.003 (3)−0.005 (3)0.001 (3)
C680.068 (4)0.070 (5)0.030 (3)−0.005 (3)−0.004 (3)0.005 (3)
C690.044 (3)0.050 (4)0.047 (4)0.002 (3)0.004 (3)0.020 (3)
C700.061 (4)0.032 (3)0.059 (4)0.009 (3)0.003 (3)0.010 (3)
C710.060 (4)0.039 (3)0.043 (3)0.008 (3)0.004 (3)0.002 (3)
C720.080 (5)0.077 (5)0.067 (5)0.013 (4)0.012 (4)0.037 (4)
Sm20.03705 (15)0.01945 (13)0.03285 (15)−0.00120 (10)0.00262 (11)−0.00084 (10)
Sm30.03357 (15)0.02041 (13)0.03115 (15)−0.00017 (10)0.00149 (11)−0.00065 (10)
Sm10.03868 (15)0.02074 (13)0.02891 (15)−0.00141 (10)0.00231 (11)0.00089 (10)
O10.047 (2)0.0297 (19)0.034 (2)0.0015 (16)0.0071 (16)0.0049 (15)
O20.058 (3)0.052 (3)0.047 (2)−0.016 (2)0.020 (2)−0.016 (2)
O30.045 (2)0.035 (2)0.060 (3)−0.0036 (18)−0.0052 (19)0.0092 (19)
O40.0347 (19)0.036 (2)0.042 (2)0.0013 (16)−0.0015 (16)−0.0049 (16)
O50.065 (3)0.047 (3)0.058 (3)0.000 (2)0.022 (2)0.013 (2)
O60.055 (3)0.068 (3)0.043 (2)0.003 (2)0.0087 (19)−0.013 (2)
O70.051 (2)0.0289 (18)0.0236 (18)0.0034 (16)0.0018 (15)0.0022 (14)
O80.069 (3)0.030 (2)0.035 (2)−0.0079 (18)0.0060 (18)0.0006 (16)
O90.051 (2)0.044 (2)0.042 (2)−0.0090 (18)0.0107 (18)−0.0107 (18)
O100.046 (2)0.0185 (17)0.039 (2)−0.0014 (15)0.0061 (16)0.0007 (14)
O110.077 (3)0.027 (2)0.083 (3)0.010 (2)0.043 (2)0.007 (2)
O120.056 (2)0.032 (2)0.044 (2)0.0071 (18)0.0234 (18)0.0045 (16)
O130.041 (2)0.0316 (19)0.039 (2)−0.0005 (16)−0.0014 (16)0.0017 (16)
O140.062 (3)0.034 (2)0.082 (3)0.009 (2)−0.024 (2)−0.020 (2)
O150.039 (2)0.072 (3)0.050 (2)−0.016 (2)0.0040 (18)−0.006 (2)
O160.040 (2)0.051 (3)0.089 (3)0.007 (2)0.007 (2)0.014 (2)
O190.052 (2)0.033 (2)0.0278 (19)0.0024 (17)−0.0038 (16)−0.0015 (15)
O200.104 (3)0.024 (2)0.037 (2)−0.001 (2)−0.012 (2)0.0002 (16)
Geometric parameters (Å, °) top
C1—O21.244 (6)C44—C451.374 (10)
C1—O11.295 (6)C44—H440.9300
C1—C21.487 (7)C45—C461.382 (9)
C1—Sm32.871 (5)C45—C481.511 (9)
C2—C31.373 (8)C46—C471.381 (8)
C2—C71.379 (8)C46—H460.9300
C3—C41.394 (8)C47—H470.9300
C3—H30.9300C48—H48A0.9600
C4—C51.364 (9)C48—H48B0.9600
C4—H40.9300C48—H48C0.9600
C5—C61.366 (10)C49—O161.247 (7)
C5—C81.521 (9)C49—O151.278 (7)
C6—C71.387 (8)C49—C501.484 (7)
C6—H60.9300C50—C551.381 (7)
C7—H70.9300C50—C511.387 (8)
C8—H8A0.9600C51—C521.395 (9)
C8—H8B0.9600C51—H510.9300
C8—H8C0.9600C52—C531.367 (10)
C9—O31.240 (6)C52—H520.9300
C9—O41.284 (6)C53—C541.374 (10)
C9—C101.475 (7)C53—C561.527 (9)
C9—Sm32.891 (5)C54—C551.377 (8)
C10—C151.379 (7)C54—H540.9300
C10—C111.399 (7)C55—H550.9300
C11—C121.372 (9)C56—H56A0.9600
C11—H110.9300C56—H56B0.9600
C12—C131.388 (10)C56—H56C0.9600
C12—H120.9300C57—O141.240 (6)
C13—C141.371 (9)C57—O131.274 (6)
C13—C161.516 (9)C57—C581.479 (7)
C14—C151.369 (8)C57—Sm22.866 (5)
C14—H140.9300C58—C591.383 (8)
C15—H150.9300C58—C631.397 (7)
C16—H16A0.9600C59—C601.376 (8)
C16—H16B0.9600C59—H590.9300
C16—H16C0.9600C60—C611.379 (8)
C17—O61.253 (7)C60—H600.9300
C17—O51.262 (7)C61—C621.377 (9)
C17—C181.485 (8)C61—C641.516 (8)
C18—C231.371 (8)C62—C631.377 (8)
C18—C191.383 (8)C62—H620.9300
C19—C201.393 (9)C63—H630.9300
C19—H190.9300C64—H64A0.9600
C20—C211.372 (10)C64—H64B0.9600
C20—H200.9300C64—H64C0.9600
C21—C221.369 (10)C65—O201.248 (6)
C21—C241.512 (9)C65—O191.277 (6)
C22—C231.373 (9)C65—C661.472 (7)
C22—H220.9300C65—Sm12.887 (5)
C23—H230.9300C66—C711.382 (7)
C24—H24A0.9600C66—C671.386 (7)
C24—H24B0.9600C67—C681.367 (8)
C24—H24C0.9600C67—H670.9300
C25—O81.249 (6)C68—C691.382 (8)
C25—O71.281 (6)C68—H680.9300
C25—C261.479 (7)C69—C701.377 (8)
C25—Sm3i2.873 (5)C69—C721.513 (8)
C26—C271.375 (7)C70—C711.375 (7)
C26—C311.382 (7)C70—H700.9300
C27—C281.378 (8)C71—H710.9300
C27—H270.9300C72—H72A0.9600
C28—C291.375 (9)C72—H72B0.9600
C28—H280.9300C72—H72C0.9600
C29—C301.378 (8)Sm2—O52.284 (4)
C29—C321.532 (8)Sm2—O42.355 (3)
C30—C311.383 (7)Sm2—O102.371 (3)
C30—H300.9300Sm2—O192.375 (3)
C31—H310.9300Sm2—O142.385 (4)
C32—H32A0.9600Sm2—O112.432 (4)
C32—H32B0.9600Sm2—O122.500 (3)
C32—H32C0.9600Sm2—O132.594 (3)
C33—O91.248 (6)Sm2—Sm33.7381 (3)
C33—O101.297 (6)Sm2—Sm13.9498 (3)
C33—C341.471 (7)Sm3—O152.316 (4)
C33—Sm12.839 (5)Sm3—O132.413 (3)
C34—C351.368 (8)Sm3—O8ii2.419 (4)
C34—C391.376 (8)Sm3—O122.424 (4)
C35—C361.374 (10)Sm3—O22.429 (4)
C35—H350.9300Sm3—O32.476 (4)
C36—C371.378 (11)Sm3—O42.548 (3)
C36—H360.9300Sm3—O7ii2.558 (3)
C37—C381.371 (10)Sm3—O12.561 (3)
C37—C401.527 (10)Sm3—C25ii2.873 (5)
C38—C391.371 (9)Sm1—O16i2.310 (4)
C38—H380.9300Sm1—O62.324 (4)
C39—H390.9300Sm1—O72.391 (3)
C40—H40A0.9600Sm1—O202.395 (4)
C40—H40B0.9600Sm1—O1i2.398 (3)
C40—H40C0.9600Sm1—O92.419 (4)
C41—O111.238 (6)Sm1—O192.581 (3)
C41—O121.286 (6)Sm1—O102.599 (3)
C41—C421.476 (8)Sm1—Sm3i3.9075 (3)
C41—Sm22.848 (6)O1—Sm1ii2.398 (3)
C42—C471.374 (8)O7—Sm3i2.558 (3)
C42—C431.389 (8)O8—Sm3i2.419 (4)
C43—C441.370 (9)O16—Sm1ii2.310 (4)
C43—H430.9300
O2—C1—O1119.4 (5)C67—C68—H68119.4
O2—C1—C2120.2 (5)C69—C68—H68119.4
O1—C1—C2120.4 (5)C70—C69—C68117.7 (5)
O2—C1—Sm357.0 (3)C70—C69—C72122.4 (6)
O1—C1—Sm363.1 (3)C68—C69—C72119.9 (6)
C2—C1—Sm3169.5 (3)C71—C70—C69121.4 (6)
C3—C2—C7119.0 (5)C71—C70—H70119.3
C3—C2—C1118.8 (5)C69—C70—H70119.3
C7—C2—C1122.2 (5)C70—C71—C66120.8 (5)
C2—C3—C4120.0 (6)C70—C71—H71119.6
C2—C3—H3120.0C66—C71—H71119.6
C4—C3—H3120.0C69—C72—H72A109.5
C5—C4—C3121.8 (6)C69—C72—H72B109.5
C5—C4—H4119.1H72A—C72—H72B109.5
C3—C4—H4119.1C69—C72—H72C109.5
C4—C5—C6117.3 (6)H72A—C72—H72C109.5
C4—C5—C8120.9 (7)H72B—C72—H72C109.5
C6—C5—C8121.8 (7)O5—Sm2—O483.57 (14)
C5—C6—C7122.6 (6)O5—Sm2—O1079.94 (13)
C5—C6—H6118.7O4—Sm2—O10150.81 (12)
C7—C6—H6118.7O5—Sm2—O1991.39 (14)
C2—C7—C6119.3 (6)O4—Sm2—O1983.42 (12)
C2—C7—H7120.3O10—Sm2—O1973.13 (11)
C6—C7—H7120.3O5—Sm2—O1491.41 (16)
C5—C8—H8A109.5O4—Sm2—O14120.44 (12)
C5—C8—H8B109.5O10—Sm2—O1484.06 (12)
H8A—C8—H8B109.5O19—Sm2—O14156.14 (12)
C5—C8—H8C109.5O5—Sm2—O11157.21 (14)
H8A—C8—H8C109.5O4—Sm2—O11117.79 (13)
H8B—C8—H8C109.5O10—Sm2—O1177.34 (12)
O3—C9—O4119.7 (5)O19—Sm2—O1183.84 (14)
O3—C9—C10121.6 (5)O14—Sm2—O1184.44 (17)
O4—C9—C10118.7 (5)O5—Sm2—O12150.25 (13)
O3—C9—Sm358.3 (3)O4—Sm2—O1270.74 (12)
O4—C9—Sm361.8 (3)O10—Sm2—O12129.62 (12)
C10—C9—Sm3173.5 (4)O19—Sm2—O12100.05 (12)
C15—C10—C11117.4 (5)O14—Sm2—O1289.01 (14)
C15—C10—C9122.8 (5)O11—Sm2—O1252.31 (12)
C11—C10—C9119.7 (5)O5—Sm2—O1390.97 (13)
C12—C11—C10120.4 (6)O4—Sm2—O1369.12 (11)
C12—C11—H11119.8O10—Sm2—O13134.67 (11)
C10—C11—H11119.8O19—Sm2—O13151.98 (11)
C11—C12—C13121.3 (6)O14—Sm2—O1351.61 (12)
C11—C12—H12119.4O11—Sm2—O13103.67 (13)
C13—C12—H12119.4O12—Sm2—O1366.35 (11)
C14—C13—C12118.1 (6)O5—Sm2—C41174.76 (15)
C14—C13—C16121.7 (7)O4—Sm2—C4195.69 (14)
C12—C13—C16120.1 (7)O10—Sm2—C41102.81 (14)
C15—C14—C13121.0 (6)O19—Sm2—C4193.68 (14)
C15—C14—H14119.5O14—Sm2—C4184.48 (16)
C13—C14—H14119.5O11—Sm2—C4125.60 (13)
C14—C15—C10121.8 (6)O12—Sm2—C4126.83 (13)
C14—C15—H15119.1O13—Sm2—C4183.93 (13)
C10—C15—H15119.1O5—Sm2—C5792.23 (15)
C13—C16—H16A109.5O4—Sm2—C5795.44 (13)
C13—C16—H16B109.5O10—Sm2—C57109.06 (13)
H16A—C16—H16B109.5O19—Sm2—C57176.06 (13)
C13—C16—H16C109.5O14—Sm2—C5725.25 (13)
H16A—C16—H16C109.5O11—Sm2—C5793.40 (15)
H16B—C16—H16C109.5O12—Sm2—C5776.02 (14)
O6—C17—O5122.9 (5)O13—Sm2—C5726.38 (12)
O6—C17—C18119.5 (5)C41—Sm2—C5782.67 (15)
O5—C17—C18117.7 (5)O5—Sm2—Sm3110.45 (10)
C23—C18—C19118.3 (5)O4—Sm2—Sm342.28 (8)
C23—C18—C17120.5 (5)O10—Sm2—Sm3166.45 (8)
C19—C18—C17121.2 (5)O19—Sm2—Sm3114.11 (8)
C18—C19—C20120.4 (6)O14—Sm2—Sm386.94 (9)
C18—C19—H19119.8O11—Sm2—Sm391.74 (9)
C20—C19—H19119.8O12—Sm2—Sm339.86 (8)
C21—C20—C19120.8 (7)O13—Sm2—Sm339.90 (7)
C21—C20—H20119.6C41—Sm2—Sm366.16 (11)
C19—C20—H20119.6C57—Sm2—Sm363.07 (10)
C22—C21—C20117.9 (6)O5—Sm2—Sm169.64 (11)
C22—C21—C24120.7 (7)O4—Sm2—Sm1111.92 (8)
C20—C21—C24121.4 (7)O10—Sm2—Sm139.41 (8)
C21—C22—C23121.9 (6)O19—Sm2—Sm139.00 (8)
C21—C22—H22119.0O14—Sm2—Sm1121.50 (9)
C23—C22—H22119.0O11—Sm2—Sm193.49 (9)
C18—C23—C22120.6 (6)O12—Sm2—Sm1133.55 (8)
C18—C23—H23119.7O13—Sm2—Sm1159.97 (8)
C22—C23—H23119.7C41—Sm2—Sm1115.32 (11)
C21—C24—H24A109.5C57—Sm2—Sm1144.33 (10)
C21—C24—H24B109.5Sm3—Sm2—Sm1151.439 (9)
H24A—C24—H24B109.5O15—Sm3—O1382.56 (13)
C21—C24—H24C109.5O15—Sm3—O8ii85.66 (14)
H24A—C24—H24C109.5O13—Sm3—O8ii145.46 (12)
H24B—C24—H24C109.5O15—Sm3—O1279.03 (14)
O8—C25—O7119.3 (4)O13—Sm3—O1270.41 (12)
O8—C25—C26119.4 (5)O8ii—Sm3—O1275.52 (12)
O7—C25—C26121.3 (5)O15—Sm3—O2123.04 (14)
O8—C25—Sm3i56.5 (3)O13—Sm3—O278.08 (13)
O7—C25—Sm3i62.9 (2)O8ii—Sm3—O2134.44 (14)
C26—C25—Sm3i173.9 (3)O12—Sm3—O2138.73 (13)
C27—C26—C31118.6 (5)O15—Sm3—O3158.87 (14)
C27—C26—C25120.0 (5)O13—Sm3—O3117.52 (12)
C31—C26—C25121.4 (5)O8ii—Sm3—O373.96 (13)
C26—C27—C28120.7 (6)O12—Sm3—O3100.68 (13)
C26—C27—H27119.7O2—Sm3—O370.89 (14)
C28—C27—H27119.7O15—Sm3—O4142.51 (13)
C29—C28—C27121.0 (6)O13—Sm3—O469.06 (11)
C29—C28—H28119.5O8ii—Sm3—O4103.83 (12)
C27—C28—H28119.5O12—Sm3—O468.86 (12)
C28—C29—C30118.4 (5)O2—Sm3—O475.45 (12)
C28—C29—C32120.8 (6)O3—Sm3—O451.48 (11)
C30—C29—C32120.8 (6)O15—Sm3—O7ii80.64 (13)
C29—C30—C31120.7 (6)O13—Sm3—O7ii154.26 (11)
C29—C30—H30119.6O8ii—Sm3—O7ii51.94 (11)
C31—C30—H30119.6O12—Sm3—O7ii124.60 (11)
C26—C31—C30120.5 (5)O2—Sm3—O7ii95.00 (13)
C26—C31—H31119.7O3—Sm3—O7ii82.37 (11)
C30—C31—H31119.7O4—Sm3—O7ii133.68 (11)
C29—C32—H32A109.5O15—Sm3—O174.43 (13)
C29—C32—H32B109.5O13—Sm3—O187.99 (11)
H32A—C32—H32B109.5O8ii—Sm3—O1119.77 (11)
C29—C32—H32C109.5O12—Sm3—O1147.68 (12)
H32A—C32—H32C109.5O2—Sm3—O152.04 (12)
H32B—C32—H32C109.5O3—Sm3—O1110.73 (12)
O9—C33—O10119.1 (5)O4—Sm3—O1126.30 (11)
O9—C33—C34121.5 (5)O7ii—Sm3—O168.79 (10)
O10—C33—C34119.2 (5)O15—Sm3—C198.67 (15)
O9—C33—Sm157.9 (3)O13—Sm3—C179.82 (13)
O10—C33—Sm166.0 (3)O8ii—Sm3—C1134.21 (13)
C34—C33—Sm1153.8 (4)O12—Sm3—C1150.21 (13)
C35—C34—C39119.0 (6)O2—Sm3—C125.44 (13)
C35—C34—C33119.0 (5)O3—Sm3—C191.81 (14)
C39—C34—C33121.9 (5)O4—Sm3—C199.77 (14)
C34—C35—C36120.6 (7)O7ii—Sm3—C183.59 (12)
C34—C35—H35119.7O1—Sm3—C126.80 (13)
C36—C35—H35119.7O15—Sm3—C25ii83.55 (14)
C35—C36—C37121.0 (7)O13—Sm3—C25ii164.44 (13)
C35—C36—H36119.5O8ii—Sm3—C25ii25.50 (13)
C37—C36—H36119.5O12—Sm3—C25ii100.07 (14)
C38—C37—C36117.7 (6)O2—Sm3—C25ii115.64 (15)
C38—C37—C40121.4 (8)O3—Sm3—C25ii75.67 (13)
C36—C37—C40120.9 (8)O4—Sm3—C25ii119.95 (12)
C39—C38—C37121.8 (7)O7ii—Sm3—C25ii26.48 (12)
C39—C38—H38119.1O1—Sm3—C25ii94.98 (13)
C37—C38—H38119.1C1—Sm3—C25ii109.24 (14)
C38—C39—C34119.9 (6)O15—Sm3—C9165.08 (15)
C38—C39—H39120.1O13—Sm3—C993.31 (13)
C34—C39—H39120.1O8ii—Sm3—C989.84 (14)
C37—C40—H40A109.5O12—Sm3—C986.07 (14)
C37—C40—H40B109.5O2—Sm3—C969.55 (14)
H40A—C40—H40B109.5O3—Sm3—C925.23 (13)
C37—C40—H40C109.5O4—Sm3—C926.35 (12)
H40A—C40—H40C109.5O7ii—Sm3—C9107.60 (13)
H40B—C40—H40C109.5O1—Sm3—C9119.91 (13)
O11—C41—O12118.9 (5)C1—Sm3—C994.67 (15)
O11—C41—C42121.9 (5)C25ii—Sm3—C998.37 (14)
O12—C41—C42119.2 (5)O16i—Sm1—O677.16 (15)
O11—C41—Sm258.0 (3)O16i—Sm1—O797.47 (14)
O12—C41—Sm261.3 (3)O6—Sm1—O780.80 (13)
C42—C41—Sm2173.3 (4)O16i—Sm1—O2081.90 (16)
C47—C42—C43118.4 (5)O6—Sm1—O20120.15 (15)
C47—C42—C41122.0 (5)O7—Sm1—O20157.90 (12)
C43—C42—C41119.6 (5)O16i—Sm1—O1i78.74 (14)
C44—C43—C42120.3 (6)O6—Sm1—O1i142.47 (14)
C44—C43—H43119.9O7—Sm1—O1i74.30 (11)
C42—C43—H43119.9O20—Sm1—O1i83.98 (12)
C43—C44—C45121.6 (6)O16i—Sm1—O9152.02 (13)
C43—C44—H44119.2O6—Sm1—O9128.40 (13)
C45—C44—H44119.2O7—Sm1—O978.50 (13)
C44—C45—C46118.2 (6)O20—Sm1—O991.68 (15)
C44—C45—C48121.6 (7)O1i—Sm1—O973.50 (12)
C46—C45—C48120.2 (7)O16i—Sm1—O19106.14 (14)
C47—C46—C45120.6 (6)O6—Sm1—O1982.10 (14)
C47—C46—H46119.7O7—Sm1—O19146.82 (11)
C45—C46—H46119.7O20—Sm1—O1951.44 (11)
C42—C47—C46120.9 (6)O1i—Sm1—O19132.51 (11)
C42—C47—H47119.6O9—Sm1—O1990.38 (12)
C46—C47—H47119.6O16i—Sm1—O10155.98 (13)
C45—C48—H48A109.5O6—Sm1—O1079.20 (13)
C45—C48—H48B109.5O7—Sm1—O1082.80 (11)
H48A—C48—H48B109.5O20—Sm1—O10106.72 (12)
C45—C48—H48C109.5O1i—Sm1—O10123.81 (11)
H48A—C48—H48C109.5O9—Sm1—O1051.72 (11)
H48B—C48—H48C109.5O19—Sm1—O1066.16 (10)
O16—C49—O15122.8 (5)O16i—Sm1—C33170.75 (15)
O16—C49—C50118.0 (5)O6—Sm1—C33102.65 (15)
O15—C49—C50119.1 (5)O7—Sm1—C3373.46 (13)
C55—C50—C51119.8 (5)O20—Sm1—C33105.77 (15)
C55—C50—C49119.6 (5)O1i—Sm1—C3396.70 (14)
C51—C50—C49120.5 (5)O9—Sm1—C3325.92 (13)
C50—C51—C52118.3 (6)O19—Sm1—C3382.90 (13)
C50—C51—H51120.8O10—Sm1—C3327.13 (12)
C52—C51—H51120.8O16i—Sm1—C6594.67 (15)
C53—C52—C51122.2 (6)O6—Sm1—C65102.50 (15)
C53—C52—H52118.9O7—Sm1—C65167.85 (13)
C51—C52—H52118.9O20—Sm1—C6525.20 (13)
C52—C53—C54118.3 (6)O1i—Sm1—C65107.76 (13)
C52—C53—C56120.7 (7)O9—Sm1—C6590.52 (14)
C54—C53—C56121.0 (7)O19—Sm1—C6526.25 (12)
C53—C54—C55121.3 (6)O10—Sm1—C6586.33 (12)
C53—C54—H54119.4C33—Sm1—C6594.39 (14)
C55—C54—H54119.4O16i—Sm1—Sm3i73.87 (11)
C54—C55—C50120.1 (6)O6—Sm1—Sm3i105.54 (11)
C54—C55—H55120.0O7—Sm1—Sm3i39.39 (8)
C50—C55—H55120.0O20—Sm1—Sm3i121.18 (9)
C53—C56—H56A109.5O1i—Sm1—Sm3i39.50 (8)
C53—C56—H56B109.5O9—Sm1—Sm3i86.66 (9)
H56A—C56—H56B109.5O19—Sm1—Sm3i172.01 (8)
C53—C56—H56C109.5O10—Sm1—Sm3i117.04 (7)
H56A—C56—H56C109.5C33—Sm1—Sm3i97.46 (10)
H56B—C56—H56C109.5C65—Sm1—Sm3i146.22 (10)
O14—C57—O13119.8 (5)O16i—Sm1—Sm2126.90 (11)
O14—C57—C58120.2 (5)O6—Sm1—Sm265.48 (11)
O13—C57—C58120.0 (5)O7—Sm1—Sm2111.45 (8)
O14—C57—Sm255.1 (3)O20—Sm1—Sm285.62 (9)
O13—C57—Sm264.8 (3)O1i—Sm1—Sm2150.46 (9)
C58—C57—Sm2174.3 (4)O9—Sm1—Sm279.27 (9)
C59—C58—C63118.7 (5)O19—Sm1—Sm235.38 (7)
C59—C58—C57119.7 (5)O10—Sm1—Sm235.40 (7)
C63—C58—C57121.5 (5)C33—Sm1—Sm259.90 (10)
C60—C59—C58120.7 (6)C65—Sm1—Sm260.73 (10)
C60—C59—H59119.6Sm3i—Sm1—Sm2150.230 (8)
C58—C59—H59119.6C1—O1—Sm1ii140.1 (3)
C59—C60—C61120.6 (6)C1—O1—Sm390.1 (3)
C59—C60—H60119.7Sm1ii—O1—Sm3103.95 (12)
C61—C60—H60119.7C1—O2—Sm397.6 (3)
C62—C61—C60118.8 (5)C9—O3—Sm396.5 (3)
C62—C61—C64120.5 (6)C9—O4—Sm2160.7 (3)
C60—C61—C64120.7 (6)C9—O4—Sm391.9 (3)
C63—C62—C61121.4 (6)Sm2—O4—Sm399.26 (12)
C63—C62—H62119.3C17—O5—Sm2137.5 (4)
C61—C62—H62119.3C17—O6—Sm1142.2 (4)
C62—C63—C58119.7 (5)C25—O7—Sm1145.9 (3)
C62—C63—H63120.2C25—O7—Sm3i90.6 (3)
C58—C63—H63120.2Sm1—O7—Sm3i104.23 (11)
C61—C64—H64A109.5C25—O8—Sm3i98.0 (3)
C61—C64—H64B109.5C33—O9—Sm196.2 (3)
H64A—C64—H64B109.5C33—O10—Sm2146.3 (3)
C61—C64—H64C109.5C33—O10—Sm186.8 (3)
H64A—C64—H64C109.5Sm2—O10—Sm1105.19 (12)
H64B—C64—H64C109.5C41—O11—Sm296.4 (3)
O20—C65—O19118.1 (4)C41—O12—Sm3162.5 (4)
O20—C65—C66120.6 (5)C41—O12—Sm291.9 (3)
O19—C65—C66121.2 (4)Sm3—O12—Sm298.76 (12)
O20—C65—Sm154.8 (3)C57—O13—Sm3145.0 (3)
O19—C65—Sm163.4 (2)C57—O13—Sm288.8 (3)
C66—C65—Sm1174.9 (4)Sm3—O13—Sm296.52 (11)
C71—C66—C67117.6 (5)C57—O14—Sm299.7 (3)
C71—C66—C65122.0 (5)C49—O15—Sm3146.8 (4)
C67—C66—C65120.3 (5)C49—O16—Sm1ii129.5 (4)
C68—C67—C66121.2 (6)C65—O19—Sm2155.4 (3)
C68—C67—H67119.4C65—O19—Sm190.4 (3)
C66—C67—H67119.4Sm2—O19—Sm1105.62 (12)
C67—C68—C69121.2 (6)C65—O20—Sm1100.0 (3)
Symmetry codes: (i) −x+1/2, y+1/2, −z+1/2; (ii) −x+1/2, y−1/2, −z+1/2.
Acknowledgements top

The author acknowledges South China Normal University for supporting this work.

references
References top

Bruker (2004). APEX2 and SAINT. Bruker AXS Inc, Madison, Wisconsin, USA.

Jin, Q.-H., Li, X., Zou, Y.-Q. & Yu, K.-B. (2001). Acta Cryst. C57, 676–677.

Li, X., Zhang, Z.-Y., Wang, D.-Y., Song, H.-B. & Zou, Y.-Q. (2005). Acta Cryst. C61, m81–m83.

Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.

Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122.