Tris(2,6-di-tert-butyl-4-methyl­phenol­ato-O)(tri­phenyl­phosphine oxide-O)samarium(III)

In the title complex, [Sm(C₁₅H₂₃O)₃(C₁₈H₁₅OP)], the central metal atom is coordinated by three O atoms of the aryl­oxo ligands and by one O atom of the tri­phenyl­phosphine oxide mol­ecule resulting in a distorted tetrahedral geometry. The Sm-O_Ar distances (Ar is aryl) range from 2.122 (2) to 2.190 (2) Å and the Sm-O_PPh3 bond length is 2.306 (2) Å.

Computing details

Data collection: XSCANS (Siemens, 1994); cell refinement: XSCANS; data reduction: SHELXTL (Siemens, 1994); program(s) used to solve structure: SHELXS86 (Sheldrick, 1990); program(s) used to refine structure: SHELXL93 (Sheldrick, 1993); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Tris(2,6-di-tert-butyl-4-methylphenoxo-) (triphenylphosphine oxide) samarium

Crystal data

[Sm(C15H23)3(C18H15OP)]	Dx = 1.231 Mg m^−3
Mr = 1086.62	Melting point: not measured K
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 11.682 (2) Å	Cell parameters from 38 reflections
b = 38.168 (6) Å	θ = 3.0–16.5°
c = 14.245 (2) Å	µ = 1.07 mm^−1
β = 112.63 (1)°	T = 297 K
V = 5862.5 (16) Å^3	Prismatic, yellow
Z = 4	0.50 × 0.40 × 0.24 mm
F(000) = 2284

Data collection

Siemens P4 diffractometer	6845 reflections with I > 2σ(I)
Radiation source: normal-focus sealed tube	Rint = 0.025
Graphite monochromator	θmax = 25°, θmin = 1.6°
ω scans	h = 0→13
Absorption correction: ψ scan (North et al., 1968)	k = 0→45
Tmin = 0.851, Tmax = 0.984	l = −16→15
11426 measured reflections	3 standard reflections every 97 reflections
10332 independent reflections	intensity decay: 2.9%

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.033	H-atom parameters not refined
wR(F^2) = 0.057	w = 1/[σ^2(Fo^2) + (0.0246P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.85	(Δ/σ)max = −0.006
10320 reflections	Δρmax = 0.31 e Å^−3
644 parameters	Δρmin = −0.31 e Å^−3
0 restraints	Extinction correction: SHELXL93, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.00027 (3)

Special details

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 on F² for ALL reflections except for 12 with very negative F² or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The observed criterion 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 (Ų)

	x	y	z	Uiso*/Ueq
Sm	0.09691 (2)	0.872426 (4)	0.224652 (13)	0.03454 (6)
P	−0.25271 (8)	0.87986 (3)	0.08611 (7)	0.0413 (2)
O1	−0.1128 (2)	0.87910 (6)	0.1321 (2)	0.0451 (6)
O2	0.0713 (2)	0.85870 (6)	0.3626 (2)	0.0384 (6)
O3	0.1332 (2)	0.84594 (6)	0.1026 (2)	0.0404 (6)
O4	0.2317 (2)	0.91218 (5)	0.2823 (2)	0.0398 (6)
C1	−0.3172 (3)	0.84788 (8)	0.1427 (2)	0.0369 (8)
C2	−0.2486 (3)	0.83678 (9)	0.2415 (3)	0.0482 (10)
H2	−0.1705	0.84619	0.2774	0.058*
C3	−0.2967 (4)	0.81173 (10)	0.2865 (3)	0.0572 (11)
H3	−0.2500	0.80407	0.3521	0.069*
C4	−0.4126 (4)	0.79813 (10)	0.2348 (3)	0.0582 (11)
H4	−0.4444	0.78133	0.2655	0.070*
C5	−0.4817 (4)	0.80929 (11)	0.1381 (3)	0.0618 (12)
H5	−0.5607	0.80019	0.1034	0.074*
C6	−0.4346 (3)	0.83390 (10)	0.0923 (3)	0.0532 (10)
H6	−0.4821	0.84128	0.0265	0.064*
C7	−0.3117 (3)	0.92190 (10)	0.1000 (3)	0.0450 (9)
C8	−0.3896 (3)	0.92708 (10)	0.1507 (3)	0.0560 (11)
H8	−0.4164	0.90793	0.1771	0.067*
C9	−0.4284 (4)	0.96011 (13)	0.1627 (3)	0.0718 (13)
H9	−0.4805	0.96319	0.1977	0.086*
C10	−0.3911 (5)	0.98813 (12)	0.1240 (4)	0.089 (2)
H10	−0.4177	1.01047	0.1322	0.106*
C11	−0.3150 (5)	0.98367 (13)	0.0734 (4)	0.098 (2)
H11	−0.2895	1.00310	0.0471	0.117*
C12	−0.2749 (4)	0.95079 (12)	0.0603 (3)	0.0746 (13)
H12	−0.2233	0.94805	0.0248	0.089*
C13	−0.3107 (3)	0.87011 (11)	−0.0472 (2)	0.0525 (10)
C14	−0.4185 (5)	0.88375 (14)	−0.1156 (3)	0.100 (2)
H14	−0.4622	0.90033	−0.0947	0.120*
C15	−0.4633 (6)	0.8728 (2)	−0.2170 (4)	0.147 (3)
H15	−0.5361	0.8822	−0.2643	0.177*
C16	−0.3989 (7)	0.8481 (2)	−0.2456 (4)	0.142 (3)
H16	−0.4287	0.8409	−0.3132	0.170*
C17	−0.2948 (6)	0.83391 (14)	−0.1800 (4)	0.104 (2)
H17	−0.2532	0.81691	−0.2014	0.125*
C18	−0.2490 (4)	0.84483 (12)	−0.0790 (3)	0.0743 (13)
H18	−0.1764	0.83503	−0.0326	0.089*
C19	0.0429 (3)	0.85052 (9)	0.4441 (3)	0.0391 (9)
C20	0.0518 (3)	0.81524 (10)	0.4781 (3)	0.0451 (9)
C21	0.0116 (3)	0.80749 (11)	0.5561 (3)	0.0581 (11)
H21	0.0157	0.78436	0.5777	0.070*
C22	−0.0335 (4)	0.83227 (12)	0.6026 (3)	0.0586 (11)
C23	−0.0351 (3)	0.86650 (11)	0.5719 (3)	0.0529 (10)
H23	−0.0628	0.88362	0.6046	0.063*
C24	0.0023 (3)	0.87688 (10)	0.4949 (2)	0.0425 (9)
C25	0.1055 (4)	0.78608 (10)	0.4329 (3)	0.0543 (10)
C26	0.2387 (4)	0.79525 (11)	0.4454 (3)	0.0715 (13)
H26A	0.2719 (8)	0.7766 (3)	0.4182 (16)	0.086*
H26B	0.2891 (6)	0.7982 (6)	0.5163 (3)	0.086*
H26C	0.2383 (4)	0.8166 (3)	0.4097 (15)	0.086*
C27	0.0232 (4)	0.78020 (10)	0.3207 (3)	0.0625 (11)
H27A	0.0511 (13)	0.7598 (3)	0.2963 (5)	0.075*
H27B	0.0279 (16)	0.8003 (3)	0.2818 (4)	0.075*
H27C	−0.0611 (5)	0.7768 (6)	0.3139 (4)	0.075*
C28	0.1115 (4)	0.75068 (10)	0.4860 (3)	0.0853 (15)
H28A	0.1686 (18)	0.7523 (2)	0.5555 (6)	0.102*
H28B	0.139 (2)	0.7329 (2)	0.4518 (12)	0.102*
H28C	0.0306 (6)	0.7448 (3)	0.4838 (17)	0.102*
C29	−0.0010 (3)	0.91599 (10)	0.4685 (3)	0.0464 (9)
C30	−0.0400 (4)	0.93941 (10)	0.5391 (3)	0.0701 (13)
H30A	−0.1203 (10)	0.9323 (4)	0.5359 (14)	0.084*
H30B	−0.044 (2)	0.96338 (12)	0.5178 (11)	0.084*
H30C	0.0193 (12)	0.9372 (5)	0.6077 (4)	0.084*
C31	0.1276 (3)	0.92818 (10)	0.4794 (3)	0.0622 (12)
H31A	0.1513 (9)	0.9164 (4)	0.4301 (11)	0.075*
H31B	0.1862 (5)	0.9228 (5)	0.5466 (6)	0.075*
H31C	0.1264 (6)	0.95302 (13)	0.4685 (17)	0.075*
C32	−0.0959 (3)	0.92307 (10)	0.3607 (3)	0.0584 (11)
H32A	−0.1768 (5)	0.9161 (5)	0.3560 (5)	0.070*
H32B	−0.0738 (12)	0.9100 (5)	0.3126 (3)	0.070*
H32C	−0.0965 (15)	0.94762 (13)	0.3459 (7)	0.070*
C33	−0.0778 (4)	0.82276 (12)	0.6867 (3)	0.0785 (14)
H33A	−0.0341 (17)	0.8366 (5)	0.7459 (7)	0.094*
H33B	−0.062 (2)	0.7984 (2)	0.7032 (13)	0.094*
H33C	−0.1652 (6)	0.8273 (6)	0.6641 (8)	0.094*
C34	0.1609 (3)	0.83338 (9)	0.0244 (2)	0.0381 (8)
C35	0.1848 (3)	0.85694 (9)	−0.0437 (3)	0.0396 (9)
C36	0.2257 (3)	0.84311 (10)	−0.1157 (3)	0.0491 (10)
H36	0.2440	0.85854	−0.1585	0.059*
C37	0.2404 (3)	0.80779 (10)	−0.1268 (3)	0.0496 (10)
C38	0.2080 (3)	0.78560 (10)	−0.0656 (3)	0.0495 (10)
H38	0.2140	0.76159	−0.0740	0.059*
C39	0.1666 (3)	0.79725 (9)	0.0086 (3)	0.0416 (9)
C40	0.1668 (4)	0.89653 (10)	−0.0405 (3)	0.0492 (10)
C41	0.0357 (3)	0.90493 (10)	−0.0490 (3)	0.0636 (12)
H41A	0.0206 (8)	0.8937 (5)	0.0054 (10)	0.076*
H41B	−0.0229 (4)	0.8966 (5)	−0.1131 (8)	0.076*
H41C	0.0267 (7)	0.92981 (11)	−0.0448 (17)	0.076*
C42	0.2667 (4)	0.91160 (9)	0.0560 (3)	0.0610 (12)
H42A	0.2621 (14)	0.9003 (4)	0.1146 (3)	0.073*
H42B	0.2535 (12)	0.93630 (14)	0.0596 (9)	0.073*
H42C	0.3471 (4)	0.9077 (5)	0.0544 (8)	0.073*
C43	0.1822 (4)	0.91553 (10)	−0.1308 (3)	0.0781 (14)
H43A	0.162 (2)	0.9399 (2)	−0.1298 (11)	0.094*
H43B	0.1277 (17)	0.9052 (4)	−0.1935 (3)	0.094*
H43C	0.2664 (7)	0.9134 (6)	−0.1252 (10)	0.094*
C44	0.1300 (4)	0.76993 (9)	0.0717 (3)	0.0515 (10)
C45	0.1277 (4)	0.73210 (10)	0.0319 (3)	0.0839 (15)
H45A	0.102 (2)	0.71626 (13)	0.0723 (13)	0.101*
H45B	0.2092 (7)	0.7258 (3)	0.0365 (18)	0.101*
H45C	0.0707 (18)	0.7308 (2)	−0.0377 (7)	0.101*
C46	−0.0019 (3)	0.77717 (10)	0.0655 (3)	0.0642 (12)
H46A	−0.0241 (8)	0.7600 (4)	0.1048 (14)	0.077*
H46B	−0.0590 (4)	0.7760 (6)	−0.0041 (3)	0.077*
H46C	−0.0053 (6)	0.8001 (2)	0.0920 (16)	0.077*
C47	0.2251 (3)	0.77073 (10)	0.1825 (3)	0.0639 (12)
H47A	0.2011 (12)	0.7542 (4)	0.2224 (5)	0.077*
H47B	0.2278 (15)	0.7938 (2)	0.2100 (6)	0.077*
H47C	0.3056 (5)	0.7647 (6)	0.1842 (3)	0.077*
C48	0.2874 (4)	0.79479 (11)	−0.2059 (3)	0.0729 (13)
H48A	0.3758 (5)	0.7976 (6)	−0.1809 (8)	0.088*
H48B	0.2495 (17)	0.8081 (4)	−0.2674 (7)	0.088*
H48C	0.2667 (19)	0.7705 (2)	−0.2197 (13)	0.088*
C49	0.3221 (3)	0.93683 (8)	0.3137 (2)	0.0340 (8)
C50	0.2960 (3)	0.97210 (9)	0.2874 (2)	0.0402 (9)
C51	0.3944 (4)	0.99589 (9)	0.3219 (3)	0.0515 (10)
H51	0.3776	1.01939	0.3050	0.062*
C52	0.5139 (4)	0.98655 (11)	0.3792 (3)	0.0544 (11)
C53	0.5367 (3)	0.95182 (10)	0.4054 (3)	0.0502 (10)
H53	0.6174	0.94511	0.4452	0.060*
C54	0.4452 (3)	0.92636 (9)	0.3751 (2)	0.0381 (8)
C55	0.1676 (4)	0.98845 (10)	0.2262 (3)	0.0524 (10)
C56	0.0584 (4)	0.96285 (12)	0.1831 (4)	0.091 (2)
H56A	−0.0157 (6)	0.97561 (14)	0.1445 (18)	0.110*
H56B	0.0470 (16)	0.9508 (5)	0.2380 (4)	0.110*
H56C	0.0755 (12)	0.9461 (5)	0.1398 (17)	0.110*
C57	0.1349 (4)	1.01477 (12)	0.2914 (3)	0.101 (2)
H57A	0.125 (3)	1.0029 (2)	0.3470 (13)	0.121*
H57B	0.0589 (15)	1.0264 (6)	0.2511 (7)	0.121*
H57C	0.2002 (13)	1.0317 (5)	0.3173 (18)	0.121*
C58	0.1712 (5)	1.00694 (12)	0.1315 (3)	0.092 (2)
H58A	0.0898 (7)	1.0153 (6)	0.0904 (11)	0.111*
H58B	0.198 (3)	0.9907 (2)	0.0929 (11)	0.111*
H58C	0.2277 (19)	1.0264 (4)	0.1521 (3)	0.111*
C59	0.4774 (3)	0.88853 (10)	0.4125 (3)	0.0489 (10)
C60	0.6175 (3)	0.88329 (12)	0.4739 (3)	0.090 (2)
H60A	0.6439 (6)	0.8981 (5)	0.5329 (11)	0.108*
H60B	0.6625 (4)	0.8892 (7)	0.4322 (8)	0.108*
H60C	0.6331 (5)	0.8593 (2)	0.4948 (18)	0.108*
C61	0.4418 (4)	0.86196 (10)	0.3242 (3)	0.0718 (13)
H61A	0.4902 (16)	0.8664 (4)	0.2841 (11)	0.086*
H61B	0.3553 (6)	0.8643 (4)	0.2823 (11)	0.086*
H61C	0.458 (2)	0.83862 (10)	0.3512 (3)	0.086*
C62	0.4128 (3)	0.87902 (10)	0.4844 (3)	0.0653 (12)
H62A	0.3246 (4)	0.8811 (6)	0.4490 (6)	0.078*
H62B	0.4401 (16)	0.8946 (4)	0.5417 (9)	0.078*
H62C	0.4331 (17)	0.8554 (2)	0.5077 (14)	0.078*
C63	0.6179 (4)	1.01321 (11)	0.4133 (3)	0.0819 (15)
H63A	0.5952 (10)	1.0330 (3)	0.3683 (12)	0.098*
H63B	0.6920 (7)	1.0028 (2)	0.4121 (18)	0.098*
H63C	0.6323 (16)	1.0208 (5)	0.4813 (8)	0.098*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sm	0.03159 (9)	0.03243 (9)	0.04039 (10)	−0.00285 (11)	0.01473 (7)	−0.00313 (11)
P	0.0342 (5)	0.0502 (7)	0.0393 (5)	0.0025 (5)	0.0138 (4)	0.0023 (5)
O1	0.0354 (13)	0.054 (2)	0.0456 (14)	0.0031 (12)	0.0156 (11)	0.0025 (12)
O2	0.0381 (14)	0.0378 (13)	0.0415 (14)	0.0001 (11)	0.0177 (12)	0.0010 (11)
O3	0.0407 (14)	0.0383 (14)	0.0428 (14)	−0.0002 (11)	0.0168 (12)	−0.0053 (11)
O4	0.0372 (13)	0.0370 (14)	0.0439 (14)	−0.0072 (11)	0.0140 (11)	−0.0038 (11)
C1	0.037 (2)	0.035 (2)	0.040 (2)	0.000 (2)	0.015 (2)	−0.002 (2)
C2	0.040 (2)	0.050 (2)	0.052 (2)	−0.003 (2)	0.013 (2)	0.004 (2)
C3	0.050 (3)	0.061 (3)	0.060 (3)	0.006 (2)	0.021 (2)	0.016 (2)
C4	0.064 (3)	0.049 (2)	0.075 (3)	−0.002 (2)	0.042 (2)	0.005 (2)
C5	0.051 (3)	0.068 (3)	0.069 (3)	−0.026 (2)	0.026 (2)	−0.018 (2)
C6	0.046 (2)	0.067 (3)	0.042 (2)	−0.002 (2)	0.011 (2)	−0.003 (2)
C7	0.037 (2)	0.051 (2)	0.044 (2)	0.005 (2)	0.012 (2)	0.006 (2)
C8	0.061 (3)	0.056 (3)	0.054 (3)	0.008 (2)	0.025 (2)	0.003 (2)
C9	0.073 (3)	0.079 (4)	0.066 (3)	0.025 (3)	0.030 (3)	−0.002 (3)
C10	0.105 (4)	0.051 (3)	0.112 (4)	0.024 (3)	0.043 (4)	0.007 (3)
C11	0.111 (5)	0.054 (3)	0.143 (5)	0.006 (3)	0.065 (4)	0.027 (3)
C12	0.076 (3)	0.061 (3)	0.104 (4)	0.006 (3)	0.054 (3)	0.014 (3)
C13	0.050 (2)	0.071 (3)	0.036 (2)	0.005 (2)	0.017 (2)	0.005 (2)
C14	0.095 (4)	0.138 (5)	0.051 (3)	0.041 (4)	0.009 (3)	0.006 (3)
C15	0.148 (6)	0.215 (8)	0.043 (3)	0.059 (6)	−0.003 (3)	0.006 (4)
C16	0.194 (8)	0.175 (7)	0.039 (4)	0.025 (6)	0.026 (4)	−0.014 (4)
C17	0.154 (6)	0.113 (5)	0.060 (3)	0.013 (4)	0.057 (4)	−0.010 (3)
C18	0.091 (4)	0.079 (3)	0.054 (3)	0.006 (3)	0.030 (3)	0.001 (2)
C19	0.029 (2)	0.046 (2)	0.038 (2)	−0.007 (2)	0.009 (2)	0.000 (2)
C20	0.042 (2)	0.049 (2)	0.042 (2)	−0.005 (2)	0.014 (2)	0.003 (2)
C21	0.054 (3)	0.064 (3)	0.052 (3)	−0.013 (2)	0.016 (2)	0.013 (2)
C22	0.054 (3)	0.083 (3)	0.040 (2)	−0.015 (2)	0.019 (2)	0.000 (2)
C23	0.042 (2)	0.072 (3)	0.044 (2)	−0.008 (2)	0.015 (2)	−0.010 (2)
C24	0.030 (2)	0.053 (2)	0.042 (2)	−0.005 (2)	0.011 (2)	−0.004 (2)
C25	0.062 (3)	0.040 (2)	0.062 (3)	0.002 (2)	0.025 (2)	0.009 (2)
C26	0.058 (3)	0.061 (3)	0.090 (3)	0.017 (2)	0.022 (3)	0.008 (2)
C27	0.069 (3)	0.051 (3)	0.075 (3)	−0.007 (2)	0.036 (2)	−0.002 (2)
C28	0.114 (4)	0.050 (3)	0.096 (4)	0.010 (3)	0.044 (3)	0.018 (3)
C29	0.046 (2)	0.048 (2)	0.046 (2)	−0.002 (2)	0.018 (2)	−0.010 (2)
C30	0.084 (3)	0.065 (3)	0.069 (3)	−0.001 (3)	0.038 (3)	−0.017 (2)
C31	0.060 (3)	0.051 (3)	0.074 (3)	−0.013 (2)	0.024 (2)	−0.014 (2)
C32	0.057 (3)	0.055 (3)	0.061 (3)	0.006 (2)	0.020 (2)	−0.001 (2)
C33	0.078 (3)	0.108 (4)	0.057 (3)	−0.025 (3)	0.034 (3)	0.005 (3)
C34	0.030 (2)	0.042 (2)	0.040 (2)	0.003 (2)	0.010 (2)	−0.008 (2)
C35	0.035 (2)	0.038 (2)	0.039 (2)	0.003 (2)	0.007 (2)	−0.002 (2)
C36	0.057 (3)	0.048 (2)	0.044 (2)	0.005 (2)	0.021 (2)	0.004 (2)
C37	0.051 (2)	0.053 (3)	0.043 (2)	0.010 (2)	0.016 (2)	−0.009 (2)
C38	0.054 (2)	0.038 (2)	0.051 (2)	0.009 (2)	0.014 (2)	−0.009 (2)
C39	0.042 (2)	0.038 (2)	0.042 (2)	0.001 (2)	0.013 (2)	−0.001 (2)
C40	0.062 (3)	0.037 (2)	0.054 (3)	0.004 (2)	0.027 (2)	0.001 (2)
C41	0.066 (3)	0.050 (3)	0.069 (3)	0.020 (2)	0.019 (2)	0.006 (2)
C42	0.076 (3)	0.040 (2)	0.075 (3)	−0.014 (2)	0.037 (3)	−0.014 (2)
C43	0.125 (4)	0.039 (2)	0.080 (3)	0.010 (3)	0.050 (3)	0.012 (2)
C44	0.055 (3)	0.040 (2)	0.057 (3)	−0.002 (2)	0.018 (2)	−0.004 (2)
C45	0.126 (4)	0.039 (3)	0.095 (4)	−0.009 (3)	0.051 (3)	−0.002 (2)
C46	0.056 (3)	0.058 (3)	0.074 (3)	−0.017 (2)	0.019 (2)	−0.004 (2)
C47	0.064 (3)	0.061 (3)	0.068 (3)	0.005 (2)	0.027 (2)	0.019 (2)
C48	0.087 (3)	0.073 (3)	0.063 (3)	0.021 (3)	0.033 (3)	−0.009 (2)
C49	0.036 (2)	0.035 (2)	0.033 (2)	−0.009 (2)	0.016 (2)	−0.008 (2)
C50	0.048 (2)	0.036 (2)	0.041 (2)	0.000 (2)	0.022 (2)	−0.002 (2)
C51	0.073 (3)	0.035 (2)	0.056 (2)	−0.006 (2)	0.035 (2)	−0.005 (2)
C52	0.056 (3)	0.054 (3)	0.057 (3)	−0.028 (2)	0.026 (2)	−0.016 (2)
C53	0.038 (2)	0.060 (3)	0.050 (2)	−0.009 (2)	0.014 (2)	−0.006 (2)
C54	0.036 (2)	0.041 (2)	0.038 (2)	−0.005 (2)	0.015 (2)	−0.002 (2)
C55	0.059 (3)	0.045 (2)	0.057 (3)	0.011 (2)	0.026 (2)	0.009 (2)
C56	0.055 (3)	0.087 (4)	0.113 (4)	0.028 (3)	0.012 (3)	0.011 (3)
C57	0.100 (4)	0.112 (4)	0.084 (4)	0.053 (3)	0.028 (3)	−0.021 (3)
C58	0.117 (4)	0.083 (4)	0.078 (3)	0.031 (3)	0.039 (3)	0.025 (3)
C59	0.036 (2)	0.054 (2)	0.054 (2)	0.007 (2)	0.014 (2)	0.009 (2)
C60	0.046 (3)	0.092 (4)	0.116 (4)	0.013 (3)	0.015 (3)	0.029 (3)
C61	0.080 (3)	0.050 (3)	0.088 (3)	0.017 (2)	0.035 (3)	0.004 (2)
C62	0.063 (3)	0.069 (3)	0.061 (3)	0.006 (2)	0.021 (2)	0.015 (2)
C63	0.081 (3)	0.075 (3)	0.090 (4)	−0.042 (3)	0.033 (3)	−0.020 (3)

Geometric parameters (Å, º)

Sm—O4	2.112 (2)	C24—C29	1.536 (5)
Sm—O2	2.163 (2)	C25—C27	1.531 (5)
Sm—O3	2.190 (2)	C25—C28	1.537 (5)
Sm—O1	2.306 (2)	C25—C26	1.537 (5)
P—O1	1.509 (2)	C29—C31	1.522 (5)
P—C1	1.782 (3)	C29—C32	1.534 (4)
P—C7	1.787 (4)	C29—C30	1.540 (5)
P—C13	1.792 (3)	C34—C39	1.403 (4)
O2—C19	1.361 (4)	C34—C35	1.428 (5)
O3—C34	1.360 (4)	C35—C36	1.391 (5)
O4—C49	1.355 (3)	C35—C40	1.529 (5)
C1—C6	1.387 (4)	C36—C37	1.376 (5)
C1—C2	1.391 (4)	C37—C38	1.369 (5)
C2—C3	1.384 (5)	C37—C48	1.515 (5)
C3—C4	1.370 (5)	C38—C39	1.393 (5)
C4—C5	1.370 (5)	C39—C44	1.541 (5)
C5—C6	1.374 (5)	C40—C41	1.524 (5)
C7—C8	1.376 (5)	C40—C42	1.533 (5)
C7—C12	1.382 (5)	C40—C43	1.546 (5)
C8—C9	1.372 (5)	C44—C46	1.535 (5)
C9—C10	1.350 (6)	C44—C47	1.542 (5)
C10—C11	1.354 (6)	C44—C45	1.547 (5)
C11—C12	1.378 (6)	C49—C50	1.399 (4)
C13—C14	1.365 (5)	C49—C54	1.423 (4)
C13—C18	1.381 (5)	C50—C51	1.398 (5)
C14—C15	1.399 (6)	C50—C55	1.547 (5)
C15—C16	1.362 (8)	C51—C52	1.365 (5)
C16—C17	1.330 (7)	C52—C53	1.375 (5)
C17—C18	1.392 (6)	C52—C63	1.514 (5)
C19—C20	1.421 (5)	C53—C54	1.385 (4)
C19—C24	1.423 (5)	C54—C59	1.535 (5)
C20—C21	1.395 (5)	C55—C57	1.513 (5)
C20—C25	1.535 (5)	C55—C56	1.536 (5)
C21—C22	1.371 (5)	C55—C58	1.537 (5)
C22—C23	1.376 (5)	C59—C62	1.531 (5)
C22—C33	1.520 (5)	C59—C61	1.543 (5)
C23—C24	1.386 (5)	C59—C60	1.544 (5)
O4—Sm—O2	99.42 (8)	C28—C25—C26	106.9 (3)
O4—Sm—O3	107.30 (8)	C31—C29—C32	110.7 (3)
O2—Sm—O3	138.29 (8)	C31—C29—C24	109.9 (3)
O4—Sm—O1	127.73 (8)	C32—C29—C24	110.9 (3)
O2—Sm—O1	93.36 (8)	C31—C29—C30	106.5 (3)
O3—Sm—O1	94.86 (8)	C32—C29—C30	105.7 (3)
O1—P—C1	111.49 (15)	C24—C29—C30	113.0 (3)
O1—P—C7	111.6 (2)	O3—C34—C39	121.3 (3)
C1—P—C7	108.4 (2)	O3—C34—C35	120.3 (3)
O1—P—C13	111.12 (15)	C39—C34—C35	118.4 (3)
C1—P—C13	106.5 (2)	C36—C35—C34	118.3 (3)
C7—P—C13	107.4 (2)	C36—C35—C40	119.1 (3)
P—O1—Sm	170.06 (14)	C34—C35—C40	122.5 (3)
C19—O2—Sm	174.3 (2)	C37—C36—C35	123.4 (4)
C34—O3—Sm	172.9 (2)	C38—C37—C36	117.1 (3)
C49—O4—Sm	175.3 (2)	C38—C37—C48	122.6 (4)
C6—C1—C2	118.5 (3)	C36—C37—C48	120.2 (4)
C6—C1—P	122.3 (3)	C37—C38—C39	123.2 (3)
C2—C1—P	119.2 (3)	C38—C39—C34	119.2 (3)
C3—C2—C1	120.0 (3)	C38—C39—C44	118.8 (3)
C4—C3—C2	120.4 (4)	C34—C39—C44	122.0 (3)
C5—C4—C3	120.0 (4)	C41—C40—C35	110.5 (3)
C4—C5—C6	120.1 (4)	C41—C40—C42	112.8 (3)
C5—C6—C1	120.9 (4)	C35—C40—C42	109.4 (3)
C8—C7—C12	118.2 (4)	C41—C40—C43	105.7 (3)
C8—C7—P	123.3 (3)	C35—C40—C43	112.2 (3)
C12—C7—P	118.5 (3)	C42—C40—C43	106.2 (3)
C9—C8—C7	121.0 (4)	C46—C44—C39	110.1 (3)
C10—C9—C8	120.2 (4)	C46—C44—C47	111.5 (3)
C9—C10—C11	120.0 (5)	C39—C44—C47	109.4 (3)
C10—C11—C12	121.0 (5)	C46—C44—C45	105.8 (3)
C11—C12—C7	119.7 (4)	C39—C44—C45	112.8 (3)
C14—C13—C18	119.1 (4)	C47—C44—C45	107.3 (3)
C14—C13—P	123.1 (3)	O4—C49—C50	121.2 (3)
C18—C13—P	117.4 (3)	O4—C49—C54	118.9 (3)
C13—C14—C15	119.9 (5)	C50—C49—C54	120.0 (3)
C16—C15—C14	119.1 (6)	C51—C50—C49	117.7 (3)
C17—C16—C15	122.2 (5)	C51—C50—C55	115.1 (3)
C16—C17—C18	119.2 (5)	C49—C50—C55	127.1 (3)
C13—C18—C17	120.5 (5)	C52—C51—C50	123.6 (4)
O2—C19—C20	119.9 (3)	C51—C52—C53	117.4 (3)
O2—C19—C24	120.7 (3)	C51—C52—C63	121.7 (4)
C20—C19—C24	119.4 (3)	C53—C52—C63	120.8 (4)
C21—C20—C19	118.0 (4)	C52—C53—C54	123.1 (4)
C21—C20—C25	119.8 (3)	C53—C54—C49	118.1 (3)
C19—C20—C25	122.1 (3)	C53—C54—C59	119.7 (3)
C22—C21—C20	123.3 (4)	C49—C54—C59	122.2 (3)
C21—C22—C23	117.5 (4)	C57—C55—C56	107.5 (4)
C21—C22—C33	121.8 (4)	C57—C55—C58	109.4 (3)
C23—C22—C33	120.7 (4)	C56—C55—C58	103.9 (3)
C22—C23—C24	123.6 (4)	C57—C55—C50	110.0 (3)
C23—C24—C19	118.0 (4)	C56—C55—C50	116.4 (3)
C23—C24—C29	119.0 (3)	C58—C55—C50	109.4 (3)
C19—C24—C29	123.0 (3)	C62—C59—C54	109.7 (3)
C27—C25—C20	110.5 (3)	C62—C59—C61	110.0 (3)
C27—C25—C28	106.0 (3)	C54—C59—C61	112.5 (3)
C20—C25—C28	112.3 (3)	C62—C59—C60	106.2 (3)
C27—C25—C26	110.9 (3)	C54—C59—C60	112.5 (3)
C20—C25—C26	110.2 (3)	C61—C59—C60	105.7 (3)
C1—P—O1—Sm	−16.1 (9)	C20—C19—C24—C29	175.4 (3)
C7—P—O1—Sm	105.4 (8)	C21—C20—C25—C27	116.1 (4)
C13—P—O1—Sm	−134.7 (8)	C19—C20—C25—C27	−64.9 (4)
O4—Sm—O1—P	−122.3 (8)	C21—C20—C25—C28	−2.0 (5)
O2—Sm—O1—P	−17.7 (8)	C19—C20—C25—C28	177.0 (3)
O3—Sm—O1—P	121.4 (8)	C21—C20—C25—C26	−121.0 (4)
O4—Sm—O2—C19	128 (2)	C19—C20—C25—C26	58.0 (5)
O3—Sm—O2—C19	−103 (2)	C23—C24—C29—C31	122.4 (3)
O1—Sm—O2—C19	−1 (2)	C19—C24—C29—C31	−57.2 (4)
O4—Sm—O3—C34	−32.1 (16)	C23—C24—C29—C32	−114.9 (3)
O2—Sm—O3—C34	−159.5 (16)	C19—C24—C29—C32	65.5 (4)
O1—Sm—O3—C34	99.9 (16)	C23—C24—C29—C30	3.5 (5)
O2—Sm—O4—C49	147 (3)	C19—C24—C29—C30	−176.1 (3)
O3—Sm—O4—C49	−1 (3)	Sm—O3—C34—C39	166.2 (14)
O1—Sm—O4—C49	−111 (3)	Sm—O3—C34—C35	−13.9 (18)
O1—P—C1—C6	−154.8 (3)	O3—C34—C35—C36	173.2 (3)
C7—P—C1—C6	81.9 (3)	C39—C34—C35—C36	−6.9 (5)
C13—P—C1—C6	−33.4 (3)	O3—C34—C35—C40	−7.0 (5)
O1—P—C1—C2	26.1 (3)	C39—C34—C35—C40	173.0 (3)
C7—P—C1—C2	−97.2 (3)	C34—C35—C36—C37	2.2 (5)
C13—P—C1—C2	147.5 (3)	C40—C35—C36—C37	−177.6 (3)
C6—C1—C2—C3	1.5 (5)	C35—C36—C37—C38	2.5 (6)
P—C1—C2—C3	−179.4 (3)	C35—C36—C37—C48	−179.0 (3)
C1—C2—C3—C4	−1.1 (6)	C36—C37—C38—C39	−2.7 (6)
C2—C3—C4—C5	0.1 (6)	C48—C37—C38—C39	178.9 (3)
C3—C4—C5—C6	0.5 (6)	C37—C38—C39—C34	−2.0 (6)
C4—C5—C6—C1	−0.1 (6)	C37—C38—C39—C44	178.7 (3)
C2—C1—C6—C5	−0.9 (6)	O3—C34—C39—C38	−173.2 (3)
P—C1—C6—C5	−179.9 (3)	C35—C34—C39—C38	6.8 (5)
O1—P—C7—C8	−120.8 (3)	O3—C34—C39—C44	6.0 (5)
C1—P—C7—C8	2.4 (4)	C35—C34—C39—C44	−174.0 (3)
C13—P—C7—C8	117.2 (3)	C36—C35—C40—C41	125.1 (4)
O1—P—C7—C12	57.6 (4)	C34—C35—C40—C41	−54.7 (5)
C1—P—C7—C12	−179.2 (3)	C36—C35—C40—C42	−110.1 (4)
C13—P—C7—C12	−64.5 (4)	C34—C35—C40—C42	70.0 (4)
C12—C7—C8—C9	−0.9 (6)	C36—C35—C40—C43	7.4 (5)
P—C7—C8—C9	177.4 (3)	C34—C35—C40—C43	−172.4 (3)
C7—C8—C9—C10	0.5 (7)	C38—C39—C44—C46	−125.9 (3)
C8—C9—C10—C11	−0.2 (8)	C34—C39—C44—C46	54.9 (4)
C9—C10—C11—C12	0.2 (9)	C38—C39—C44—C47	111.2 (4)
C10—C11—C12—C7	−0.6 (8)	C34—C39—C44—C47	−68.0 (4)
C8—C7—C12—C11	1.0 (7)	C38—C39—C44—C45	−8.1 (5)
P—C7—C12—C11	−177.4 (4)	C34—C39—C44—C45	172.7 (3)
O1—P—C13—C14	−148.8 (4)	Sm—O4—C49—C50	105 (3)
C1—P—C13—C14	89.6 (4)	Sm—O4—C49—C54	−76 (3)
C7—P—C13—C14	−26.4 (5)	O4—C49—C50—C51	−179.5 (3)
O1—P—C13—C18	38.1 (4)	C54—C49—C50—C51	1.0 (5)
C1—P—C13—C18	−83.5 (3)	O4—C49—C50—C55	2.8 (5)
C7—P—C13—C18	160.4 (3)	C54—C49—C50—C55	−176.7 (3)
C18—C13—C14—C15	−1.7 (8)	C49—C50—C51—C52	0.3 (5)
P—C13—C14—C15	−174.7 (5)	C55—C50—C51—C52	178.3 (3)
C13—C14—C15—C16	0.9 (11)	C50—C51—C52—C53	−1.3 (6)
C14—C15—C16—C17	0.3 (13)	C50—C51—C52—C63	178.9 (3)
C15—C16—C17—C18	−0.7 (12)	C51—C52—C53—C54	0.9 (6)
C14—C13—C18—C17	1.3 (7)	C63—C52—C53—C54	−179.2 (3)
P—C13—C18—C17	174.7 (4)	C52—C53—C54—C49	0.3 (5)
C16—C17—C18—C13	−0.1 (9)	C52—C53—C54—C59	−176.7 (3)
Sm—O2—C19—C20	108 (2)	O4—C49—C54—C53	179.1 (3)
Sm—O2—C19—C24	−71 (2)	C50—C49—C54—C53	−1.3 (5)
O2—C19—C20—C21	−174.5 (3)	O4—C49—C54—C59	−3.9 (5)
C24—C19—C20—C21	4.4 (5)	C50—C49—C54—C59	175.7 (3)
O2—C19—C20—C25	6.5 (5)	C51—C50—C55—C57	−60.1 (4)
C24—C19—C20—C25	−174.6 (3)	C49—C50—C55—C57	117.7 (4)
C19—C20—C21—C22	−1.3 (6)	C51—C50—C55—C56	177.4 (3)
C25—C20—C21—C22	177.8 (4)	C49—C50—C55—C56	−4.8 (5)
C20—C21—C22—C23	−2.0 (6)	C51—C50—C55—C58	60.1 (4)
C20—C21—C22—C33	179.3 (3)	C49—C50—C55—C58	−122.2 (4)
C21—C22—C23—C24	2.2 (6)	C53—C54—C59—C62	112.4 (4)
C33—C22—C23—C24	−179.1 (3)	C49—C54—C59—C62	−64.5 (4)
C22—C23—C24—C19	0.9 (5)	C53—C54—C59—C61	−124.8 (4)
C22—C23—C24—C29	−178.8 (3)	C49—C54—C59—C61	58.3 (4)
O2—C19—C24—C23	174.7 (3)	C53—C54—C59—C60	−5.5 (5)
C20—C19—C24—C23	−4.2 (5)	C49—C54—C59—C60	177.5 (3)
O2—C19—C24—C29	−5.7 (5)