Isomorphous rare-earth tris­[bis­(2,6-diiso­propyl­phen­yl) phosphate] complexes and their catalytic properties in 1,3-diene polymerization and in the inhibited oxidation of polydi­methyl­siloxane

Minyaev, M.E.; Tavtorkin, A.N.; Korchagina, S.A.; Bondarenko, G.N.; Churakov, A.V.; Nifant'ev, I.E.

doi:10.1107/S2053229618005570

Isomorphous rare-earth tris[bis(2,6-diisopropylphenyl) phosphate] complexes and their catalytic properties in 1,3-diene polymerization and in the inhibited oxidation of polydimethylsiloxane

M. E. Minyaev, A. N. Tavtorkin, S. A. Korchagina, G. N. Bondarenko, A. V. Churakov and I. E. Nifant'ev

Crystals of mononuclear tris[bis(2,6-diisopropylphenyl) phosphato-κO]pentakis(methanol-κO)lanthanide methanol monosolvates of lanthanum, [La(C₂₄H₃₄O₄P)₃(CH₃OH)₅]·CH₃OH, (1), cerium, [Ce(C₂₄H₃₄O₄P)₃(CH₃OH)₅]·CH₃OH, (2), and neodymium, [Nd(C₂₄H₃₄O₄P)₃(CH₃OH)₅]·CH₃OH, (3), have been obtained by reactions between LnCl₃(H₂O)_n (n = 6 or 7) and lithium bis(2,6-diisopropylphenyl) phosphate in a 1:3 molar ratio in methanol media. Compounds (1)–(3) crystallize in the monoclinic P2₁/c space group and have isomorphous crystal structures. All three bis(2,6-diisopropylphenyl) phosphate ligands display a κO-monodentate coordination mode. The coordination number of the metal atom is 8. Each [Ln{O₂P(O-2,6-ⁱPr₂C₆H₃)₂}₃(CH₃OH)₅] molecular unit exhibits four intramolecular O—H

O hydrogen bonds, forming six-membered rings. The unit forms two intermolecular O—H

O hydrogen bonds with one noncoordinating methanol molecule. All six hydroxy H atoms are involved in hydrogen bonding within the [Ln{O₂P(O-2,6-ⁱPr₂C₆H₃)₂}₃(CH₃OH)₅]·CH₃OH unit. This, along with the high steric hindrance induced by the three bulky diaryl phosphate ligands, prevents the formation of a hydrogen-bond network. Complexes (1)–(3) exhibit disorder of two of the isopropyl groups of the phosphate ligands. The cerium compound (2) demonstrates an essential catalytic inhibition in the thermal decomposition of polydimethylsiloxane in air at 573 K. Catalytic systems based on the neodymium complex tris[bis(2,6-diisopropylphenyl) phosphato-κO]neodymium, (3′), which was obtained as a dry powder of (3) upon removal of methanol, display a high catalytic activity in isoprene and butadiene polymerization.

Keywords: diaryl phosphate; lanthanum; cerium; neodymium; hydrogen bonding; isomorphism; crystal structure; inhibited oxidation; 1,3-diene polymerization; catalytic systems.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618005570/qf3008sup1.cif Contains datablocks La-1, Ce-2, Nd-3, global
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229618005570/qf3008La-1sup2.hkl Contains datablock La-1
	Chemdraw file https://doi.org/10.1107/S2053229618005570/qf3008La-1sup5.cdx Supplementary material
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229618005570/qf3008Ce-2sup3.hkl Contains datablock Ce-2
	Chemdraw file https://doi.org/10.1107/S2053229618005570/qf3008Ce-2sup6.cdx Supplementary material
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229618005570/qf3008Nd-3sup4.hkl Contains datablock Nd-3
	Chemdraw file https://doi.org/10.1107/S2053229618005570/qf3008Nd-3sup7.cdx Supplementary material
	Portable Document Format (PDF) file https://doi.org/10.1107/S2053229618005570/qf3008sup8.pdf NMR and FT-IR spectra, and PXRD patterns

CCDC references: 1835963; 1835962; 1835961

Computing details top

For all structures, data collection: APEX2 (Bruker, 2008); cell refinement: SAINT (Bruker, 2008); data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXS (Sheldrick, 2008); program(s) used to refine structure: SHELXL2017 (Sheldrick, 2015); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Tris[bis(2,6-diisopropylphenyl) phosphato-κO]pentakis(methanol-κO)lanthanum methanol monosolvate (La-1) top

Crystal data top

[La(C₂₄H₃₄O₄P)₃(CH₄O)₅]·CH₄O	F(000) = 3360
M_r = 1583.60	D_x = 1.246 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
a = 23.5110 (8) Å	Cell parameters from 3585 reflections
b = 10.6098 (4) Å	θ = 2.4–32.0°
c = 33.8618 (11) Å	µ = 0.63 mm⁻¹
β = 92.1502 (7)°	T = 123 K
V = 8440.8 (5) Å³	Block, colorless
Z = 4	0.60 × 0.40 × 0.25 mm

Data collection top

Bruker APEXII CCD area detector diffractometer	27321 independent reflections
Radiation source: fine-focus sealed tube	20223 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.075
ω scans	θ_max = 31.2°, θ_min = 1.7°
Absorption correction: multi-scan (SADABS; Bruker, 2008)	h = −34→34
T_min = 0.684, T_max = 0.880	k = −15→15
117619 measured reflections	l = −49→49

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.042	Hydrogen site location: mixed
wR(F²) = 0.090	H atoms treated by a mixture of independent and constrained refinement
S = 1.00	w = 1/[σ²(F_o²) + (0.0323P)² + 3.0346P] where P = (F_o² + 2F_c²)/3
27321 reflections	(Δ/σ)_max = 0.001
973 parameters	Δρ_max = 0.96 e Å⁻³
12 restraints	Δρ_min = −0.73 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

	x	y	z	U_iso*/U_eq	Occ. (<1)
La1	0.21417 (2)	0.01250 (2)	0.12310 (2)	0.01343 (3)
P1	0.30330 (2)	0.10428 (5)	0.04151 (2)	0.01385 (10)
P2	0.29025 (2)	0.07567 (5)	0.22062 (2)	0.01562 (10)
P3	0.08829 (2)	−0.20166 (5)	0.12638 (2)	0.01673 (10)
O1	0.29407 (6)	0.09327 (13)	0.08491 (4)	0.0165 (3)
O2	0.32113 (6)	0.24745 (12)	0.03449 (4)	0.0139 (3)
O3	0.36030 (6)	0.03631 (12)	0.02884 (4)	0.0156 (3)
O4	0.25443 (6)	0.06156 (14)	0.01529 (4)	0.0183 (3)
O5	0.28092 (6)	0.04857 (14)	0.17739 (4)	0.0185 (3)
O6	0.34401 (6)	0.16517 (13)	0.22766 (4)	0.0170 (3)
O7	0.31469 (6)	−0.05401 (13)	0.23808 (4)	0.0191 (3)
O8	0.23998 (6)	0.12369 (14)	0.24165 (4)	0.0196 (3)
O9	0.12213 (6)	−0.09126 (14)	0.11265 (4)	0.0192 (3)
O10	0.04441 (6)	−0.24720 (14)	0.09191 (4)	0.0181 (3)
O11	0.04623 (6)	−0.14039 (14)	0.15700 (4)	0.0196 (3)
O12	0.12145 (6)	−0.31029 (14)	0.14270 (4)	0.0207 (3)
O13	0.22161 (7)	−0.20301 (14)	0.15492 (5)	0.0212 (3)
O14	0.23555 (7)	−0.15020 (14)	0.06827 (5)	0.0207 (3)
O15	0.16811 (6)	0.09459 (16)	0.05941 (5)	0.0249 (4)
O16	0.19557 (8)	0.24972 (15)	0.13059 (5)	0.0286 (4)
O17	0.15608 (7)	0.05870 (16)	0.18420 (5)	0.0229 (3)
O18	0.19701 (9)	0.33484 (18)	0.20555 (6)	0.0454 (5)
C1	0.34848 (8)	0.29074 (17)	0.00062 (6)	0.0141 (4)
C2	0.31435 (9)	0.33783 (18)	−0.03092 (6)	0.0167 (4)
C3	0.34261 (10)	0.3838 (2)	−0.06356 (6)	0.0214 (4)
H3A	0.321031	0.415338	−0.085699	0.026*
C4	0.40153 (10)	0.3843 (2)	−0.06421 (6)	0.0237 (5)
H4A	0.419882	0.414559	−0.086854	0.028*
C5	0.43372 (9)	0.34070 (19)	−0.03198 (6)	0.0197 (4)
H5A	0.474064	0.342853	−0.032638	0.024*
C6	0.40797 (8)	0.29359 (18)	0.00152 (6)	0.0158 (4)
C7	0.25029 (9)	0.3474 (2)	−0.02750 (6)	0.0211 (4)
H7A	0.237379	0.269789	−0.013664	0.025*	0.887 (4)
H7B	0.239111	0.312462	−0.001478	0.025*	0.113 (4)
C8A	0.21728 (13)	0.3546 (4)	−0.06717 (8)	0.0389 (8)	0.887 (4)
H8A	0.176337	0.354444	−0.062688	0.058*	0.887 (4)
H8B	0.226867	0.281689	−0.083389	0.058*	0.887 (4)
H8C	0.227453	0.432306	−0.080865	0.058*	0.887 (4)
C9A	0.23653 (11)	0.4602 (2)	−0.00145 (9)	0.0296 (7)	0.887 (4)
H9A	0.195788	0.460449	0.003685	0.044*	0.887 (4)
H9B	0.246493	0.538390	−0.014982	0.044*	0.887 (4)
H9C	0.258505	0.454222	0.023654	0.044*	0.887 (4)
C8B	0.2193 (10)	0.276 (2)	−0.0610 (6)	0.0389 (8)	0.113 (4)
H8D	0.223853	0.185002	−0.056760	0.058*	0.113 (4)
H8E	0.235375	0.299266	−0.086257	0.058*	0.113 (4)
H8F	0.178735	0.297433	−0.061487	0.058*	0.113 (4)
C9B	0.2360 (9)	0.4879 (6)	−0.0295 (7)	0.0296 (7)	0.113 (4)
H9D	0.266313	0.536223	−0.015875	0.044*	0.113 (4)
H9E	0.199864	0.503159	−0.016815	0.044*	0.113 (4)
H9F	0.232604	0.514489	−0.057253	0.044*	0.113 (4)
C10	0.44470 (8)	0.25362 (19)	0.03713 (6)	0.0187 (4)
H10A	0.419045	0.221116	0.057707	0.022*
C11	0.48579 (9)	0.1478 (2)	0.02670 (8)	0.0275 (5)
H11A	0.464184	0.076373	0.015542	0.041*
H11B	0.507145	0.120601	0.050618	0.041*
H11C	0.512352	0.178605	0.007277	0.041*
C12	0.47787 (10)	0.3664 (2)	0.05466 (7)	0.0255 (5)
H12A	0.451138	0.433209	0.061451	0.038*
H12B	0.504129	0.398396	0.035214	0.038*
H12C	0.499497	0.339719	0.078513	0.038*
C13	0.36444 (8)	−0.09377 (18)	0.02134 (6)	0.0155 (4)
C14	0.34897 (9)	−0.13864 (19)	−0.01644 (6)	0.0185 (4)
C15	0.35628 (9)	−0.2684 (2)	−0.02271 (7)	0.0231 (5)
H15A	0.346280	−0.303062	−0.047891	0.028*
C16	0.37766 (10)	−0.3471 (2)	0.00684 (7)	0.0240 (5)
H16A	0.381333	−0.434811	0.001978	0.029*
C17	0.39371 (9)	−0.2982 (2)	0.04344 (7)	0.0219 (4)
H17A	0.408947	−0.352950	0.063375	0.026*
C18	0.38791 (8)	−0.16942 (19)	0.05168 (6)	0.0175 (4)
C19	0.32862 (9)	−0.0530 (2)	−0.05011 (6)	0.0217 (4)
H19A	0.320930	0.031767	−0.038565	0.026*
C20	0.27362 (12)	−0.0988 (3)	−0.07034 (8)	0.0409 (7)
H20A	0.244167	−0.106732	−0.050761	0.061*
H20B	0.280034	−0.181088	−0.082560	0.061*
H20C	0.261210	−0.038211	−0.090725	0.061*
C21	0.37472 (12)	−0.0364 (3)	−0.08017 (9)	0.0516 (9)
H21A	0.360601	0.018768	−0.101579	0.077*
H21B	0.384633	−0.118791	−0.091061	0.077*
H21C	0.408545	0.001411	−0.067203	0.077*
C22	0.40737 (9)	−0.1166 (2)	0.09163 (6)	0.0220 (4)
H22A	0.401370	−0.023298	0.090909	0.026*
C23	0.37241 (10)	−0.1699 (3)	0.12469 (7)	0.0307 (5)
H23A	0.331811	−0.158020	0.118113	0.046*
H23B	0.382396	−0.125920	0.149440	0.046*
H23C	0.380501	−0.260024	0.127797	0.046*
C24	0.47117 (10)	−0.1409 (3)	0.10002 (8)	0.0320 (6)
H24A	0.492725	−0.112162	0.077493	0.048*
H24B	0.477564	−0.231280	0.104115	0.048*
H24C	0.483891	−0.094630	0.123801	0.048*
C25	0.34490 (9)	0.29725 (19)	0.23296 (6)	0.0172 (4)
C26	0.35491 (9)	0.3724 (2)	0.19983 (6)	0.0203 (4)
C27	0.36122 (10)	0.5016 (2)	0.20656 (7)	0.0258 (5)
H27A	0.368841	0.555675	0.185020	0.031*
C28	0.35660 (11)	0.5529 (2)	0.24407 (7)	0.0287 (5)
H28A	0.360270	0.641276	0.247883	0.034*
C29	0.34668 (10)	0.4754 (2)	0.27575 (7)	0.0258 (5)
H29A	0.343797	0.511359	0.301290	0.031*
C30	0.34076 (9)	0.3449 (2)	0.27117 (6)	0.0206 (4)
C31	0.35973 (10)	0.3142 (2)	0.15898 (6)	0.0222 (4)
H31A	0.327405	0.253677	0.155037	0.027*
C32	0.41506 (11)	0.2392 (2)	0.15561 (7)	0.0313 (5)
H32A	0.418069	0.176883	0.176952	0.047*
H32B	0.447605	0.296822	0.157688	0.047*
H32C	0.414868	0.195916	0.130038	0.047*
C33	0.35486 (12)	0.4115 (2)	0.12572 (7)	0.0314 (5)
H33A	0.321432	0.464816	0.129439	0.047*
H33B	0.350854	0.368108	0.100228	0.047*
H33C	0.389162	0.464062	0.126190	0.047*
C34	0.33264 (10)	0.2623 (2)	0.30704 (6)	0.0244 (5)
H34A	0.326079	0.173961	0.297605	0.029*
C35	0.28080 (11)	0.3028 (3)	0.32984 (7)	0.0342 (6)
H35A	0.246792	0.300600	0.312212	0.051*
H35B	0.286608	0.388687	0.339870	0.051*
H35C	0.275777	0.245183	0.352053	0.051*
C36	0.38663 (11)	0.2631 (3)	0.33375 (7)	0.0365 (6)
H36A	0.418841	0.232831	0.318832	0.055*
H36B	0.381296	0.207822	0.356500	0.055*
H36C	0.394320	0.349144	0.343011	0.055*
C37	0.33961 (9)	−0.0736 (2)	0.27612 (7)	0.0206 (4)
C38	0.30478 (10)	−0.1101 (2)	0.30656 (7)	0.0240 (5)
C39	0.33134 (12)	−0.1320 (3)	0.34359 (8)	0.0374 (6)
H39A	0.308897	−0.154475	0.365254	0.045*
C40	0.38960 (14)	−0.1216 (3)	0.34916 (9)	0.0479 (8)
H40A	0.406947	−0.135833	0.374556	0.057*
C41	0.42252 (12)	−0.0906 (3)	0.31784 (10)	0.0448 (8)
H41A	0.462621	−0.084861	0.322007	0.054*
C42	0.39886 (10)	−0.0672 (2)	0.28018 (8)	0.0305 (5)
C43	0.24135 (10)	−0.1327 (2)	0.30057 (7)	0.0248 (5)
H43A	0.230390	−0.110315	0.272623	0.030*
C44	0.20647 (13)	−0.0508 (3)	0.32753 (10)	0.0477 (8)
H44A	0.216461	0.037967	0.323746	0.072*
H44B	0.214648	−0.074640	0.355117	0.072*
H44C	0.165861	−0.062916	0.321070	0.072*
C45	0.22799 (11)	−0.2731 (2)	0.30642 (8)	0.0355 (6)
H45A	0.249767	−0.323541	0.288037	0.053*
H45B	0.187208	−0.287617	0.301335	0.053*
H45C	0.238470	−0.297600	0.333635	0.053*
C46	0.43646 (10)	−0.0411 (2)	0.24551 (9)	0.0399 (7)
H46A	0.409460	−0.022350	0.222746	0.048*	0.707 (4)
H46B	0.421140	0.030498	0.229119	0.048*	0.293 (4)
C47A	0.47431 (16)	0.0740 (4)	0.24942 (14)	0.0443 (10)	0.707 (4)
H47A	0.451120	0.147873	0.255363	0.066*	0.707 (4)
H47B	0.493451	0.087847	0.224572	0.066*	0.707 (4)
H47C	0.502863	0.060774	0.270850	0.066*	0.707 (4)
C48A	0.47006 (19)	−0.1562 (4)	0.23272 (16)	0.0507 (11)	0.707 (4)
H48A	0.444259	−0.228216	0.229233	0.076*	0.707 (4)
H48B	0.499482	−0.176184	0.253025	0.076*	0.707 (4)
H48C	0.488026	−0.138116	0.207692	0.076*	0.707 (4)
C47B	0.4945 (3)	−0.0077 (10)	0.2650 (3)	0.0443 (10)	0.293 (4)
H47D	0.489811	0.060300	0.284153	0.066*	0.293 (4)
H47E	0.520411	0.019886	0.244671	0.066*	0.293 (4)
H47F	0.510446	−0.082100	0.278539	0.066*	0.293 (4)
C48B	0.4399 (5)	−0.1604 (8)	0.2212 (3)	0.0507 (11)	0.293 (4)
H48D	0.402354	−0.179352	0.209135	0.076*	0.293 (4)
H48E	0.452242	−0.230415	0.238354	0.076*	0.293 (4)
H48F	0.467339	−0.148555	0.200459	0.076*	0.293 (4)
C49	0.05259 (8)	−0.3554 (2)	0.06855 (6)	0.0177 (4)
C50	0.07735 (8)	−0.3399 (2)	0.03186 (6)	0.0185 (4)
C51	0.08188 (9)	−0.4453 (2)	0.00803 (6)	0.0216 (4)
H51A	0.098696	−0.437576	−0.016930	0.026*
C52	0.06230 (10)	−0.5617 (2)	0.02002 (7)	0.0248 (5)
H52A	0.065665	−0.633131	0.003339	0.030*
C53	0.03782 (9)	−0.5739 (2)	0.05632 (7)	0.0228 (4)
H53A	0.024386	−0.654063	0.064255	0.027*
C54	0.03242 (9)	−0.4709 (2)	0.08156 (6)	0.0201 (4)
C55	0.09327 (9)	−0.2086 (2)	0.01759 (6)	0.0210 (4)
H55A	0.109827	−0.160455	0.040654	0.025*
C56	0.13653 (10)	−0.2082 (2)	−0.01503 (7)	0.0287 (5)
H56A	0.169251	−0.260651	−0.006965	0.043*
H56B	0.149329	−0.121688	−0.019596	0.043*
H56C	0.118728	−0.241966	−0.039433	0.043*
C57	0.03851 (10)	−0.1413 (2)	0.00284 (7)	0.0279 (5)
H57A	0.011762	−0.136978	0.024308	0.042*
H57B	0.021116	−0.188307	−0.019412	0.042*
H57C	0.047792	−0.055814	−0.005769	0.042*
C58	0.00368 (10)	−0.4873 (2)	0.12068 (7)	0.0253 (5)
H58A	0.006326	−0.405001	0.135043	0.030*
C59	−0.05937 (11)	−0.5186 (3)	0.11415 (9)	0.0405 (6)
H59A	−0.078034	−0.451838	0.098444	0.061*
H59B	−0.077234	−0.525179	0.139759	0.061*
H59C	−0.063292	−0.599045	0.100068	0.061*
C60	0.03380 (13)	−0.5865 (3)	0.14659 (8)	0.0451 (7)
H60A	0.073883	−0.563099	0.150867	0.068*
H60B	0.031291	−0.668644	0.133429	0.068*
H60C	0.015546	−0.591280	0.172091	0.068*
C61	−0.00504 (9)	−0.1888 (2)	0.17059 (6)	0.0192 (4)
C62	−0.00311 (9)	−0.2652 (2)	0.20455 (6)	0.0219 (4)
C63	−0.05522 (10)	−0.3072 (2)	0.21772 (7)	0.0289 (5)
H63A	−0.055710	−0.361895	0.239924	0.035*
C64	−0.10633 (10)	−0.2715 (2)	0.19937 (7)	0.0305 (5)
H64A	−0.141288	−0.300803	0.209158	0.037*
C65	−0.10632 (10)	−0.1930 (2)	0.16673 (7)	0.0273 (5)
H65A	−0.141538	−0.168404	0.154386	0.033*
C66	−0.05561 (9)	−0.1494 (2)	0.15163 (6)	0.0210 (4)
C67	0.05284 (10)	−0.2969 (2)	0.22617 (7)	0.0287 (5)
H67A	0.080430	−0.320927	0.205703	0.034*
C68	0.07720 (14)	−0.1811 (3)	0.24776 (9)	0.0526 (8)
H68A	0.080274	−0.111259	0.229031	0.079*
H68B	0.114999	−0.201151	0.259257	0.079*
H68C	0.051940	−0.156771	0.268836	0.079*
C69	0.04925 (12)	−0.4076 (3)	0.25464 (8)	0.0455 (8)
H69A	0.035216	−0.482149	0.240259	0.068*
H69B	0.023113	−0.386623	0.275542	0.068*
H69C	0.087124	−0.425088	0.266447	0.068*
C70	−0.05660 (10)	−0.0602 (2)	0.11640 (7)	0.0240 (5)
H70A	−0.016509	−0.048395	0.108256	0.029*
C71	−0.09076 (11)	−0.1154 (3)	0.08129 (7)	0.0361 (6)
H71A	−0.074444	−0.196799	0.074051	0.054*
H71B	−0.089389	−0.057498	0.058795	0.054*
H71C	−0.130395	−0.127301	0.088479	0.054*
C72	−0.07991 (15)	0.0686 (3)	0.12759 (9)	0.0476 (8)
H72A	−0.055860	0.104980	0.148937	0.071*
H72B	−0.118863	0.059168	0.136495	0.071*
H72C	−0.079974	0.124424	0.104531	0.071*
C73	0.25674 (10)	−0.2694 (2)	0.18319 (7)	0.0260 (5)
H73A	0.262996	−0.355480	0.173834	0.039*
H73B	0.237943	−0.272097	0.208520	0.039*
H73C	0.293414	−0.226076	0.186633	0.039*
C74	0.23950 (10)	−0.2849 (2)	0.06536 (7)	0.0249 (5)
H74A	0.264299	−0.307182	0.043815	0.037*
H74B	0.201491	−0.320272	0.060001	0.037*
H74C	0.255402	−0.319101	0.090290	0.037*
C75	0.11159 (10)	0.1271 (2)	0.04740 (8)	0.0315 (5)
H75A	0.108184	0.129423	0.018471	0.047*
H75B	0.102300	0.210267	0.058008	0.047*
H75C	0.085209	0.064258	0.057402	0.047*
C76	0.19891 (12)	0.3537 (2)	0.10385 (8)	0.0365 (6)
H76A	0.215925	0.426285	0.117738	0.055*
H76B	0.160594	0.375724	0.093741	0.055*
H76C	0.222511	0.330226	0.081759	0.055*
C77	0.10191 (10)	0.1213 (2)	0.18161 (7)	0.0295 (5)
H77A	0.073995	0.072256	0.195944	0.044*
H77B	0.089218	0.128768	0.153814	0.044*
H77C	0.105535	0.205495	0.193322	0.044*
C78	0.18927 (15)	0.4486 (3)	0.22409 (10)	0.0489 (8)
H78A	0.166559	0.435961	0.247444	0.059*
H78B	0.169368	0.506828	0.205843	0.059*
H78C	0.226386	0.484128	0.232187	0.059*
H79	0.1897 (12)	−0.242 (3)	0.1509 (8)	0.040 (8)*
H80	0.2381 (11)	−0.117 (2)	0.0476 (8)	0.025 (7)*
H81	0.1886 (13)	0.089 (3)	0.0414 (9)	0.051 (10)*
H82	0.1914 (15)	0.279 (3)	0.1541 (11)	0.071 (12)*
H83	0.1724 (11)	0.082 (3)	0.2040 (8)	0.030 (8)*
H84	0.2151 (17)	0.271 (4)	0.2227 (11)	0.088 (13)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
La1	0.01223 (5)	0.01423 (5)	0.01402 (5)	−0.00042 (4)	0.00314 (3)	0.00024 (4)
P1	0.0131 (2)	0.0124 (2)	0.0163 (2)	−0.00087 (18)	0.00421 (19)	−0.00018 (18)
P2	0.0158 (2)	0.0151 (2)	0.0159 (2)	−0.00072 (19)	0.00120 (19)	−0.00040 (19)
P3	0.0133 (2)	0.0204 (3)	0.0166 (3)	−0.0031 (2)	0.00209 (19)	0.0000 (2)
O1	0.0150 (7)	0.0176 (7)	0.0171 (7)	−0.0013 (5)	0.0041 (5)	0.0019 (6)
O2	0.0139 (6)	0.0118 (6)	0.0163 (7)	0.0008 (5)	0.0052 (5)	0.0011 (5)
O3	0.0150 (6)	0.0098 (6)	0.0223 (7)	0.0004 (5)	0.0050 (6)	0.0000 (5)
O4	0.0146 (7)	0.0203 (7)	0.0202 (7)	−0.0028 (6)	0.0017 (6)	−0.0037 (6)
O5	0.0176 (7)	0.0203 (7)	0.0178 (7)	−0.0019 (6)	0.0014 (6)	−0.0026 (6)
O6	0.0167 (7)	0.0159 (7)	0.0182 (7)	−0.0011 (5)	−0.0003 (6)	−0.0009 (6)
O7	0.0220 (7)	0.0168 (7)	0.0186 (7)	0.0011 (6)	0.0015 (6)	0.0023 (6)
O8	0.0189 (7)	0.0213 (7)	0.0189 (7)	0.0012 (6)	0.0038 (6)	0.0001 (6)
O9	0.0145 (7)	0.0224 (8)	0.0209 (7)	−0.0020 (6)	0.0031 (6)	0.0015 (6)
O10	0.0157 (7)	0.0205 (7)	0.0182 (7)	−0.0008 (6)	0.0010 (6)	−0.0031 (6)
O11	0.0162 (7)	0.0246 (8)	0.0182 (7)	−0.0037 (6)	0.0035 (6)	−0.0019 (6)
O12	0.0169 (7)	0.0218 (8)	0.0234 (8)	−0.0024 (6)	0.0000 (6)	0.0026 (6)
O13	0.0166 (7)	0.0200 (8)	0.0267 (8)	−0.0014 (6)	−0.0018 (6)	0.0062 (6)
O14	0.0261 (8)	0.0157 (7)	0.0207 (8)	−0.0016 (6)	0.0062 (6)	−0.0013 (6)
O15	0.0139 (7)	0.0390 (10)	0.0221 (8)	0.0045 (7)	0.0036 (6)	0.0080 (7)
O16	0.0366 (10)	0.0189 (8)	0.0309 (10)	0.0043 (7)	0.0101 (8)	0.0002 (7)
O17	0.0191 (8)	0.0318 (9)	0.0180 (8)	0.0031 (6)	0.0025 (6)	−0.0045 (7)
O18	0.0626 (14)	0.0313 (10)	0.0411 (11)	0.0203 (10)	−0.0147 (10)	−0.0114 (9)
C1	0.0176 (9)	0.0094 (8)	0.0155 (9)	−0.0006 (7)	0.0057 (7)	−0.0014 (7)
C2	0.0188 (10)	0.0139 (9)	0.0175 (10)	−0.0023 (7)	0.0026 (8)	−0.0008 (7)
C3	0.0281 (11)	0.0214 (11)	0.0148 (10)	−0.0037 (9)	0.0016 (8)	0.0011 (8)
C4	0.0324 (12)	0.0233 (11)	0.0162 (10)	−0.0068 (9)	0.0102 (9)	−0.0016 (8)
C5	0.0174 (10)	0.0175 (10)	0.0249 (11)	−0.0030 (8)	0.0086 (8)	−0.0031 (8)
C6	0.0184 (9)	0.0103 (8)	0.0191 (10)	−0.0001 (7)	0.0055 (8)	−0.0029 (7)
C7	0.0194 (10)	0.0215 (10)	0.0223 (11)	−0.0002 (8)	−0.0018 (8)	0.0036 (8)
C8A	0.0274 (14)	0.055 (2)	0.0331 (16)	−0.0050 (15)	−0.0102 (12)	0.0078 (15)
C9A	0.0208 (12)	0.0297 (14)	0.0385 (16)	0.0070 (10)	0.0021 (12)	−0.0009 (12)
C8B	0.0274 (14)	0.055 (2)	0.0331 (16)	−0.0050 (15)	−0.0102 (12)	0.0078 (15)
C9B	0.0208 (12)	0.0297 (14)	0.0385 (16)	0.0070 (10)	0.0021 (12)	−0.0009 (12)
C10	0.0137 (9)	0.0166 (10)	0.0259 (11)	−0.0002 (7)	0.0020 (8)	0.0017 (8)
C11	0.0159 (10)	0.0203 (11)	0.0465 (15)	0.0030 (8)	0.0030 (10)	0.0030 (10)
C12	0.0237 (11)	0.0230 (11)	0.0296 (12)	−0.0046 (9)	−0.0014 (9)	−0.0001 (9)
C13	0.0147 (9)	0.0099 (8)	0.0224 (10)	0.0002 (7)	0.0077 (8)	0.0000 (7)
C14	0.0158 (9)	0.0183 (10)	0.0220 (10)	−0.0008 (8)	0.0071 (8)	−0.0001 (8)
C15	0.0255 (11)	0.0193 (10)	0.0249 (11)	−0.0030 (9)	0.0070 (9)	−0.0056 (9)
C16	0.0274 (11)	0.0130 (10)	0.0323 (12)	−0.0003 (8)	0.0122 (10)	−0.0034 (9)
C17	0.0203 (10)	0.0167 (10)	0.0290 (12)	0.0016 (8)	0.0064 (9)	0.0036 (9)
C18	0.0142 (9)	0.0162 (9)	0.0223 (10)	−0.0003 (7)	0.0063 (8)	0.0008 (8)
C19	0.0235 (11)	0.0249 (11)	0.0168 (10)	0.0016 (9)	0.0042 (8)	0.0016 (8)
C20	0.0373 (15)	0.0483 (17)	0.0361 (15)	−0.0057 (13)	−0.0092 (12)	0.0026 (13)
C21	0.0355 (15)	0.073 (2)	0.0468 (17)	0.0093 (15)	0.0135 (13)	0.0355 (16)
C22	0.0232 (11)	0.0202 (10)	0.0226 (11)	0.0031 (8)	0.0011 (9)	0.0006 (8)
C23	0.0284 (12)	0.0402 (14)	0.0236 (12)	0.0009 (11)	0.0050 (10)	0.0002 (10)
C24	0.0204 (11)	0.0432 (15)	0.0324 (13)	−0.0021 (10)	0.0007 (10)	0.0005 (11)
C25	0.0168 (9)	0.0151 (9)	0.0194 (10)	−0.0019 (7)	−0.0009 (8)	−0.0008 (8)
C26	0.0208 (10)	0.0209 (10)	0.0193 (10)	−0.0031 (8)	0.0010 (8)	−0.0011 (8)
C27	0.0319 (12)	0.0202 (11)	0.0255 (11)	−0.0069 (9)	0.0026 (9)	0.0018 (9)
C28	0.0372 (13)	0.0163 (10)	0.0326 (13)	−0.0057 (9)	0.0025 (11)	−0.0052 (9)
C29	0.0307 (12)	0.0242 (11)	0.0226 (11)	−0.0024 (9)	0.0018 (9)	−0.0078 (9)
C30	0.0201 (10)	0.0227 (11)	0.0190 (10)	−0.0024 (8)	0.0007 (8)	−0.0021 (8)
C31	0.0280 (11)	0.0210 (10)	0.0178 (10)	−0.0066 (9)	0.0036 (9)	0.0000 (8)
C32	0.0357 (14)	0.0336 (13)	0.0250 (12)	−0.0004 (11)	0.0080 (10)	−0.0033 (10)
C33	0.0446 (15)	0.0265 (12)	0.0231 (12)	−0.0038 (11)	0.0032 (11)	0.0023 (10)
C34	0.0327 (12)	0.0249 (11)	0.0157 (10)	−0.0022 (9)	0.0014 (9)	−0.0019 (8)
C35	0.0357 (14)	0.0415 (15)	0.0261 (13)	−0.0042 (12)	0.0088 (11)	−0.0008 (11)
C36	0.0400 (15)	0.0470 (16)	0.0223 (12)	0.0066 (12)	−0.0027 (11)	0.0020 (11)
C37	0.0209 (10)	0.0165 (10)	0.0241 (11)	0.0021 (8)	−0.0038 (8)	0.0015 (8)
C38	0.0285 (12)	0.0202 (11)	0.0229 (11)	0.0004 (9)	−0.0043 (9)	0.0016 (9)
C39	0.0490 (16)	0.0367 (15)	0.0257 (13)	−0.0047 (12)	−0.0081 (12)	0.0070 (11)
C40	0.060 (2)	0.0384 (16)	0.0425 (17)	−0.0028 (14)	−0.0295 (15)	0.0081 (13)
C41	0.0290 (14)	0.0327 (14)	0.071 (2)	0.0018 (11)	−0.0250 (14)	0.0054 (14)
C42	0.0212 (11)	0.0192 (11)	0.0507 (16)	0.0021 (9)	−0.0036 (11)	0.0020 (11)
C43	0.0256 (11)	0.0236 (11)	0.0257 (12)	−0.0007 (9)	0.0058 (9)	0.0048 (9)
C44	0.0413 (16)	0.0452 (17)	0.058 (2)	0.0031 (13)	0.0188 (15)	−0.0069 (15)
C45	0.0338 (14)	0.0300 (13)	0.0425 (15)	−0.0050 (11)	−0.0016 (12)	0.0090 (11)
C46	0.0152 (11)	0.0341 (14)	0.071 (2)	0.0026 (10)	0.0071 (12)	0.0051 (13)
C47A	0.0275 (19)	0.048 (2)	0.057 (3)	−0.0066 (16)	0.0019 (17)	−0.0016 (19)
C48A	0.037 (2)	0.053 (2)	0.062 (3)	0.006 (2)	0.003 (2)	−0.008 (2)
C47B	0.0275 (19)	0.048 (2)	0.057 (3)	−0.0066 (16)	0.0019 (17)	−0.0016 (19)
C48B	0.037 (2)	0.053 (2)	0.062 (3)	0.006 (2)	0.003 (2)	−0.008 (2)
C49	0.0142 (9)	0.0218 (10)	0.0169 (10)	0.0015 (8)	−0.0010 (7)	−0.0036 (8)
C50	0.0137 (9)	0.0214 (10)	0.0204 (10)	0.0034 (8)	−0.0006 (8)	0.0014 (8)
C51	0.0192 (10)	0.0270 (11)	0.0186 (10)	0.0070 (8)	0.0005 (8)	−0.0010 (8)
C52	0.0255 (11)	0.0224 (11)	0.0264 (12)	0.0096 (9)	−0.0023 (9)	−0.0043 (9)
C53	0.0223 (11)	0.0201 (10)	0.0257 (11)	0.0019 (8)	−0.0028 (9)	0.0002 (9)
C54	0.0166 (9)	0.0238 (11)	0.0197 (10)	0.0006 (8)	−0.0006 (8)	0.0004 (8)
C55	0.0189 (10)	0.0230 (11)	0.0212 (11)	0.0031 (8)	0.0032 (8)	0.0030 (8)
C56	0.0237 (11)	0.0376 (14)	0.0253 (12)	0.0036 (10)	0.0080 (9)	0.0079 (10)
C57	0.0223 (11)	0.0276 (12)	0.0340 (13)	0.0050 (9)	0.0040 (10)	0.0088 (10)
C58	0.0276 (11)	0.0226 (11)	0.0262 (11)	−0.0043 (9)	0.0059 (9)	0.0013 (9)
C59	0.0303 (13)	0.0499 (17)	0.0423 (15)	−0.0069 (12)	0.0138 (11)	−0.0015 (13)
C60	0.0534 (18)	0.0533 (18)	0.0288 (14)	0.0055 (15)	0.0058 (13)	0.0156 (13)
C61	0.0167 (10)	0.0221 (10)	0.0191 (10)	−0.0025 (8)	0.0064 (8)	−0.0021 (8)
C62	0.0195 (10)	0.0298 (12)	0.0167 (10)	−0.0004 (9)	0.0034 (8)	0.0007 (9)
C63	0.0284 (12)	0.0361 (13)	0.0227 (12)	−0.0001 (10)	0.0097 (10)	0.0071 (10)
C64	0.0214 (11)	0.0426 (15)	0.0281 (12)	−0.0041 (10)	0.0102 (10)	0.0045 (11)
C65	0.0170 (10)	0.0373 (13)	0.0281 (12)	−0.0006 (9)	0.0057 (9)	0.0030 (10)
C66	0.0182 (10)	0.0244 (11)	0.0204 (11)	0.0001 (8)	0.0031 (8)	−0.0005 (8)
C67	0.0264 (12)	0.0404 (14)	0.0194 (11)	0.0050 (10)	0.0031 (9)	0.0072 (10)
C68	0.0522 (19)	0.061 (2)	0.0424 (17)	0.0066 (16)	−0.0223 (15)	−0.0034 (15)
C69	0.0357 (15)	0.064 (2)	0.0369 (16)	0.0090 (14)	0.0050 (12)	0.0242 (14)
C70	0.0199 (10)	0.0294 (12)	0.0229 (11)	0.0003 (9)	0.0024 (9)	0.0042 (9)
C71	0.0336 (14)	0.0472 (16)	0.0274 (13)	−0.0058 (12)	−0.0018 (11)	0.0065 (12)
C72	0.073 (2)	0.0333 (15)	0.0366 (16)	0.0161 (15)	0.0042 (15)	0.0056 (12)
C73	0.0311 (12)	0.0210 (11)	0.0255 (12)	−0.0011 (9)	−0.0051 (10)	0.0057 (9)
C74	0.0257 (11)	0.0181 (10)	0.0309 (12)	0.0021 (9)	0.0019 (9)	−0.0058 (9)
C75	0.0200 (11)	0.0344 (13)	0.0397 (14)	0.0077 (10)	−0.0044 (10)	0.0061 (11)
C76	0.0433 (15)	0.0229 (12)	0.0432 (16)	−0.0055 (11)	−0.0010 (13)	0.0064 (11)
C77	0.0210 (11)	0.0387 (14)	0.0294 (13)	0.0065 (10)	0.0070 (10)	−0.0072 (11)
C78	0.071 (2)	0.0212 (13)	0.0557 (19)	0.0059 (14)	0.0132 (17)	−0.0012 (13)

Geometric parameters (Å, º) top

La1—O5	2.4026 (14)	C33—H33C	0.9800
La1—O9	2.4418 (14)	C34—C35	1.529 (3)
La1—O1	2.4733 (13)	C34—C36	1.531 (3)
La1—O13	2.5309 (15)	C34—H34A	1.0000
La1—O15	2.5311 (16)	C35—H35A	0.9800
La1—O17	2.5687 (15)	C35—H35B	0.9800
La1—O16	2.5688 (16)	C35—H35C	0.9800
La1—O14	2.5979 (15)	C36—H36A	0.9800
P1—O4	1.4960 (15)	C36—H36B	0.9800
P1—O1	1.4982 (14)	C36—H36C	0.9800
P1—O3	1.5946 (14)	C37—C38	1.395 (3)
P1—O2	1.5961 (14)	C37—C42	1.396 (3)
P2—O8	1.4924 (15)	C38—C39	1.399 (3)
P2—O5	1.4997 (15)	C38—C43	1.517 (3)
P2—O6	1.5917 (15)	C39—C40	1.380 (4)
P2—O7	1.5959 (15)	C39—H39A	0.9500
P3—O12	1.4864 (16)	C40—C41	1.376 (4)
P3—O9	1.4998 (15)	C40—H40A	0.9500
P3—O11	1.5977 (15)	C41—C42	1.394 (4)
P3—O10	1.6029 (15)	C41—H41A	0.9500
O2—C1	1.412 (2)	C42—C46	1.521 (4)
O3—C13	1.407 (2)	C43—C44	1.522 (4)
O6—C25	1.413 (2)	C43—C45	1.536 (3)
O7—C37	1.410 (3)	C43—H43A	1.0000
O10—C49	1.411 (2)	C44—H44A	0.9800
O11—C61	1.404 (2)	C44—H44B	0.9800
O13—C73	1.426 (3)	C44—H44C	0.9800
O13—H79	0.86 (3)	C45—H45A	0.9800
O14—C74	1.435 (3)	C45—H45B	0.9800
O14—H80	0.79 (3)	C45—H45C	0.9800
O15—C75	1.418 (3)	C46—C48B	1.513 (4)
O15—H81	0.79 (3)	C46—C47A	1.514 (3)
O16—C76	1.431 (3)	C46—C48A	1.526 (3)
O16—H82	0.86 (4)	C46—C47B	1.535 (4)
O17—C77	1.436 (3)	C46—H46A	1.0000
O17—H83	0.80 (3)	C46—H46B	1.0000
O18—C78	1.376 (3)	C47A—H47A	0.9800
O18—H84	0.98 (4)	C47A—H47B	0.9800
C1—C6	1.398 (3)	C47A—H47C	0.9800
C1—C2	1.403 (3)	C48A—H48A	0.9800
C2—C3	1.399 (3)	C48A—H48B	0.9800
C2—C7	1.518 (3)	C48A—H48C	0.9800
C3—C4	1.386 (3)	C47B—H47D	0.9800
C3—H3A	0.9500	C47B—H47E	0.9800
C4—C5	1.384 (3)	C47B—H47F	0.9800
C4—H4A	0.9500	C48B—H48D	0.9800
C5—C6	1.398 (3)	C48B—H48E	0.9800
C5—H5A	0.9500	C48B—H48F	0.9800
C6—C10	1.517 (3)	C49—C54	1.392 (3)
C7—C8B	1.527 (4)	C49—C50	1.401 (3)
C7—C8A	1.528 (3)	C50—C51	1.385 (3)
C7—C9A	1.529 (3)	C50—C55	1.526 (3)
C7—C9B	1.530 (4)	C51—C52	1.384 (3)
C7—H7A	1.0000	C51—H51A	0.9500
C7—H7B	1.0000	C52—C53	1.383 (3)
C8A—H8A	0.9800	C52—H52A	0.9500
C8A—H8B	0.9800	C53—C54	1.395 (3)
C8A—H8C	0.9800	C53—H53A	0.9500
C9A—H9A	0.9800	C54—C58	1.519 (3)
C9A—H9B	0.9800	C55—C56	1.529 (3)
C9A—H9C	0.9800	C55—C57	1.539 (3)
C8B—H8D	0.9800	C55—H55A	1.0000
C8B—H8E	0.9800	C56—H56A	0.9800
C8B—H8F	0.9800	C56—H56B	0.9800
C9B—H9D	0.9800	C56—H56C	0.9800
C9B—H9E	0.9800	C57—H57A	0.9800
C9B—H9F	0.9800	C57—H57B	0.9800
C10—C11	1.531 (3)	C57—H57C	0.9800
C10—C12	1.536 (3)	C58—C60	1.527 (4)
C10—H10A	1.0000	C58—C59	1.527 (3)
C11—H11A	0.9800	C58—H58A	1.0000
C11—H11B	0.9800	C59—H59A	0.9800
C11—H11C	0.9800	C59—H59B	0.9800
C12—H12A	0.9800	C59—H59C	0.9800
C12—H12B	0.9800	C60—H60A	0.9800
C12—H12C	0.9800	C60—H60B	0.9800
C13—C14	1.400 (3)	C60—H60C	0.9800
C13—C18	1.401 (3)	C61—C66	1.394 (3)
C14—C15	1.405 (3)	C61—C62	1.406 (3)
C14—C19	1.521 (3)	C62—C63	1.393 (3)
C15—C16	1.383 (3)	C62—C67	1.519 (3)
C15—H15A	0.9500	C63—C64	1.385 (3)
C16—C17	1.383 (3)	C63—H63A	0.9500
C16—H16A	0.9500	C64—C65	1.384 (3)
C17—C18	1.403 (3)	C64—H64A	0.9500
C17—H17A	0.9500	C65—C66	1.394 (3)
C18—C22	1.519 (3)	C65—H65A	0.9500
C19—C20	1.520 (3)	C66—C70	1.522 (3)
C19—C21	1.525 (3)	C67—C69	1.524 (4)
C19—H19A	1.0000	C67—C68	1.530 (4)
C20—H20A	0.9800	C67—H67A	1.0000
C20—H20B	0.9800	C68—H68A	0.9800
C20—H20C	0.9800	C68—H68B	0.9800
C21—H21A	0.9800	C68—H68C	0.9800
C21—H21B	0.9800	C69—H69A	0.9800
C21—H21C	0.9800	C69—H69B	0.9800
C22—C23	1.522 (3)	C69—H69C	0.9800
C22—C24	1.538 (3)	C70—C72	1.526 (4)
C22—H22A	1.0000	C70—C71	1.526 (3)
C23—H23A	0.9800	C70—H70A	1.0000
C23—H23B	0.9800	C71—H71A	0.9800
C23—H23C	0.9800	C71—H71B	0.9800
C24—H24A	0.9800	C71—H71C	0.9800
C24—H24B	0.9800	C72—H72A	0.9800
C24—H24C	0.9800	C72—H72B	0.9800
C25—C30	1.396 (3)	C72—H72C	0.9800
C25—C26	1.403 (3)	C73—H73A	0.9800
C26—C27	1.397 (3)	C73—H73B	0.9800
C26—C31	1.523 (3)	C73—H73C	0.9800
C27—C28	1.390 (3)	C74—H74A	0.9800
C27—H27A	0.9500	C74—H74B	0.9800
C28—C29	1.379 (3)	C74—H74C	0.9800
C28—H28A	0.9500	C75—H75A	0.9800
C29—C30	1.399 (3)	C75—H75B	0.9800
C29—H29A	0.9500	C75—H75C	0.9800
C30—C34	1.516 (3)	C76—H76A	0.9800
C31—C33	1.529 (3)	C76—H76B	0.9800
C31—C32	1.533 (3)	C76—H76C	0.9800
C31—H31A	1.0000	C77—H77A	0.9800
C32—H32A	0.9800	C77—H77B	0.9800
C32—H32B	0.9800	C77—H77C	0.9800
C32—H32C	0.9800	C78—H78A	0.9800
C33—H33A	0.9800	C78—H78B	0.9800
C33—H33B	0.9800	C78—H78C	0.9800

O5—La1—O9	137.10 (5)	C30—C34—C36	110.09 (19)
O5—La1—O1	81.82 (5)	C35—C34—C36	111.05 (19)
O9—La1—O1	140.06 (5)	C30—C34—H34A	108.0
O5—La1—O13	77.61 (5)	C35—C34—H34A	108.0
O9—La1—O13	72.61 (5)	C36—C34—H34A	108.0
O1—La1—O13	119.59 (5)	C34—C35—H35A	109.5
O5—La1—O15	147.50 (5)	C34—C35—H35B	109.5
O9—La1—O15	71.53 (5)	H35A—C35—H35B	109.5
O1—La1—O15	75.19 (5)	C34—C35—H35C	109.5
O13—La1—O15	133.96 (5)	H35A—C35—H35C	109.5
O5—La1—O17	72.85 (5)	H35B—C35—H35C	109.5
O9—La1—O17	73.00 (5)	C34—C36—H36A	109.5
O1—La1—O17	142.39 (5)	C34—C36—H36B	109.5
O13—La1—O17	81.95 (5)	H36A—C36—H36B	109.5
O15—La1—O17	113.40 (5)	C34—C36—H36C	109.5
O5—La1—O16	82.94 (5)	H36A—C36—H36C	109.5
O9—La1—O16	107.63 (5)	H36B—C36—H36C	109.5
O1—La1—O16	81.23 (5)	C38—C37—C42	123.5 (2)
O13—La1—O16	148.48 (5)	C38—C37—O7	118.71 (19)
O15—La1—O16	71.22 (6)	C42—C37—O7	117.5 (2)
O17—La1—O16	68.64 (5)	C37—C38—C39	117.0 (2)
O5—La1—O14	120.95 (5)	C37—C38—C43	123.1 (2)
O9—La1—O14	77.94 (5)	C39—C38—C43	119.8 (2)
O1—La1—O14	71.67 (5)	C40—C39—C38	121.1 (3)
O13—La1—O14	72.05 (5)	C40—C39—H39A	119.5
O15—La1—O14	73.01 (5)	C38—C39—H39A	119.5
O17—La1—O14	145.63 (5)	C41—C40—C39	119.9 (3)
O16—La1—O14	139.45 (5)	C41—C40—H40A	120.1
O4—P1—O1	114.98 (8)	C39—C40—H40A	120.1
O4—P1—O3	109.75 (8)	C40—C41—C42	122.1 (3)
O1—P1—O3	112.51 (8)	C40—C41—H41A	119.0
O4—P1—O2	113.58 (8)	C42—C41—H41A	119.0
O1—P1—O2	105.60 (8)	C41—C42—C37	116.4 (2)
O3—P1—O2	99.34 (7)	C41—C42—C46	121.0 (2)
O8—P2—O5	116.21 (9)	C37—C42—C46	122.6 (2)
O8—P2—O6	111.31 (8)	C38—C43—C44	112.2 (2)
O5—P2—O6	110.30 (8)	C38—C43—C45	109.94 (19)
O8—P2—O7	113.46 (8)	C44—C43—C45	111.0 (2)
O5—P2—O7	103.52 (8)	C38—C43—H43A	107.8
O6—P2—O7	100.73 (8)	C44—C43—H43A	107.8
O12—P3—O9	116.34 (8)	C45—C43—H43A	107.8
O12—P3—O11	113.77 (8)	C43—C44—H44A	109.5
O9—P3—O11	103.41 (8)	C43—C44—H44B	109.5
O12—P3—O10	110.57 (8)	H44A—C44—H44B	109.5
O9—P3—O10	110.13 (8)	C43—C44—H44C	109.5
O11—P3—O10	101.43 (8)	H44A—C44—H44C	109.5
P1—O1—La1	132.90 (8)	H44B—C44—H44C	109.5
C1—O2—P1	124.10 (12)	C43—C45—H45A	109.5
C13—O3—P1	123.81 (12)	C43—C45—H45B	109.5
P2—O5—La1	147.65 (9)	H45A—C45—H45B	109.5
C25—O6—P2	128.22 (13)	C43—C45—H45C	109.5
C37—O7—P2	126.64 (13)	H45A—C45—H45C	109.5
P3—O9—La1	141.70 (9)	H45B—C45—H45C	109.5
C49—O10—P3	123.76 (13)	C48B—C46—C42	108.2 (5)
C61—O11—P3	128.59 (13)	C47A—C46—C42	115.8 (3)
C73—O13—La1	139.52 (13)	C47A—C46—C48A	111.2 (3)
C73—O13—H79	110.5 (19)	C42—C46—C48A	113.3 (3)
La1—O13—H79	108.5 (19)	C48B—C46—C47B	111.2 (6)
C74—O14—La1	136.48 (14)	C42—C46—C47B	104.1 (5)
C74—O14—H80	112.2 (19)	C47A—C46—H46A	105.1
La1—O14—H80	111.1 (19)	C42—C46—H46A	105.1
C75—O15—La1	134.01 (14)	C48A—C46—H46A	105.1
C75—O15—H81	113 (2)	C48B—C46—H46B	111.0
La1—O15—H81	112 (2)	C42—C46—H46B	111.0
C76—O16—La1	132.77 (16)	C47B—C46—H46B	111.0
C76—O16—H82	109 (2)	C46—C47A—H47A	109.5
La1—O16—H82	118 (2)	C46—C47A—H47B	109.5
C77—O17—La1	122.44 (13)	H47A—C47A—H47B	109.5
C77—O17—H83	107.9 (19)	C46—C47A—H47C	109.5
La1—O17—H83	118.8 (19)	H47A—C47A—H47C	109.5
C78—O18—H84	113 (2)	H47B—C47A—H47C	109.5
C6—C1—C2	123.48 (18)	C46—C48A—H48A	109.5
C6—C1—O2	118.36 (17)	C46—C48A—H48B	109.5
C2—C1—O2	117.97 (17)	H48A—C48A—H48B	109.5
C3—C2—C1	116.78 (19)	C46—C48A—H48C	109.5
C3—C2—C7	122.61 (19)	H48A—C48A—H48C	109.5
C1—C2—C7	120.41 (18)	H48B—C48A—H48C	109.5
C4—C3—C2	121.2 (2)	C46—C47B—H47D	109.5
C4—C3—H3A	119.4	C46—C47B—H47E	109.5
C2—C3—H3A	119.4	H47D—C47B—H47E	109.5
C5—C4—C3	120.2 (2)	C46—C47B—H47F	109.5
C5—C4—H4A	119.9	H47D—C47B—H47F	109.5
C3—C4—H4A	119.9	H47E—C47B—H47F	109.5
C4—C5—C6	121.24 (19)	C46—C48B—H48D	109.5
C4—C5—H5A	119.4	C46—C48B—H48E	109.5
C6—C5—H5A	119.4	H48D—C48B—H48E	109.5
C5—C6—C1	116.96 (19)	C46—C48B—H48F	109.5
C5—C6—C10	119.60 (18)	H48D—C48B—H48F	109.5
C1—C6—C10	123.39 (18)	H48E—C48B—H48F	109.5
C2—C7—C8B	110.9 (10)	C54—C49—C50	122.78 (19)
C2—C7—C8A	114.14 (19)	C54—C49—O10	118.93 (18)
C2—C7—C9A	109.16 (18)	C50—C49—O10	118.14 (18)
C8A—C7—C9A	110.9 (2)	C51—C50—C49	117.7 (2)
C2—C7—C9B	106.2 (8)	C51—C50—C55	121.83 (19)
C8B—C7—C9B	110.7 (14)	C49—C50—C55	120.18 (19)
C2—C7—H7A	107.5	C52—C51—C50	121.0 (2)
C8A—C7—H7A	107.5	C52—C51—H51A	119.5
C9A—C7—H7A	107.5	C50—C51—H51A	119.5
C2—C7—H7B	109.7	C53—C52—C51	119.9 (2)
C8B—C7—H7B	109.7	C53—C52—H52A	120.1
C9B—C7—H7B	109.7	C51—C52—H52A	120.1
C7—C8A—H8A	109.5	C52—C53—C54	121.5 (2)
C7—C8A—H8B	109.5	C52—C53—H53A	119.3
H8A—C8A—H8B	109.5	C54—C53—H53A	119.3
C7—C8A—H8C	109.5	C49—C54—C53	117.1 (2)
H8A—C8A—H8C	109.5	C49—C54—C58	122.97 (19)
H8B—C8A—H8C	109.5	C53—C54—C58	119.9 (2)
C7—C9A—H9A	109.5	C50—C55—C56	114.16 (19)
C7—C9A—H9B	109.5	C50—C55—C57	108.32 (18)
H9A—C9A—H9B	109.5	C56—C55—C57	109.57 (18)
C7—C9A—H9C	109.5	C50—C55—H55A	108.2
H9A—C9A—H9C	109.5	C56—C55—H55A	108.2
H9B—C9A—H9C	109.5	C57—C55—H55A	108.2
C7—C8B—H8D	109.5	C55—C56—H56A	109.5
C7—C8B—H8E	109.5	C55—C56—H56B	109.5
H8D—C8B—H8E	109.5	H56A—C56—H56B	109.5
C7—C8B—H8F	109.5	C55—C56—H56C	109.5
H8D—C8B—H8F	109.5	H56A—C56—H56C	109.5
H8E—C8B—H8F	109.5	H56B—C56—H56C	109.5
C7—C9B—H9D	109.5	C55—C57—H57A	109.5
C7—C9B—H9E	109.5	C55—C57—H57B	109.5
H9D—C9B—H9E	109.5	H57A—C57—H57B	109.5
C7—C9B—H9F	109.5	C55—C57—H57C	109.5
H9D—C9B—H9F	109.5	H57A—C57—H57C	109.5
H9E—C9B—H9F	109.5	H57B—C57—H57C	109.5
C6—C10—C11	111.54 (18)	C54—C58—C60	111.6 (2)
C6—C10—C12	110.79 (17)	C54—C58—C59	111.1 (2)
C11—C10—C12	110.19 (18)	C60—C58—C59	111.1 (2)
C6—C10—H10A	108.1	C54—C58—H58A	107.6
C11—C10—H10A	108.1	C60—C58—H58A	107.6
C12—C10—H10A	108.1	C59—C58—H58A	107.6
C10—C11—H11A	109.5	C58—C59—H59A	109.5
C10—C11—H11B	109.5	C58—C59—H59B	109.5
H11A—C11—H11B	109.5	H59A—C59—H59B	109.5
C10—C11—H11C	109.5	C58—C59—H59C	109.5
H11A—C11—H11C	109.5	H59A—C59—H59C	109.5
H11B—C11—H11C	109.5	H59B—C59—H59C	109.5
C10—C12—H12A	109.5	C58—C60—H60A	109.5
C10—C12—H12B	109.5	C58—C60—H60B	109.5
H12A—C12—H12B	109.5	H60A—C60—H60B	109.5
C10—C12—H12C	109.5	C58—C60—H60C	109.5
H12A—C12—H12C	109.5	H60A—C60—H60C	109.5
H12B—C12—H12C	109.5	H60B—C60—H60C	109.5
C14—C13—C18	123.85 (18)	C66—C61—O11	117.86 (18)
C14—C13—O3	118.74 (18)	C66—C61—C62	123.39 (19)
C18—C13—O3	117.24 (18)	O11—C61—C62	118.51 (19)
C13—C14—C15	116.2 (2)	C63—C62—C61	116.4 (2)
C13—C14—C19	123.06 (18)	C63—C62—C67	122.1 (2)
C15—C14—C19	120.6 (2)	C61—C62—C67	121.51 (19)
C16—C15—C14	121.7 (2)	C64—C63—C62	121.8 (2)
C16—C15—H15A	119.2	C64—C63—H63A	119.1
C14—C15—H15A	119.2	C62—C63—H63A	119.1
C15—C16—C17	120.1 (2)	C65—C64—C63	119.8 (2)
C15—C16—H16A	119.9	C65—C64—H64A	120.1
C17—C16—H16A	119.9	C63—C64—H64A	120.1
C16—C17—C18	121.2 (2)	C64—C65—C66	121.2 (2)
C16—C17—H17A	119.4	C64—C65—H65A	119.4
C18—C17—H17A	119.4	C66—C65—H65A	119.4
C13—C18—C17	116.8 (2)	C65—C66—C61	117.3 (2)
C13—C18—C22	122.62 (18)	C65—C66—C70	120.4 (2)
C17—C18—C22	120.56 (19)	C61—C66—C70	122.35 (19)
C20—C19—C14	112.65 (19)	C62—C67—C69	114.1 (2)
C20—C19—C21	110.5 (2)	C62—C67—C68	110.8 (2)
C14—C19—C21	110.97 (19)	C69—C67—C68	110.2 (2)
C20—C19—H19A	107.5	C62—C67—H67A	107.2
C14—C19—H19A	107.5	C69—C67—H67A	107.2
C21—C19—H19A	107.5	C68—C67—H67A	107.2
C19—C20—H20A	109.5	C67—C68—H68A	109.5
C19—C20—H20B	109.5	C67—C68—H68B	109.5
H20A—C20—H20B	109.5	H68A—C68—H68B	109.5
C19—C20—H20C	109.5	C67—C68—H68C	109.5
H20A—C20—H20C	109.5	H68A—C68—H68C	109.5
H20B—C20—H20C	109.5	H68B—C68—H68C	109.5
C19—C21—H21A	109.5	C67—C69—H69A	109.5
C19—C21—H21B	109.5	C67—C69—H69B	109.5
H21A—C21—H21B	109.5	H69A—C69—H69B	109.5
C19—C21—H21C	109.5	C67—C69—H69C	109.5
H21A—C21—H21C	109.5	H69A—C69—H69C	109.5
H21B—C21—H21C	109.5	H69B—C69—H69C	109.5
C18—C22—C23	111.40 (19)	C66—C70—C72	111.0 (2)
C18—C22—C24	111.21 (18)	C66—C70—C71	111.35 (19)
C23—C22—C24	110.60 (19)	C72—C70—C71	110.7 (2)
C18—C22—H22A	107.8	C66—C70—H70A	107.9
C23—C22—H22A	107.8	C72—C70—H70A	107.9
C24—C22—H22A	107.8	C71—C70—H70A	107.9
C22—C23—H23A	109.5	C70—C71—H71A	109.5
C22—C23—H23B	109.5	C70—C71—H71B	109.5
H23A—C23—H23B	109.5	H71A—C71—H71B	109.5
C22—C23—H23C	109.5	C70—C71—H71C	109.5
H23A—C23—H23C	109.5	H71A—C71—H71C	109.5
H23B—C23—H23C	109.5	H71B—C71—H71C	109.5
C22—C24—H24A	109.5	C70—C72—H72A	109.5
C22—C24—H24B	109.5	C70—C72—H72B	109.5
H24A—C24—H24B	109.5	H72A—C72—H72B	109.5
C22—C24—H24C	109.5	C70—C72—H72C	109.5
H24A—C24—H24C	109.5	H72A—C72—H72C	109.5
H24B—C24—H24C	109.5	H72B—C72—H72C	109.5
C30—C25—C26	123.69 (19)	O13—C73—H73A	109.5
C30—C25—O6	118.41 (18)	O13—C73—H73B	109.5
C26—C25—O6	117.66 (18)	H73A—C73—H73B	109.5
C27—C26—C25	116.6 (2)	O13—C73—H73C	109.5
C27—C26—C31	122.35 (19)	H73A—C73—H73C	109.5
C25—C26—C31	121.07 (19)	H73B—C73—H73C	109.5
C28—C27—C26	121.4 (2)	O14—C74—H74A	109.5
C28—C27—H27A	119.3	O14—C74—H74B	109.5
C26—C27—H27A	119.3	H74A—C74—H74B	109.5
C29—C28—C27	119.9 (2)	O14—C74—H74C	109.5
C29—C28—H28A	120.0	H74A—C74—H74C	109.5
C27—C28—H28A	120.0	H74B—C74—H74C	109.5
C28—C29—C30	121.5 (2)	O15—C75—H75A	109.5
C28—C29—H29A	119.2	O15—C75—H75B	109.5
C30—C29—H29A	119.2	H75A—C75—H75B	109.5
C25—C30—C29	116.8 (2)	O15—C75—H75C	109.5
C25—C30—C34	123.24 (19)	H75A—C75—H75C	109.5
C29—C30—C34	119.90 (19)	H75B—C75—H75C	109.5
C26—C31—C33	112.89 (19)	O16—C76—H76A	109.5
C26—C31—C32	111.75 (19)	O16—C76—H76B	109.5
C33—C31—C32	109.64 (19)	H76A—C76—H76B	109.5
C26—C31—H31A	107.4	O16—C76—H76C	109.5
C33—C31—H31A	107.4	H76A—C76—H76C	109.5
C32—C31—H31A	107.4	H76B—C76—H76C	109.5
C31—C32—H32A	109.5	O17—C77—H77A	109.5
C31—C32—H32B	109.5	O17—C77—H77B	109.5
H32A—C32—H32B	109.5	H77A—C77—H77B	109.5
C31—C32—H32C	109.5	O17—C77—H77C	109.5
H32A—C32—H32C	109.5	H77A—C77—H77C	109.5
H32B—C32—H32C	109.5	H77B—C77—H77C	109.5
C31—C33—H33A	109.5	O18—C78—H78A	109.5
C31—C33—H33B	109.5	O18—C78—H78B	109.5
H33A—C33—H33B	109.5	H78A—C78—H78B	109.5
C31—C33—H33C	109.5	O18—C78—H78C	109.5
H33A—C33—H33C	109.5	H78A—C78—H78C	109.5
H33B—C33—H33C	109.5	H78B—C78—H78C	109.5
C30—C34—C35	111.6 (2)

O4—P1—O1—La1	1.87 (14)	O6—C25—C30—C29	174.69 (19)
O3—P1—O1—La1	−124.76 (10)	C26—C25—C30—C34	−177.1 (2)
O2—P1—O1—La1	127.90 (10)	O6—C25—C30—C34	−2.9 (3)
O4—P1—O2—C1	−71.19 (16)	C28—C29—C30—C25	−0.5 (3)
O1—P1—O2—C1	161.92 (14)	C28—C29—C30—C34	177.1 (2)
O3—P1—O2—C1	45.26 (16)	C27—C26—C31—C33	−16.5 (3)
O4—P1—O3—C13	−46.79 (17)	C25—C26—C31—C33	164.8 (2)
O1—P1—O3—C13	82.59 (16)	C27—C26—C31—C32	107.7 (2)
O2—P1—O3—C13	−166.11 (15)	C25—C26—C31—C32	−71.0 (3)
O8—P2—O5—La1	−16.7 (2)	C25—C30—C34—C35	−125.6 (2)
O6—P2—O5—La1	−144.55 (15)	C29—C30—C34—C35	56.9 (3)
O7—P2—O5—La1	108.41 (16)	C25—C30—C34—C36	110.6 (2)
O8—P2—O6—C25	−32.70 (18)	C29—C30—C34—C36	−66.9 (3)
O5—P2—O6—C25	97.82 (17)	P2—O7—C37—C38	91.1 (2)
O7—P2—O6—C25	−153.29 (16)	P2—O7—C37—C42	−95.1 (2)
O8—P2—O7—C37	−64.77 (18)	C42—C37—C38—C39	4.8 (3)
O5—P2—O7—C37	168.40 (16)	O7—C37—C38—C39	178.3 (2)
O6—P2—O7—C37	54.27 (18)	C42—C37—C38—C43	−172.0 (2)
O12—P3—O9—La1	−25.24 (18)	O7—C37—C38—C43	1.4 (3)
O11—P3—O9—La1	100.24 (14)	C37—C38—C39—C40	−1.9 (4)
O10—P3—O9—La1	−152.05 (12)	C43—C38—C39—C40	175.0 (2)
O12—P3—O10—C49	−26.25 (17)	C38—C39—C40—C41	−0.7 (4)
O9—P3—O10—C49	103.72 (16)	C39—C40—C41—C42	0.9 (5)
O11—P3—O10—C49	−147.25 (15)	C40—C41—C42—C37	1.7 (4)
O12—P3—O11—C61	−72.75 (19)	C40—C41—C42—C46	−176.1 (3)
O9—P3—O11—C61	160.13 (17)	C38—C37—C42—C41	−4.6 (4)
O10—P3—O11—C61	45.98 (18)	O7—C37—C42—C41	−178.2 (2)
P1—O2—C1—C6	−91.50 (19)	C38—C37—C42—C46	173.2 (2)
P1—O2—C1—C2	93.41 (19)	O7—C37—C42—C46	−0.4 (3)
C6—C1—C2—C3	3.2 (3)	C37—C38—C43—C44	−123.0 (3)
O2—C1—C2—C3	178.00 (17)	C39—C38—C43—C44	60.3 (3)
C6—C1—C2—C7	−171.85 (18)	C37—C38—C43—C45	112.9 (2)
O2—C1—C2—C7	3.0 (3)	C39—C38—C43—C45	−63.8 (3)
C1—C2—C3—C4	−1.0 (3)	C41—C42—C46—C48B	101.3 (6)
C7—C2—C3—C4	173.96 (19)	C37—C42—C46—C48B	−76.3 (6)
C2—C3—C4—C5	−1.1 (3)	C41—C42—C46—C47A	−61.0 (4)
C3—C4—C5—C6	1.1 (3)	C37—C42—C46—C47A	121.3 (3)
C4—C5—C6—C1	1.0 (3)	C41—C42—C46—C48A	69.2 (4)
C4—C5—C6—C10	−176.56 (19)	C37—C42—C46—C48A	−108.5 (3)
C2—C1—C6—C5	−3.2 (3)	C41—C42—C46—C47B	−17.0 (5)
O2—C1—C6—C5	−178.01 (16)	C37—C42—C46—C47B	165.3 (5)
C2—C1—C6—C10	174.26 (18)	P3—O10—C49—C54	88.7 (2)
O2—C1—C6—C10	−0.5 (3)	P3—O10—C49—C50	−95.5 (2)
C3—C2—C7—C8B	61.2 (12)	C54—C49—C50—C51	−0.4 (3)
C1—C2—C7—C8B	−124.0 (12)	O10—C49—C50—C51	−175.95 (17)
C3—C2—C7—C8A	25.8 (3)	C54—C49—C50—C55	173.96 (19)
C1—C2—C7—C8A	−159.4 (2)	O10—C49—C50—C55	−1.6 (3)
C3—C2—C7—C9A	−98.9 (2)	C49—C50—C51—C52	0.4 (3)
C1—C2—C7—C9A	75.9 (2)	C55—C50—C51—C52	−173.9 (2)
C3—C2—C7—C9B	−59.1 (10)	C50—C51—C52—C53	−0.1 (3)
C1—C2—C7—C9B	115.7 (10)	C51—C52—C53—C54	−0.2 (3)
C5—C6—C10—C11	−60.2 (2)	C50—C49—C54—C53	0.1 (3)
C1—C6—C10—C11	122.4 (2)	O10—C49—C54—C53	175.65 (18)
C5—C6—C10—C12	63.0 (2)	C50—C49—C54—C58	−177.80 (19)
C1—C6—C10—C12	−114.4 (2)	O10—C49—C54—C58	−2.3 (3)
P1—O3—C13—C14	85.3 (2)	C52—C53—C54—C49	0.2 (3)
P1—O3—C13—C18	−99.27 (19)	C52—C53—C54—C58	178.2 (2)
C18—C13—C14—C15	2.2 (3)	C51—C50—C55—C56	−25.1 (3)
O3—C13—C14—C15	177.36 (17)	C49—C50—C55—C56	160.75 (19)
C18—C13—C14—C19	−174.24 (19)	C51—C50—C55—C57	97.2 (2)
O3—C13—C14—C19	0.9 (3)	C49—C50—C55—C57	−76.9 (2)
C13—C14—C15—C16	−0.1 (3)	C49—C54—C58—C60	−123.7 (2)
C19—C14—C15—C16	176.4 (2)	C53—C54—C58—C60	58.5 (3)
C14—C15—C16—C17	−1.5 (3)	C49—C54—C58—C59	111.8 (2)
C15—C16—C17—C18	1.1 (3)	C53—C54—C58—C59	−66.1 (3)
C14—C13—C18—C17	−2.6 (3)	P3—O11—C61—C66	−95.8 (2)
O3—C13—C18—C17	−177.81 (17)	P3—O11—C61—C62	89.7 (2)
C14—C13—C18—C22	176.43 (19)	C66—C61—C62—C63	3.5 (3)
O3—C13—C18—C22	1.2 (3)	O11—C61—C62—C63	177.7 (2)
C16—C17—C18—C13	0.9 (3)	C66—C61—C62—C67	−174.9 (2)
C16—C17—C18—C22	−178.16 (19)	O11—C61—C62—C67	−0.7 (3)
C13—C14—C19—C20	−130.0 (2)	C61—C62—C63—C64	−2.6 (4)
C15—C14—C19—C20	53.7 (3)	C67—C62—C63—C64	175.8 (2)
C13—C14—C19—C21	105.5 (3)	C62—C63—C64—C65	0.7 (4)
C15—C14—C19—C21	−70.8 (3)	C63—C64—C65—C66	0.4 (4)
C13—C18—C22—C23	116.2 (2)	C64—C65—C66—C61	0.4 (4)
C17—C18—C22—C23	−64.8 (3)	C64—C65—C66—C70	−178.3 (2)
C13—C18—C22—C24	−119.9 (2)	O11—C61—C66—C65	−176.70 (19)
C17—C18—C22—C24	59.1 (3)	C62—C61—C66—C65	−2.5 (3)
P2—O6—C25—C30	88.2 (2)	O11—C61—C66—C70	1.9 (3)
P2—O6—C25—C26	−97.3 (2)	C62—C61—C66—C70	176.2 (2)
C30—C25—C26—C27	0.4 (3)	C63—C62—C67—C69	17.9 (3)
O6—C25—C26—C27	−173.84 (19)	C61—C62—C67—C69	−163.8 (2)
C30—C25—C26—C31	179.2 (2)	C63—C62—C67—C68	−107.2 (3)
O6—C25—C26—C31	4.9 (3)	C61—C62—C67—C68	71.2 (3)
C25—C26—C27—C28	−1.3 (3)	C65—C66—C70—C72	68.5 (3)
C31—C26—C27—C28	179.9 (2)	C61—C66—C70—C72	−110.1 (3)
C26—C27—C28—C29	1.3 (4)	C65—C66—C70—C71	−55.3 (3)
C27—C28—C29—C30	−0.3 (4)	C61—C66—C70—C71	126.1 (2)
C26—C25—C30—C29	0.5 (3)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O13—H79···O12	0.86 (3)	1.78 (3)	2.634 (2)	176 (3)
O14—H80···O4	0.79 (3)	2.23 (3)	2.920 (2)	147 (2)
O15—H81···O4	0.79 (3)	1.83 (3)	2.589 (2)	158 (3)
O16—H82···O18	0.86 (4)	1.84 (4)	2.693 (3)	169 (3)
O17—H83···O8	0.80 (3)	2.05 (3)	2.804 (2)	158 (3)
O18—H84···O8	0.98 (4)	1.78 (4)	2.728 (2)	162 (3)
C73—H73C···O7	0.98	2.56	3.216 (3)	124
C74—H74C···O13	0.98	2.66	3.197 (3)	115
C75—H75C···O9	0.98	2.62	3.205 (3)	119
C77—H77A···O11	0.98	2.68	3.168 (3)	111
C77—H77C···O18	0.98	2.57	3.264 (3)	128

Tris[bis(2,6-diisopropylphenyl) phosphato-κO]pentakis(methanol-κO)cerium methanol monosolvate (Ce-2) top

Crystal data top

[Ce(C₂₄H₃₄O₄P)₃(CH₄O)₅]·CH₄O	F(000) = 3364
M_r = 1584.81	D_x = 1.242 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
a = 23.578 (2) Å	Cell parameters from 9910 reflections
b = 10.6366 (10) Å	θ = 2.2–30.0°
c = 33.808 (3) Å	µ = 0.66 mm⁻¹
β = 92.022 (2)°	T = 150 K
V = 8473.6 (14) Å³	Plate, colourless
Z = 4	0.35 × 0.25 × 0.05 mm

Data collection top

Bruker APEXII CCD area detector diffractometer	25854 independent reflections
Radiation source: fine-focus sealed tube	20048 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.052
ω scans	θ_max = 30.5°, θ_min = 2.1°
Absorption correction: multi-scan (SADABS; Bruker, 2008)	h = −33→33
T_min = 0.840, T_max = 0.982	k = −15→15
101586 measured reflections	l = −48→48

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.039	Hydrogen site location: mixed
wR(F²) = 0.091	H atoms treated by a mixture of independent and constrained refinement
S = 1.01	w = 1/[σ²(F_o²) + (0.0431P)² + 1.4954P] where P = (F_o² + 2F_c²)/3
25854 reflections	(Δ/σ)_max = 0.001
973 parameters	Δρ_max = 0.98 e Å⁻³
13 restraints	Δρ_min = −0.48 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ce1	0.21422 (2)	0.01294 (2)	0.12299 (2)	0.01753 (3)
P1	0.30328 (2)	0.10469 (4)	0.04177 (2)	0.01908 (10)
P2	0.28939 (2)	0.07835 (5)	0.21977 (2)	0.02113 (10)
P3	0.08951 (2)	−0.20054 (5)	0.12658 (2)	0.02177 (10)
O1	0.29338 (5)	0.09238 (12)	0.08499 (4)	0.0226 (3)
O2	0.32179 (5)	0.24705 (11)	0.03534 (4)	0.0196 (3)
O3	0.36023 (6)	0.03639 (12)	0.02913 (4)	0.0218 (3)
O4	0.25489 (6)	0.06355 (13)	0.01518 (4)	0.0255 (3)
O5	0.28039 (6)	0.05193 (13)	0.17654 (4)	0.0241 (3)
O6	0.34314 (6)	0.16727 (12)	0.22707 (4)	0.0233 (3)
O7	0.31348 (6)	−0.05130 (13)	0.23715 (4)	0.0259 (3)
O8	0.23924 (6)	0.12608 (13)	0.24071 (4)	0.0267 (3)
O9	0.12367 (6)	−0.09139 (13)	0.11265 (4)	0.0248 (3)
O10	0.04585 (6)	−0.24623 (13)	0.09216 (4)	0.0234 (3)
O11	0.04735 (6)	−0.13849 (13)	0.15679 (4)	0.0262 (3)
O12	0.12228 (6)	−0.30854 (13)	0.14323 (4)	0.0277 (3)
O13	0.22163 (7)	−0.19830 (14)	0.15574 (5)	0.0290 (3)
O14	0.23598 (7)	−0.14976 (14)	0.06922 (5)	0.0300 (3)
O15	0.16859 (6)	0.09149 (16)	0.05943 (5)	0.0327 (4)
O16	0.19658 (7)	0.24764 (15)	0.12966 (5)	0.0367 (4)
O17	0.15667 (7)	0.05986 (16)	0.18331 (5)	0.0306 (3)
O18	0.19735 (10)	0.33657 (19)	0.20427 (6)	0.0611 (6)
C1	0.34829 (8)	0.29098 (16)	0.00117 (5)	0.0198 (4)
C2	0.31395 (9)	0.33868 (18)	−0.02991 (6)	0.0243 (4)
C3	0.34141 (10)	0.3847 (2)	−0.06274 (6)	0.0319 (5)
H3A	0.319466	0.416209	−0.084658	0.038*
C4	0.39997 (10)	0.3853 (2)	−0.06406 (6)	0.0343 (5)
H4A	0.417816	0.415664	−0.086927	0.041*
C5	0.43250 (9)	0.34182 (19)	−0.03221 (6)	0.0290 (4)
H5A	0.472695	0.344259	−0.033268	0.035*
C6	0.40764 (8)	0.29439 (16)	0.00151 (6)	0.0212 (4)
C7	0.24994 (9)	0.34869 (19)	−0.02632 (6)	0.0300 (4)
H7A	0.237392	0.272120	−0.011864	0.036*	0.755 (5)
H7B	0.238994	0.313825	−0.000204	0.036*	0.245 (5)
C8A	0.21600 (17)	0.3527 (5)	−0.06562 (10)	0.0584 (12)	0.755 (5)
H8A	0.175339	0.351354	−0.060552	0.088*	0.755 (5)
H8B	0.225683	0.279481	−0.081632	0.088*	0.755 (5)
H8C	0.225210	0.429829	−0.079890	0.088*	0.755 (5)
C9A	0.23611 (15)	0.4620 (3)	−0.00072 (12)	0.0453 (9)	0.755 (5)
H9A	0.195417	0.462617	0.004272	0.068*	0.755 (5)
H9B	0.246269	0.539402	−0.014499	0.068*	0.755 (5)
H9C	0.257749	0.456695	0.024507	0.068*	0.755 (5)
C8B	0.2200 (6)	0.2748 (13)	−0.0595 (3)	0.0584 (12)	0.245 (5)
H8D	0.231178	0.186159	−0.057708	0.088*	0.245 (5)
H8E	0.230677	0.308789	−0.085143	0.088*	0.245 (5)
H8F	0.178807	0.281758	−0.057071	0.088*	0.245 (5)
C9B	0.2351 (5)	0.4885 (4)	−0.0282 (4)	0.0453 (9)	0.245 (5)
H9D	0.260431	0.535193	−0.009915	0.068*	0.245 (5)
H9E	0.195685	0.500436	−0.020707	0.068*	0.245 (5)
H9F	0.239635	0.519434	−0.055215	0.068*	0.245 (5)
C10	0.44476 (8)	0.25384 (18)	0.03663 (6)	0.0258 (4)
H10A	0.419513	0.221108	0.057440	0.031*
C11	0.48556 (10)	0.1487 (2)	0.02579 (8)	0.0399 (6)
H11A	0.463944	0.077886	0.014426	0.060*
H11B	0.506850	0.120742	0.049608	0.060*
H11C	0.512040	0.179977	0.006374	0.060*
C12	0.47797 (10)	0.3665 (2)	0.05408 (7)	0.0366 (5)
H12A	0.451389	0.433381	0.060793	0.055*
H12B	0.504263	0.397937	0.034557	0.055*
H12C	0.499425	0.339997	0.077993	0.055*
C13	0.36426 (8)	−0.09344 (17)	0.02184 (6)	0.0216 (4)
C14	0.34937 (9)	−0.13911 (18)	−0.01574 (6)	0.0252 (4)
C15	0.35648 (10)	−0.2680 (2)	−0.02180 (7)	0.0332 (5)
H15A	0.346281	−0.302956	−0.046915	0.040*
C16	0.37795 (10)	−0.34579 (19)	0.00778 (7)	0.0342 (5)
H16A	0.381911	−0.433332	0.003050	0.041*
C17	0.39365 (9)	−0.29604 (19)	0.04427 (7)	0.0309 (5)
H17A	0.408666	−0.350188	0.064381	0.037*
C18	0.38797 (8)	−0.16805 (18)	0.05227 (6)	0.0242 (4)
C19	0.32897 (9)	−0.0538 (2)	−0.04966 (6)	0.0301 (4)
H19A	0.320428	0.030410	−0.038139	0.036*
C20	0.27527 (13)	−0.1012 (3)	−0.07039 (9)	0.0594 (8)
H20A	0.246001	−0.113997	−0.050914	0.089*
H20B	0.283041	−0.180970	−0.083621	0.089*
H20C	0.261961	−0.039187	−0.090056	0.089*
C21	0.37565 (13)	−0.0358 (4)	−0.07905 (10)	0.0727 (11)
H21A	0.361618	0.017447	−0.100936	0.109*
H21B	0.386954	−0.117762	−0.089391	0.109*
H21C	0.408458	0.004588	−0.065747	0.109*
C22	0.40744 (9)	−0.1143 (2)	0.09196 (6)	0.0315 (5)
H22A	0.400832	−0.021474	0.091049	0.038*
C23	0.37349 (11)	−0.1671 (3)	0.12535 (7)	0.0454 (6)
H23A	0.332870	−0.157660	0.118873	0.068*
H23B	0.383115	−0.121482	0.149853	0.068*
H23C	0.382504	−0.256447	0.128923	0.068*
C24	0.47092 (11)	−0.1357 (3)	0.09982 (8)	0.0499 (7)
H24A	0.491854	−0.106346	0.077060	0.075*
H24B	0.478091	−0.225632	0.103928	0.075*
H24C	0.483518	−0.088996	0.123514	0.075*
C25	0.34420 (8)	0.29839 (18)	0.23275 (6)	0.0230 (4)
C26	0.35509 (9)	0.37403 (19)	0.19990 (6)	0.0255 (4)
C27	0.36166 (10)	0.50216 (19)	0.20689 (7)	0.0320 (5)
H27A	0.369443	0.556319	0.185412	0.038*
C28	0.35712 (11)	0.5527 (2)	0.24442 (7)	0.0375 (5)
H28A	0.361453	0.640682	0.248409	0.045*
C29	0.34629 (10)	0.4752 (2)	0.27594 (7)	0.0344 (5)
H29A	0.343243	0.510720	0.301570	0.041*
C30	0.33972 (9)	0.34558 (19)	0.27099 (6)	0.0270 (4)
C31	0.35996 (10)	0.3168 (2)	0.15885 (6)	0.0296 (4)
H31A	0.327752	0.256535	0.154706	0.036*
C32	0.41517 (11)	0.2426 (3)	0.15541 (7)	0.0439 (6)
H32A	0.418032	0.179742	0.176571	0.066*
H32B	0.447537	0.300245	0.157791	0.066*
H32C	0.415283	0.200359	0.129653	0.066*
C33	0.35539 (12)	0.4154 (2)	0.12580 (7)	0.0416 (6)
H33A	0.321895	0.468029	0.129535	0.062*
H33B	0.351846	0.372971	0.100098	0.062*
H33C	0.389496	0.468079	0.126651	0.062*
C34	0.33078 (11)	0.2629 (2)	0.30658 (6)	0.0350 (5)
H34A	0.323623	0.175322	0.296887	0.042*
C35	0.27933 (13)	0.3044 (3)	0.32947 (8)	0.0535 (7)
H35A	0.245576	0.304838	0.311700	0.080*
H35B	0.285866	0.389182	0.340040	0.080*
H35C	0.273522	0.245906	0.351343	0.080*
C36	0.38428 (13)	0.2608 (3)	0.33351 (8)	0.0536 (7)
H36A	0.416239	0.229057	0.318667	0.080*
H36B	0.378128	0.205878	0.356225	0.080*
H36C	0.392749	0.346196	0.342876	0.080*
C37	0.33918 (9)	−0.07172 (19)	0.27480 (6)	0.0288 (4)
C38	0.30493 (10)	−0.1077 (2)	0.30579 (7)	0.0344 (5)
C39	0.33223 (13)	−0.1308 (3)	0.34240 (8)	0.0529 (7)
H39A	0.310337	−0.153129	0.364388	0.063*
C40	0.39027 (15)	−0.1218 (3)	0.34716 (10)	0.0654 (9)
H40A	0.408072	−0.136877	0.372363	0.078*
C41	0.42264 (12)	−0.0910 (3)	0.31537 (10)	0.0581 (8)
H41A	0.462724	−0.086521	0.319016	0.070*
C42	0.39818 (10)	−0.0662 (2)	0.27810 (8)	0.0393 (6)
C43	0.24157 (10)	−0.1289 (2)	0.30063 (7)	0.0374 (5)
H43A	0.230074	−0.105760	0.272826	0.045*
C44	0.20794 (15)	−0.0466 (3)	0.32826 (11)	0.0702 (9)
H44A	0.218034	0.041790	0.324285	0.105*
H44B	0.216904	−0.070462	0.355766	0.105*
H44C	0.167248	−0.058090	0.322486	0.105*
C45	0.22765 (12)	−0.2682 (3)	0.30636 (9)	0.0520 (7)
H45A	0.248450	−0.318694	0.287435	0.078*
H45B	0.186790	−0.281412	0.301923	0.078*
H45C	0.238815	−0.293635	0.333387	0.078*
C46	0.43483 (10)	−0.0403 (2)	0.24297 (9)	0.0472 (7)
H46A	0.408062	−0.020271	0.220243	0.057*	0.781 (5)
H46B	0.418376	0.027464	0.225563	0.057*	0.219 (5)
C47A	0.47339 (15)	0.0735 (3)	0.24818 (13)	0.0568 (11)	0.781 (5)
H47A	0.450510	0.147684	0.253982	0.085*	0.781 (5)
H47B	0.493705	0.087641	0.223781	0.085*	0.781 (5)
H47C	0.500809	0.058369	0.270122	0.085*	0.781 (5)
C48A	0.4685 (2)	−0.1546 (4)	0.23049 (16)	0.0676 (13)	0.781 (5)
H48A	0.442563	−0.225359	0.225518	0.101*	0.781 (5)
H48B	0.496172	−0.177081	0.251614	0.101*	0.781 (5)
H48C	0.488415	−0.135197	0.206281	0.101*	0.781 (5)
C47B	0.4925 (3)	−0.0026 (14)	0.2613 (4)	0.0568 (11)	0.219 (5)
H47D	0.487565	0.067744	0.279639	0.085*	0.219 (5)
H47E	0.517750	0.022940	0.240390	0.085*	0.219 (5)
H47F	0.509124	−0.074255	0.275807	0.085*	0.219 (5)
C48B	0.4415 (8)	−0.1630 (11)	0.2206 (6)	0.0676 (13)	0.219 (5)
H48D	0.405153	−0.185985	0.207648	0.101*	0.219 (5)
H48E	0.453387	−0.229424	0.239228	0.101*	0.219 (5)
H48F	0.470229	−0.152730	0.200647	0.101*	0.219 (5)
C49	0.05400 (8)	−0.35396 (18)	0.06862 (6)	0.0233 (4)
C50	0.07785 (8)	−0.33788 (19)	0.03193 (6)	0.0253 (4)
C51	0.08230 (9)	−0.4431 (2)	0.00782 (6)	0.0297 (4)
H51A	0.098829	−0.435172	−0.017281	0.036*
C52	0.06295 (10)	−0.5594 (2)	0.01992 (7)	0.0335 (5)
H52A	0.065982	−0.630532	0.003131	0.040*
C53	0.03929 (9)	−0.5715 (2)	0.05641 (7)	0.0316 (5)
H53A	0.026322	−0.651753	0.064479	0.038*
C54	0.03383 (9)	−0.4695 (2)	0.08179 (6)	0.0267 (4)
C55	0.09320 (9)	−0.2077 (2)	0.01737 (6)	0.0279 (4)
H55A	0.109273	−0.158828	0.040418	0.034*
C56	0.13686 (10)	−0.2067 (2)	−0.01509 (7)	0.0402 (6)
H56A	0.169418	−0.258998	−0.006889	0.060*
H56B	0.149617	−0.120351	−0.019518	0.060*
H56C	0.119476	−0.240266	−0.039651	0.060*
C57	0.03877 (10)	−0.1419 (2)	0.00247 (7)	0.0382 (5)
H57A	0.012070	−0.137025	0.023987	0.057*
H57B	0.021546	−0.189832	−0.019610	0.057*
H57C	0.047856	−0.056911	−0.006490	0.057*
C58	0.00545 (10)	−0.4857 (2)	0.12105 (7)	0.0349 (5)
H58A	0.008588	−0.403985	0.135566	0.042*
C59	−0.05763 (12)	−0.5150 (3)	0.11451 (10)	0.0589 (8)
H59A	−0.076010	−0.446410	0.099548	0.088*
H59B	−0.075306	−0.523744	0.140167	0.088*
H59C	−0.062042	−0.593646	0.099609	0.088*
C60	0.03519 (14)	−0.5857 (3)	0.14664 (8)	0.0634 (9)
H60A	0.075714	−0.565827	0.149530	0.095*
H60B	0.030408	−0.668151	0.134023	0.095*
H60C	0.018567	−0.587311	0.172792	0.095*
C61	−0.00361 (9)	−0.18657 (19)	0.17076 (6)	0.0258 (4)
C62	−0.00173 (9)	−0.2619 (2)	0.20481 (6)	0.0314 (5)
C63	−0.05374 (11)	−0.3032 (3)	0.21817 (7)	0.0430 (6)
H63A	−0.054345	−0.356843	0.240605	0.052*
C64	−0.10443 (11)	−0.2682 (3)	0.19968 (8)	0.0454 (6)
H64A	−0.139307	−0.297323	0.209524	0.054*
C65	−0.10447 (10)	−0.1916 (2)	0.16720 (7)	0.0397 (6)
H65A	−0.139653	−0.167633	0.154872	0.048*
C66	−0.05393 (9)	−0.1476 (2)	0.15168 (6)	0.0287 (4)
C67	0.05385 (11)	−0.2921 (3)	0.22668 (7)	0.0411 (6)
H67A	0.081862	−0.313914	0.206240	0.049*
C68	0.07694 (16)	−0.1770 (4)	0.24884 (10)	0.0803 (11)
H68A	0.079073	−0.105944	0.230502	0.120*
H68B	0.114919	−0.195588	0.260037	0.120*
H68C	0.051659	−0.155550	0.270226	0.120*
C69	0.05052 (14)	−0.4046 (3)	0.25450 (9)	0.0703 (10)
H69A	0.036127	−0.477863	0.239700	0.105*
H69B	0.024879	−0.385034	0.275841	0.105*
H69C	0.088428	−0.423255	0.265819	0.105*
C70	−0.05522 (10)	−0.0598 (2)	0.11634 (7)	0.0340 (5)
H70A	−0.015341	−0.050390	0.107634	0.041*
C71	−0.09016 (13)	−0.1137 (3)	0.08169 (8)	0.0556 (8)
H71A	−0.076451	−0.198347	0.075659	0.083*
H71B	−0.086410	−0.059597	0.058475	0.083*
H71C	−0.130123	−0.118081	0.088606	0.083*
C72	−0.07616 (17)	0.0699 (3)	0.12756 (9)	0.0698 (10)
H72A	−0.050803	0.105456	0.148262	0.105*
H72B	−0.114635	0.063341	0.137428	0.105*
H72C	−0.076565	0.124716	0.104251	0.105*
C73	0.25737 (10)	−0.2664 (2)	0.18284 (7)	0.0339 (5)
H73A	0.264245	−0.350679	0.172291	0.051*
H73B	0.238924	−0.273524	0.208274	0.051*
H73C	0.293586	−0.222101	0.186653	0.051*
C74	0.23874 (10)	−0.2839 (2)	0.06671 (7)	0.0364 (5)
H74A	0.261607	−0.307970	0.044265	0.055*
H74B	0.200330	−0.318082	0.062920	0.055*
H74C	0.256189	−0.317655	0.091218	0.055*
C75	0.11289 (10)	0.1276 (2)	0.04761 (8)	0.0419 (6)
H75A	0.109179	0.127956	0.018650	0.063*
H75B	0.105136	0.211957	0.057720	0.063*
H75C	0.085718	0.067819	0.058263	0.063*
C76	0.20096 (12)	0.3504 (2)	0.10285 (9)	0.0498 (7)
H76A	0.226047	0.414765	0.114622	0.075*
H76B	0.163234	0.386471	0.097429	0.075*
H76C	0.216601	0.320591	0.078065	0.075*
C77	0.10227 (9)	0.1222 (2)	0.18120 (7)	0.0386 (5)
H77A	0.074614	0.072400	0.195472	0.058*
H77B	0.089454	0.130659	0.153438	0.058*
H77C	0.105810	0.205705	0.193251	0.058*
C78	0.18877 (16)	0.4496 (3)	0.22186 (10)	0.0662 (9)
H78A	0.164533	0.438242	0.244551	0.079*
H78B	0.170243	0.507061	0.202786	0.079*
H78C	0.225339	0.484966	0.230932	0.079*
H79	0.1937 (12)	−0.236 (3)	0.1541 (8)	0.045 (8)*
H80	0.2376 (12)	−0.119 (3)	0.0496 (8)	0.048 (9)*
H81	0.1880 (13)	0.085 (3)	0.0401 (9)	0.062 (10)*
H82	0.1961 (12)	0.277 (3)	0.1532 (9)	0.055 (9)*
H83	0.1721 (12)	0.080 (3)	0.2025 (9)	0.052 (9)*
H84	0.2165 (14)	0.280 (3)	0.2209 (9)	0.088 (12)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ce1	0.01626 (5)	0.01882 (5)	0.01766 (5)	−0.00024 (4)	0.00289 (3)	0.00050 (4)
P1	0.0181 (2)	0.0170 (2)	0.0225 (2)	−0.00095 (17)	0.00571 (18)	−0.00089 (17)
P2	0.0223 (2)	0.0200 (2)	0.0209 (2)	−0.00057 (18)	−0.00069 (19)	0.00000 (18)
P3	0.0176 (2)	0.0270 (3)	0.0207 (2)	−0.00327 (19)	0.00204 (18)	−0.00023 (19)
O1	0.0215 (7)	0.0234 (7)	0.0231 (7)	−0.0018 (5)	0.0054 (5)	0.0024 (5)
O2	0.0214 (7)	0.0162 (6)	0.0217 (7)	0.0001 (5)	0.0076 (5)	0.0003 (5)
O3	0.0200 (7)	0.0147 (6)	0.0312 (7)	0.0002 (5)	0.0073 (6)	−0.0012 (5)
O4	0.0213 (7)	0.0282 (7)	0.0271 (7)	−0.0036 (6)	0.0037 (6)	−0.0059 (6)
O5	0.0234 (7)	0.0263 (7)	0.0225 (7)	−0.0027 (6)	−0.0006 (5)	−0.0024 (5)
O6	0.0244 (7)	0.0196 (6)	0.0256 (7)	−0.0016 (5)	−0.0026 (6)	−0.0006 (5)
O7	0.0303 (8)	0.0201 (7)	0.0272 (7)	−0.0002 (6)	−0.0014 (6)	0.0021 (5)
O8	0.0274 (7)	0.0286 (7)	0.0241 (7)	0.0019 (6)	0.0024 (6)	−0.0010 (6)
O9	0.0202 (7)	0.0282 (7)	0.0261 (7)	−0.0039 (5)	0.0034 (6)	0.0019 (6)
O10	0.0201 (7)	0.0266 (7)	0.0235 (7)	−0.0011 (5)	−0.0001 (5)	−0.0049 (5)
O11	0.0218 (7)	0.0332 (8)	0.0239 (7)	−0.0060 (6)	0.0060 (6)	−0.0034 (6)
O12	0.0231 (7)	0.0292 (8)	0.0306 (8)	−0.0025 (6)	−0.0010 (6)	0.0044 (6)
O13	0.0224 (8)	0.0275 (8)	0.0368 (9)	−0.0032 (6)	−0.0039 (6)	0.0095 (6)
O14	0.0369 (9)	0.0250 (8)	0.0288 (8)	−0.0025 (6)	0.0092 (7)	−0.0041 (6)
O15	0.0195 (7)	0.0504 (10)	0.0283 (8)	0.0062 (7)	0.0016 (6)	0.0111 (7)
O16	0.0482 (10)	0.0250 (8)	0.0373 (10)	0.0054 (7)	0.0091 (8)	−0.0019 (7)
O17	0.0273 (8)	0.0406 (9)	0.0240 (8)	0.0042 (7)	0.0043 (6)	−0.0070 (7)
O18	0.0875 (16)	0.0434 (11)	0.0510 (12)	0.0245 (11)	−0.0186 (11)	−0.0139 (9)
C1	0.0251 (10)	0.0149 (8)	0.0199 (9)	−0.0010 (7)	0.0083 (7)	−0.0023 (7)
C2	0.0286 (11)	0.0214 (9)	0.0231 (10)	−0.0012 (8)	0.0022 (8)	−0.0021 (7)
C3	0.0446 (13)	0.0308 (11)	0.0202 (10)	−0.0031 (9)	0.0010 (9)	0.0005 (8)
C4	0.0482 (14)	0.0330 (12)	0.0224 (10)	−0.0085 (10)	0.0125 (10)	0.0001 (9)
C5	0.0291 (11)	0.0255 (10)	0.0332 (11)	−0.0041 (8)	0.0127 (9)	−0.0055 (8)
C6	0.0227 (9)	0.0148 (8)	0.0265 (10)	−0.0014 (7)	0.0065 (8)	−0.0037 (7)
C7	0.0262 (11)	0.0309 (11)	0.0325 (11)	0.0008 (8)	−0.0043 (9)	0.0031 (9)
C8A	0.0394 (19)	0.089 (4)	0.045 (2)	−0.012 (2)	−0.0170 (15)	0.008 (2)
C9A	0.0325 (16)	0.0401 (18)	0.063 (2)	0.0117 (13)	0.0011 (17)	−0.0051 (17)
C8B	0.0394 (19)	0.089 (4)	0.045 (2)	−0.012 (2)	−0.0170 (15)	0.008 (2)
C9B	0.0325 (16)	0.0401 (18)	0.063 (2)	0.0117 (13)	0.0011 (17)	−0.0051 (17)
C10	0.0197 (9)	0.0223 (9)	0.0355 (11)	−0.0005 (7)	0.0044 (8)	0.0022 (8)
C11	0.0260 (11)	0.0262 (11)	0.0679 (17)	0.0041 (9)	0.0065 (11)	0.0022 (11)
C12	0.0329 (12)	0.0314 (12)	0.0450 (14)	−0.0066 (9)	−0.0042 (10)	0.0008 (10)
C13	0.0205 (9)	0.0163 (8)	0.0286 (10)	−0.0005 (7)	0.0089 (8)	−0.0021 (7)
C14	0.0257 (10)	0.0236 (10)	0.0268 (10)	−0.0011 (8)	0.0086 (8)	−0.0026 (8)
C15	0.0377 (13)	0.0279 (11)	0.0346 (12)	−0.0041 (9)	0.0086 (10)	−0.0094 (9)
C16	0.0390 (13)	0.0169 (9)	0.0476 (14)	0.0004 (8)	0.0136 (11)	−0.0039 (9)
C17	0.0349 (12)	0.0200 (10)	0.0385 (12)	0.0035 (8)	0.0096 (10)	0.0057 (8)
C18	0.0226 (10)	0.0210 (9)	0.0294 (10)	0.0009 (7)	0.0078 (8)	0.0011 (8)
C19	0.0332 (12)	0.0352 (11)	0.0222 (10)	0.0031 (9)	0.0051 (9)	−0.0011 (8)
C20	0.0518 (18)	0.070 (2)	0.0550 (18)	−0.0065 (15)	−0.0138 (14)	0.0038 (15)
C21	0.0461 (17)	0.111 (3)	0.062 (2)	0.0136 (17)	0.0164 (15)	0.052 (2)
C22	0.0327 (12)	0.0293 (11)	0.0324 (12)	0.0059 (9)	−0.0009 (9)	−0.0001 (9)
C23	0.0409 (14)	0.0643 (18)	0.0313 (13)	0.0017 (12)	0.0062 (11)	−0.0022 (12)
C24	0.0349 (14)	0.0705 (19)	0.0443 (15)	−0.0051 (13)	0.0019 (11)	0.0001 (13)
C25	0.0221 (10)	0.0205 (9)	0.0261 (10)	−0.0012 (7)	−0.0040 (8)	−0.0013 (7)
C26	0.0247 (10)	0.0247 (10)	0.0270 (10)	−0.0019 (8)	−0.0016 (8)	0.0007 (8)
C27	0.0385 (12)	0.0244 (11)	0.0329 (11)	−0.0053 (9)	−0.0002 (9)	0.0036 (8)
C28	0.0467 (14)	0.0227 (10)	0.0429 (14)	−0.0039 (10)	−0.0011 (11)	−0.0062 (9)
C29	0.0404 (13)	0.0304 (11)	0.0320 (12)	−0.0025 (9)	−0.0019 (10)	−0.0087 (9)
C30	0.0299 (11)	0.0252 (10)	0.0257 (10)	−0.0013 (8)	−0.0023 (8)	−0.0020 (8)
C31	0.0368 (12)	0.0281 (11)	0.0239 (10)	−0.0085 (9)	0.0006 (9)	−0.0016 (8)
C32	0.0494 (16)	0.0478 (15)	0.0350 (13)	0.0049 (12)	0.0090 (11)	−0.0029 (11)
C33	0.0612 (17)	0.0379 (13)	0.0255 (11)	−0.0051 (12)	0.0003 (11)	0.0029 (10)
C34	0.0518 (15)	0.0329 (12)	0.0202 (10)	−0.0039 (10)	0.0020 (10)	−0.0026 (8)
C35	0.0568 (18)	0.0636 (19)	0.0409 (15)	−0.0092 (14)	0.0146 (13)	−0.0029 (13)
C36	0.0624 (19)	0.0652 (19)	0.0328 (14)	0.0070 (15)	−0.0050 (13)	0.0069 (13)
C37	0.0310 (11)	0.0226 (10)	0.0323 (11)	0.0003 (8)	−0.0075 (9)	0.0040 (8)
C38	0.0404 (13)	0.0300 (11)	0.0323 (12)	−0.0003 (9)	−0.0048 (10)	0.0064 (9)
C39	0.071 (2)	0.0516 (17)	0.0355 (14)	−0.0060 (14)	−0.0102 (13)	0.0127 (12)
C40	0.081 (2)	0.0578 (19)	0.0546 (19)	−0.0029 (16)	−0.0403 (17)	0.0152 (15)
C41	0.0432 (16)	0.0470 (16)	0.082 (2)	−0.0009 (12)	−0.0329 (16)	0.0105 (15)
C42	0.0308 (12)	0.0253 (11)	0.0609 (16)	0.0012 (9)	−0.0098 (11)	0.0045 (11)
C43	0.0383 (13)	0.0386 (13)	0.0356 (13)	−0.0018 (10)	0.0058 (10)	0.0106 (10)
C44	0.064 (2)	0.070 (2)	0.079 (2)	0.0065 (17)	0.0259 (18)	−0.0090 (18)
C45	0.0506 (17)	0.0442 (15)	0.0609 (18)	−0.0081 (12)	−0.0026 (14)	0.0135 (13)
C46	0.0239 (12)	0.0360 (13)	0.082 (2)	0.0036 (10)	0.0026 (12)	0.0042 (13)
C47A	0.039 (2)	0.051 (2)	0.081 (3)	−0.0108 (16)	−0.0015 (19)	0.003 (2)
C48A	0.060 (3)	0.052 (2)	0.090 (4)	0.009 (2)	0.007 (3)	−0.005 (2)
C47B	0.039 (2)	0.051 (2)	0.081 (3)	−0.0108 (16)	−0.0015 (19)	0.003 (2)
C48B	0.060 (3)	0.052 (2)	0.090 (4)	0.009 (2)	0.007 (3)	−0.005 (2)
C49	0.0178 (9)	0.0269 (10)	0.0250 (10)	0.0024 (7)	−0.0015 (7)	−0.0039 (8)
C50	0.0190 (9)	0.0306 (10)	0.0260 (10)	0.0047 (8)	−0.0017 (8)	0.0017 (8)
C51	0.0287 (11)	0.0349 (11)	0.0254 (10)	0.0106 (9)	0.0003 (8)	−0.0015 (9)
C52	0.0358 (12)	0.0292 (11)	0.0351 (12)	0.0125 (9)	−0.0051 (10)	−0.0081 (9)
C53	0.0318 (12)	0.0238 (10)	0.0389 (12)	0.0030 (8)	−0.0028 (9)	−0.0002 (9)
C54	0.0223 (10)	0.0299 (10)	0.0277 (10)	0.0008 (8)	−0.0017 (8)	0.0018 (8)
C55	0.0246 (10)	0.0331 (11)	0.0263 (10)	0.0032 (8)	0.0039 (8)	0.0047 (8)
C56	0.0341 (13)	0.0495 (15)	0.0377 (13)	0.0075 (11)	0.0104 (10)	0.0100 (11)
C57	0.0328 (12)	0.0353 (12)	0.0466 (14)	0.0054 (10)	0.0029 (10)	0.0107 (10)
C58	0.0407 (13)	0.0311 (11)	0.0334 (12)	−0.0089 (10)	0.0085 (10)	0.0018 (9)
C59	0.0406 (16)	0.072 (2)	0.065 (2)	−0.0099 (14)	0.0202 (14)	−0.0024 (15)
C60	0.079 (2)	0.072 (2)	0.0398 (16)	0.0097 (17)	0.0071 (15)	0.0223 (15)
C61	0.0247 (10)	0.0306 (10)	0.0226 (10)	−0.0036 (8)	0.0075 (8)	−0.0023 (8)
C62	0.0302 (11)	0.0418 (13)	0.0227 (10)	0.0027 (9)	0.0076 (8)	0.0033 (9)
C63	0.0436 (15)	0.0539 (16)	0.0324 (13)	−0.0007 (12)	0.0152 (11)	0.0118 (11)
C64	0.0316 (13)	0.0615 (17)	0.0441 (15)	−0.0070 (12)	0.0157 (11)	0.0086 (12)
C65	0.0246 (11)	0.0566 (16)	0.0383 (13)	−0.0003 (10)	0.0064 (10)	0.0051 (11)
C66	0.0244 (10)	0.0347 (11)	0.0273 (11)	−0.0006 (8)	0.0051 (8)	0.0006 (9)
C67	0.0391 (14)	0.0615 (17)	0.0229 (11)	0.0084 (12)	0.0051 (10)	0.0097 (11)
C68	0.085 (3)	0.086 (3)	0.068 (2)	0.010 (2)	−0.040 (2)	−0.0038 (19)
C69	0.064 (2)	0.091 (3)	0.0563 (19)	0.0186 (18)	0.0039 (16)	0.0389 (18)
C70	0.0319 (12)	0.0391 (12)	0.0312 (12)	0.0031 (10)	0.0017 (9)	0.0063 (9)
C71	0.0582 (18)	0.071 (2)	0.0371 (15)	−0.0100 (15)	−0.0060 (13)	0.0115 (13)
C72	0.111 (3)	0.0476 (18)	0.0505 (18)	0.0205 (18)	0.0017 (18)	0.0089 (14)
C73	0.0384 (13)	0.0279 (11)	0.0347 (12)	0.0011 (9)	−0.0092 (10)	0.0057 (9)
C74	0.0396 (13)	0.0270 (11)	0.0423 (13)	0.0028 (9)	−0.0010 (10)	−0.0108 (9)
C75	0.0299 (12)	0.0453 (14)	0.0498 (15)	0.0081 (10)	−0.0061 (11)	0.0095 (11)
C76	0.0591 (18)	0.0285 (12)	0.0616 (18)	−0.0033 (11)	0.0003 (14)	0.0110 (12)
C77	0.0263 (11)	0.0491 (14)	0.0407 (13)	0.0072 (10)	0.0077 (10)	−0.0130 (11)
C78	0.096 (3)	0.0301 (14)	0.073 (2)	0.0095 (15)	0.0058 (19)	−0.0042 (14)

Geometric parameters (Å, º) top

Ce1—O5	2.3844 (13)	C33—H33C	0.9800
Ce1—O9	2.4205 (13)	C34—C35	1.527 (3)
Ce1—O1	2.4530 (13)	C34—C36	1.529 (4)
Ce1—O13	2.5083 (15)	C34—H34A	1.0000
Ce1—O15	2.5118 (15)	C35—H35A	0.9800
Ce1—O17	2.5387 (15)	C35—H35B	0.9800
Ce1—O16	2.5422 (16)	C35—H35C	0.9800
Ce1—O14	2.5747 (15)	C36—H36A	0.9800
P1—O4	1.4932 (14)	C36—H36B	0.9800
P1—O1	1.4935 (14)	C36—H36C	0.9800
P1—O2	1.5929 (13)	C37—C42	1.393 (3)
P1—O3	1.5980 (13)	C37—C38	1.399 (3)
P2—O8	1.4888 (15)	C38—C39	1.397 (3)
P2—O5	1.4960 (14)	C38—C43	1.515 (3)
P2—O6	1.5935 (14)	C39—C40	1.376 (4)
P2—O7	1.5956 (15)	C39—H39A	0.9500
P3—O12	1.4842 (15)	C40—C41	1.380 (5)
P3—O9	1.4982 (14)	C40—H40A	0.9500
P3—O11	1.5936 (14)	C41—C42	1.392 (4)
P3—O10	1.6017 (14)	C41—H41A	0.9500
O2—C1	1.412 (2)	C42—C46	1.518 (4)
O3—C13	1.407 (2)	C43—C44	1.523 (4)
O6—C25	1.408 (2)	C43—C45	1.531 (3)
O7—C37	1.407 (2)	C43—H43A	1.0000
O10—C49	1.412 (2)	C44—H44A	0.9800
O11—C61	1.403 (2)	C44—H44B	0.9800
O13—C73	1.422 (2)	C44—H44C	0.9800
O13—H79	0.77 (3)	C45—H45A	0.9800
O14—C74	1.431 (3)	C45—H45B	0.9800
O14—H80	0.74 (3)	C45—H45C	0.9800
O15—C75	1.412 (3)	C46—C48B	1.519 (4)
O15—H81	0.81 (3)	C46—C47A	1.520 (3)
O16—C76	1.426 (3)	C46—C48A	1.520 (3)
O16—H82	0.85 (3)	C46—C47B	1.528 (4)
O17—C77	1.443 (3)	C46—H46A	1.0000
O17—H83	0.76 (3)	C46—H46B	1.0000
O18—C78	1.360 (3)	C47A—H47A	0.9800
O18—H84	0.93 (2)	C47A—H47B	0.9800
C1—C2	1.399 (3)	C47A—H47C	0.9800
C1—C6	1.399 (3)	C48A—H48A	0.9800
C2—C3	1.393 (3)	C48A—H48B	0.9800
C2—C7	1.522 (3)	C48A—H48C	0.9800
C3—C4	1.383 (3)	C47B—H47D	0.9800
C3—H3A	0.9500	C47B—H47E	0.9800
C4—C5	1.379 (3)	C47B—H47F	0.9800
C4—H4A	0.9500	C48B—H48D	0.9800
C5—C6	1.395 (3)	C48B—H48E	0.9800
C5—H5A	0.9500	C48B—H48F	0.9800
C6—C10	1.513 (3)	C49—C50	1.391 (3)
C7—C8B	1.524 (4)	C49—C54	1.396 (3)
C7—C9A	1.526 (3)	C50—C51	1.391 (3)
C7—C8A	1.527 (3)	C50—C55	1.518 (3)
C7—C9B	1.528 (4)	C51—C52	1.385 (3)
C7—H7A	1.0000	C51—H51A	0.9500
C7—H7B	1.0000	C52—C53	1.378 (3)
C8A—H8A	0.9800	C52—H52A	0.9500
C8A—H8B	0.9800	C53—C54	1.392 (3)
C8A—H8C	0.9800	C53—H53A	0.9500
C9A—H9A	0.9800	C54—C58	1.517 (3)
C9A—H9B	0.9800	C55—C57	1.531 (3)
C9A—H9C	0.9800	C55—C56	1.531 (3)
C8B—H8D	0.9800	C55—H55A	1.0000
C8B—H8E	0.9800	C56—H56A	0.9800
C8B—H8F	0.9800	C56—H56B	0.9800
C9B—H9D	0.9800	C56—H56C	0.9800
C9B—H9E	0.9800	C57—H57A	0.9800
C9B—H9F	0.9800	C57—H57B	0.9800
C10—C11	1.528 (3)	C57—H57C	0.9800
C10—C12	1.538 (3)	C58—C60	1.526 (4)
C10—H10A	1.0000	C58—C59	1.528 (4)
C11—H11A	0.9800	C58—H58A	1.0000
C11—H11B	0.9800	C59—H59A	0.9800
C11—H11C	0.9800	C59—H59B	0.9800
C12—H12A	0.9800	C59—H59C	0.9800
C12—H12B	0.9800	C60—H60A	0.9800
C12—H12C	0.9800	C60—H60B	0.9800
C13—C14	1.394 (3)	C60—H60C	0.9800
C13—C18	1.400 (3)	C61—C66	1.393 (3)
C14—C15	1.397 (3)	C61—C62	1.402 (3)
C14—C19	1.527 (3)	C62—C63	1.393 (3)
C15—C16	1.381 (3)	C62—C67	1.516 (3)
C15—H15A	0.9500	C63—C64	1.380 (4)
C16—C17	1.381 (3)	C63—H63A	0.9500
C16—H16A	0.9500	C64—C65	1.367 (3)
C17—C18	1.395 (3)	C64—H64A	0.9500
C17—H17A	0.9500	C65—C66	1.399 (3)
C18—C22	1.515 (3)	C65—H65A	0.9500
C19—C20	1.512 (3)	C66—C70	1.516 (3)
C19—C21	1.521 (3)	C67—C68	1.525 (4)
C19—H19A	1.0000	C67—C69	1.526 (4)
C20—H20A	0.9800	C67—H67A	1.0000
C20—H20B	0.9800	C68—H68A	0.9800
C20—H20C	0.9800	C68—H68B	0.9800
C21—H21A	0.9800	C68—H68C	0.9800
C21—H21B	0.9800	C69—H69A	0.9800
C21—H21C	0.9800	C69—H69B	0.9800
C22—C23	1.515 (3)	C69—H69C	0.9800
C22—C24	1.528 (3)	C70—C72	1.518 (4)
C22—H22A	1.0000	C70—C71	1.521 (4)
C23—H23A	0.9800	C70—H70A	1.0000
C23—H23B	0.9800	C71—H71A	0.9800
C23—H23C	0.9800	C71—H71B	0.9800
C24—H24A	0.9800	C71—H71C	0.9800
C24—H24B	0.9800	C72—H72A	0.9800
C24—H24C	0.9800	C72—H72B	0.9800
C25—C30	1.394 (3)	C72—H72C	0.9800
C25—C26	1.402 (3)	C73—H73A	0.9800
C26—C27	1.391 (3)	C73—H73B	0.9800
C26—C31	1.523 (3)	C73—H73C	0.9800
C27—C28	1.386 (3)	C74—H74A	0.9800
C27—H27A	0.9500	C74—H74B	0.9800
C28—C29	1.378 (3)	C74—H74C	0.9800
C28—H28A	0.9500	C75—H75A	0.9800
C29—C30	1.397 (3)	C75—H75B	0.9800
C29—H29A	0.9500	C75—H75C	0.9800
C30—C34	1.511 (3)	C76—H76A	0.9800
C31—C32	1.530 (3)	C76—H76B	0.9800
C31—C33	1.533 (3)	C76—H76C	0.9800
C31—H31A	1.0000	C77—H77A	0.9800
C32—H32A	0.9800	C77—H77B	0.9800
C32—H32B	0.9800	C77—H77C	0.9800
C32—H32C	0.9800	C78—H78A	0.9800
C33—H33A	0.9800	C78—H78B	0.9800
C33—H33B	0.9800	C78—H78C	0.9800

O5—Ce1—O9	137.69 (5)	C30—C34—C36	110.3 (2)
O5—Ce1—O1	81.27 (5)	C35—C34—C36	110.9 (2)
O9—Ce1—O1	139.99 (5)	C30—C34—H34A	107.9
O5—Ce1—O13	77.71 (5)	C35—C34—H34A	107.9
O9—Ce1—O13	72.57 (5)	C36—C34—H34A	107.9
O1—Ce1—O13	119.82 (5)	C34—C35—H35A	109.5
O5—Ce1—O15	147.22 (5)	C34—C35—H35B	109.5
O9—Ce1—O15	71.34 (5)	H35A—C35—H35B	109.5
O1—Ce1—O15	75.42 (5)	C34—C35—H35C	109.5
O13—Ce1—O15	134.16 (5)	H35A—C35—H35C	109.5
O5—Ce1—O17	73.13 (5)	H35B—C35—H35C	109.5
O9—Ce1—O17	73.28 (5)	C34—C36—H36A	109.5
O1—Ce1—O17	142.29 (5)	C34—C36—H36B	109.5
O13—Ce1—O17	81.51 (5)	H36A—C36—H36B	109.5
O15—Ce1—O17	113.39 (5)	C34—C36—H36C	109.5
O5—Ce1—O16	82.33 (5)	H36A—C36—H36C	109.5
O9—Ce1—O16	108.47 (5)	H36B—C36—H36C	109.5
O1—Ce1—O16	80.68 (5)	C42—C37—C38	123.6 (2)
O13—Ce1—O16	148.17 (5)	C42—C37—O7	117.6 (2)
O15—Ce1—O16	71.51 (6)	C38—C37—O7	118.56 (19)
O17—Ce1—O16	69.02 (5)	C39—C38—C37	116.9 (2)
O5—Ce1—O14	120.78 (5)	C39—C38—C43	119.8 (2)
O9—Ce1—O14	77.68 (5)	C37—C38—C43	123.2 (2)
O1—Ce1—O14	71.79 (5)	C40—C39—C38	121.1 (3)
O13—Ce1—O14	72.36 (5)	C40—C39—H39A	119.4
O15—Ce1—O14	73.12 (6)	C38—C39—H39A	119.4
O17—Ce1—O14	145.57 (5)	C39—C40—C41	120.0 (3)
O16—Ce1—O14	139.47 (5)	C39—C40—H40A	120.0
O4—P1—O1	114.89 (8)	C41—C40—H40A	120.0
O4—P1—O2	113.80 (8)	C40—C41—C42	121.8 (3)
O1—P1—O2	105.66 (7)	C40—C41—H41A	119.1
O4—P1—O3	109.71 (8)	C42—C41—H41A	119.1
O1—P1—O3	112.56 (8)	C41—C42—C37	116.4 (2)
O2—P1—O3	99.14 (7)	C41—C42—C46	120.9 (2)
O8—P2—O5	116.17 (8)	C37—C42—C46	122.6 (2)
O8—P2—O6	111.38 (8)	C38—C43—C44	112.1 (2)
O5—P2—O6	110.33 (8)	C38—C43—C45	110.1 (2)
O8—P2—O7	113.46 (8)	C44—C43—C45	111.1 (2)
O5—P2—O7	103.51 (8)	C38—C43—H43A	107.8
O6—P2—O7	100.67 (8)	C44—C43—H43A	107.8
O12—P3—O9	116.15 (8)	C45—C43—H43A	107.8
O12—P3—O11	113.92 (8)	C43—C44—H44A	109.5
O9—P3—O11	103.58 (8)	C43—C44—H44B	109.5
O12—P3—O10	110.70 (8)	H44A—C44—H44B	109.5
O9—P3—O10	110.23 (8)	C43—C44—H44C	109.5
O11—P3—O10	101.06 (7)	H44A—C44—H44C	109.5
P1—O1—Ce1	133.68 (8)	H44B—C44—H44C	109.5
C1—O2—P1	123.89 (11)	C43—C45—H45A	109.5
C13—O3—P1	123.76 (11)	C43—C45—H45B	109.5
P2—O5—Ce1	147.24 (8)	H45A—C45—H45B	109.5
C25—O6—P2	128.27 (12)	C43—C45—H45C	109.5
C37—O7—P2	127.06 (13)	H45A—C45—H45C	109.5
P3—O9—Ce1	142.28 (8)	H45B—C45—H45C	109.5
C49—O10—P3	123.97 (12)	C42—C46—C48B	107.7 (8)
C61—O11—P3	128.74 (13)	C42—C46—C47A	114.1 (3)
C73—O13—Ce1	140.51 (13)	C42—C46—C48A	112.9 (3)
C73—O13—H79	106 (2)	C47A—C46—C48A	110.7 (3)
Ce1—O13—H79	113 (2)	C42—C46—C47B	104.6 (6)
C74—O14—Ce1	136.28 (14)	C48B—C46—C47B	108.8 (9)
C74—O14—H80	113 (2)	C42—C46—H46A	106.2
Ce1—O14—H80	110 (2)	C47A—C46—H46A	106.2
C75—O15—Ce1	134.30 (14)	C48A—C46—H46A	106.2
C75—O15—H81	110 (2)	C42—C46—H46B	111.8
Ce1—O15—H81	115 (2)	C48B—C46—H46B	111.8
C76—O16—Ce1	132.88 (16)	C47B—C46—H46B	111.8
C76—O16—H82	108 (2)	C46—C47A—H47A	109.5
Ce1—O16—H82	117 (2)	C46—C47A—H47B	109.5
C77—O17—Ce1	123.35 (14)	H47A—C47A—H47B	109.5
C77—O17—H83	108 (2)	C46—C47A—H47C	109.5
Ce1—O17—H83	119 (2)	H47A—C47A—H47C	109.5
C78—O18—H84	113 (2)	H47B—C47A—H47C	109.5
C2—C1—C6	123.30 (17)	C46—C48A—H48A	109.5
C2—C1—O2	118.25 (17)	C46—C48A—H48B	109.5
C6—C1—O2	118.22 (17)	H48A—C48A—H48B	109.5
C3—C2—C1	116.92 (19)	C46—C48A—H48C	109.5
C3—C2—C7	121.92 (19)	H48A—C48A—H48C	109.5
C1—C2—C7	120.99 (17)	H48B—C48A—H48C	109.5
C4—C3—C2	121.3 (2)	C46—C47B—H47D	109.5
C4—C3—H3A	119.3	C46—C47B—H47E	109.5
C2—C3—H3A	119.3	H47D—C47B—H47E	109.5
C5—C4—C3	120.10 (19)	C46—C47B—H47F	109.5
C5—C4—H4A	120.0	H47D—C47B—H47F	109.5
C3—C4—H4A	120.0	H47E—C47B—H47F	109.5
C4—C5—C6	121.4 (2)	C46—C48B—H48D	109.5
C4—C5—H5A	119.3	C46—C48B—H48E	109.5
C6—C5—H5A	119.3	H48D—C48B—H48E	109.5
C5—C6—C1	116.84 (19)	C46—C48B—H48F	109.5
C5—C6—C10	119.77 (18)	H48D—C48B—H48F	109.5
C1—C6—C10	123.36 (17)	H48E—C48B—H48F	109.5
C2—C7—C8B	109.9 (6)	C50—C49—C54	123.07 (19)
C2—C7—C9A	109.44 (19)	C50—C49—O10	118.06 (17)
C2—C7—C8A	115.0 (2)	C54—C49—O10	118.68 (17)
C9A—C7—C8A	110.8 (3)	C49—C50—C51	117.71 (19)
C2—C7—C9B	106.9 (4)	C49—C50—C55	120.67 (18)
C8B—C7—C9B	111.8 (7)	C51—C50—C55	121.37 (19)
C2—C7—H7A	107.0	C52—C51—C50	120.9 (2)
C9A—C7—H7A	107.0	C52—C51—H51A	119.6
C8A—C7—H7A	107.0	C50—C51—H51A	119.6
C2—C7—H7B	109.4	C53—C52—C51	119.7 (2)
C8B—C7—H7B	109.4	C53—C52—H52A	120.1
C9B—C7—H7B	109.4	C51—C52—H52A	120.1
C7—C8A—H8A	109.5	C52—C53—C54	121.9 (2)
C7—C8A—H8B	109.5	C52—C53—H53A	119.1
H8A—C8A—H8B	109.5	C54—C53—H53A	119.1
C7—C8A—H8C	109.5	C53—C54—C49	116.7 (2)
H8A—C8A—H8C	109.5	C53—C54—C58	120.23 (19)
H8B—C8A—H8C	109.5	C49—C54—C58	123.02 (19)
C7—C9A—H9A	109.5	C50—C55—C57	108.46 (17)
C7—C9A—H9B	109.5	C50—C55—C56	114.36 (18)
H9A—C9A—H9B	109.5	C57—C55—C56	109.78 (18)
C7—C9A—H9C	109.5	C50—C55—H55A	108.0
H9A—C9A—H9C	109.5	C57—C55—H55A	108.0
H9B—C9A—H9C	109.5	C56—C55—H55A	108.0
C7—C8B—H8D	109.5	C55—C56—H56A	109.5
C7—C8B—H8E	109.5	C55—C56—H56B	109.5
H8D—C8B—H8E	109.5	H56A—C56—H56B	109.5
C7—C8B—H8F	109.5	C55—C56—H56C	109.5
H8D—C8B—H8F	109.5	H56A—C56—H56C	109.5
H8E—C8B—H8F	109.5	H56B—C56—H56C	109.5
C7—C9B—H9D	109.5	C55—C57—H57A	109.5
C7—C9B—H9E	109.5	C55—C57—H57B	109.5
H9D—C9B—H9E	109.5	H57A—C57—H57B	109.5
C7—C9B—H9F	109.5	C55—C57—H57C	109.5
H9D—C9B—H9F	109.5	H57A—C57—H57C	109.5
H9E—C9B—H9F	109.5	H57B—C57—H57C	109.5
C6—C10—C11	111.84 (18)	C54—C58—C60	111.6 (2)
C6—C10—C12	110.58 (17)	C54—C58—C59	110.7 (2)
C11—C10—C12	110.24 (18)	C60—C58—C59	111.4 (2)
C6—C10—H10A	108.0	C54—C58—H58A	107.6
C11—C10—H10A	108.0	C60—C58—H58A	107.6
C12—C10—H10A	108.0	C59—C58—H58A	107.6
C10—C11—H11A	109.5	C58—C59—H59A	109.5
C10—C11—H11B	109.5	C58—C59—H59B	109.5
H11A—C11—H11B	109.5	H59A—C59—H59B	109.5
C10—C11—H11C	109.5	C58—C59—H59C	109.5
H11A—C11—H11C	109.5	H59A—C59—H59C	109.5
H11B—C11—H11C	109.5	H59B—C59—H59C	109.5
C10—C12—H12A	109.5	C58—C60—H60A	109.5
C10—C12—H12B	109.5	C58—C60—H60B	109.5
H12A—C12—H12B	109.5	H60A—C60—H60B	109.5
C10—C12—H12C	109.5	C58—C60—H60C	109.5
H12A—C12—H12C	109.5	H60A—C60—H60C	109.5
H12B—C12—H12C	109.5	H60B—C60—H60C	109.5
C14—C13—C18	123.62 (18)	C66—C61—C62	123.48 (19)
C14—C13—O3	119.05 (17)	C66—C61—O11	117.47 (18)
C18—C13—O3	117.09 (17)	C62—C61—O11	118.82 (18)
C13—C14—C15	116.62 (19)	C63—C62—C61	116.3 (2)
C13—C14—C19	122.70 (18)	C63—C62—C67	122.1 (2)
C15—C14—C19	120.61 (19)	C61—C62—C67	121.54 (19)
C16—C15—C14	121.6 (2)	C64—C63—C62	121.8 (2)
C16—C15—H15A	119.2	C64—C63—H63A	119.1
C14—C15—H15A	119.2	C62—C63—H63A	119.1
C15—C16—C17	119.83 (19)	C65—C64—C63	120.0 (2)
C15—C16—H16A	120.1	C65—C64—H64A	120.0
C17—C16—H16A	120.1	C63—C64—H64A	120.0
C16—C17—C18	121.5 (2)	C64—C65—C66	121.6 (2)
C16—C17—H17A	119.2	C64—C65—H65A	119.2
C18—C17—H17A	119.2	C66—C65—H65A	119.2
C17—C18—C13	116.68 (19)	C61—C66—C65	116.7 (2)
C17—C18—C22	120.79 (19)	C61—C66—C70	122.75 (19)
C13—C18—C22	122.53 (18)	C65—C66—C70	120.5 (2)
C20—C19—C21	110.7 (2)	C62—C67—C68	110.9 (2)
C20—C19—C14	112.7 (2)	C62—C67—C69	113.8 (2)
C21—C19—C14	110.46 (19)	C68—C67—C69	110.6 (2)
C20—C19—H19A	107.6	C62—C67—H67A	107.0
C21—C19—H19A	107.6	C68—C67—H67A	107.0
C14—C19—H19A	107.6	C69—C67—H67A	107.0
C19—C20—H20A	109.5	C67—C68—H68A	109.5
C19—C20—H20B	109.5	C67—C68—H68B	109.5
H20A—C20—H20B	109.5	H68A—C68—H68B	109.5
C19—C20—H20C	109.5	C67—C68—H68C	109.5
H20A—C20—H20C	109.5	H68A—C68—H68C	109.5
H20B—C20—H20C	109.5	H68B—C68—H68C	109.5
C19—C21—H21A	109.5	C67—C69—H69A	109.5
C19—C21—H21B	109.5	C67—C69—H69B	109.5
H21A—C21—H21B	109.5	H69A—C69—H69B	109.5
C19—C21—H21C	109.5	C67—C69—H69C	109.5
H21A—C21—H21C	109.5	H69A—C69—H69C	109.5
H21B—C21—H21C	109.5	H69B—C69—H69C	109.5
C18—C22—C23	111.62 (19)	C66—C70—C72	111.1 (2)
C18—C22—C24	111.23 (19)	C66—C70—C71	111.7 (2)
C23—C22—C24	110.8 (2)	C72—C70—C71	111.3 (2)
C18—C22—H22A	107.7	C66—C70—H70A	107.5
C23—C22—H22A	107.7	C72—C70—H70A	107.5
C24—C22—H22A	107.7	C71—C70—H70A	107.5
C22—C23—H23A	109.5	C70—C71—H71A	109.5
C22—C23—H23B	109.5	C70—C71—H71B	109.5
H23A—C23—H23B	109.5	H71A—C71—H71B	109.5
C22—C23—H23C	109.5	C70—C71—H71C	109.5
H23A—C23—H23C	109.5	H71A—C71—H71C	109.5
H23B—C23—H23C	109.5	H71B—C71—H71C	109.5
C22—C24—H24A	109.5	C70—C72—H72A	109.5
C22—C24—H24B	109.5	C70—C72—H72B	109.5
H24A—C24—H24B	109.5	H72A—C72—H72B	109.5
C22—C24—H24C	109.5	C70—C72—H72C	109.5
H24A—C24—H24C	109.5	H72A—C72—H72C	109.5
H24B—C24—H24C	109.5	H72B—C72—H72C	109.5
C30—C25—C26	123.35 (18)	O13—C73—H73A	109.5
C30—C25—O6	118.79 (17)	O13—C73—H73B	109.5
C26—C25—O6	117.58 (17)	H73A—C73—H73B	109.5
C27—C26—C25	116.74 (19)	O13—C73—H73C	109.5
C27—C26—C31	122.33 (19)	H73A—C73—H73C	109.5
C25—C26—C31	120.93 (18)	H73B—C73—H73C	109.5
C28—C27—C26	121.6 (2)	O14—C74—H74A	109.5
C28—C27—H27A	119.2	O14—C74—H74B	109.5
C26—C27—H27A	119.2	H74A—C74—H74B	109.5
C29—C28—C27	119.9 (2)	O14—C74—H74C	109.5
C29—C28—H28A	120.1	H74A—C74—H74C	109.5
C27—C28—H28A	120.1	H74B—C74—H74C	109.5
C28—C29—C30	121.4 (2)	O15—C75—H75A	109.5
C28—C29—H29A	119.3	O15—C75—H75B	109.5
C30—C29—H29A	119.3	H75A—C75—H75B	109.5
C25—C30—C29	117.05 (19)	O15—C75—H75C	109.5
C25—C30—C34	123.10 (18)	H75A—C75—H75C	109.5
C29—C30—C34	119.79 (19)	H75B—C75—H75C	109.5
C26—C31—C32	111.54 (18)	O16—C76—H76A	109.5
C26—C31—C33	112.65 (18)	O16—C76—H76B	109.5
C32—C31—C33	109.59 (19)	H76A—C76—H76B	109.5
C26—C31—H31A	107.6	O16—C76—H76C	109.5
C32—C31—H31A	107.6	H76A—C76—H76C	109.5
C33—C31—H31A	107.6	H76B—C76—H76C	109.5
C31—C32—H32A	109.5	O17—C77—H77A	109.5
C31—C32—H32B	109.5	O17—C77—H77B	109.5
H32A—C32—H32B	109.5	H77A—C77—H77B	109.5
C31—C32—H32C	109.5	O17—C77—H77C	109.5
H32A—C32—H32C	109.5	H77A—C77—H77C	109.5
H32B—C32—H32C	109.5	H77B—C77—H77C	109.5
C31—C33—H33A	109.5	O18—C78—H78A	109.5
C31—C33—H33B	109.5	O18—C78—H78B	109.5
H33A—C33—H33B	109.5	H78A—C78—H78B	109.5
C31—C33—H33C	109.5	O18—C78—H78C	109.5
H33A—C33—H33C	109.5	H78A—C78—H78C	109.5
H33B—C33—H33C	109.5	H78B—C78—H78C	109.5
C30—C34—C35	111.8 (2)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O13—H79···O12	0.77 (3)	1.88 (3)	2.640 (2)	171 (3)
O14—H80···O4	0.74 (3)	2.30 (3)	2.957 (2)	147 (3)
O15—H81···O4	0.81 (3)	1.83 (3)	2.585 (2)	154 (3)
O16—H82···O18	0.85 (3)	1.84 (3)	2.693 (3)	178 (3)
O17—H83···O8	0.76 (3)	2.07 (3)	2.790 (2)	158 (3)
O18—H84···O8	0.93 (2)	1.84 (3)	2.724 (2)	158 (3)
C73—H73C···O7	0.98	2.53	3.192 (3)	125
C74—H74C···O13	0.98	2.68	3.184 (3)	113
C75—H75C···O9	0.98	2.63	3.207 (3)	118
C77—H77A···O11	0.98	2.66	3.157 (3)	112
C77—H77C···O18	0.98	2.58	3.273 (3)	127

Tris[bis(2,6-diisopropylphenyl) phosphato-κO]pentakis(methanol-κO)neodymium methanol monosolvate (Nd-3) top

Crystal data top

[Nd(C₂₄H₃₄O₄P)₃(CH₄O)₅]·CH₄O	F(000) = 3372
M_r = 1588.93	D_x = 1.253 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
a = 23.5159 (8) Å	Cell parameters from 9990 reflections
b = 10.6376 (4) Å	θ = 2.4–25.1°
c = 33.6934 (12) Å	µ = 0.74 mm⁻¹
β = 92.038 (1)°	T = 150 K
V = 8423.2 (5) Å³	Prism, colourless
Z = 4	0.38 × 0.10 × 0.06 mm

Data collection top

Bruker APEXII CCD area detector diffractometer	24145 independent reflections
Radiation source: fine-focus sealed tube	17503 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.070
ω scans	θ_max = 30.5°, θ_min = 2.0°
Absorption correction: multi-scan (SADABS; Bruker, 2008)	h = −32→32
T_min = 0.775, T_max = 0.947	k = −14→14
83351 measured reflections	l = −46→46

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.047	Hydrogen site location: mixed
wR(F²) = 0.106	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ²(F_o²) + (0.0413P)² + 0.441P] where P = (F_o² + 2F_c²)/3
24145 reflections	(Δ/σ)_max = 0.001
973 parameters	Δρ_max = 0.94 e Å⁻³
12 restraints	Δρ_min = −0.70 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Nd1	0.21364 (2)	0.01258 (2)	0.12298 (2)	0.01761 (4)
P1	0.30274 (3)	0.10426 (6)	0.04221 (2)	0.01886 (13)
P2	0.28882 (3)	0.07769 (6)	0.21910 (2)	0.02124 (14)
P3	0.08990 (3)	−0.19969 (6)	0.12654 (2)	0.02158 (14)
O1	0.29226 (7)	0.09134 (16)	0.08551 (5)	0.0222 (4)
O2	0.32152 (7)	0.24650 (15)	0.03589 (5)	0.0196 (4)
O3	0.35991 (7)	0.03604 (15)	0.02978 (5)	0.0214 (4)
O4	0.25450 (7)	0.06393 (17)	0.01525 (5)	0.0246 (4)
O5	0.27972 (7)	0.05168 (17)	0.17578 (5)	0.0240 (4)
O6	0.34250 (7)	0.16725 (16)	0.22641 (5)	0.0229 (4)
O7	0.31303 (8)	−0.05154 (17)	0.23655 (5)	0.0251 (4)
O8	0.23859 (8)	0.12509 (17)	0.24012 (5)	0.0265 (4)
O9	0.12410 (7)	−0.09037 (17)	0.11265 (5)	0.0240 (4)
O10	0.04642 (7)	−0.24591 (17)	0.09201 (5)	0.0232 (4)
O11	0.04748 (7)	−0.13741 (17)	0.15683 (5)	0.0252 (4)
O12	0.12292 (7)	−0.30726 (17)	0.14332 (5)	0.0273 (4)
O13	0.22180 (8)	−0.19458 (18)	0.15574 (6)	0.0275 (4)
O14	0.23619 (9)	−0.14778 (19)	0.07007 (6)	0.0302 (5)
O15	0.16848 (8)	0.0895 (2)	0.06009 (6)	0.0309 (5)
O16	0.19564 (9)	0.24320 (19)	0.12949 (7)	0.0360 (5)
O17	0.15644 (8)	0.0581 (2)	0.18260 (6)	0.0287 (4)
O18	0.19649 (12)	0.3355 (2)	0.20386 (7)	0.0557 (7)
C1	0.34778 (11)	0.2908 (2)	0.00158 (7)	0.0196 (5)
C2	0.31301 (11)	0.3386 (2)	−0.02930 (7)	0.0243 (6)
C3	0.34019 (13)	0.3852 (3)	−0.06243 (8)	0.0310 (6)
H3A	0.317997	0.417134	−0.084280	0.037*
C4	0.39878 (13)	0.3857 (3)	−0.06393 (8)	0.0354 (7)
H4A	0.416428	0.416592	−0.086912	0.042*
C5	0.43175 (12)	0.3418 (3)	−0.03237 (8)	0.0287 (6)
H5A	0.472034	0.343958	−0.033647	0.034*
C6	0.40686 (11)	0.2940 (2)	0.00161 (7)	0.0215 (5)
C7	0.24907 (12)	0.3497 (3)	−0.02523 (7)	0.0304 (6)
H7A	0.236241	0.273366	−0.010692	0.036*	0.797 (6)
H7B	0.238770	0.314108	0.001033	0.036*	0.203 (6)
C8A	0.2146 (2)	0.3557 (6)	−0.06439 (12)	0.0587 (15)	0.797 (6)
H8A	0.173927	0.353844	−0.059079	0.088*	0.797 (6)
H8B	0.224178	0.283415	−0.080919	0.088*	0.797 (6)
H8C	0.223624	0.433627	−0.078338	0.088*	0.797 (6)
C9A	0.23606 (17)	0.4638 (4)	0.00043 (14)	0.0410 (11)	0.797 (6)
H9A	0.195553	0.464184	0.006326	0.061*	0.797 (6)
H9B	0.245422	0.540874	−0.013880	0.061*	0.797 (6)
H9C	0.258875	0.459618	0.025310	0.061*	0.797 (6)
C8B	0.2182 (9)	0.275 (2)	−0.0581 (5)	0.0587 (15)	0.203 (6)
H8D	0.237034	0.193656	−0.061265	0.088*	0.203 (6)
H8E	0.219148	0.322056	−0.083085	0.088*	0.203 (6)
H8F	0.178581	0.261473	−0.051085	0.088*	0.203 (6)
C9B	0.2342 (7)	0.4894 (5)	−0.0261 (6)	0.0410 (11)	0.203 (6)
H9D	0.258595	0.534283	−0.006644	0.061*	0.203 (6)
H9E	0.194228	0.500392	−0.019459	0.061*	0.203 (6)
H9F	0.240106	0.523097	−0.052679	0.061*	0.203 (6)
C10	0.44471 (11)	0.2539 (2)	0.03662 (8)	0.0258 (6)
H10A	0.419710	0.221177	0.057685	0.031*
C11	0.48541 (12)	0.1483 (3)	0.02550 (10)	0.0411 (8)
H11A	0.463503	0.077380	0.014434	0.062*
H11B	0.507228	0.120770	0.049256	0.062*
H11C	0.511556	0.179239	0.005705	0.062*
C12	0.47819 (13)	0.3658 (3)	0.05396 (9)	0.0370 (7)
H12A	0.451650	0.432030	0.061420	0.055*
H12B	0.503771	0.398339	0.034057	0.055*
H12C	0.500568	0.338581	0.077510	0.055*
C13	0.36413 (10)	−0.0932 (2)	0.02226 (7)	0.0209 (5)
C14	0.34900 (11)	−0.1387 (2)	−0.01555 (8)	0.0256 (6)
C15	0.35618 (12)	−0.2674 (3)	−0.02189 (8)	0.0315 (6)
H15A	0.346105	−0.302040	−0.047158	0.038*
C16	0.37755 (12)	−0.3451 (3)	0.00770 (9)	0.0334 (7)
H16A	0.381284	−0.432715	0.002923	0.040*
C17	0.39355 (12)	−0.2958 (3)	0.04433 (9)	0.0301 (6)
H17A	0.408862	−0.350058	0.064390	0.036*
C18	0.38775 (11)	−0.1681 (2)	0.05252 (8)	0.0242 (6)
C19	0.32903 (12)	−0.0531 (3)	−0.04963 (8)	0.0304 (6)
H19A	0.320418	0.030894	−0.037965	0.036*
C20	0.27522 (16)	−0.0998 (4)	−0.07045 (11)	0.0604 (10)
H20A	0.246090	−0.114296	−0.050864	0.091*
H20B	0.283073	−0.178691	−0.084257	0.091*
H20C	0.261537	−0.036837	−0.089747	0.091*
C21	0.37604 (16)	−0.0342 (4)	−0.07882 (12)	0.0689 (13)
H21A	0.361739	0.017132	−0.101159	0.103*
H21B	0.388399	−0.116138	−0.088673	0.103*
H21C	0.408309	0.008437	−0.065459	0.103*
C22	0.40736 (12)	−0.1146 (3)	0.09243 (8)	0.0317 (6)
H22A	0.400457	−0.021892	0.091700	0.038*
C23	0.37416 (14)	−0.1684 (4)	0.12600 (9)	0.0487 (9)
H23A	0.333351	−0.156645	0.120287	0.073*
H23B	0.385113	−0.125153	0.150788	0.073*
H23C	0.382454	−0.258345	0.128717	0.073*
C24	0.47125 (14)	−0.1355 (4)	0.09998 (10)	0.0531 (9)
H24A	0.491757	−0.109556	0.076525	0.080*
H24B	0.478472	−0.224711	0.105321	0.080*
H24C	0.484415	−0.085442	0.122945	0.080*
C25	0.34372 (11)	0.2975 (2)	0.23236 (8)	0.0231 (5)
C26	0.35479 (11)	0.3741 (2)	0.19960 (8)	0.0246 (6)
C27	0.36154 (13)	0.5019 (3)	0.20681 (9)	0.0320 (6)
H27A	0.369533	0.556398	0.185394	0.038*
C28	0.35687 (13)	0.5515 (3)	0.24459 (9)	0.0361 (7)
H28A	0.361373	0.639325	0.248811	0.043*
C29	0.34569 (13)	0.4736 (3)	0.27600 (9)	0.0340 (7)
H29A	0.342455	0.508571	0.301757	0.041*
C30	0.33905 (11)	0.3446 (3)	0.27078 (8)	0.0272 (6)
C31	0.35972 (12)	0.3174 (3)	0.15845 (8)	0.0291 (6)
H31A	0.327250	0.257673	0.154184	0.035*
C32	0.41460 (14)	0.2425 (3)	0.15495 (9)	0.0433 (8)
H32A	0.416638	0.177632	0.175591	0.065*
H32B	0.447313	0.299134	0.158279	0.065*
H32C	0.415134	0.202752	0.128735	0.065*
C33	0.35534 (15)	0.4161 (3)	0.12551 (8)	0.0413 (8)
H33A	0.322386	0.470335	0.129668	0.062*
H33B	0.350792	0.374119	0.099703	0.062*
H33C	0.390039	0.467222	0.126026	0.062*
C34	0.32998 (13)	0.2612 (3)	0.30636 (8)	0.0362 (7)
H34A	0.322454	0.173964	0.296472	0.043*
C35	0.27848 (15)	0.3036 (4)	0.32942 (10)	0.0530 (9)
H35A	0.244755	0.306271	0.311500	0.079*
H35B	0.285659	0.387507	0.340519	0.079*
H35C	0.272040	0.244165	0.351027	0.079*
C36	0.38385 (15)	0.2579 (4)	0.33349 (9)	0.0528 (9)
H36A	0.415806	0.226001	0.318540	0.079*
H36B	0.377529	0.202501	0.356166	0.079*
H36C	0.392578	0.342901	0.343089	0.079*
C37	0.33910 (12)	−0.0717 (3)	0.27437 (8)	0.0290 (6)
C38	0.30502 (13)	−0.1080 (3)	0.30538 (8)	0.0343 (7)
C39	0.33283 (17)	−0.1315 (3)	0.34188 (10)	0.0524 (9)
H39A	0.311111	−0.154643	0.363973	0.063*
C40	0.39064 (19)	−0.1220 (4)	0.34655 (12)	0.0653 (12)
H40A	0.408509	−0.137014	0.371843	0.078*
C41	0.42316 (16)	−0.0908 (3)	0.31474 (12)	0.0577 (10)
H41A	0.463345	−0.085755	0.318370	0.069*
C42	0.39816 (13)	−0.0665 (3)	0.27726 (10)	0.0391 (7)
C43	0.24147 (13)	−0.1296 (3)	0.30052 (9)	0.0376 (7)
H43A	0.229714	−0.106397	0.272663	0.045*
C44	0.20812 (18)	−0.0468 (4)	0.32829 (13)	0.0698 (12)
H44A	0.217169	0.041698	0.323440	0.105*
H44B	0.218451	−0.068164	0.355907	0.105*
H44C	0.167263	−0.060587	0.323404	0.105*
C45	0.22777 (16)	−0.2692 (3)	0.30616 (11)	0.0537 (9)
H45A	0.248200	−0.319182	0.286817	0.081*
H45B	0.186735	−0.282515	0.302143	0.081*
H45C	0.239626	−0.295120	0.333107	0.081*
C46	0.43438 (13)	−0.0400 (3)	0.24200 (11)	0.0457 (9)
H46A	0.407521	−0.019789	0.219220	0.055*	0.815 (7)
H46B	0.417555	0.026146	0.224069	0.055*	0.185 (7)
C47A	0.47325 (19)	0.0735 (4)	0.24763 (15)	0.0562 (14)	0.815 (7)
H47A	0.450444	0.147475	0.253927	0.084*	0.815 (7)
H47B	0.493403	0.088804	0.223134	0.084*	0.815 (7)
H47C	0.500924	0.057204	0.269461	0.084*	0.815 (7)
C48A	0.4685 (2)	−0.1542 (4)	0.22955 (19)	0.0653 (16)	0.815 (7)
H48A	0.442510	−0.223237	0.222459	0.098*	0.815 (7)
H48B	0.494130	−0.180429	0.251614	0.098*	0.815 (7)
H48C	0.490981	−0.132494	0.206568	0.098*	0.815 (7)
C47B	0.4913 (5)	0.000 (2)	0.2614 (6)	0.0562 (14)	0.185 (7)
H47D	0.484950	0.067917	0.280356	0.084*	0.185 (7)
H47E	0.516615	0.029491	0.240880	0.084*	0.185 (7)
H47F	0.508725	−0.071931	0.275331	0.084*	0.185 (7)
C48B	0.4401 (11)	−0.1664 (14)	0.2213 (8)	0.0653 (16)	0.185 (7)
H48D	0.402924	−0.192398	0.210077	0.098*	0.185 (7)
H48E	0.453983	−0.229401	0.240518	0.098*	0.185 (7)
H48F	0.467122	−0.158737	0.199927	0.098*	0.185 (7)
C49	0.05444 (10)	−0.3539 (2)	0.06858 (7)	0.0226 (5)
C50	0.07823 (11)	−0.3378 (3)	0.03162 (8)	0.0250 (6)
C51	0.08254 (12)	−0.4427 (3)	0.00749 (8)	0.0297 (6)
H51A	0.098703	−0.434652	−0.017828	0.036*
C52	0.06359 (12)	−0.5592 (3)	0.01983 (9)	0.0326 (7)
H52A	0.066950	−0.630547	0.003111	0.039*
C53	0.03990 (12)	−0.5712 (3)	0.05635 (8)	0.0308 (6)
H53A	0.026701	−0.651403	0.064365	0.037*
C54	0.03464 (11)	−0.4694 (3)	0.08201 (8)	0.0265 (6)
C55	0.09336 (11)	−0.2072 (3)	0.01694 (8)	0.0276 (6)
H55A	0.109231	−0.158042	0.040074	0.033*
C56	0.13733 (13)	−0.2064 (3)	−0.01542 (9)	0.0412 (8)
H56A	0.170536	−0.256092	−0.006641	0.062*
H56B	0.149120	−0.119685	−0.020519	0.062*
H56C	0.120513	−0.242830	−0.039836	0.062*
C57	0.03882 (13)	−0.1423 (3)	0.00175 (9)	0.0376 (7)
H57A	0.011256	−0.140638	0.022890	0.056*
H57B	0.022675	−0.188515	−0.021144	0.056*
H57C	0.047558	−0.056007	−0.006223	0.056*
C58	0.00642 (13)	−0.4853 (3)	0.12139 (8)	0.0332 (7)
H58A	0.009616	−0.403402	0.135890	0.040*
C59	−0.05640 (15)	−0.5152 (4)	0.11541 (12)	0.0590 (11)
H59A	−0.075304	−0.446783	0.100606	0.089*
H59B	−0.073600	−0.524358	0.141326	0.089*
H59C	−0.060873	−0.593798	0.100453	0.089*
C60	0.03671 (18)	−0.5847 (4)	0.14689 (10)	0.0626 (11)
H60A	0.076974	−0.562304	0.150610	0.094*
H60B	0.033474	−0.666579	0.133671	0.094*
H60C	0.019175	−0.589204	0.172809	0.094*
C61	−0.00351 (11)	−0.1865 (3)	0.17089 (7)	0.0245 (6)
C62	−0.00145 (12)	−0.2607 (3)	0.20502 (8)	0.0302 (6)
C63	−0.05373 (14)	−0.3020 (3)	0.21864 (9)	0.0430 (8)
H63A	−0.054272	−0.354811	0.241361	0.052*
C64	−0.10411 (14)	−0.2683 (3)	0.20009 (9)	0.0452 (8)
H64A	−0.138981	−0.298041	0.209964	0.054*
C65	−0.10459 (13)	−0.1916 (3)	0.16722 (9)	0.0405 (8)
H65A	−0.139906	−0.167788	0.154869	0.049*
C66	−0.05393 (12)	−0.1482 (3)	0.15176 (8)	0.0290 (6)
C67	0.05399 (13)	−0.2901 (3)	0.22724 (8)	0.0407 (8)
H67A	0.082303	−0.310744	0.206776	0.049*
C68	0.0766 (2)	−0.1757 (4)	0.24952 (13)	0.0820 (15)
H68A	0.079720	−0.105047	0.231041	0.123*
H68B	0.114230	−0.194697	0.261486	0.123*
H68C	0.050532	−0.153265	0.270438	0.123*
C69	0.05148 (17)	−0.4035 (4)	0.25481 (11)	0.0689 (12)
H69A	0.038105	−0.477042	0.239664	0.103*
H69B	0.025202	−0.385929	0.276051	0.103*
H69C	0.089513	−0.420310	0.266424	0.103*
C70	−0.05527 (12)	−0.0607 (3)	0.11600 (8)	0.0331 (7)
H70A	−0.015314	−0.051370	0.107228	0.040*
C71	−0.09044 (16)	−0.1149 (4)	0.08133 (10)	0.0561 (10)
H71A	−0.077658	−0.200764	0.075952	0.084*
H71B	−0.085657	−0.062709	0.057724	0.084*
H71C	−0.130674	−0.116320	0.087969	0.084*
C72	−0.0764 (2)	0.0688 (4)	0.12709 (11)	0.0697 (12)
H72A	−0.051197	0.104345	0.148010	0.104*
H72B	−0.115084	0.062282	0.136731	0.104*
H72C	−0.076455	0.123556	0.103693	0.104*
C73	0.25771 (13)	−0.2638 (3)	0.18252 (8)	0.0343 (7)
H73A	0.264252	−0.347787	0.171667	0.051*
H73B	0.239503	−0.271277	0.208127	0.051*
H73C	0.294175	−0.219966	0.186259	0.051*
C74	0.23838 (13)	−0.2816 (3)	0.06731 (9)	0.0354 (7)
H74A	0.260015	−0.305668	0.044170	0.053*
H74B	0.199631	−0.315076	0.064426	0.053*
H74C	0.257002	−0.315897	0.091436	0.053*
C75	0.11259 (12)	0.1261 (3)	0.04868 (10)	0.0405 (8)
H75A	0.110127	0.140142	0.019924	0.061*
H75B	0.102916	0.203907	0.062469	0.061*
H75C	0.085916	0.059616	0.055715	0.061*
C76	0.20140 (15)	0.3466 (3)	0.10265 (10)	0.0456 (8)
H76A	0.212277	0.422255	0.117669	0.068*
H76B	0.165057	0.361095	0.088241	0.068*
H76C	0.230793	0.327054	0.083693	0.068*
C77	0.10210 (12)	0.1206 (3)	0.18072 (9)	0.0393 (8)
H77A	0.074373	0.070848	0.195020	0.059*
H77B	0.089118	0.129709	0.152903	0.059*
H77C	0.105840	0.203957	0.192947	0.059*
C78	0.18930 (19)	0.4506 (3)	0.22121 (12)	0.0639 (11)
H78A	0.164868	0.441777	0.244007	0.077*
H78B	0.171470	0.508443	0.201842	0.077*
H78C	0.226412	0.483990	0.230184	0.077*
H79	0.1945 (14)	−0.232 (3)	0.1525 (9)	0.038 (10)*
H80	0.2367 (15)	−0.117 (3)	0.0508 (10)	0.048 (12)*
H81	0.1880 (15)	0.092 (3)	0.0421 (10)	0.051 (11)*
H82	0.1974 (16)	0.270 (4)	0.1512 (11)	0.058 (13)*
H83	0.1759 (14)	0.079 (3)	0.2003 (9)	0.040 (10)*
H84	0.2170 (18)	0.278 (4)	0.2197 (12)	0.084 (14)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Nd1	0.01635 (7)	0.01902 (7)	0.01764 (6)	0.00013 (5)	0.00304 (4)	0.00058 (5)
P1	0.0187 (3)	0.0169 (3)	0.0213 (3)	−0.0008 (2)	0.0054 (2)	−0.0007 (2)
P2	0.0230 (3)	0.0199 (3)	0.0208 (3)	−0.0006 (3)	−0.0006 (3)	0.0003 (3)
P3	0.0178 (3)	0.0261 (4)	0.0210 (3)	−0.0029 (3)	0.0022 (2)	0.0004 (3)
O1	0.0208 (9)	0.0245 (10)	0.0216 (9)	−0.0023 (7)	0.0056 (7)	0.0020 (7)
O2	0.0236 (9)	0.0164 (9)	0.0192 (8)	−0.0006 (7)	0.0071 (7)	−0.0003 (7)
O3	0.0196 (9)	0.0159 (9)	0.0292 (9)	0.0000 (7)	0.0073 (7)	−0.0011 (7)
O4	0.0214 (9)	0.0276 (10)	0.0249 (9)	−0.0019 (8)	0.0034 (7)	−0.0040 (8)
O5	0.0240 (10)	0.0246 (10)	0.0233 (9)	−0.0033 (8)	0.0004 (7)	−0.0015 (7)
O6	0.0243 (10)	0.0197 (9)	0.0245 (9)	−0.0019 (7)	−0.0023 (7)	−0.0020 (7)
O7	0.0290 (10)	0.0196 (9)	0.0265 (10)	0.0005 (8)	−0.0019 (8)	0.0025 (7)
O8	0.0276 (10)	0.0287 (10)	0.0235 (9)	0.0018 (8)	0.0028 (8)	−0.0013 (8)
O9	0.0203 (9)	0.0275 (10)	0.0243 (9)	−0.0039 (7)	0.0022 (7)	0.0018 (7)
O10	0.0195 (9)	0.0265 (10)	0.0235 (9)	−0.0018 (7)	0.0006 (7)	−0.0032 (7)
O11	0.0208 (9)	0.0333 (11)	0.0219 (9)	−0.0039 (8)	0.0053 (7)	−0.0023 (8)
O12	0.0225 (10)	0.0280 (10)	0.0313 (10)	−0.0020 (8)	−0.0003 (8)	0.0037 (8)
O13	0.0205 (10)	0.0254 (11)	0.0363 (11)	−0.0020 (8)	−0.0045 (8)	0.0079 (8)
O14	0.0382 (12)	0.0223 (11)	0.0307 (12)	−0.0021 (8)	0.0103 (9)	−0.0040 (9)
O15	0.0202 (10)	0.0464 (13)	0.0264 (10)	0.0049 (9)	0.0033 (8)	0.0106 (9)
O16	0.0479 (13)	0.0251 (11)	0.0357 (13)	0.0062 (9)	0.0102 (10)	−0.0011 (9)
O17	0.0229 (10)	0.0393 (12)	0.0239 (10)	0.0025 (9)	0.0022 (8)	−0.0056 (9)
O18	0.0778 (19)	0.0406 (15)	0.0476 (15)	0.0248 (13)	−0.0157 (13)	−0.0100 (11)
C1	0.0256 (13)	0.0139 (12)	0.0197 (12)	−0.0020 (10)	0.0081 (10)	−0.0024 (9)
C2	0.0296 (15)	0.0208 (13)	0.0227 (13)	−0.0019 (11)	0.0021 (11)	−0.0039 (10)
C3	0.0435 (18)	0.0300 (16)	0.0196 (13)	−0.0037 (13)	0.0018 (12)	0.0027 (11)
C4	0.0486 (19)	0.0332 (17)	0.0254 (14)	−0.0092 (14)	0.0146 (13)	−0.0020 (12)
C5	0.0287 (15)	0.0256 (15)	0.0325 (15)	−0.0046 (11)	0.0129 (12)	−0.0038 (11)
C6	0.0249 (14)	0.0146 (12)	0.0254 (13)	−0.0005 (10)	0.0056 (10)	−0.0037 (10)
C7	0.0264 (15)	0.0317 (16)	0.0326 (15)	0.0006 (12)	−0.0057 (12)	0.0046 (12)
C8A	0.039 (2)	0.090 (5)	0.045 (3)	−0.005 (3)	−0.0154 (19)	0.005 (3)
C9A	0.0274 (19)	0.038 (2)	0.057 (3)	0.0090 (16)	0.002 (2)	0.000 (2)
C8B	0.039 (2)	0.090 (5)	0.045 (3)	−0.005 (3)	−0.0154 (19)	0.005 (3)
C9B	0.0274 (19)	0.038 (2)	0.057 (3)	0.0090 (16)	0.002 (2)	0.000 (2)
C10	0.0188 (13)	0.0243 (14)	0.0344 (15)	−0.0002 (10)	0.0046 (11)	0.0010 (11)
C11	0.0251 (16)	0.0293 (17)	0.069 (2)	0.0040 (12)	0.0075 (15)	0.0021 (15)
C12	0.0325 (17)	0.0322 (17)	0.0460 (18)	−0.0069 (13)	−0.0022 (14)	0.0012 (14)
C13	0.0199 (13)	0.0160 (12)	0.0275 (13)	−0.0006 (9)	0.0083 (10)	−0.0018 (10)
C14	0.0252 (14)	0.0231 (14)	0.0290 (14)	−0.0011 (11)	0.0103 (11)	−0.0031 (11)
C15	0.0328 (16)	0.0308 (16)	0.0313 (15)	−0.0043 (12)	0.0074 (12)	−0.0084 (12)
C16	0.0387 (17)	0.0166 (14)	0.0458 (18)	−0.0015 (12)	0.0132 (14)	−0.0057 (12)
C17	0.0311 (15)	0.0228 (14)	0.0370 (16)	0.0052 (11)	0.0093 (12)	0.0065 (12)
C18	0.0218 (13)	0.0222 (14)	0.0290 (14)	0.0003 (10)	0.0078 (11)	0.0000 (11)
C19	0.0329 (16)	0.0336 (16)	0.0248 (14)	0.0049 (12)	0.0040 (12)	−0.0019 (12)
C20	0.053 (2)	0.073 (3)	0.055 (2)	−0.006 (2)	−0.0117 (18)	0.007 (2)
C21	0.047 (2)	0.099 (3)	0.062 (3)	0.014 (2)	0.0191 (19)	0.051 (2)
C22	0.0369 (17)	0.0261 (15)	0.0317 (15)	0.0042 (12)	−0.0011 (12)	−0.0003 (12)
C23	0.040 (2)	0.073 (3)	0.0330 (17)	−0.0009 (17)	0.0059 (14)	−0.0042 (16)
C24	0.0365 (19)	0.078 (3)	0.045 (2)	−0.0096 (18)	0.0015 (15)	−0.0021 (18)
C25	0.0216 (13)	0.0199 (13)	0.0278 (13)	−0.0020 (10)	−0.0007 (10)	−0.0016 (10)
C26	0.0232 (14)	0.0242 (14)	0.0261 (13)	−0.0025 (11)	−0.0028 (11)	−0.0010 (11)
C27	0.0383 (17)	0.0247 (15)	0.0330 (15)	−0.0057 (12)	0.0023 (12)	0.0019 (12)
C28	0.0445 (19)	0.0221 (15)	0.0414 (17)	−0.0050 (13)	−0.0007 (14)	−0.0074 (13)
C29	0.0384 (17)	0.0308 (16)	0.0329 (15)	−0.0032 (13)	0.0011 (13)	−0.0100 (12)
C30	0.0283 (15)	0.0295 (15)	0.0235 (13)	−0.0010 (11)	−0.0022 (11)	−0.0035 (11)
C31	0.0386 (17)	0.0269 (15)	0.0219 (13)	−0.0069 (12)	0.0011 (11)	0.0005 (11)
C32	0.050 (2)	0.046 (2)	0.0351 (17)	0.0048 (16)	0.0123 (15)	−0.0045 (14)
C33	0.061 (2)	0.0370 (18)	0.0257 (15)	−0.0070 (16)	0.0017 (14)	0.0027 (13)
C34	0.051 (2)	0.0365 (17)	0.0212 (14)	−0.0029 (14)	0.0003 (13)	−0.0023 (12)
C35	0.056 (2)	0.064 (3)	0.0391 (19)	−0.0090 (19)	0.0141 (17)	−0.0012 (17)
C36	0.062 (2)	0.066 (3)	0.0303 (17)	0.0076 (19)	−0.0068 (16)	0.0074 (16)
C37	0.0332 (16)	0.0210 (14)	0.0321 (15)	0.0012 (11)	−0.0091 (12)	0.0044 (11)
C38	0.0407 (18)	0.0299 (16)	0.0317 (15)	−0.0007 (13)	−0.0046 (13)	0.0063 (12)
C39	0.064 (3)	0.052 (2)	0.0402 (19)	−0.0054 (19)	−0.0140 (17)	0.0140 (16)
C40	0.081 (3)	0.056 (3)	0.056 (2)	−0.005 (2)	−0.039 (2)	0.0168 (19)
C41	0.041 (2)	0.050 (2)	0.079 (3)	−0.0007 (17)	−0.0320 (19)	0.011 (2)
C42	0.0334 (17)	0.0244 (16)	0.059 (2)	0.0006 (13)	−0.0081 (15)	0.0065 (14)
C43	0.0387 (18)	0.0376 (18)	0.0370 (17)	−0.0021 (14)	0.0070 (13)	0.0104 (13)
C44	0.060 (3)	0.070 (3)	0.080 (3)	0.003 (2)	0.025 (2)	−0.010 (2)
C45	0.057 (2)	0.046 (2)	0.058 (2)	−0.0081 (18)	−0.0032 (18)	0.0152 (17)
C46	0.0228 (16)	0.0364 (19)	0.078 (3)	0.0051 (13)	−0.0032 (16)	0.0055 (17)
C47A	0.040 (3)	0.055 (3)	0.074 (3)	−0.009 (2)	−0.003 (2)	0.006 (2)
C48A	0.050 (4)	0.056 (3)	0.090 (4)	0.015 (3)	0.008 (3)	−0.004 (3)
C47B	0.040 (3)	0.055 (3)	0.074 (3)	−0.009 (2)	−0.003 (2)	0.006 (2)
C48B	0.050 (4)	0.056 (3)	0.090 (4)	0.015 (3)	0.008 (3)	−0.004 (3)
C49	0.0178 (13)	0.0263 (14)	0.0235 (13)	0.0034 (10)	−0.0018 (10)	−0.0027 (10)
C50	0.0194 (13)	0.0297 (15)	0.0256 (13)	0.0039 (11)	−0.0019 (10)	0.0014 (11)
C51	0.0263 (15)	0.0368 (17)	0.0259 (14)	0.0097 (12)	0.0002 (11)	−0.0005 (12)
C52	0.0326 (16)	0.0275 (16)	0.0374 (16)	0.0102 (12)	−0.0038 (13)	−0.0078 (12)
C53	0.0306 (16)	0.0230 (15)	0.0385 (16)	0.0026 (12)	−0.0037 (12)	−0.0004 (12)
C54	0.0227 (14)	0.0272 (15)	0.0293 (14)	−0.0017 (11)	−0.0016 (11)	0.0004 (11)
C55	0.0264 (14)	0.0331 (16)	0.0236 (13)	0.0006 (12)	0.0052 (11)	0.0028 (11)
C56	0.0385 (18)	0.048 (2)	0.0377 (17)	0.0062 (15)	0.0103 (14)	0.0095 (15)
C57	0.0350 (17)	0.0347 (17)	0.0432 (18)	0.0067 (13)	0.0040 (14)	0.0098 (14)
C58	0.0397 (17)	0.0281 (16)	0.0322 (15)	−0.0082 (13)	0.0083 (13)	0.0001 (12)
C59	0.040 (2)	0.076 (3)	0.062 (2)	−0.0080 (19)	0.0189 (18)	−0.001 (2)
C60	0.075 (3)	0.073 (3)	0.041 (2)	0.009 (2)	0.0064 (19)	0.0238 (19)
C61	0.0204 (13)	0.0306 (15)	0.0228 (13)	−0.0033 (11)	0.0063 (10)	−0.0014 (11)
C62	0.0283 (15)	0.0414 (17)	0.0214 (13)	0.0051 (13)	0.0077 (11)	0.0044 (12)
C63	0.0423 (19)	0.054 (2)	0.0338 (17)	0.0005 (16)	0.0143 (14)	0.0142 (15)
C64	0.0331 (18)	0.064 (2)	0.0398 (18)	−0.0074 (16)	0.0141 (14)	0.0098 (16)
C65	0.0258 (16)	0.056 (2)	0.0406 (18)	−0.0003 (14)	0.0070 (13)	0.0074 (15)
C66	0.0254 (15)	0.0357 (16)	0.0261 (14)	0.0000 (12)	0.0054 (11)	0.0000 (12)
C67	0.0382 (18)	0.061 (2)	0.0231 (15)	0.0080 (16)	0.0037 (13)	0.0099 (14)
C68	0.088 (3)	0.080 (3)	0.075 (3)	0.013 (3)	−0.047 (3)	−0.001 (3)
C69	0.059 (3)	0.091 (3)	0.057 (2)	0.018 (2)	0.0028 (19)	0.038 (2)
C70	0.0280 (15)	0.0391 (17)	0.0324 (15)	0.0045 (13)	0.0037 (12)	0.0077 (13)
C71	0.055 (2)	0.077 (3)	0.0361 (19)	−0.011 (2)	−0.0071 (16)	0.0092 (18)
C72	0.112 (4)	0.047 (2)	0.050 (2)	0.022 (2)	0.003 (2)	0.0075 (18)
C73	0.0414 (18)	0.0265 (16)	0.0341 (16)	−0.0011 (13)	−0.0095 (13)	0.0040 (12)
C74	0.0394 (18)	0.0255 (16)	0.0412 (17)	0.0033 (13)	−0.0003 (13)	−0.0110 (13)
C75	0.0270 (16)	0.0434 (19)	0.0507 (19)	0.0098 (14)	−0.0053 (14)	0.0097 (15)
C76	0.054 (2)	0.0269 (17)	0.055 (2)	−0.0022 (15)	−0.0001 (17)	0.0111 (15)
C77	0.0264 (16)	0.048 (2)	0.0434 (18)	0.0075 (14)	0.0076 (13)	−0.0128 (15)
C78	0.090 (3)	0.0264 (19)	0.076 (3)	0.0119 (19)	0.006 (2)	−0.0052 (18)

Geometric parameters (Å, º) top

Nd1—O5	2.3573 (17)	C33—H33C	0.9800
Nd1—O9	2.3877 (17)	C34—C35	1.530 (4)
Nd1—O1	2.4250 (16)	C34—C36	1.536 (4)
Nd1—O13	2.4690 (19)	C34—H34A	1.0000
Nd1—O15	2.4752 (19)	C35—H35A	0.9800
Nd1—O16	2.501 (2)	C35—H35B	0.9800
Nd1—O17	2.5043 (18)	C35—H35C	0.9800
Nd1—O14	2.5369 (19)	C36—H36A	0.9800
P1—O4	1.4910 (19)	C36—H36B	0.9800
P1—O1	1.4945 (17)	C36—H36C	0.9800
P1—O2	1.5925 (17)	C37—C42	1.390 (4)
P1—O3	1.5967 (17)	C37—C38	1.394 (4)
P2—O8	1.4868 (18)	C38—C39	1.395 (4)
P2—O5	1.4936 (18)	C38—C43	1.515 (4)
P2—O7	1.5924 (19)	C39—C40	1.367 (5)
P2—O6	1.5935 (18)	C39—H39A	0.9500
P3—O12	1.4835 (19)	C40—C41	1.379 (5)
P3—O9	1.4983 (18)	C40—H40A	0.9500
P3—O11	1.5962 (18)	C41—C42	1.398 (5)
P3—O10	1.5989 (18)	C41—H41A	0.9500
O2—C1	1.411 (3)	C42—C46	1.513 (5)
O3—C13	1.402 (3)	C43—C44	1.523 (5)
O6—C25	1.400 (3)	C43—C45	1.533 (4)
O7—C37	1.411 (3)	C43—H43A	1.0000
O10—C49	1.411 (3)	C44—H44A	0.9800
O11—C61	1.405 (3)	C44—H44B	0.9800
O13—C73	1.420 (3)	C44—H44C	0.9800
O13—H79	0.76 (3)	C45—H45A	0.9800
O14—C74	1.428 (3)	C45—H45B	0.9800
O14—H80	0.73 (3)	C45—H45C	0.9800
O15—C75	1.411 (3)	C46—C47A	1.522 (4)
O15—H81	0.77 (3)	C46—C48B	1.523 (5)
O16—C76	1.433 (4)	C46—C48A	1.524 (4)
O16—H82	0.79 (4)	C46—C47B	1.528 (5)
O17—C77	1.440 (3)	C46—H46A	1.0000
O17—H83	0.77 (3)	C46—H46B	1.0000
O18—C78	1.370 (4)	C47A—H47A	0.9800
O18—H84	0.93 (4)	C47A—H47B	0.9800
C1—C6	1.390 (3)	C47A—H47C	0.9800
C1—C2	1.396 (4)	C48A—H48A	0.9800
C2—C3	1.397 (3)	C48A—H48B	0.9800
C2—C7	1.519 (4)	C48A—H48C	0.9800
C3—C4	1.380 (4)	C47B—H47D	0.9800
C3—H3A	0.9500	C47B—H47E	0.9800
C4—C5	1.375 (4)	C47B—H47F	0.9800
C4—H4A	0.9500	C48B—H48D	0.9800
C5—C6	1.400 (3)	C48B—H48E	0.9800
C5—H5A	0.9500	C48B—H48F	0.9800
C6—C10	1.514 (4)	C49—C50	1.394 (3)
C7—C8A	1.525 (3)	C49—C54	1.394 (4)
C7—C8B	1.525 (4)	C50—C51	1.387 (4)
C7—C9B	1.527 (4)	C50—C55	1.521 (4)
C7—C9A	1.528 (3)	C51—C52	1.386 (4)
C7—H7A	1.0000	C51—H51A	0.9500
C7—H7B	1.0000	C52—C53	1.375 (4)
C8A—H8A	0.9800	C52—H52A	0.9500
C8A—H8B	0.9800	C53—C54	1.394 (4)
C8A—H8C	0.9800	C53—H53A	0.9500
C9A—H9A	0.9800	C54—C58	1.514 (4)
C9A—H9B	0.9800	C55—C56	1.529 (4)
C9A—H9C	0.9800	C55—C57	1.529 (4)
C8B—H8D	0.9800	C55—H55A	1.0000
C8B—H8E	0.9800	C56—H56A	0.9800
C8B—H8F	0.9800	C56—H56B	0.9800
C9B—H9D	0.9800	C56—H56C	0.9800
C9B—H9E	0.9800	C57—H57A	0.9800
C9B—H9F	0.9800	C57—H57B	0.9800
C10—C11	1.531 (4)	C57—H57C	0.9800
C10—C12	1.531 (4)	C58—C59	1.518 (5)
C10—H10A	1.0000	C58—C60	1.524 (4)
C11—H11A	0.9800	C58—H58A	1.0000
C11—H11B	0.9800	C59—H59A	0.9800
C11—H11C	0.9800	C59—H59B	0.9800
C12—H12A	0.9800	C59—H59C	0.9800
C12—H12B	0.9800	C60—H60A	0.9800
C12—H12C	0.9800	C60—H60B	0.9800
C13—C18	1.394 (4)	C60—H60C	0.9800
C13—C14	1.397 (4)	C61—C66	1.390 (4)
C14—C15	1.397 (4)	C61—C62	1.395 (4)
C14—C19	1.526 (4)	C62—C63	1.398 (4)
C15—C16	1.376 (4)	C62—C67	1.513 (4)
C15—H15A	0.9500	C63—C64	1.367 (4)
C16—C17	1.381 (4)	C63—H63A	0.9500
C16—H16A	0.9500	C64—C65	1.375 (4)
C17—C18	1.393 (4)	C64—H64A	0.9500
C17—H17A	0.9500	C65—C66	1.396 (4)
C18—C22	1.517 (4)	C65—H65A	0.9500
C19—C20	1.509 (4)	C66—C70	1.522 (4)
C19—C21	1.519 (4)	C67—C68	1.517 (5)
C19—H19A	1.0000	C67—C69	1.525 (5)
C20—H20A	0.9800	C67—H67A	1.0000
C20—H20B	0.9800	C68—H68A	0.9800
C20—H20C	0.9800	C68—H68B	0.9800
C21—H21A	0.9800	C68—H68C	0.9800
C21—H21B	0.9800	C69—H69A	0.9800
C21—H21C	0.9800	C69—H69B	0.9800
C22—C23	1.510 (4)	C69—H69C	0.9800
C22—C24	1.531 (4)	C70—C72	1.516 (5)
C22—H22A	1.0000	C70—C71	1.521 (4)
C23—H23A	0.9800	C70—H70A	1.0000
C23—H23B	0.9800	C71—H71A	0.9800
C23—H23C	0.9800	C71—H71B	0.9800
C24—H24A	0.9800	C71—H71C	0.9800
C24—H24B	0.9800	C72—H72A	0.9800
C24—H24C	0.9800	C72—H72B	0.9800
C25—C30	1.396 (3)	C72—H72C	0.9800
C25—C26	1.404 (3)	C73—H73A	0.9800
C26—C27	1.388 (4)	C73—H73B	0.9800
C26—C31	1.520 (4)	C73—H73C	0.9800
C27—C28	1.386 (4)	C74—H74A	0.9800
C27—H27A	0.9500	C74—H74B	0.9800
C28—C29	1.377 (4)	C74—H74C	0.9800
C28—H28A	0.9500	C75—H75A	0.9800
C29—C30	1.391 (4)	C75—H75B	0.9800
C29—H29A	0.9500	C75—H75C	0.9800
C30—C34	1.513 (4)	C76—H76A	0.9800
C31—C32	1.525 (4)	C76—H76B	0.9800
C31—C33	1.529 (4)	C76—H76C	0.9800
C31—H31A	1.0000	C77—H77A	0.9800
C32—H32A	0.9800	C77—H77B	0.9800
C32—H32B	0.9800	C77—H77C	0.9800
C32—H32C	0.9800	C78—H78A	0.9800
C33—H33A	0.9800	C78—H78B	0.9800
C33—H33B	0.9800	C78—H78C	0.9800

O5—Nd1—O9	138.17 (6)	C30—C34—C36	110.4 (3)
O5—Nd1—O1	80.65 (6)	C35—C34—C36	110.8 (3)
O9—Nd1—O1	140.12 (6)	C30—C34—H34A	108.0
O5—Nd1—O13	77.37 (6)	C35—C34—H34A	108.0
O9—Nd1—O13	73.14 (6)	C36—C34—H34A	108.0
O1—Nd1—O13	119.51 (6)	C34—C35—H35A	109.5
O5—Nd1—O15	147.02 (7)	C34—C35—H35B	109.5
O9—Nd1—O15	71.20 (6)	H35A—C35—H35B	109.5
O1—Nd1—O15	75.64 (6)	C34—C35—H35C	109.5
O13—Nd1—O15	134.59 (7)	H35A—C35—H35C	109.5
O5—Nd1—O16	82.51 (7)	H35B—C35—H35C	109.5
O9—Nd1—O16	108.16 (7)	C34—C36—H36A	109.5
O1—Nd1—O16	80.86 (6)	C34—C36—H36B	109.5
O13—Nd1—O16	147.90 (7)	H36A—C36—H36B	109.5
O15—Nd1—O16	71.45 (7)	C34—C36—H36C	109.5
O5—Nd1—O17	73.68 (6)	H36A—C36—H36C	109.5
O9—Nd1—O17	73.11 (6)	H36B—C36—H36C	109.5
O1—Nd1—O17	142.38 (6)	C42—C37—C38	123.9 (3)
O13—Nd1—O17	81.33 (7)	C42—C37—O7	117.3 (3)
O15—Nd1—O17	113.35 (7)	C38—C37—O7	118.4 (2)
O16—Nd1—O17	69.06 (7)	C37—C38—C39	116.5 (3)
O5—Nd1—O14	120.02 (7)	C37—C38—C43	123.5 (3)
O9—Nd1—O14	78.15 (6)	C39—C38—C43	119.9 (3)
O1—Nd1—O14	71.59 (6)	C40—C39—C38	121.4 (3)
O13—Nd1—O14	72.49 (7)	C40—C39—H39A	119.3
O15—Nd1—O14	73.44 (7)	C38—C39—H39A	119.3
O16—Nd1—O14	139.61 (7)	C39—C40—C41	120.3 (3)
O17—Nd1—O14	145.62 (7)	C39—C40—H40A	119.8
O4—P1—O1	114.83 (10)	C41—C40—H40A	119.8
O4—P1—O2	113.61 (10)	C40—C41—C42	121.3 (3)
O1—P1—O2	105.90 (9)	C40—C41—H41A	119.3
O4—P1—O3	109.81 (10)	C42—C41—H41A	119.3
O1—P1—O3	112.57 (10)	C37—C42—C41	116.3 (3)
O2—P1—O3	99.02 (9)	C37—C42—C46	122.8 (3)
O8—P2—O5	116.08 (11)	C41—C42—C46	120.9 (3)
O8—P2—O7	113.37 (10)	C38—C43—C44	111.9 (3)
O5—P2—O7	103.76 (10)	C38—C43—C45	110.1 (3)
O8—P2—O6	111.22 (10)	C44—C43—C45	111.7 (3)
O5—P2—O6	110.30 (10)	C38—C43—H43A	107.6
O7—P2—O6	100.85 (10)	C44—C43—H43A	107.6
O12—P3—O9	115.99 (10)	C45—C43—H43A	107.6
O12—P3—O11	114.02 (10)	C43—C44—H44A	109.5
O9—P3—O11	103.43 (10)	C43—C44—H44B	109.5
O12—P3—O10	110.65 (10)	H44A—C44—H44B	109.5
O9—P3—O10	110.36 (10)	C43—C44—H44C	109.5
O11—P3—O10	101.24 (9)	H44A—C44—H44C	109.5
P1—O1—Nd1	134.05 (10)	H44B—C44—H44C	109.5
C1—O2—P1	123.93 (14)	C43—C45—H45A	109.5
C13—O3—P1	123.97 (15)	C43—C45—H45B	109.5
P2—O5—Nd1	146.93 (11)	H45A—C45—H45B	109.5
C25—O6—P2	128.75 (16)	C43—C45—H45C	109.5
C37—O7—P2	127.08 (17)	H45A—C45—H45C	109.5
P3—O9—Nd1	142.26 (11)	H45B—C45—H45C	109.5
C49—O10—P3	124.26 (16)	C42—C46—C47A	113.7 (3)
C61—O11—P3	128.42 (16)	C42—C46—C48B	104.9 (11)
C73—O13—Nd1	141.44 (17)	C42—C46—C48A	112.6 (3)
C73—O13—H79	107 (2)	C47A—C46—C48A	110.3 (4)
Nd1—O13—H79	111 (2)	C42—C46—C47B	103.0 (9)
C74—O14—Nd1	136.48 (17)	C48B—C46—C47B	110.6 (13)
C74—O14—H80	113 (3)	C42—C46—H46A	106.6
Nd1—O14—H80	109 (3)	C47A—C46—H46A	106.6
C75—O15—Nd1	133.76 (18)	C48A—C46—H46A	106.6
C75—O15—H81	111 (3)	C42—C46—H46B	112.6
Nd1—O15—H81	116 (3)	C48B—C46—H46B	112.6
C76—O16—Nd1	132.64 (19)	C47B—C46—H46B	112.6
C76—O16—H82	108 (3)	C46—C47A—H47A	109.5
Nd1—O16—H82	116 (3)	C46—C47A—H47B	109.5
C77—O17—Nd1	123.71 (17)	H47A—C47A—H47B	109.5
C77—O17—H83	114 (2)	C46—C47A—H47C	109.5
Nd1—O17—H83	111 (2)	H47A—C47A—H47C	109.5
C78—O18—H84	114 (3)	H47B—C47A—H47C	109.5
C6—C1—C2	123.4 (2)	C46—C48A—H48A	109.5
C6—C1—O2	118.3 (2)	C46—C48A—H48B	109.5
C2—C1—O2	118.1 (2)	H48A—C48A—H48B	109.5
C1—C2—C3	116.9 (2)	C46—C48A—H48C	109.5
C1—C2—C7	121.1 (2)	H48A—C48A—H48C	109.5
C3—C2—C7	121.8 (2)	H48B—C48A—H48C	109.5
C4—C3—C2	121.1 (3)	C46—C47B—H47D	109.5
C4—C3—H3A	119.5	C46—C47B—H47E	109.5
C2—C3—H3A	119.5	H47D—C47B—H47E	109.5
C5—C4—C3	120.4 (2)	C46—C47B—H47F	109.5
C5—C4—H4A	119.8	H47D—C47B—H47F	109.5
C3—C4—H4A	119.8	H47E—C47B—H47F	109.5
C4—C5—C6	121.0 (3)	C46—C48B—H48D	109.5
C4—C5—H5A	119.5	C46—C48B—H48E	109.5
C6—C5—H5A	119.5	H48D—C48B—H48E	109.5
C1—C6—C5	117.1 (2)	C46—C48B—H48F	109.5
C1—C6—C10	123.6 (2)	H48D—C48B—H48F	109.5
C5—C6—C10	119.2 (2)	H48E—C48B—H48F	109.5
C2—C7—C8A	115.0 (3)	C50—C49—C54	123.2 (2)
C2—C7—C8B	109.9 (9)	C50—C49—O10	117.8 (2)
C2—C7—C9B	107.5 (6)	C54—C49—O10	118.9 (2)
C8B—C7—C9B	113.0 (11)	C51—C50—C49	117.7 (3)
C2—C7—C9A	109.3 (2)	C51—C50—C55	121.4 (2)
C8A—C7—C9A	110.2 (3)	C49—C50—C55	120.6 (2)
C2—C7—H7A	107.3	C52—C51—C50	120.8 (3)
C8A—C7—H7A	107.3	C52—C51—H51A	119.6
C9A—C7—H7A	107.3	C50—C51—H51A	119.6
C2—C7—H7B	108.8	C53—C52—C51	119.8 (3)
C8B—C7—H7B	108.8	C53—C52—H52A	120.1
C9B—C7—H7B	108.8	C51—C52—H52A	120.1
C7—C8A—H8A	109.5	C52—C53—C54	122.0 (3)
C7—C8A—H8B	109.5	C52—C53—H53A	119.0
H8A—C8A—H8B	109.5	C54—C53—H53A	119.0
C7—C8A—H8C	109.5	C49—C54—C53	116.4 (2)
H8A—C8A—H8C	109.5	C49—C54—C58	123.0 (2)
H8B—C8A—H8C	109.5	C53—C54—C58	120.5 (3)
C7—C9A—H9A	109.5	C50—C55—C56	114.2 (2)
C7—C9A—H9B	109.5	C50—C55—C57	108.6 (2)
H9A—C9A—H9B	109.5	C56—C55—C57	109.8 (2)
C7—C9A—H9C	109.5	C50—C55—H55A	108.0
H9A—C9A—H9C	109.5	C56—C55—H55A	108.0
H9B—C9A—H9C	109.5	C57—C55—H55A	108.0
C7—C8B—H8D	109.5	C55—C56—H56A	109.5
C7—C8B—H8E	109.5	C55—C56—H56B	109.5
H8D—C8B—H8E	109.5	H56A—C56—H56B	109.5
C7—C8B—H8F	109.5	C55—C56—H56C	109.5
H8D—C8B—H8F	109.5	H56A—C56—H56C	109.5
H8E—C8B—H8F	109.5	H56B—C56—H56C	109.5
C7—C9B—H9D	109.5	C55—C57—H57A	109.5
C7—C9B—H9E	109.5	C55—C57—H57B	109.5
H9D—C9B—H9E	109.5	H57A—C57—H57B	109.5
C7—C9B—H9F	109.5	C55—C57—H57C	109.5
H9D—C9B—H9F	109.5	H57A—C57—H57C	109.5
H9E—C9B—H9F	109.5	H57B—C57—H57C	109.5
C6—C10—C11	111.8 (2)	C54—C58—C59	111.2 (3)
C6—C10—C12	111.0 (2)	C54—C58—C60	111.2 (3)
C11—C10—C12	110.3 (2)	C59—C58—C60	111.2 (3)
C6—C10—H10A	107.9	C54—C58—H58A	107.7
C11—C10—H10A	107.9	C59—C58—H58A	107.7
C12—C10—H10A	107.9	C60—C58—H58A	107.7
C10—C11—H11A	109.5	C58—C59—H59A	109.5
C10—C11—H11B	109.5	C58—C59—H59B	109.5
H11A—C11—H11B	109.5	H59A—C59—H59B	109.5
C10—C11—H11C	109.5	C58—C59—H59C	109.5
H11A—C11—H11C	109.5	H59A—C59—H59C	109.5
H11B—C11—H11C	109.5	H59B—C59—H59C	109.5
C10—C12—H12A	109.5	C58—C60—H60A	109.5
C10—C12—H12B	109.5	C58—C60—H60B	109.5
H12A—C12—H12B	109.5	H60A—C60—H60B	109.5
C10—C12—H12C	109.5	C58—C60—H60C	109.5
H12A—C12—H12C	109.5	H60A—C60—H60C	109.5
H12B—C12—H12C	109.5	H60B—C60—H60C	109.5
C18—C13—C14	123.5 (2)	C66—C61—C62	123.5 (2)
C18—C13—O3	117.2 (2)	C66—C61—O11	117.3 (2)
C14—C13—O3	119.1 (2)	C62—C61—O11	118.9 (2)
C15—C14—C13	116.8 (3)	C61—C62—C63	116.3 (3)
C15—C14—C19	120.4 (2)	C61—C62—C67	121.9 (2)
C13—C14—C19	122.8 (2)	C63—C62—C67	121.7 (3)
C16—C15—C14	121.4 (3)	C64—C63—C62	121.7 (3)
C16—C15—H15A	119.3	C64—C63—H63A	119.2
C14—C15—H15A	119.3	C62—C63—H63A	119.2
C15—C16—C17	120.0 (3)	C63—C64—C65	120.4 (3)
C15—C16—H16A	120.0	C63—C64—H64A	119.8
C17—C16—H16A	120.0	C65—C64—H64A	119.8
C16—C17—C18	121.5 (3)	C64—C65—C66	120.9 (3)
C16—C17—H17A	119.3	C64—C65—H65A	119.5
C18—C17—H17A	119.3	C66—C65—H65A	119.5
C17—C18—C13	116.8 (2)	C61—C66—C65	117.1 (3)
C17—C18—C22	120.8 (2)	C61—C66—C70	122.7 (2)
C13—C18—C22	122.3 (2)	C65—C66—C70	120.3 (3)
C20—C19—C21	111.1 (3)	C62—C67—C68	111.1 (3)
C20—C19—C14	112.6 (3)	C62—C67—C69	114.4 (3)
C21—C19—C14	110.8 (2)	C68—C67—C69	110.7 (3)
C20—C19—H19A	107.4	C62—C67—H67A	106.7
C21—C19—H19A	107.4	C68—C67—H67A	106.7
C14—C19—H19A	107.4	C69—C67—H67A	106.7
C19—C20—H20A	109.5	C67—C68—H68A	109.5
C19—C20—H20B	109.5	C67—C68—H68B	109.5
H20A—C20—H20B	109.5	H68A—C68—H68B	109.5
C19—C20—H20C	109.5	C67—C68—H68C	109.5
H20A—C20—H20C	109.5	H68A—C68—H68C	109.5
H20B—C20—H20C	109.5	H68B—C68—H68C	109.5
C19—C21—H21A	109.5	C67—C69—H69A	109.5
C19—C21—H21B	109.5	C67—C69—H69B	109.5
H21A—C21—H21B	109.5	H69A—C69—H69B	109.5
C19—C21—H21C	109.5	C67—C69—H69C	109.5
H21A—C21—H21C	109.5	H69A—C69—H69C	109.5
H21B—C21—H21C	109.5	H69B—C69—H69C	109.5
C23—C22—C18	111.9 (2)	C72—C70—C71	111.1 (3)
C23—C22—C24	110.6 (3)	C72—C70—C66	111.0 (3)
C18—C22—C24	111.0 (2)	C71—C70—C66	111.8 (3)
C23—C22—H22A	107.7	C72—C70—H70A	107.6
C18—C22—H22A	107.7	C71—C70—H70A	107.6
C24—C22—H22A	107.7	C66—C70—H70A	107.6
C22—C23—H23A	109.5	C70—C71—H71A	109.5
C22—C23—H23B	109.5	C70—C71—H71B	109.5
H23A—C23—H23B	109.5	H71A—C71—H71B	109.5
C22—C23—H23C	109.5	C70—C71—H71C	109.5
H23A—C23—H23C	109.5	H71A—C71—H71C	109.5
H23B—C23—H23C	109.5	H71B—C71—H71C	109.5
C22—C24—H24A	109.5	C70—C72—H72A	109.5
C22—C24—H24B	109.5	C70—C72—H72B	109.5
H24A—C24—H24B	109.5	H72A—C72—H72B	109.5
C22—C24—H24C	109.5	C70—C72—H72C	109.5
H24A—C24—H24C	109.5	H72A—C72—H72C	109.5
H24B—C24—H24C	109.5	H72B—C72—H72C	109.5
C30—C25—O6	119.1 (2)	O13—C73—H73A	109.5
C30—C25—C26	122.9 (2)	O13—C73—H73B	109.5
O6—C25—C26	117.7 (2)	H73A—C73—H73B	109.5
C27—C26—C25	117.0 (2)	O13—C73—H73C	109.5
C27—C26—C31	122.4 (2)	H73A—C73—H73C	109.5
C25—C26—C31	120.6 (2)	H73B—C73—H73C	109.5
C28—C27—C26	121.4 (3)	O14—C74—H74A	109.5
C28—C27—H27A	119.3	O14—C74—H74B	109.5
C26—C27—H27A	119.3	H74A—C74—H74B	109.5
C29—C28—C27	120.0 (3)	O14—C74—H74C	109.5
C29—C28—H28A	120.0	H74A—C74—H74C	109.5
C27—C28—H28A	120.0	H74B—C74—H74C	109.5
C28—C29—C30	121.4 (3)	O15—C75—H75A	109.5
C28—C29—H29A	119.3	O15—C75—H75B	109.5
C30—C29—H29A	119.3	H75A—C75—H75B	109.5
C29—C30—C25	117.3 (2)	O15—C75—H75C	109.5
C29—C30—C34	119.8 (2)	H75A—C75—H75C	109.5
C25—C30—C34	122.8 (2)	H75B—C75—H75C	109.5
C26—C31—C32	111.7 (2)	O16—C76—H76A	109.5
C26—C31—C33	112.6 (2)	O16—C76—H76B	109.5
C32—C31—C33	109.8 (2)	H76A—C76—H76B	109.5
C26—C31—H31A	107.5	O16—C76—H76C	109.5
C32—C31—H31A	107.5	H76A—C76—H76C	109.5
C33—C31—H31A	107.5	H76B—C76—H76C	109.5
C31—C32—H32A	109.5	O17—C77—H77A	109.5
C31—C32—H32B	109.5	O17—C77—H77B	109.5
H32A—C32—H32B	109.5	H77A—C77—H77B	109.5
C31—C32—H32C	109.5	O17—C77—H77C	109.5
H32A—C32—H32C	109.5	H77A—C77—H77C	109.5
H32B—C32—H32C	109.5	H77B—C77—H77C	109.5
C31—C33—H33A	109.5	O18—C78—H78A	109.5
C31—C33—H33B	109.5	O18—C78—H78B	109.5
H33A—C33—H33B	109.5	H78A—C78—H78B	109.5
C31—C33—H33C	109.5	O18—C78—H78C	109.5
H33A—C33—H33C	109.5	H78A—C78—H78C	109.5
H33B—C33—H33C	109.5	H78B—C78—H78C	109.5
C30—C34—C35	111.5 (3)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O13—H79···O12	0.76 (3)	1.88 (3)	2.636 (3)	173 (4)
O14—H80···O4	0.73 (3)	2.31 (3)	2.954 (3)	148 (4)
O15—H81···O4	0.77 (3)	1.86 (3)	2.582 (3)	156 (4)
O16—H82···O18	0.79 (4)	1.90 (4)	2.691 (3)	176 (4)
O17—H83···O8	0.77 (3)	2.02 (3)	2.781 (3)	169 (3)
O18—H84···O8	0.93 (4)	1.83 (4)	2.720 (3)	158 (4)
C73—H73C···O7	0.98	2.49	3.152 (3)	124
C74—H74C···O13	0.98	2.68	3.157 (3)	111
C75—H75C···O9	0.98	2.63	3.159 (3)	114
C77—H77A···O11	0.98	2.63	3.124 (4)	112
C77—H77C···O18	0.98	2.57	3.261 (4)	128

The final disorder ratios in the two isopropyl groups for compounds (1)–(3) top

	C8A,C9A/C8B,C9B	C47A,C48A/C47B,C48B
(1), La	0.887 (4):0.113 (4)	0.707 (4):0.293 (4)
(2), Ce	0.755 (5):0.245 (5)	0.781 (5):0.219 (5)
(3), Nd	0.797 (6):0.203 (6)	0.815 (7):0.185 (7)

Selected bond lengths (Å) for compounds (1)–(3) top

Bond type	Bond	Ln = La, (1)	Ln = Ce, (2)	Ln = Nd, (3)
Ln—O_P	Ln—O1	2.4733 (13)	2.4530 (13)	2.4250 (16)
	Ln—O5	2.4026 (14)	2.3844 (13)	2.3573 (17)
	Ln—O9	2.4418 (14)	2.4205 (13)	2.3877 (17)
Ln—O_MeOH	Ln—O13	2.5309 (15)	2.5083 (15)	2.4690 (19)
	Ln—O14	2.5979 (15)	2.5747 (15)	2.5369 (19)
	Ln—O15	2.5311 (16)	2.5118 (15)	2.4752 (19)
	Ln—O16	2.5688 (16)	2.5422 (16)	2.501 (2)
	Ln—O17	2.5687 (15)	2.5387 (15)	2.5043 (18)
P—O_Ln	P1—O1	1.4982 (14)	1.4935 (14)	1.4945 (17)
	P2—O5	1.4997 (15)	1.4960 (14)	1.4936 (18)
	P3—O9	1.4998 (15)	1.4982 (14)	1.4983 (18)
P—O_C	P1—O2	1.5961 (14)	1.5929 (13)	1.5925 (17)
	P1—O3	1.5946 (14)	1.5980 (13)	1.5967 (17)
	P2—O6	1.5917 (15)	1.5935 (14)	1.5935 (18)
	P2—O7	1.5959 (15)	1.5956 (15)	1.5924 (19)
	P3—O10	1.6029 (15)	1.5936 (14)	1.5989 (18)
	P3—O11	1.5977 (15)	1.6017 (14)	1.5962 (18)
P═O	P1—O4	1.4960 (15)	1.4932 (14)	1.4910 (19)
	P2—O8	1.4924 (15)	1.4888 (15)	1.4868 (18)
	P3—O12	1.4864 (16)	1.4842 (15)	1.4835 (19)
C_ipso—O_P	O2—C1	1.412 (2)	1.412 (2)	1.411 (3)
	O3—C13	1.407 (2)	1.407 (2)	1.402 (3)
	O6—C25	1.413 (2)	1.408 (2)	1.400 (3)
	O7—C37	1.410 (3)	1.407 (2)	1.411 (3)
	O10—C49	1.411 (2)	1.412 (2)	1.411 (3)
	O11—C61	1.404 (2)	1.403 (2)	1.405 (3)

Hydrogen-bond geometry (Å, °) for compounds (1)–(3) top

Parameters of weak C—H···O interactions have been omitted.

Complex	D—H···A	D—H	H···A	D···A	D—H···A
(1), Ln = La	O13—H79···O12	0.86 (3)	1.78 (3)	2.634 (2)	176 (3)
	O14—H80···O4	0.79 (3)	2.23 (3)	2.920 (2)	147 (2)
	O15—H81···O4	0.79 (3)	1.83 (3)	2.589 (2)	158 (3)
	O16—H82···O18	0.86 (4)	1.84 (4)	2.693 (3)	169 (3)
	O17—H83···O8	0.80 (3)	2.05 (3)	2.804 (2)	158 (3)
	O18—H84···O8	0.98 (4)	1.78 (4)	2.728 (2)	162 (3)
(2), Ln = Ce	O13—H79···O12	0.77 (3)	1.88 (3)	2.640 (2)	171 (3)
	O14—H80···O4	0.74 (3)	2.30 (3)	2.957 (2)	147 (3)
	O15—H81···O4	0.81 (3)	1.83 (3)	2.585 (2)	154 (3)
	O16—H82···O18	0.85 (3)	1.84 (3)	2.693 (3)	178 (3)
	O17—H83···O8	0.76 (3)	2.07 (3)	2.790 (2)	158 (3)
	O18—H84···O8	0.93 (2)	1.84 (3)	2.724 (2)	158 (3)
(3), Ln = Nd	O13—H79···O12	0.76 (3)	1.88 (3)	2.636 (3)	173 (4)
	O14—H80···O4	0.73 (3)	2.31 (3)	2.954 (3)	148 (4)
	O15—H81···O4	0.77 (3)	1.86 (3)	2.582 (3)	156 (4)
	O16—H82···O18	0.79 (4)	1.90 (4)	2.691 (3)	176 (4)
	O17—H83···O8	0.77 (3)	2.02 (3)	2.781 (3)	169 (3)
	O18—H84···O8	0.93 (4)	1.83 (4)	2.720 (3)	158 (4)

Catalytic activity of (3') in butadiene and isoprene polymerization top

Polymerization conditions: [Nd]/[monomer] = 1:10000, 323 K, hexane, 30 min reaction time. Catalytic system (A): 1.0 (3')/30 ⁱBu₃Al/1.7 Et₃Al₂Cl₂/20 piperylene. Catalytic system (B): 1.0 (3')/30 ⁱBu₃Al/1.7 Et₃Al₂Cl₂/20 isoprene.

Entry	Catalytic system	Monomer	Yield (%)	M_n (× 10^-3)*	PDI*
1	(A)	Isoprene	87	596	3.74
2	(A)	Butadiene	100	400	5.21
3	(B)	Isoprene	79	517	3.55
4	(B)	Butadiene	89	319	3.19

Note: (*) M_n and the polydispersity index (PDI) were determined from the SEC (size-exclusion chromatography) measurments.

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Isomorphous rare-earth tris­[bis­(2,6-diiso­propyl­phen­yl) phosphate] complexes and their catalytic properties in 1,3-diene polymerization and in the inhibited oxidation of polydi­methyl­siloxane

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Isomorphous rare-earth tris[bis(2,6-diisopropylphenyl) phosphate] complexes and their catalytic properties in 1,3-diene polymerization and in the inhibited oxidation of polydimethylsiloxane