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The reactions of K[(2,6-iPr2C6H3-O)2POO] either with LaCl3(H2O)7 or with Nd(NO3)3(H2O)6 in a 3:1 molar ratio, followed by vacuum drying and recrystallization from alkanes, have led to the formation of di­aqua­penta­kis­[bis­(2,6-diiso­propyl­phen­yl) phos­phato]-μ-hydroxido-dilanthanum hexane disolvate, [La2(C24H34O4P)5(OH)(H2O)2]·2C6H14, (1)·2(hexa­ne), and tetra­aqua­tetra­kis­[bis­(2,6-diiso­propyl­phen­yl) phos­phato]-μ-hydroxido-dineodymium bis­(2,6-diiso­propyl­phen­yl) phos­phate heptane disolvate, [Nd2(C24H34O4P)4(OH)(H2O)4]·2C6H14, (2)·2(hepta­ne). The compounds crystalize in the P21/n and P\overline{1} space groups, respectively. The diaryl-substituted organophos­phate ligand exhibits three different coordination modes, viz. κ2O,O′-terminal [in (1) and (2)], κO-terminal [in (1)] and μ21O1O′-bridging [in (1) and (2)]. Binuclear structures (1) and (2) are similar and have the same unique Ln2(μ-OH)(μ-OPO)2 core. The structure of (2) consists of an [Nd2{(2,6-iPr2C6H3-O)2POO}4(OH)(H2O)4]+ cation and a [(2,6-iPr2C6H3-O)2POO] anion, which are bound via four inter­molecular O—H...O hydrogen bonds. The mol­ecular structure of (1) displays two O—H...O hydrogen bonds between OH/H2O ligands and a κ1O-terminal organophos­phate ligand, which resembles, to some extent, the `free' [(2,6-iPr2C6H3-O)2POO] anion in (2). NMR studies have shown that the formation of (1) undoubtedly occurs due to intra­molecular hydrolysis during vacuum drying of the aqueous La tris­(phos­phate) complex. Catalytic experiments have demonstrated that the presence of the coordinated hydroxide anion and water mol­ecules in precatalyst (2) substanti­ally lowered the catalytic activity of the system prepared from (2) in butadiene and isoprene polymerization compared to the catalytic system based on the neodymium tris­[bis­(2,6-diiso­propyl­phen­yl) phos­phate] complex, which contains neither OH nor H2O ligands.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618006666/jx3012sup1.cif
Contains datablocks La, Nd, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229618006666/jx3012Lasup2.hkl
Contains datablock La

cdx

Chemdraw file https://doi.org/10.1107/S2053229618006666/jx3012Lasup4.cdx
Supplementary material

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229618006666/jx3012Ndsup3.hkl
Contains datablock Nd

cdx

Chemdraw file https://doi.org/10.1107/S2053229618006666/jx3012Ndsup5.cdx
Supplementary material

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053229618006666/jx3012sup6.pdf
NMR spectra of La organophosphate products

CCDC references: 1840653; 1840652

Computing details top

For both structures, data collection: APEX2 (Bruker, 2008); cell refinement: SAINT (Bruker, 2008); data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXS2013 (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).

Diaquapentakis[bis(2,6-diisopropylphenyl) phosphato]-µ-hydroxido-dilanthanum hexane disolvate (La) top
Crystal data top
[La2(C24H34O4P)5(OH)(H2O)2]·2C6H14F(000) = 5472
Mr = 2590.60Dx = 1.248 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 27.4921 (13) ÅCell parameters from 9651 reflections
b = 16.9467 (8) Åθ = 2.2–28.7°
c = 30.9090 (15) ŵ = 0.73 mm1
β = 106.801 (1)°T = 150 K
V = 13785.8 (11) Å3Block, colourless
Z = 40.35 × 0.10 × 0.06 mm
Data collection top
Bruker SMART APEXII
diffractometer
27062 independent reflections
Radiation source: fine-focus sealed tube19127 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.092
ω scansθmax = 26.0°, θmin = 1.2°
Absorption correction: multi-scan
(SADABS; Bruker, 2008)
h = 3333
Tmin = 0.784, Tmax = 0.957k = 2020
99392 measured reflectionsl = 3838
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.053Hydrogen site location: mixed
wR(F2) = 0.151H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0663P)2 + 7.2696P]
where P = (Fo2 + 2Fc2)/3
27062 reflections(Δ/σ)max = 0.003
1432 parametersΔρmax = 1.44 e Å3
44 restraintsΔρmin = 0.70 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
La10.56036 (2)0.62733 (2)0.24914 (2)0.02166 (8)
La20.46233 (2)0.83591 (2)0.22842 (2)0.02095 (8)
P10.64630 (4)0.50396 (7)0.25704 (4)0.0224 (3)
P20.58277 (4)0.81172 (7)0.31972 (4)0.0213 (2)
P30.45155 (5)0.65504 (7)0.29531 (4)0.0250 (3)
P40.37206 (5)0.94785 (7)0.19420 (4)0.0272 (3)
P50.45963 (5)0.80281 (7)0.10825 (4)0.0245 (3)
O10.50916 (13)0.72996 (19)0.21207 (11)0.0307 (8)
H10.500 (3)0.734 (4)0.1838 (7)0.09 (3)*
O20.49152 (13)0.5327 (2)0.20150 (12)0.0412 (9)
H2A0.4996990.4867320.1949780.049*
H2B0.4607090.5475320.1924280.049*
O30.55528 (13)0.6238 (2)0.16448 (11)0.0408 (9)
H3A0.5751180.5939230.1553640.049*
H3B0.5338280.6525130.1457440.049*
O40.64612 (11)0.58652 (17)0.24018 (10)0.0240 (7)
O50.60043 (11)0.48940 (17)0.27256 (10)0.0265 (7)
O60.69811 (12)0.48329 (18)0.29420 (10)0.0275 (7)
O70.65247 (12)0.44106 (17)0.22027 (10)0.0279 (7)
O80.59240 (12)0.73216 (17)0.30332 (10)0.0259 (7)
O90.53934 (11)0.85729 (17)0.28997 (10)0.0231 (7)
O100.63260 (11)0.86376 (17)0.33163 (10)0.0236 (7)
O110.57662 (11)0.79617 (17)0.36867 (10)0.0248 (7)
O120.49654 (12)0.61300 (17)0.28874 (11)0.0280 (7)
O130.43941 (12)0.73326 (18)0.27252 (10)0.0285 (7)
O140.40384 (11)0.59786 (18)0.28218 (10)0.0267 (7)
O150.45647 (12)0.67189 (18)0.34647 (11)0.0307 (8)
O160.36954 (12)0.86155 (18)0.20431 (12)0.0311 (8)
O170.42554 (12)0.97636 (17)0.21375 (10)0.0275 (7)
O180.33044 (12)0.99802 (19)0.20872 (11)0.0341 (8)
O190.35434 (12)0.96193 (19)0.14160 (11)0.0334 (8)
O200.45150 (12)0.84331 (18)0.14869 (10)0.0276 (7)
O210.48692 (12)0.72632 (18)0.11687 (10)0.0284 (7)
O220.48610 (12)0.86082 (18)0.08167 (10)0.0273 (7)
O230.40441 (12)0.79609 (18)0.07332 (10)0.0275 (7)
C10.70120 (18)0.4760 (3)0.34076 (16)0.0328 (11)
C20.6906 (2)0.4030 (3)0.35619 (19)0.0427 (14)
C30.6974 (2)0.3969 (4)0.4025 (2)0.0594 (18)
H30.6914380.3478120.4149190.071*
C40.7127 (2)0.4605 (5)0.4304 (2)0.0640 (19)
H40.7165780.4551230.4618370.077*
C50.7224 (2)0.5317 (4)0.41380 (18)0.0484 (15)
H50.7322420.5752290.4337880.058*
C60.71808 (18)0.5416 (3)0.36801 (16)0.0329 (12)
C70.6738 (2)0.3324 (3)0.3255 (2)0.0468 (14)
H70.6699590.3499500.2938020.056*
C80.7146 (2)0.2674 (3)0.3371 (2)0.0589 (17)
H8A0.7465100.2881120.3334700.088*
H8B0.7033570.2223550.3168280.088*
H8C0.7200710.2504230.3684680.088*
C90.6220 (2)0.3014 (4)0.3275 (2)0.0579 (17)
H9A0.5969750.3441070.3198700.087*
H9B0.6249930.2823160.3581190.087*
H9C0.6111280.2580450.3059300.087*
C100.7334 (2)0.6168 (3)0.34978 (16)0.0358 (12)
H100.7091690.6259330.3191630.043*
C110.7861 (2)0.6055 (3)0.34385 (19)0.0417 (13)
H11A0.7856170.5605010.3237740.063*
H11B0.8107030.5953370.3733470.063*
H11C0.7960120.6532310.3306260.063*
C120.7321 (3)0.6902 (4)0.3787 (2)0.0575 (17)
H12A0.6981590.6959020.3825450.086*
H12B0.7402580.7371420.3636280.086*
H12C0.7571880.6842780.4083890.086*
C130.61941 (17)0.4442 (3)0.17608 (15)0.0261 (10)
C140.57601 (19)0.3968 (3)0.16609 (18)0.0347 (12)
C150.5433 (2)0.4020 (3)0.12237 (19)0.0434 (14)
H150.5131920.3710660.1143520.052*
C160.5536 (2)0.4511 (3)0.09031 (19)0.0414 (13)
H160.5298840.4558650.0611830.050*
C170.5984 (2)0.4929 (3)0.10099 (17)0.0360 (12)
H170.6061570.5244010.0784440.043*
C180.63272 (18)0.4899 (3)0.14420 (16)0.0272 (10)
C190.5687 (2)0.3357 (3)0.1999 (2)0.0419 (13)
H190.5782230.3610110.2304150.050*
C200.6052 (2)0.2665 (3)0.2017 (2)0.0554 (17)
H20A0.6400750.2864320.2083450.083*
H20B0.5959890.2393000.1724390.083*
H20C0.6029620.2294630.2253820.083*
C210.5140 (2)0.3055 (4)0.1901 (2)0.0638 (18)
H21A0.4911090.3500760.1894400.096*
H21B0.5118490.2683530.2137760.096*
H21C0.5040300.2786480.1607310.096*
C220.68367 (19)0.5313 (3)0.15395 (17)0.0349 (12)
H220.7008980.5271660.1871310.042*
C230.6794 (2)0.6186 (3)0.1413 (2)0.0510 (15)
H23A0.6587070.6455860.1578170.076*
H23B0.6633770.6240730.1087610.076*
H23C0.7134040.6421280.1493400.076*
C240.7169 (2)0.4881 (4)0.1289 (2)0.0507 (15)
H24A0.7207570.4327650.1384100.076*
H24B0.7503550.5132670.1361450.076*
H24C0.7005580.4909850.0962580.076*
C250.64641 (16)0.9229 (3)0.30516 (15)0.0238 (10)
C260.63452 (18)1.0015 (3)0.31133 (16)0.0287 (11)
C270.6534 (2)1.0587 (3)0.28787 (17)0.0355 (12)
H270.6456201.1126350.2910100.043*
C280.6828 (2)1.0391 (3)0.26044 (17)0.0356 (12)
H280.6952671.0790580.2449120.043*
C290.69415 (19)0.9606 (3)0.25554 (17)0.0350 (12)
H290.7147820.9474140.2366910.042*
C300.67613 (18)0.9008 (3)0.27750 (15)0.0284 (11)
C310.6033 (2)1.0264 (3)0.34230 (17)0.0334 (12)
H310.5927890.9778010.3556180.040*
C320.6356 (2)1.0776 (3)0.38118 (18)0.0459 (14)
H32A0.6660681.0483220.3975880.069*
H32B0.6156771.0908180.4018620.069*
H32C0.6455501.1262270.3688380.069*
C330.5556 (2)1.0705 (3)0.3166 (2)0.0463 (14)
H33A0.5360141.0379770.2913040.069*
H33B0.5650761.1201540.3049670.069*
H33C0.5348971.0816870.3369020.069*
C340.68773 (18)0.8144 (3)0.26970 (17)0.0321 (11)
H340.6802420.7823250.2941630.039*
C350.7439 (2)0.8020 (4)0.2727 (2)0.0566 (17)
H35A0.7504130.7456150.2700930.085*
H35B0.7652180.8216940.3018620.085*
H35C0.7519620.8307890.2481700.085*
C360.6532 (2)0.7852 (3)0.22475 (18)0.0484 (15)
H36A0.6176240.7917730.2242800.073*
H36B0.6600310.7292640.2209610.073*
H36C0.6596620.8157370.2000620.073*
C370.57535 (18)0.8570 (3)0.39997 (15)0.0257 (10)
C380.52899 (19)0.8918 (3)0.39819 (16)0.0302 (11)
C390.5293 (2)0.9517 (3)0.42910 (19)0.0427 (13)
H390.4983370.9773790.4284330.051*
C400.5738 (2)0.9744 (3)0.4607 (2)0.0496 (15)
H400.5737761.0172520.4805620.060*
C410.6181 (2)0.9344 (3)0.46326 (17)0.0393 (13)
H410.6480100.9479010.4864850.047*
C420.62060 (19)0.8751 (3)0.43307 (15)0.0290 (11)
C430.47873 (18)0.8655 (3)0.36588 (17)0.0330 (11)
H430.4857030.8196190.3482420.040*
C440.4420 (2)0.8376 (3)0.3920 (2)0.0463 (14)
H44A0.4579110.7951390.4128030.069*
H44B0.4106070.8181300.3706510.069*
H44C0.4340490.8818690.4092510.069*
C450.4535 (2)0.9298 (3)0.33229 (19)0.0429 (13)
H45A0.4769070.9469870.3155160.064*
H45B0.4449700.9747680.3486480.064*
H45C0.4224280.9088760.3111170.064*
C460.67028 (19)0.8314 (3)0.43758 (16)0.0332 (12)
H460.6635580.7904400.4132760.040*
C470.7116 (2)0.8858 (3)0.43096 (19)0.0417 (13)
H47A0.6992070.9131590.4018970.062*
H47B0.7417490.8546530.4312620.062*
H47C0.7205500.9247390.4554480.062*
C480.6889 (2)0.7890 (4)0.48281 (19)0.0531 (16)
H48A0.6619510.7544130.4868440.080*
H48B0.6977440.8279510.5072810.080*
H48C0.7189070.7573610.4834280.080*
C490.39398 (17)0.5414 (3)0.24746 (16)0.0283 (11)
C500.41312 (19)0.4649 (3)0.25749 (18)0.0332 (12)
C510.4006 (2)0.4104 (3)0.22271 (19)0.0413 (13)
H510.4130890.3580270.2283620.050*
C520.3705 (2)0.4299 (3)0.1802 (2)0.0450 (14)
H520.3626390.3914420.1567950.054*
C530.3519 (2)0.5055 (3)0.17176 (18)0.0392 (13)
H530.3310030.5183610.1423310.047*
C540.36261 (18)0.5637 (3)0.20502 (17)0.0303 (11)
C550.44425 (19)0.4406 (3)0.30459 (18)0.0367 (12)
H550.4568690.4898630.3220180.044*
C560.4113 (2)0.3972 (3)0.32885 (19)0.0467 (14)
H56A0.3825400.4306850.3296580.070*
H56B0.4315780.3849120.3597990.070*
H56C0.3986980.3481630.3127330.070*
C570.4904 (2)0.3917 (3)0.3040 (2)0.0504 (15)
H57A0.5093130.4187470.2858970.076*
H57B0.4793270.3398360.2907130.076*
H57C0.5124250.3848730.3349540.076*
C580.3421 (2)0.6472 (3)0.19435 (18)0.0366 (12)
H580.3533890.6788390.2228230.044*
C590.3651 (2)0.6845 (3)0.15999 (19)0.0487 (15)
H59A0.4021960.6835150.1716710.073*
H59B0.3534290.7392980.1545520.073*
H59C0.3542960.6548650.1315990.073*
C600.2840 (2)0.6477 (4)0.1786 (3)0.0636 (19)
H60A0.2710030.6218560.2013640.095*
H60B0.2719950.6192270.1498710.095*
H60C0.2718000.7022900.1744510.095*
C610.4526 (2)0.6140 (3)0.37823 (16)0.0351 (12)
C620.4051 (2)0.6010 (3)0.38402 (17)0.0400 (13)
C630.4026 (3)0.5434 (4)0.4159 (2)0.0585 (18)
H630.3709560.5309900.4209260.070*
C640.4468 (3)0.5042 (4)0.4401 (2)0.065 (2)
H640.4446840.4645590.4612010.079*
C650.4939 (3)0.5217 (4)0.4341 (2)0.0588 (18)
H650.5234030.4947030.4514050.071*
C660.4979 (2)0.5776 (3)0.40356 (18)0.0465 (15)
C670.3576 (2)0.6469 (3)0.3592 (2)0.0455 (14)
H670.3670240.6829160.3372500.055*
C680.3149 (2)0.5937 (4)0.3323 (2)0.0532 (16)
H68A0.3271020.5614810.3112640.080*
H68B0.2862410.6261910.3153000.080*
H68C0.3037990.5591600.3530790.080*
C690.3389 (3)0.6987 (4)0.3922 (2)0.0595 (18)
H69A0.3105610.7317310.3750880.089*
H69B0.3667270.7325260.4093620.089*
H69C0.3274950.6648980.4130590.089*
C700.5499 (2)0.5994 (4)0.3989 (2)0.0516 (16)
H700.5438740.6411910.3750480.062*
C710.5828 (3)0.6366 (5)0.4420 (2)0.091 (3)
H71A0.5637480.6785590.4516600.136*
H71B0.6133850.6588920.4365270.136*
H71C0.5926000.5963110.4656830.136*
C720.5765 (3)0.5313 (4)0.3825 (3)0.079 (2)
H72A0.6069630.5510560.3756780.118*
H72B0.5533820.5081080.3552120.118*
H72C0.5862630.4909530.4061900.118*
C730.3329 (2)1.0085 (3)0.25479 (18)0.0368 (12)
C740.3559 (2)1.0761 (3)0.2760 (2)0.0478 (15)
C750.3564 (3)1.0865 (4)0.3205 (2)0.0663 (19)
H750.3718541.1326080.3359920.080*
C760.3353 (3)1.0326 (5)0.3432 (2)0.069 (2)
H760.3370731.0405490.3739930.083*
C770.3116 (2)0.9670 (4)0.3203 (2)0.0577 (17)
H770.2962090.9303910.3355370.069*
C780.3097 (2)0.9527 (3)0.27511 (19)0.0430 (14)
C790.3755 (3)1.1388 (3)0.2512 (3)0.0634 (19)
H790.3770811.1155330.2218750.076*
C800.3400 (3)1.2070 (4)0.2404 (3)0.104 (3)
H80A0.3053711.1879580.2261470.156*
H80B0.3501401.2428130.2196840.156*
H80C0.3409261.2352630.2683260.156*
C810.4281 (3)1.1674 (5)0.2759 (4)0.104 (3)
H81A0.4524811.1242740.2782460.156*
H81B0.4287371.1848890.3063110.156*
H81C0.4372291.2115120.2593480.156*
C820.2807 (2)0.8824 (3)0.2503 (2)0.0476 (15)
H820.2857240.8805040.2195360.057*
C830.2999 (3)0.8052 (4)0.2741 (2)0.069 (2)
H83A0.3364950.8004840.2782080.104*
H83B0.2821850.7609330.2557610.104*
H83C0.2934470.8042660.3036490.104*
C840.2238 (3)0.8934 (4)0.2444 (3)0.087 (3)
H84A0.2045580.8519670.2245350.131*
H84B0.2129440.9451770.2309360.131*
H84C0.2173830.8900350.2739390.131*
C850.31338 (19)1.0046 (3)0.11373 (16)0.0344 (12)
C860.3225 (2)1.0827 (3)0.10365 (18)0.0431 (14)
C870.2832 (2)1.1213 (4)0.07222 (19)0.0507 (16)
H870.2876011.1745540.0645660.061*
C880.2385 (2)1.0837 (4)0.05217 (18)0.0530 (17)
H880.2124861.1109810.0303680.064*
C890.2305 (2)1.0071 (4)0.06290 (17)0.0452 (15)
H890.1988370.9824360.0487680.054*
C900.2686 (2)0.9648 (3)0.09464 (18)0.0395 (13)
C910.3739 (2)1.1213 (3)0.1244 (2)0.0515 (16)
H910.3873631.1015640.1561130.062*
C920.4108 (3)1.0967 (5)0.0987 (3)0.080 (2)
H92A0.4120301.0390270.0973640.120*
H92B0.4446821.1171990.1141700.120*
H92C0.3994411.1181190.0679490.120*
C930.3704 (3)1.2115 (4)0.1263 (3)0.100 (3)
H93A0.4031921.2329120.1440870.150*
H93B0.3440781.2262550.1404580.150*
H93C0.3617001.2329560.0955710.150*
C940.2613 (2)0.8797 (3)0.1059 (2)0.0483 (15)
H940.2846070.8689320.1367560.058*
C950.2773 (3)0.8266 (4)0.0730 (2)0.070 (2)
H95A0.3134100.8349620.0759730.105*
H95B0.2571190.8391670.0420580.105*
H95C0.2717540.7713520.0796280.105*
C960.2075 (3)0.8607 (5)0.1068 (4)0.099 (3)
H96A0.2066380.8075730.1190770.148*
H96B0.1844320.8630190.0759640.148*
H96C0.1967190.8991970.1257900.148*
C970.53916 (18)0.8668 (3)0.08904 (15)0.0273 (10)
C980.56536 (18)0.9240 (3)0.11901 (16)0.0312 (11)
C990.6169 (2)0.9309 (3)0.12496 (17)0.0405 (13)
H990.6359380.9683020.1459850.049*
C1000.6413 (2)0.8844 (4)0.1009 (2)0.0475 (15)
H1000.6768500.8898880.1055960.057*
C1010.6137 (2)0.8295 (3)0.06988 (19)0.0432 (14)
H1010.6304890.7985940.0529460.052*
C1020.5618 (2)0.8193 (3)0.06328 (17)0.0347 (12)
C1030.5390 (2)0.9770 (3)0.14521 (16)0.0349 (12)
H1030.5015290.9713890.1311900.042*
C1040.5508 (2)0.9520 (3)0.19445 (17)0.0412 (13)
H10A0.5454550.8950460.1960770.062*
H10B0.5282740.9801610.2086580.062*
H10C0.5862240.9647690.2103420.062*
C1050.5524 (2)1.0639 (3)0.1423 (2)0.0525 (16)
H10D0.5428051.0803270.1105450.079*
H10E0.5890711.0711920.1556620.079*
H10F0.5340121.0959200.1587970.079*
C1060.5312 (2)0.7622 (3)0.02790 (17)0.0384 (12)
H1060.4957310.7615920.0302710.046*
C1070.5525 (3)0.6772 (3)0.0370 (2)0.0556 (17)
H10G0.5534470.6613430.0676850.083*
H10H0.5869580.6755850.0338090.083*
H10I0.5305940.6409810.0151470.083*
C1080.5287 (3)0.7891 (4)0.01996 (18)0.0547 (16)
H10J0.5122850.8408660.0257880.082*
H10K0.5090990.7507690.0418770.082*
H10L0.5632300.7927680.0228660.082*
C1090.39660 (18)0.7787 (3)0.02724 (15)0.0305 (11)
C1100.39237 (19)0.8414 (3)0.00278 (16)0.0383 (13)
C1110.3847 (2)0.8228 (4)0.04771 (19)0.0532 (16)
H1110.3831230.8641700.0688030.064*
C1120.3793 (2)0.7456 (5)0.0630 (2)0.0622 (19)
H1120.3739260.7343710.0941050.075*
C1130.3816 (2)0.6855 (4)0.0327 (2)0.0558 (17)
H1130.3771920.6326890.0433850.067*
C1140.39047 (19)0.6998 (3)0.01376 (17)0.0405 (13)
C1150.3939 (2)0.9277 (3)0.01234 (18)0.0423 (13)
H1150.4025240.9285300.0460650.051*
C1160.3414 (2)0.9652 (4)0.0068 (2)0.0563 (17)
H11D0.3168070.9378350.0052690.084*
H11E0.3309190.9608720.0398550.084*
H11F0.3430061.0210050.0018240.084*
C1170.4347 (2)0.9754 (4)0.0015 (2)0.0572 (17)
H11G0.4678060.9496690.0104670.086*
H11H0.4362971.0289360.0108580.086*
H11I0.4259560.9779860.0344950.086*
C1180.3899 (2)0.6335 (3)0.04587 (19)0.0431 (14)
H1180.3996770.6562530.0770580.052*
C1190.3364 (2)0.5998 (4)0.0368 (2)0.0635 (19)
H11J0.3133510.6412100.0410300.095*
H11K0.3368280.5563140.0577670.095*
H11L0.3247150.5802020.0056340.095*
C1200.4282 (3)0.5686 (4)0.0451 (3)0.072 (2)
H11M0.4622600.5915310.0516310.107*
H11N0.4190280.5438260.0151880.107*
H11O0.4277950.5288150.0680110.107*
C1210.8302 (5)0.1265 (13)0.5047 (7)0.336 (4)*
H21D0.8646390.1451680.5070040.505*
H21E0.8276050.1142370.5348820.505*
H21F0.8231140.0788730.4858720.505*
C1220.7917 (7)0.1908 (10)0.4831 (6)0.336 (4)*
H22D0.8003830.2388560.5019530.404*
H22E0.7959080.2036170.4531160.404*
C1230.7379 (6)0.1726 (12)0.4770 (5)0.336 (4)*
H23D0.7313940.1188310.4640800.404*
H23E0.7174130.2095070.4540310.404*
C1240.7180 (6)0.1762 (8)0.5181 (7)0.336 (4)*
H24D0.7368540.2173340.5390260.404*
H24E0.6817270.1914840.5082390.404*
C1250.7234 (7)0.0979 (12)0.5430 (7)0.336 (4)*
H25D0.7545920.0989380.5689950.404*
H25E0.7270280.0548800.5225320.404*
C1260.6776 (8)0.0814 (11)0.5601 (7)0.336 (4)*
H26D0.6822710.0306450.5759860.505*
H26E0.6743450.1234270.5808300.505*
H26F0.6468010.0794030.5344030.505*
C1270.3924 (6)0.1787 (12)0.4326 (8)0.336 (4)*
H27D0.3641760.2035340.4408770.505*
H27E0.3853350.1790840.3996640.505*
H27F0.3964440.1241530.4435590.505*
C1280.4405 (6)0.2238 (11)0.4537 (7)0.336 (4)*
H28D0.4468750.2243100.4868910.404*
H28E0.4357770.2791810.4430440.404*
C1290.4867 (6)0.1903 (10)0.4430 (6)0.336 (4)*
H29D0.4880440.1326500.4485040.404*
H29E0.4831840.1986810.4105260.404*
C1300.5358 (6)0.2265 (11)0.4705 (5)0.336 (4)*
H30D0.5317820.2426600.5000180.404*
H30E0.5625110.1854330.4763410.404*
C1310.5537 (7)0.2962 (11)0.4497 (7)0.336 (4)*
H31D0.5320230.3420150.4515370.404*
H31E0.5488610.2849770.4173190.404*
C1320.6080 (7)0.3185 (12)0.4710 (7)0.336 (4)*
H32D0.6164790.3645540.4553470.505*
H32E0.6131830.3314050.5028990.505*
H32F0.6300560.2742460.4686080.505*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
La10.01918 (14)0.01895 (13)0.02525 (14)0.00173 (10)0.00391 (11)0.00182 (11)
La20.01895 (14)0.01959 (13)0.02239 (14)0.00206 (10)0.00293 (10)0.00017 (10)
P10.0204 (6)0.0191 (5)0.0264 (6)0.0025 (5)0.0043 (5)0.0006 (5)
P20.0200 (6)0.0224 (6)0.0207 (6)0.0028 (5)0.0046 (5)0.0017 (5)
P30.0246 (6)0.0217 (6)0.0289 (6)0.0036 (5)0.0078 (5)0.0004 (5)
P40.0230 (6)0.0216 (6)0.0357 (7)0.0038 (5)0.0066 (5)0.0026 (5)
P50.0234 (6)0.0264 (6)0.0201 (6)0.0021 (5)0.0004 (5)0.0007 (5)
O10.036 (2)0.0279 (17)0.0252 (19)0.0091 (15)0.0036 (16)0.0015 (15)
O20.031 (2)0.039 (2)0.050 (2)0.0080 (16)0.0067 (17)0.0141 (17)
O30.040 (2)0.051 (2)0.0315 (19)0.0279 (18)0.0110 (16)0.0042 (17)
O40.0236 (16)0.0181 (15)0.0302 (17)0.0033 (13)0.0077 (14)0.0003 (13)
O50.0200 (16)0.0234 (16)0.0348 (18)0.0023 (13)0.0058 (14)0.0042 (14)
O60.0246 (17)0.0286 (17)0.0268 (17)0.0038 (14)0.0037 (14)0.0018 (14)
O70.0248 (17)0.0243 (16)0.0323 (18)0.0047 (14)0.0047 (14)0.0042 (14)
O80.0272 (17)0.0249 (16)0.0239 (16)0.0019 (14)0.0045 (14)0.0013 (13)
O90.0189 (16)0.0267 (16)0.0221 (16)0.0006 (13)0.0038 (13)0.0001 (13)
O100.0199 (16)0.0255 (16)0.0222 (16)0.0054 (13)0.0011 (13)0.0015 (13)
O110.0286 (17)0.0238 (16)0.0212 (16)0.0022 (14)0.0062 (13)0.0011 (13)
O120.0269 (18)0.0219 (16)0.0347 (18)0.0001 (13)0.0082 (15)0.0025 (14)
O130.0291 (18)0.0240 (16)0.0317 (18)0.0003 (14)0.0075 (15)0.0016 (14)
O140.0239 (17)0.0274 (17)0.0299 (18)0.0047 (14)0.0094 (14)0.0025 (14)
O150.0349 (19)0.0281 (17)0.0294 (18)0.0061 (15)0.0097 (15)0.0011 (14)
O160.0197 (17)0.0248 (16)0.046 (2)0.0016 (13)0.0057 (15)0.0039 (15)
O170.0249 (17)0.0224 (16)0.0343 (18)0.0008 (13)0.0070 (14)0.0002 (14)
O180.0297 (19)0.0317 (18)0.042 (2)0.0134 (15)0.0124 (16)0.0089 (16)
O190.0290 (19)0.0340 (18)0.0344 (19)0.0125 (15)0.0046 (15)0.0042 (15)
O200.0274 (18)0.0264 (16)0.0242 (17)0.0037 (14)0.0001 (14)0.0006 (14)
O210.0289 (18)0.0290 (17)0.0243 (17)0.0032 (14)0.0030 (14)0.0013 (14)
O220.0253 (17)0.0303 (17)0.0237 (17)0.0036 (14)0.0031 (14)0.0058 (14)
O230.0268 (17)0.0328 (18)0.0190 (16)0.0014 (14)0.0005 (13)0.0000 (14)
C10.026 (3)0.041 (3)0.031 (3)0.008 (2)0.006 (2)0.005 (2)
C20.033 (3)0.047 (3)0.047 (3)0.008 (3)0.010 (3)0.018 (3)
C30.054 (4)0.069 (4)0.051 (4)0.000 (3)0.008 (3)0.029 (4)
C40.054 (4)0.101 (6)0.033 (3)0.005 (4)0.008 (3)0.023 (4)
C50.039 (3)0.072 (4)0.030 (3)0.003 (3)0.002 (2)0.003 (3)
C60.021 (2)0.047 (3)0.026 (3)0.008 (2)0.000 (2)0.000 (2)
C70.044 (3)0.034 (3)0.061 (4)0.002 (3)0.013 (3)0.014 (3)
C80.047 (4)0.042 (3)0.087 (5)0.005 (3)0.020 (4)0.010 (3)
C90.032 (3)0.051 (4)0.087 (5)0.007 (3)0.013 (3)0.018 (3)
C100.039 (3)0.036 (3)0.024 (3)0.008 (2)0.005 (2)0.002 (2)
C110.032 (3)0.049 (3)0.042 (3)0.002 (3)0.008 (2)0.001 (3)
C120.066 (4)0.050 (4)0.051 (4)0.010 (3)0.007 (3)0.019 (3)
C130.022 (2)0.024 (2)0.031 (3)0.0010 (19)0.006 (2)0.009 (2)
C140.030 (3)0.032 (3)0.042 (3)0.000 (2)0.011 (2)0.010 (2)
C150.030 (3)0.046 (3)0.050 (3)0.005 (3)0.005 (3)0.018 (3)
C160.034 (3)0.046 (3)0.038 (3)0.000 (3)0.001 (2)0.014 (3)
C170.038 (3)0.036 (3)0.035 (3)0.004 (2)0.012 (2)0.009 (2)
C180.028 (3)0.024 (2)0.031 (3)0.000 (2)0.010 (2)0.010 (2)
C190.048 (3)0.027 (3)0.054 (4)0.010 (2)0.019 (3)0.010 (2)
C200.066 (4)0.028 (3)0.077 (5)0.000 (3)0.028 (4)0.002 (3)
C210.054 (4)0.060 (4)0.082 (5)0.020 (3)0.027 (4)0.010 (4)
C220.028 (3)0.044 (3)0.035 (3)0.005 (2)0.011 (2)0.006 (2)
C230.050 (4)0.041 (3)0.068 (4)0.013 (3)0.026 (3)0.011 (3)
C240.038 (3)0.067 (4)0.053 (4)0.008 (3)0.022 (3)0.007 (3)
C250.020 (2)0.024 (2)0.023 (2)0.0052 (19)0.0016 (19)0.0018 (19)
C260.027 (3)0.027 (2)0.028 (3)0.006 (2)0.001 (2)0.003 (2)
C270.039 (3)0.026 (3)0.038 (3)0.008 (2)0.005 (2)0.003 (2)
C280.039 (3)0.032 (3)0.037 (3)0.010 (2)0.013 (2)0.005 (2)
C290.034 (3)0.039 (3)0.033 (3)0.007 (2)0.012 (2)0.000 (2)
C300.026 (3)0.033 (3)0.026 (2)0.007 (2)0.006 (2)0.001 (2)
C310.041 (3)0.022 (2)0.039 (3)0.007 (2)0.015 (2)0.003 (2)
C320.062 (4)0.038 (3)0.038 (3)0.006 (3)0.016 (3)0.006 (3)
C330.041 (3)0.036 (3)0.065 (4)0.002 (3)0.019 (3)0.003 (3)
C340.031 (3)0.033 (3)0.036 (3)0.005 (2)0.015 (2)0.006 (2)
C350.046 (4)0.054 (4)0.086 (5)0.013 (3)0.045 (4)0.020 (3)
C360.075 (4)0.028 (3)0.043 (3)0.000 (3)0.017 (3)0.001 (2)
C370.036 (3)0.022 (2)0.020 (2)0.005 (2)0.009 (2)0.0007 (18)
C380.032 (3)0.026 (2)0.035 (3)0.002 (2)0.013 (2)0.001 (2)
C390.044 (3)0.035 (3)0.051 (3)0.001 (3)0.017 (3)0.010 (3)
C400.053 (4)0.043 (3)0.056 (4)0.001 (3)0.021 (3)0.023 (3)
C410.042 (3)0.042 (3)0.032 (3)0.008 (3)0.009 (2)0.013 (2)
C420.034 (3)0.028 (2)0.024 (2)0.000 (2)0.007 (2)0.002 (2)
C430.027 (3)0.033 (3)0.041 (3)0.001 (2)0.013 (2)0.003 (2)
C440.042 (3)0.052 (3)0.051 (4)0.009 (3)0.023 (3)0.008 (3)
C450.032 (3)0.045 (3)0.051 (3)0.002 (2)0.010 (3)0.006 (3)
C460.030 (3)0.034 (3)0.029 (3)0.000 (2)0.002 (2)0.002 (2)
C470.031 (3)0.047 (3)0.041 (3)0.005 (2)0.001 (2)0.005 (3)
C480.044 (4)0.057 (4)0.047 (4)0.002 (3)0.005 (3)0.007 (3)
C490.024 (2)0.028 (2)0.037 (3)0.011 (2)0.014 (2)0.006 (2)
C500.028 (3)0.024 (2)0.049 (3)0.004 (2)0.013 (2)0.002 (2)
C510.039 (3)0.028 (3)0.058 (4)0.004 (2)0.016 (3)0.003 (3)
C520.052 (4)0.035 (3)0.048 (3)0.010 (3)0.015 (3)0.012 (3)
C530.042 (3)0.036 (3)0.036 (3)0.010 (2)0.006 (2)0.006 (2)
C540.027 (3)0.027 (2)0.037 (3)0.006 (2)0.009 (2)0.000 (2)
C550.031 (3)0.025 (3)0.051 (3)0.002 (2)0.007 (2)0.004 (2)
C560.048 (4)0.044 (3)0.048 (3)0.000 (3)0.013 (3)0.003 (3)
C570.035 (3)0.048 (3)0.065 (4)0.011 (3)0.011 (3)0.014 (3)
C580.032 (3)0.032 (3)0.040 (3)0.002 (2)0.002 (2)0.004 (2)
C590.065 (4)0.032 (3)0.047 (3)0.000 (3)0.013 (3)0.001 (3)
C600.037 (4)0.049 (4)0.092 (5)0.002 (3)0.003 (3)0.002 (4)
C610.051 (3)0.025 (3)0.027 (3)0.007 (2)0.007 (2)0.001 (2)
C620.059 (4)0.036 (3)0.030 (3)0.011 (3)0.021 (3)0.001 (2)
C630.083 (5)0.054 (4)0.046 (4)0.017 (4)0.030 (4)0.005 (3)
C640.114 (7)0.046 (4)0.031 (3)0.002 (4)0.012 (4)0.013 (3)
C650.075 (5)0.054 (4)0.038 (3)0.003 (4)0.003 (3)0.005 (3)
C660.064 (4)0.038 (3)0.031 (3)0.000 (3)0.004 (3)0.001 (2)
C670.056 (4)0.041 (3)0.049 (4)0.008 (3)0.032 (3)0.004 (3)
C680.052 (4)0.045 (3)0.069 (4)0.008 (3)0.027 (3)0.006 (3)
C690.073 (5)0.056 (4)0.068 (4)0.009 (3)0.049 (4)0.002 (3)
C700.045 (4)0.054 (4)0.046 (3)0.007 (3)0.003 (3)0.003 (3)
C710.107 (7)0.109 (6)0.045 (4)0.048 (5)0.003 (4)0.003 (4)
C720.055 (5)0.083 (5)0.091 (6)0.008 (4)0.012 (4)0.004 (5)
C730.034 (3)0.035 (3)0.047 (3)0.017 (2)0.021 (3)0.009 (2)
C740.048 (4)0.041 (3)0.059 (4)0.013 (3)0.022 (3)0.011 (3)
C750.062 (5)0.065 (4)0.075 (5)0.016 (4)0.025 (4)0.016 (4)
C760.065 (5)0.093 (6)0.054 (4)0.026 (4)0.024 (4)0.005 (4)
C770.052 (4)0.075 (5)0.055 (4)0.013 (4)0.029 (3)0.012 (4)
C780.031 (3)0.050 (3)0.050 (3)0.012 (3)0.015 (3)0.008 (3)
C790.085 (5)0.027 (3)0.090 (5)0.002 (3)0.043 (4)0.011 (3)
C800.070 (5)0.060 (5)0.154 (8)0.007 (4)0.011 (5)0.032 (5)
C810.054 (5)0.089 (6)0.164 (8)0.011 (4)0.023 (5)0.035 (6)
C820.027 (3)0.054 (4)0.064 (4)0.003 (3)0.017 (3)0.017 (3)
C830.072 (5)0.052 (4)0.086 (5)0.012 (4)0.028 (4)0.019 (4)
C840.042 (4)0.071 (5)0.149 (7)0.001 (4)0.028 (4)0.031 (5)
C850.032 (3)0.041 (3)0.029 (3)0.016 (2)0.005 (2)0.004 (2)
C860.053 (4)0.041 (3)0.037 (3)0.021 (3)0.015 (3)0.007 (3)
C870.060 (4)0.053 (4)0.038 (3)0.028 (3)0.012 (3)0.012 (3)
C880.054 (4)0.076 (5)0.027 (3)0.040 (4)0.009 (3)0.004 (3)
C890.034 (3)0.075 (4)0.025 (3)0.012 (3)0.006 (2)0.014 (3)
C900.033 (3)0.048 (3)0.037 (3)0.010 (3)0.008 (2)0.009 (3)
C910.046 (4)0.041 (3)0.061 (4)0.000 (3)0.006 (3)0.014 (3)
C920.053 (4)0.107 (6)0.082 (5)0.014 (4)0.024 (4)0.011 (5)
C930.097 (7)0.043 (4)0.145 (8)0.002 (4)0.010 (6)0.008 (5)
C940.029 (3)0.053 (4)0.057 (4)0.000 (3)0.004 (3)0.018 (3)
C950.087 (5)0.060 (4)0.051 (4)0.014 (4)0.002 (4)0.019 (3)
C960.059 (5)0.079 (5)0.165 (8)0.008 (4)0.044 (5)0.001 (5)
C970.026 (3)0.030 (2)0.024 (2)0.003 (2)0.005 (2)0.010 (2)
C980.030 (3)0.034 (3)0.027 (3)0.000 (2)0.003 (2)0.009 (2)
C990.031 (3)0.052 (3)0.033 (3)0.007 (3)0.000 (2)0.007 (3)
C1000.029 (3)0.061 (4)0.049 (4)0.004 (3)0.006 (3)0.020 (3)
C1010.039 (3)0.051 (3)0.042 (3)0.004 (3)0.015 (3)0.008 (3)
C1020.037 (3)0.036 (3)0.031 (3)0.004 (2)0.011 (2)0.010 (2)
C1030.032 (3)0.034 (3)0.034 (3)0.006 (2)0.002 (2)0.000 (2)
C1040.033 (3)0.052 (3)0.034 (3)0.008 (3)0.003 (2)0.004 (3)
C1050.061 (4)0.039 (3)0.054 (4)0.010 (3)0.011 (3)0.000 (3)
C1060.045 (3)0.038 (3)0.033 (3)0.004 (3)0.012 (2)0.002 (2)
C1070.079 (5)0.040 (3)0.054 (4)0.006 (3)0.027 (4)0.005 (3)
C1080.071 (4)0.053 (4)0.036 (3)0.002 (3)0.010 (3)0.003 (3)
C1090.024 (3)0.045 (3)0.019 (2)0.004 (2)0.0006 (19)0.002 (2)
C1100.027 (3)0.058 (3)0.024 (3)0.005 (3)0.001 (2)0.006 (2)
C1110.042 (4)0.083 (5)0.031 (3)0.008 (3)0.004 (3)0.011 (3)
C1120.059 (4)0.100 (6)0.024 (3)0.012 (4)0.006 (3)0.005 (3)
C1130.048 (4)0.070 (4)0.045 (4)0.001 (3)0.007 (3)0.022 (3)
C1140.028 (3)0.054 (3)0.031 (3)0.005 (3)0.003 (2)0.010 (3)
C1150.037 (3)0.050 (3)0.035 (3)0.008 (3)0.003 (2)0.014 (3)
C1160.042 (4)0.058 (4)0.059 (4)0.017 (3)0.000 (3)0.018 (3)
C1170.047 (4)0.062 (4)0.059 (4)0.000 (3)0.009 (3)0.022 (3)
C1180.044 (3)0.039 (3)0.038 (3)0.002 (3)0.001 (3)0.007 (2)
C1190.054 (4)0.071 (4)0.056 (4)0.019 (4)0.000 (3)0.009 (3)
C1200.070 (5)0.047 (4)0.091 (5)0.018 (4)0.013 (4)0.000 (4)
Geometric parameters (Å, º) top
La1—O12.321 (3)C59—H59A0.9800
La1—O122.424 (3)C59—H59B0.9800
La1—O82.426 (3)C59—H59C0.9800
La1—O42.548 (3)C60—H60A0.9800
La1—O32.580 (3)C60—H60B0.9800
La1—O22.591 (3)C60—H60C0.9800
La1—O52.596 (3)C61—C621.387 (8)
La1—La24.3783 (4)C61—C661.407 (8)
La2—O12.348 (3)C62—C631.402 (7)
La2—O202.399 (3)C62—C671.523 (8)
La2—O132.404 (3)C63—C641.398 (10)
La2—O92.430 (3)C63—H630.9500
La2—O162.481 (3)C64—C651.392 (10)
La2—O172.575 (3)C64—H640.9500
La2—H12.60 (7)C65—C661.363 (8)
P1—O41.492 (3)C65—H650.9500
P1—O51.494 (3)C66—C701.523 (9)
P1—O61.589 (3)C67—C681.523 (8)
P1—O71.602 (3)C67—C691.543 (8)
P2—O81.491 (3)C67—H671.0000
P2—O91.494 (3)C68—H68A0.9800
P2—O101.581 (3)C68—H68B0.9800
P2—O111.592 (3)C68—H68C0.9800
P3—O121.491 (3)C69—H69A0.9800
P3—O131.493 (3)C69—H69B0.9800
P3—O151.574 (3)C69—H69C0.9800
P3—O141.586 (3)C70—C711.515 (8)
P4—O171.499 (3)C70—C721.530 (9)
P4—O161.501 (3)C70—H701.0000
P4—O191.575 (3)C71—H71A0.9800
P4—O181.591 (3)C71—H71B0.9800
P5—O211.483 (3)C71—H71C0.9800
P5—O201.498 (3)C72—H72A0.9800
P5—O221.586 (3)C72—H72B0.9800
P5—O231.592 (3)C72—H72C0.9800
O1—H10.84 (2)C73—C741.380 (8)
O2—H2A0.8503C73—C781.388 (7)
O2—H2B0.8499C74—C751.381 (9)
O3—H3A0.8498C74—C791.500 (9)
O3—H3B0.8501C75—C761.377 (10)
O6—C11.422 (6)C75—H750.9500
O7—C131.406 (5)C76—C771.375 (10)
O10—C251.413 (5)C76—H760.9500
O11—C371.421 (5)C77—C781.403 (8)
O14—C491.404 (5)C77—H770.9500
O15—C611.413 (6)C78—C821.514 (8)
O18—C731.417 (6)C79—C801.489 (9)
O19—C851.404 (5)C79—C811.506 (10)
O22—C971.413 (6)C79—H791.0000
O23—C1091.409 (5)C80—H80A0.9800
C1—C21.388 (7)C80—H80B0.9800
C1—C61.390 (7)C80—H80C0.9800
C2—C31.393 (8)C81—H81A0.9800
C2—C71.514 (8)C81—H81B0.9800
C3—C41.369 (9)C81—H81C0.9800
C3—H30.9500C82—C831.519 (8)
C4—C51.367 (9)C82—C841.533 (8)
C4—H40.9500C82—H821.0000
C5—C61.396 (7)C83—H83A0.9800
C5—H50.9500C83—H83B0.9800
C6—C101.502 (7)C83—H83C0.9800
C7—C91.535 (8)C84—H84A0.9800
C7—C81.539 (8)C84—H84B0.9800
C7—H71.0000C84—H84C0.9800
C8—H8A0.9800C85—C901.377 (7)
C8—H8B0.9800C85—C861.400 (7)
C8—H8C0.9800C86—C871.388 (7)
C9—H9A0.9800C86—C911.521 (8)
C9—H9B0.9800C87—C881.364 (9)
C9—H9C0.9800C87—H870.9500
C10—C111.524 (7)C88—C891.373 (9)
C10—C121.538 (7)C88—H880.9500
C10—H101.0000C89—C901.408 (7)
C11—H11A0.9800C89—H890.9500
C11—H11B0.9800C90—C941.511 (8)
C11—H11C0.9800C91—C921.517 (9)
C12—H12A0.9800C91—C931.533 (8)
C12—H12B0.9800C91—H911.0000
C12—H12C0.9800C92—H92A0.9800
C13—C181.383 (7)C92—H92B0.9800
C13—C141.397 (7)C92—H92C0.9800
C14—C151.393 (7)C93—H93A0.9800
C14—C191.525 (7)C93—H93B0.9800
C15—C161.384 (8)C93—H93C0.9800
C15—H150.9500C94—C951.515 (8)
C16—C171.376 (7)C94—C961.523 (9)
C16—H160.9500C94—H941.0000
C17—C181.396 (7)C95—H95A0.9800
C17—H170.9500C95—H95B0.9800
C18—C221.516 (7)C95—H95C0.9800
C19—C211.534 (8)C96—H96A0.9800
C19—C201.535 (8)C96—H96B0.9800
C19—H191.0000C96—H96C0.9800
C20—H20A0.9800C97—C981.390 (7)
C20—H20B0.9800C97—C1021.397 (7)
C20—H20C0.9800C98—C991.379 (7)
C21—H21A0.9800C98—C1031.525 (7)
C21—H21B0.9800C99—C1001.382 (8)
C21—H21C0.9800C99—H990.9500
C22—C231.526 (7)C100—C1011.394 (8)
C22—C241.541 (7)C100—H1000.9500
C22—H221.0000C101—C1021.393 (7)
C23—H23A0.9800C101—H1010.9500
C23—H23B0.9800C102—C1061.518 (7)
C23—H23C0.9800C103—C1041.522 (7)
C24—H24A0.9800C103—C1051.527 (7)
C24—H24B0.9800C103—H1031.0000
C24—H24C0.9800C104—H10A0.9800
C25—C301.394 (6)C104—H10B0.9800
C25—C261.398 (6)C104—H10C0.9800
C26—C271.397 (7)C105—H10D0.9800
C26—C311.519 (7)C105—H10E0.9800
C27—C281.370 (7)C105—H10F0.9800
C27—H270.9500C106—C1081.530 (7)
C28—C291.384 (7)C106—C1071.550 (7)
C28—H280.9500C106—H1061.0000
C29—C301.389 (7)C107—H10G0.9800
C29—H290.9500C107—H10H0.9800
C30—C341.532 (7)C107—H10I0.9800
C31—C331.518 (7)C108—H10J0.9800
C31—C321.539 (7)C108—H10K0.9800
C31—H311.0000C108—H10L0.9800
C32—H32A0.9800C109—C1101.393 (7)
C32—H32B0.9800C109—C1141.397 (7)
C32—H32C0.9800C110—C1111.380 (7)
C33—H33A0.9800C110—C1151.531 (8)
C33—H33B0.9800C111—C1121.383 (9)
C33—H33C0.9800C111—H1110.9500
C34—C361.521 (7)C112—C1131.373 (9)
C34—C351.534 (7)C112—H1120.9500
C34—H341.0000C113—C1141.405 (8)
C35—H35A0.9800C113—H1130.9500
C35—H35B0.9800C114—C1181.501 (8)
C35—H35C0.9800C115—C1161.531 (7)
C36—H36A0.9800C115—C1171.539 (8)
C36—H36B0.9800C115—H1151.0000
C36—H36C0.9800C116—H11D0.9800
C37—C381.391 (7)C116—H11E0.9800
C37—C421.397 (7)C116—H11F0.9800
C38—C391.392 (7)C117—H11G0.9800
C38—C431.519 (7)C117—H11H0.9800
C39—C401.382 (8)C117—H11I0.9800
C39—H390.9500C118—C1191.526 (8)
C40—C411.377 (8)C118—C1201.527 (8)
C40—H400.9500C118—H1181.0000
C41—C421.387 (7)C119—H11J0.9800
C41—H410.9500C119—H11K0.9800
C42—C461.524 (7)C119—H11L0.9800
C43—C451.526 (7)C120—H11M0.9800
C43—C441.539 (7)C120—H11N0.9800
C43—H431.0000C120—H11O0.9800
C44—H44A0.9800C121—C1221.532 (7)
C44—H44B0.9800C121—H21D0.9800
C44—H44C0.9800C121—H21E0.9800
C45—H45A0.9800C121—H21F0.9800
C45—H45B0.9800C122—C1231.468 (7)
C45—H45C0.9800C122—H22D0.9900
C46—C481.523 (7)C122—H22E0.9900
C46—C471.523 (7)C123—C1241.524 (7)
C46—H461.0000C123—H23D0.9900
C47—H47A0.9800C123—H23E0.9900
C47—H47B0.9800C124—C1251.520 (7)
C47—H47C0.9800C124—H24D0.9900
C48—H48A0.9800C124—H24E0.9900
C48—H48B0.9800C125—C1261.525 (7)
C48—H48C0.9800C125—H25D0.9900
C49—C541.397 (7)C125—H25E0.9900
C49—C501.399 (7)C126—H26D0.9800
C50—C511.384 (7)C126—H26E0.9800
C50—C551.517 (7)C126—H26F0.9800
C51—C521.376 (8)C127—C1281.503 (7)
C51—H510.9500C127—H27D0.9800
C52—C531.376 (7)C127—H27E0.9800
C52—H520.9500C127—H27F0.9800
C53—C541.394 (7)C128—C1291.513 (7)
C53—H530.9500C128—H28D0.9900
C54—C581.524 (7)C128—H28E0.9900
C55—C561.521 (7)C129—C1301.501 (7)
C55—C571.521 (7)C129—H29D0.9900
C55—H551.0000C129—H29E0.9900
C56—H56A0.9800C130—C1311.494 (7)
C56—H56B0.9800C130—H30D0.9900
C56—H56C0.9800C130—H30E0.9900
C57—H57A0.9800C131—C1321.497 (7)
C57—H57B0.9800C131—H31D0.9900
C57—H57C0.9800C131—H31E0.9900
C58—C591.521 (8)C132—H32D0.9800
C58—C601.530 (8)C132—H32E0.9800
C58—H581.0000C132—H32F0.9800
O1—La1—O1284.27 (11)C55—C57—H57C109.5
O1—La1—O880.76 (11)H57A—C57—H57C109.5
O12—La1—O884.04 (10)H57B—C57—H57C109.5
O1—La1—O4126.73 (11)C59—C58—C54109.6 (4)
O12—La1—O4148.78 (10)C59—C58—C60112.4 (5)
O8—La1—O496.37 (10)C54—C58—C60111.1 (4)
O1—La1—O370.70 (11)C59—C58—H58107.8
O12—La1—O3132.43 (11)C54—C58—H58107.8
O8—La1—O3128.28 (11)C60—C58—H58107.8
O4—La1—O370.37 (10)C58—C59—H59A109.5
O1—La1—O286.81 (12)C58—C59—H59B109.5
O12—La1—O273.06 (11)H59A—C59—H59B109.5
O8—La1—O2154.92 (11)C58—C59—H59C109.5
O4—La1—O2108.48 (10)H59A—C59—H59C109.5
O3—La1—O265.97 (12)H59B—C59—H59C109.5
O1—La1—O5163.79 (11)C58—C60—H60A109.5
O12—La1—O594.57 (10)C58—C60—H60B109.5
O8—La1—O5115.26 (10)H60A—C60—H60B109.5
O4—La1—O556.95 (9)C58—C60—H60C109.5
O3—La1—O598.98 (10)H60A—C60—H60C109.5
O2—La1—O577.43 (10)H60B—C60—H60C109.5
O1—La1—La220.44 (8)C62—C61—C66125.0 (5)
O12—La1—La269.51 (7)C62—C61—O15117.6 (5)
O8—La1—La266.11 (7)C66—C61—O15117.3 (5)
O4—La1—La2138.86 (6)C61—C62—C63116.2 (6)
O3—La1—La291.14 (7)C61—C62—C67123.8 (5)
O2—La1—La295.69 (8)C63—C62—C67120.0 (5)
O5—La1—La2164.00 (7)C64—C63—C62119.6 (6)
O1—La2—O2074.45 (11)C64—C63—H63120.2
O1—La2—O1379.55 (11)C62—C63—H63120.2
O20—La2—O13130.20 (10)C65—C64—C63121.8 (6)
O1—La2—O982.80 (11)C65—C64—H64119.1
O20—La2—O9128.17 (10)C63—C64—H64119.1
O13—La2—O988.62 (10)C66—C65—C64120.3 (6)
O1—La2—O16130.51 (11)C66—C65—H65119.9
O20—La2—O1682.57 (11)C64—C65—H65119.9
O13—La2—O1683.20 (11)C65—C66—C61117.0 (6)
O9—La2—O16142.82 (11)C65—C66—C70120.0 (6)
O1—La2—O17151.76 (11)C61—C66—C70122.9 (5)
O20—La2—O1781.08 (10)C68—C67—C62112.7 (5)
O13—La2—O17127.94 (10)C68—C67—C69110.2 (5)
O9—La2—O17102.07 (10)C62—C67—C69111.0 (5)
O16—La2—O1757.83 (10)C68—C67—H67107.6
O1—La2—La120.19 (8)C62—C67—H67107.6
O20—La2—La194.64 (7)C69—C67—H67107.6
O13—La2—La165.42 (7)C67—C68—H68A109.5
O9—La2—La169.25 (7)C67—C68—H68B109.5
O16—La2—La1136.17 (7)H68A—C68—H68B109.5
O17—La2—La1165.01 (7)C67—C68—H68C109.5
O1—La2—H118.7 (8)H68A—C68—H68C109.5
O20—La2—H156.0 (9)H68B—C68—H68C109.5
O13—La2—H191.6 (14)C67—C69—H69A109.5
O9—La2—H197.3 (12)C67—C69—H69B109.5
O16—La2—H1119.0 (14)H69A—C69—H69B109.5
O17—La2—H1135.8 (10)C67—C69—H69C109.5
La1—La2—H138.8 (8)H69A—C69—H69C109.5
O4—P1—O5110.43 (17)H69B—C69—H69C109.5
O4—P1—O6111.77 (17)C71—C70—C66110.9 (6)
O5—P1—O6113.26 (18)C71—C70—C72112.5 (6)
O4—P1—O7111.50 (18)C66—C70—C72113.6 (5)
O5—P1—O7112.96 (18)C71—C70—H70106.5
O6—P1—O796.29 (16)C66—C70—H70106.5
O8—P2—O9116.55 (18)C72—C70—H70106.5
O8—P2—O10110.89 (18)C70—C71—H71A109.5
O9—P2—O10109.84 (17)C70—C71—H71B109.5
O8—P2—O11104.57 (17)H71A—C71—H71B109.5
O9—P2—O11112.64 (17)C70—C71—H71C109.5
O10—P2—O11101.19 (16)H71A—C71—H71C109.5
O12—P3—O13116.17 (19)H71B—C71—H71C109.5
O12—P3—O15112.93 (19)C70—C72—H72A109.5
O13—P3—O15104.81 (18)C70—C72—H72B109.5
O12—P3—O14109.28 (17)H72A—C72—H72B109.5
O13—P3—O14111.48 (18)C70—C72—H72C109.5
O15—P3—O14101.10 (17)H72A—C72—H72C109.5
O17—P4—O16109.21 (18)H72B—C72—H72C109.5
O17—P4—O19110.01 (19)C74—C73—C78123.9 (5)
O16—P4—O19110.08 (19)C74—C73—O18117.6 (5)
O17—P4—O18114.58 (19)C78—C73—O18118.4 (5)
O16—P4—O18112.43 (19)C73—C74—C75116.8 (6)
O19—P4—O18100.20 (18)C73—C74—C79121.9 (6)
O21—P5—O20116.12 (18)C75—C74—C79121.1 (6)
O21—P5—O22110.54 (18)C76—C75—C74122.4 (7)
O20—P5—O22110.45 (18)C76—C75—H75118.8
O21—P5—O23113.15 (18)C74—C75—H75118.8
O20—P5—O23104.80 (18)C77—C76—C75118.8 (7)
O22—P5—O23100.57 (17)C77—C76—H76120.6
La1—O1—La2139.37 (15)C75—C76—H76120.6
La1—O1—H1122 (5)C76—C77—C78121.8 (6)
La2—O1—H198 (5)C76—C77—H77119.1
La1—O2—H2A120.1C78—C77—H77119.1
La1—O2—H2B119.9C73—C78—C77116.2 (6)
H2A—O2—H2B120.0C73—C78—C82123.4 (5)
La1—O3—H3A119.9C77—C78—C82120.2 (6)
La1—O3—H3B120.1C80—C79—C74110.8 (6)
H3A—O3—H3B120.0C80—C79—C81109.6 (6)
P1—O4—La197.26 (15)C74—C79—C81113.7 (7)
P1—O5—La195.23 (14)C80—C79—H79107.5
C1—O6—P1122.0 (3)C74—C79—H79107.5
C13—O7—P1119.5 (3)C81—C79—H79107.5
P2—O8—La1146.34 (18)C79—C80—H80A109.5
P2—O9—La2139.91 (17)C79—C80—H80B109.5
C25—O10—P2128.4 (3)H80A—C80—H80B109.5
C37—O11—P2123.9 (3)C79—C80—H80C109.5
P3—O12—La1140.41 (18)H80A—C80—H80C109.5
P3—O13—La2148.3 (2)H80B—C80—H80C109.5
C49—O14—P3125.1 (3)C79—C81—H81A109.5
C61—O15—P3124.8 (3)C79—C81—H81B109.5
P4—O16—La297.34 (15)H81A—C81—H81B109.5
P4—O17—La293.60 (14)C79—C81—H81C109.5
C73—O18—P4121.4 (3)H81A—C81—H81C109.5
C85—O19—P4131.7 (3)H81B—C81—H81C109.5
P5—O20—La2146.00 (18)C78—C82—C83111.9 (5)
C97—O22—P5124.6 (3)C78—C82—C84109.5 (5)
C109—O23—P5122.5 (3)C83—C82—C84111.3 (5)
C2—C1—C6124.9 (5)C78—C82—H82108.0
C2—C1—O6117.9 (5)C83—C82—H82108.0
C6—C1—O6117.1 (4)C84—C82—H82108.0
C1—C2—C3116.1 (6)C82—C83—H83A109.5
C1—C2—C7123.1 (5)C82—C83—H83B109.5
C3—C2—C7120.8 (5)H83A—C83—H83B109.5
C4—C3—C2121.0 (6)C82—C83—H83C109.5
C4—C3—H3119.5H83A—C83—H83C109.5
C2—C3—H3119.5H83B—C83—H83C109.5
C5—C4—C3121.0 (6)C82—C84—H84A109.5
C5—C4—H4119.5C82—C84—H84B109.5
C3—C4—H4119.5H84A—C84—H84B109.5
C4—C5—C6121.2 (6)C82—C84—H84C109.5
C4—C5—H5119.4H84A—C84—H84C109.5
C6—C5—H5119.4H84B—C84—H84C109.5
C1—C6—C5115.7 (5)C90—C85—C86124.2 (5)
C1—C6—C10122.1 (4)C90—C85—O19118.0 (5)
C5—C6—C10122.1 (5)C86—C85—O19117.4 (5)
C2—C7—C9111.3 (5)C87—C86—C85116.7 (6)
C2—C7—C8110.4 (5)C87—C86—C91122.1 (5)
C9—C7—C8111.6 (5)C85—C86—C91121.1 (5)
C2—C7—H7107.8C88—C87—C86120.9 (6)
C9—C7—H7107.8C88—C87—H87119.5
C8—C7—H7107.8C86—C87—H87119.5
C7—C8—H8A109.5C87—C88—C89121.3 (5)
C7—C8—H8B109.5C87—C88—H88119.4
H8A—C8—H8B109.5C89—C88—H88119.4
C7—C8—H8C109.5C88—C89—C90120.6 (6)
H8A—C8—H8C109.5C88—C89—H89119.7
H8B—C8—H8C109.5C90—C89—H89119.7
C7—C9—H9A109.5C85—C90—C89116.3 (5)
C7—C9—H9B109.5C85—C90—C94122.0 (5)
H9A—C9—H9B109.5C89—C90—C94121.6 (5)
C7—C9—H9C109.5C92—C91—C86110.0 (5)
H9A—C9—H9C109.5C92—C91—C93110.6 (6)
H9B—C9—H9C109.5C86—C91—C93112.6 (5)
C6—C10—C11108.6 (4)C92—C91—H91107.8
C6—C10—C12114.3 (5)C86—C91—H91107.8
C11—C10—C12110.8 (5)C93—C91—H91107.8
C6—C10—H10107.7C91—C92—H92A109.5
C11—C10—H10107.7C91—C92—H92B109.5
C12—C10—H10107.7H92A—C92—H92B109.5
C10—C11—H11A109.5C91—C92—H92C109.5
C10—C11—H11B109.5H92A—C92—H92C109.5
H11A—C11—H11B109.5H92B—C92—H92C109.5
C10—C11—H11C109.5C91—C93—H93A109.5
H11A—C11—H11C109.5C91—C93—H93B109.5
H11B—C11—H11C109.5H93A—C93—H93B109.5
C10—C12—H12A109.5C91—C93—H93C109.5
C10—C12—H12B109.5H93A—C93—H93C109.5
H12A—C12—H12B109.5H93B—C93—H93C109.5
C10—C12—H12C109.5C90—C94—C95109.2 (5)
H12A—C12—H12C109.5C90—C94—C96113.6 (5)
H12B—C12—H12C109.5C95—C94—C96111.0 (6)
C18—C13—C14123.4 (4)C90—C94—H94107.6
C18—C13—O7118.9 (4)C95—C94—H94107.6
C14—C13—O7117.6 (4)C96—C94—H94107.6
C15—C14—C13116.6 (5)C94—C95—H95A109.5
C15—C14—C19122.1 (5)C94—C95—H95B109.5
C13—C14—C19120.8 (5)H95A—C95—H95B109.5
C16—C15—C14121.6 (5)C94—C95—H95C109.5
C16—C15—H15119.2H95A—C95—H95C109.5
C14—C15—H15119.2H95B—C95—H95C109.5
C17—C16—C15119.4 (5)C94—C96—H96A109.5
C17—C16—H16120.3C94—C96—H96B109.5
C15—C16—H16120.3H96A—C96—H96B109.5
C16—C17—C18121.5 (5)C94—C96—H96C109.5
C16—C17—H17119.3H96A—C96—H96C109.5
C18—C17—H17119.3H96B—C96—H96C109.5
C13—C18—C17117.2 (4)C98—C97—C102123.4 (5)
C13—C18—C22122.4 (4)C98—C97—O22118.0 (4)
C17—C18—C22120.3 (4)C102—C97—O22118.4 (4)
C14—C19—C21114.0 (5)C99—C98—C97117.5 (5)
C14—C19—C20109.2 (5)C99—C98—C103120.4 (5)
C21—C19—C20110.3 (5)C97—C98—C103122.0 (4)
C14—C19—H19107.7C98—C99—C100121.3 (5)
C21—C19—H19107.7C98—C99—H99119.3
C20—C19—H19107.7C100—C99—H99119.3
C19—C20—H20A109.5C99—C100—C101119.8 (5)
C19—C20—H20B109.5C99—C100—H100120.1
H20A—C20—H20B109.5C101—C100—H100120.1
C19—C20—H20C109.5C102—C101—C100121.0 (5)
H20A—C20—H20C109.5C102—C101—H101119.5
H20B—C20—H20C109.5C100—C101—H101119.5
C19—C21—H21A109.5C101—C102—C97116.8 (5)
C19—C21—H21B109.5C101—C102—C106120.9 (5)
H21A—C21—H21B109.5C97—C102—C106122.2 (5)
C19—C21—H21C109.5C104—C103—C98111.8 (4)
H21A—C21—H21C109.5C104—C103—C105110.0 (4)
H21B—C21—H21C109.5C98—C103—C105112.1 (4)
C18—C22—C23113.5 (4)C104—C103—H103107.6
C18—C22—C24109.1 (4)C98—C103—H103107.6
C23—C22—C24110.1 (5)C105—C103—H103107.6
C18—C22—H22108.0C103—C104—H10A109.5
C23—C22—H22108.0C103—C104—H10B109.5
C24—C22—H22108.0H10A—C104—H10B109.5
C22—C23—H23A109.5C103—C104—H10C109.5
C22—C23—H23B109.5H10A—C104—H10C109.5
H23A—C23—H23B109.5H10B—C104—H10C109.5
C22—C23—H23C109.5C103—C105—H10D109.5
H23A—C23—H23C109.5C103—C105—H10E109.5
H23B—C23—H23C109.5H10D—C105—H10E109.5
C22—C24—H24A109.5C103—C105—H10F109.5
C22—C24—H24B109.5H10D—C105—H10F109.5
H24A—C24—H24B109.5H10E—C105—H10F109.5
C22—C24—H24C109.5C102—C106—C108111.6 (4)
H24A—C24—H24C109.5C102—C106—C107111.2 (5)
H24B—C24—H24C109.5C108—C106—C107111.1 (5)
C30—C25—C26122.8 (4)C102—C106—H106107.6
C30—C25—O10117.9 (4)C108—C106—H106107.6
C26—C25—O10119.0 (4)C107—C106—H106107.6
C27—C26—C25117.0 (5)C106—C107—H10G109.5
C27—C26—C31119.8 (4)C106—C107—H10H109.5
C25—C26—C31123.2 (4)H10G—C107—H10H109.5
C28—C27—C26121.8 (5)C106—C107—H10I109.5
C28—C27—H27119.1H10G—C107—H10I109.5
C26—C27—H27119.1H10H—C107—H10I109.5
C27—C28—C29119.5 (5)C106—C108—H10J109.5
C27—C28—H28120.2C106—C108—H10K109.5
C29—C28—H28120.2H10J—C108—H10K109.5
C28—C29—C30121.6 (5)C106—C108—H10L109.5
C28—C29—H29119.2H10J—C108—H10L109.5
C30—C29—H29119.2H10K—C108—H10L109.5
C29—C30—C25117.3 (4)C110—C109—C114123.5 (5)
C29—C30—C34120.1 (4)C110—C109—O23118.2 (4)
C25—C30—C34122.6 (4)C114—C109—O23118.1 (4)
C33—C31—C26111.5 (4)C111—C110—C109117.1 (5)
C33—C31—C32110.4 (4)C111—C110—C115120.5 (5)
C26—C31—C32110.2 (4)C109—C110—C115122.3 (4)
C33—C31—H31108.2C110—C111—C112122.0 (6)
C26—C31—H31108.2C110—C111—H111119.0
C32—C31—H31108.2C112—C111—H111119.0
C31—C32—H32A109.5C113—C112—C111119.3 (6)
C31—C32—H32B109.5C113—C112—H112120.3
H32A—C32—H32B109.5C111—C112—H112120.3
C31—C32—H32C109.5C112—C113—C114121.9 (6)
H32A—C32—H32C109.5C112—C113—H113119.0
H32B—C32—H32C109.5C114—C113—H113119.0
C31—C33—H33A109.5C109—C114—C113116.1 (5)
C31—C33—H33B109.5C109—C114—C118122.8 (5)
H33A—C33—H33B109.5C113—C114—C118121.0 (5)
C31—C33—H33C109.5C116—C115—C110109.8 (5)
H33A—C33—H33C109.5C116—C115—C117110.8 (5)
H33B—C33—H33C109.5C110—C115—C117112.1 (5)
C36—C34—C30110.6 (4)C116—C115—H115108.0
C36—C34—C35111.3 (5)C110—C115—H115108.0
C30—C34—C35111.9 (4)C117—C115—H115108.0
C36—C34—H34107.6C115—C116—H11D109.5
C30—C34—H34107.6C115—C116—H11E109.5
C35—C34—H34107.6H11D—C116—H11E109.5
C34—C35—H35A109.5C115—C116—H11F109.5
C34—C35—H35B109.5H11D—C116—H11F109.5
H35A—C35—H35B109.5H11E—C116—H11F109.5
C34—C35—H35C109.5C115—C117—H11G109.5
H35A—C35—H35C109.5C115—C117—H11H109.5
H35B—C35—H35C109.5H11G—C117—H11H109.5
C34—C36—H36A109.5C115—C117—H11I109.5
C34—C36—H36B109.5H11G—C117—H11I109.5
H36A—C36—H36B109.5H11H—C117—H11I109.5
C34—C36—H36C109.5C114—C118—C119110.6 (5)
H36A—C36—H36C109.5C114—C118—C120112.9 (5)
H36B—C36—H36C109.5C119—C118—C120111.0 (5)
C38—C37—C42123.2 (4)C114—C118—H118107.3
C38—C37—O11118.9 (4)C119—C118—H118107.3
C42—C37—O11117.8 (4)C120—C118—H118107.3
C37—C38—C39117.3 (5)C118—C119—H11J109.5
C37—C38—C43123.4 (4)C118—C119—H11K109.5
C39—C38—C43119.2 (5)H11J—C119—H11K109.5
C40—C39—C38121.1 (5)C118—C119—H11L109.5
C40—C39—H39119.4H11J—C119—H11L109.5
C38—C39—H39119.4H11K—C119—H11L109.5
C41—C40—C39119.4 (5)C118—C120—H11M109.5
C41—C40—H40120.3C118—C120—H11N109.5
C39—C40—H40120.3H11M—C120—H11N109.5
C40—C41—C42122.3 (5)C118—C120—H11O109.5
C40—C41—H41118.9H11M—C120—H11O109.5
C42—C41—H41118.9H11N—C120—H11O109.5
C41—C42—C37116.4 (5)C122—C121—H21D109.5
C41—C42—C46120.5 (4)C122—C121—H21E109.5
C37—C42—C46123.0 (4)H21D—C121—H21E109.5
C38—C43—C45112.7 (4)C122—C121—H21F109.5
C38—C43—C44110.8 (4)H21D—C121—H21F109.5
C45—C43—C44109.8 (4)H21E—C121—H21F109.5
C38—C43—H43107.8C123—C122—C121116.8 (7)
C45—C43—H43107.8C123—C122—H22D108.1
C44—C43—H43107.8C121—C122—H22D108.1
C43—C44—H44A109.5C123—C122—H22E108.1
C43—C44—H44B109.5C121—C122—H22E108.1
H44A—C44—H44B109.5H22D—C122—H22E107.3
C43—C44—H44C109.5C122—C123—C124118.4 (8)
H44A—C44—H44C109.5C122—C123—H23D107.7
H44B—C44—H44C109.5C124—C123—H23D107.7
C43—C45—H45A109.5C122—C123—H23E107.7
C43—C45—H45B109.5C124—C123—H23E107.7
H45A—C45—H45B109.5H23D—C123—H23E107.1
C43—C45—H45C109.5C125—C124—C123112.5 (7)
H45A—C45—H45C109.5C125—C124—H24D109.1
H45B—C45—H45C109.5C123—C124—H24D109.1
C48—C46—C47110.1 (4)C125—C124—H24E109.1
C48—C46—C42111.6 (4)C123—C124—H24E109.1
C47—C46—C42112.2 (4)H24D—C124—H24E107.8
C48—C46—H46107.6C124—C125—C126111.5 (7)
C47—C46—H46107.6C124—C125—H25D109.3
C42—C46—H46107.6C126—C125—H25D109.3
C46—C47—H47A109.5C124—C125—H25E109.3
C46—C47—H47B109.5C126—C125—H25E109.3
H47A—C47—H47B109.5H25D—C125—H25E108.0
C46—C47—H47C109.5C125—C126—H26D109.5
H47A—C47—H47C109.5C125—C126—H26E109.5
H47B—C47—H47C109.5H26D—C126—H26E109.5
C46—C48—H48A109.5C125—C126—H26F109.5
C46—C48—H48B109.5H26D—C126—H26F109.5
H48A—C48—H48B109.5H26E—C126—H26F109.5
C46—C48—H48C109.5C128—C127—H27D109.5
H48A—C48—H48C109.5C128—C127—H27E109.5
H48B—C48—H48C109.5H27D—C127—H27E109.5
C54—C49—C50123.3 (4)C128—C127—H27F109.5
C54—C49—O14117.7 (4)H27D—C127—H27F109.5
C50—C49—O14119.0 (4)H27E—C127—H27F109.5
C51—C50—C49116.9 (5)C127—C128—C129113.8 (7)
C51—C50—C55120.6 (4)C127—C128—H28D108.8
C49—C50—C55122.4 (4)C129—C128—H28D108.8
C52—C51—C50121.9 (5)C127—C128—H28E108.8
C52—C51—H51119.0C129—C128—H28E108.8
C50—C51—H51119.0H28D—C128—H28E107.7
C51—C52—C53119.5 (5)C130—C129—C128113.3 (7)
C51—C52—H52120.3C130—C129—H29D108.9
C53—C52—H52120.3C128—C129—H29D108.9
C52—C53—C54122.1 (5)C130—C129—H29E108.9
C52—C53—H53118.9C128—C129—H29E108.9
C54—C53—H53118.9H29D—C129—H29E107.7
C53—C54—C49116.3 (4)C131—C130—C129115.7 (8)
C53—C54—C58120.8 (5)C131—C130—H30D108.3
C49—C54—C58122.9 (4)C129—C130—H30D108.3
C50—C55—C56110.7 (4)C131—C130—H30E108.3
C50—C55—C57112.2 (5)C129—C130—H30E108.3
C56—C55—C57111.1 (4)H30D—C130—H30E107.4
C50—C55—H55107.5C130—C131—C132115.0 (8)
C56—C55—H55107.5C130—C131—H31D108.5
C57—C55—H55107.5C132—C131—H31D108.5
C55—C56—H56A109.5C130—C131—H31E108.5
C55—C56—H56B109.5C132—C131—H31E108.5
H56A—C56—H56B109.5H31D—C131—H31E107.5
C55—C56—H56C109.5C131—C132—H32D109.5
H56A—C56—H56C109.5C131—C132—H32E109.5
H56B—C56—H56C109.5H32D—C132—H32E109.5
C55—C57—H57A109.5C131—C132—H32F109.5
C55—C57—H57B109.5H32D—C132—H32F109.5
H57A—C57—H57B109.5H32E—C132—H32F109.5
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1···O210.84 (2)2.00 (2)2.828 (4)169 (7)
O3—H3B···O210.851.832.668 (4)167
Tetraaquatetrakis[bis(2,6-diisopropylphenyl) phosphato]-µ-hydroxido-dineodymium bis(2,6-diisopropylphenyl) phosphate heptane disolvate (Nd) top
Crystal data top
[Nd2(C24H34O4P)4(OH)(H2O)4]·2C6H14Z = 2
Mr = 2665.35F(000) = 2820
Triclinic, P1Dx = 1.255 Mg m3
a = 15.094 (7) ÅMo Kα radiation, λ = 0.71073 Å
b = 17.491 (8) ÅCell parameters from 9843 reflections
c = 27.444 (13) Åθ = 2.1–30.3°
α = 102.142 (7)°µ = 0.85 mm1
β = 95.211 (7)°T = 150 K
γ = 90.412 (7)°Block, colourless
V = 7051 (6) Å30.40 × 0.25 × 0.20 mm
Data collection top
Bruker SMART APEXII
diffractometer
30708 independent reflections
Radiation source: fine-focus sealed tube25175 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.045
ω scansθmax = 27.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Bruker, 2008)
h = 1919
Tmin = 0.728, Tmax = 0.849k = 2222
67443 measured reflectionsl = 3535
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.037Hydrogen site location: mixed
wR(F2) = 0.102H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0463P)2 + 2.5591P]
where P = (Fo2 + 2Fc2)/3
30708 reflections(Δ/σ)max = 0.006
1543 parametersΔρmax = 0.94 e Å3
43 restraintsΔρmin = 0.71 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nd10.40393 (2)0.29948 (2)0.69290 (2)0.01512 (4)
Nd20.35106 (2)0.18921 (2)0.81079 (2)0.01664 (4)
P10.49833 (4)0.33597 (4)0.60790 (2)0.01782 (13)
P20.52430 (4)0.13193 (4)0.73062 (2)0.01664 (13)
P30.24862 (4)0.13661 (4)0.67983 (2)0.01731 (13)
P40.27061 (5)0.10443 (4)0.88335 (2)0.01852 (13)
P50.27196 (4)0.49555 (4)0.82017 (2)0.01934 (14)
O10.37608 (13)0.29403 (10)0.77402 (7)0.0208 (4)
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H11L0.6088030.4882610.9301790.058*
C1200.4353 (2)0.5120 (2)0.94227 (12)0.0443 (9)
H12D0.3768230.5321650.9337860.066*
H12E0.4718410.5535940.9648850.066*
H12F0.4279920.4681270.9587840.066*
C1210.9325 (3)0.4539 (3)0.8841 (3)0.1002 (17)
H21D0.9099220.4000960.8711900.150*
H21E0.9461880.4627440.9204400.150*
H21F0.9865470.4623480.8684450.150*
C1220.8624 (3)0.5105 (2)0.8719 (2)0.0834 (13)
H22D0.8087060.5022940.8885620.100*
H22E0.8454830.4980780.8353060.100*
C1230.8915 (3)0.5969 (2)0.88770 (17)0.0653 (11)
H23D0.9001960.6116990.9247020.078*
H23E0.9494130.6042520.8747470.078*
C1240.8250 (3)0.6504 (2)0.86888 (18)0.0692 (12)
H24D0.7655170.6386050.8783860.083*
H24E0.8217610.6399110.8318730.083*
C1250.8484 (3)0.7361 (2)0.88948 (16)0.0604 (11)
H25D0.9121960.7450840.8861750.072*
H25E0.8400610.7484150.9256370.072*
C1260.7936 (3)0.7935 (3)0.86391 (17)0.0765 (14)
H26D0.7292420.7814570.8633860.092*
H26E0.8057210.8477590.8830480.092*
C1270.8181 (5)0.7864 (4)0.81106 (19)0.111 (2)
H27D0.7786600.8184300.7937380.166*
H27E0.8116640.7315520.7932610.166*
H27F0.8799140.8044920.8118760.166*
C1280.1064 (4)0.2247 (4)0.3088 (2)0.112 (2)
H28D0.1295100.2196730.2760330.168*
H28E0.0463240.2454440.3073840.168*
H28F0.1044060.1732020.3174830.168*
C1290.1666 (4)0.2798 (3)0.3479 (2)0.101 (2)
H29D0.1753810.3283470.3356550.122*
H29E0.2254010.2554910.3506270.122*
C1300.1363 (3)0.3026 (4)0.4003 (2)0.113 (2)
H30D0.1403860.2559970.4155080.135*
H30E0.1790550.3426250.4205650.135*
C1310.0442 (3)0.3338 (4)0.4051 (2)0.0989 (16)
H31D0.0006180.2929100.3867470.119*
H31E0.0385620.3791450.3888040.119*
C1320.0202 (3)0.3592 (4)0.4588 (2)0.0966 (15)
H32D0.0270910.3142610.4754700.116*
H32E0.0627810.4010890.4770540.116*
C1330.0731 (4)0.3886 (4)0.4630 (2)0.1145 (17)
H33D0.1160130.3461770.4460160.137*
H33E0.0808990.4324880.4454600.137*
C1340.0941 (4)0.4163 (4)0.5172 (2)0.1076 (17)
H34D0.1561770.4321080.5178290.161*
H34E0.0547650.4610000.5334930.161*
H34F0.0846540.3736440.5350550.161*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Nd10.01676 (7)0.01567 (7)0.01325 (7)0.00127 (5)0.00138 (5)0.00378 (5)
Nd20.02075 (7)0.01693 (7)0.01253 (7)0.00124 (5)0.00283 (5)0.00321 (5)
P10.0199 (3)0.0185 (3)0.0158 (3)0.0006 (3)0.0025 (2)0.0050 (2)
P20.0174 (3)0.0168 (3)0.0149 (3)0.0033 (2)0.0006 (2)0.0019 (2)
P30.0165 (3)0.0181 (3)0.0152 (3)0.0002 (2)0.0004 (2)0.0006 (2)
P40.0227 (3)0.0190 (3)0.0145 (3)0.0014 (3)0.0040 (3)0.0039 (2)
P50.0210 (3)0.0162 (3)0.0192 (3)0.0026 (3)0.0006 (3)0.0006 (3)
O10.0294 (10)0.0170 (9)0.0157 (9)0.0035 (8)0.0058 (8)0.0010 (7)
O20.0216 (10)0.0242 (10)0.0249 (10)0.0034 (8)0.0030 (8)0.0030 (8)
O30.0243 (10)0.0215 (10)0.0319 (11)0.0014 (8)0.0067 (8)0.0002 (8)
O40.0626 (15)0.0231 (10)0.0256 (11)0.0070 (10)0.0195 (10)0.0083 (8)
O50.0336 (12)0.0354 (12)0.0340 (12)0.0034 (9)0.0063 (9)0.0043 (9)
O60.0210 (9)0.0239 (9)0.0176 (9)0.0013 (7)0.0006 (7)0.0065 (7)
O70.0211 (9)0.0259 (10)0.0161 (9)0.0002 (7)0.0010 (7)0.0069 (7)
O80.0271 (10)0.0188 (9)0.0176 (9)0.0023 (7)0.0047 (7)0.0034 (7)
O90.0304 (10)0.0201 (9)0.0218 (10)0.0024 (8)0.0098 (8)0.0032 (7)
O100.0203 (9)0.0189 (9)0.0224 (9)0.0031 (7)0.0004 (7)0.0046 (7)
O110.0257 (10)0.0213 (9)0.0198 (9)0.0023 (8)0.0047 (8)0.0045 (7)
O120.0212 (9)0.0171 (9)0.0158 (9)0.0030 (7)0.0003 (7)0.0030 (7)
O130.0181 (9)0.0232 (9)0.0164 (9)0.0039 (7)0.0038 (7)0.0003 (7)
O140.0210 (9)0.0213 (9)0.0188 (9)0.0003 (7)0.0000 (7)0.0030 (7)
O150.0250 (10)0.0229 (9)0.0175 (9)0.0006 (8)0.0018 (7)0.0008 (7)
O160.0170 (9)0.0230 (9)0.0255 (10)0.0005 (7)0.0018 (7)0.0012 (8)
O170.0222 (9)0.0204 (9)0.0147 (9)0.0005 (7)0.0003 (7)0.0010 (7)
O180.0239 (10)0.0248 (10)0.0177 (9)0.0019 (8)0.0034 (7)0.0068 (7)
O190.0256 (10)0.0256 (10)0.0184 (9)0.0032 (8)0.0029 (7)0.0073 (8)
O200.0281 (10)0.0202 (9)0.0165 (9)0.0003 (8)0.0058 (7)0.0044 (7)
O210.0317 (10)0.0205 (9)0.0152 (9)0.0015 (8)0.0056 (8)0.0016 (7)
O220.0275 (10)0.0233 (10)0.0190 (9)0.0052 (8)0.0010 (8)0.0019 (7)
O230.0303 (11)0.0182 (9)0.0282 (10)0.0035 (8)0.0005 (8)0.0031 (8)
O240.0224 (10)0.0180 (9)0.0248 (10)0.0017 (7)0.0025 (8)0.0015 (7)
O250.0198 (9)0.0194 (9)0.0194 (9)0.0005 (7)0.0003 (7)0.0001 (7)
C10.0361 (16)0.0188 (13)0.0206 (13)0.0022 (11)0.0091 (12)0.0058 (11)
C20.0394 (17)0.0248 (14)0.0250 (14)0.0019 (12)0.0078 (12)0.0088 (12)
C30.051 (2)0.0309 (17)0.0413 (19)0.0127 (15)0.0151 (16)0.0063 (14)
C40.078 (3)0.0293 (18)0.0363 (19)0.0058 (18)0.0113 (18)0.0045 (14)
C50.061 (2)0.0306 (17)0.0296 (17)0.0071 (16)0.0015 (16)0.0016 (13)
C60.0439 (18)0.0245 (14)0.0219 (14)0.0052 (13)0.0040 (13)0.0061 (11)
C70.0361 (17)0.0280 (15)0.0354 (17)0.0069 (13)0.0009 (13)0.0133 (13)
C80.0366 (19)0.058 (2)0.064 (3)0.0048 (17)0.0073 (17)0.030 (2)
C90.056 (2)0.0364 (18)0.0381 (19)0.0056 (16)0.0049 (16)0.0170 (15)
C100.0331 (16)0.0313 (16)0.0329 (16)0.0115 (13)0.0021 (13)0.0098 (13)
C110.044 (2)0.056 (2)0.047 (2)0.0067 (17)0.0102 (17)0.0163 (18)
C120.049 (2)0.044 (2)0.046 (2)0.0205 (17)0.0113 (17)0.0106 (16)
C130.0322 (15)0.0152 (12)0.0215 (13)0.0006 (11)0.0104 (11)0.0024 (10)
C140.0355 (16)0.0203 (13)0.0241 (14)0.0014 (12)0.0080 (12)0.0045 (11)
C150.0476 (19)0.0311 (16)0.0238 (15)0.0005 (14)0.0110 (13)0.0042 (12)
C160.050 (2)0.0340 (17)0.0336 (17)0.0044 (15)0.0217 (15)0.0056 (14)
C170.0311 (16)0.0305 (16)0.0364 (17)0.0035 (13)0.0151 (13)0.0048 (13)
C180.0305 (15)0.0215 (13)0.0280 (15)0.0025 (11)0.0089 (12)0.0035 (11)
C190.0375 (17)0.0325 (16)0.0229 (14)0.0018 (13)0.0042 (12)0.0067 (12)
C200.048 (2)0.048 (2)0.062 (3)0.0051 (18)0.0152 (19)0.0025 (19)
C210.046 (2)0.042 (2)0.063 (2)0.0107 (17)0.0135 (18)0.0179 (18)
C220.0275 (15)0.0329 (16)0.0324 (16)0.0005 (12)0.0042 (12)0.0037 (13)
C230.0442 (19)0.0383 (18)0.0372 (18)0.0027 (15)0.0032 (15)0.0129 (15)
C240.0334 (18)0.065 (2)0.047 (2)0.0022 (17)0.0015 (16)0.0122 (18)
C250.0237 (13)0.0183 (12)0.0167 (12)0.0050 (10)0.0007 (10)0.0013 (10)
C260.0278 (14)0.0210 (13)0.0216 (13)0.0022 (11)0.0029 (11)0.0019 (11)
C270.0405 (18)0.0252 (15)0.0379 (17)0.0022 (13)0.0080 (14)0.0119 (13)
C280.0415 (19)0.0247 (15)0.050 (2)0.0111 (13)0.0060 (15)0.0165 (14)
C290.0297 (16)0.0293 (15)0.0371 (17)0.0129 (12)0.0029 (13)0.0069 (13)
C300.0232 (14)0.0208 (13)0.0224 (13)0.0054 (11)0.0016 (11)0.0024 (10)
C310.0251 (14)0.0216 (13)0.0263 (14)0.0005 (11)0.0062 (11)0.0044 (11)
C320.0430 (19)0.0359 (17)0.0325 (17)0.0022 (14)0.0154 (14)0.0057 (13)
C330.0337 (17)0.0278 (15)0.0352 (17)0.0044 (13)0.0046 (13)0.0031 (13)
C340.0215 (14)0.0243 (14)0.0280 (15)0.0040 (11)0.0051 (11)0.0030 (11)
C350.0255 (15)0.0395 (17)0.0327 (16)0.0004 (13)0.0029 (12)0.0000 (13)
C360.0328 (17)0.0359 (17)0.0310 (16)0.0025 (13)0.0068 (13)0.0036 (13)
C370.0212 (13)0.0294 (14)0.0154 (12)0.0067 (11)0.0030 (10)0.0018 (11)
C380.0281 (15)0.0364 (16)0.0211 (14)0.0094 (12)0.0031 (11)0.0068 (12)
C390.0435 (19)0.0448 (19)0.0202 (15)0.0081 (15)0.0123 (13)0.0060 (13)
C400.0416 (19)0.046 (2)0.0257 (16)0.0069 (15)0.0131 (14)0.0035 (14)
C410.0344 (17)0.0333 (16)0.0305 (16)0.0003 (13)0.0090 (13)0.0012 (13)
C420.0206 (13)0.0318 (15)0.0229 (14)0.0030 (11)0.0033 (11)0.0005 (12)
C430.0456 (19)0.0360 (17)0.0271 (16)0.0100 (14)0.0067 (14)0.0095 (13)
C440.062 (2)0.046 (2)0.045 (2)0.0273 (18)0.0073 (18)0.0182 (17)
C450.048 (2)0.046 (2)0.046 (2)0.0057 (17)0.0035 (17)0.0198 (17)
C460.0251 (14)0.0294 (15)0.0221 (14)0.0041 (12)0.0040 (11)0.0016 (11)
C470.0325 (18)0.055 (2)0.0388 (19)0.0004 (16)0.0058 (14)0.0116 (16)
C480.0400 (18)0.0349 (17)0.0305 (16)0.0064 (14)0.0016 (14)0.0063 (13)
C490.0162 (13)0.0244 (14)0.0310 (15)0.0012 (11)0.0059 (11)0.0028 (11)
C500.0167 (13)0.0331 (16)0.0386 (17)0.0012 (12)0.0036 (12)0.0048 (13)
C510.0297 (17)0.0362 (18)0.044 (2)0.0110 (14)0.0058 (14)0.0077 (15)
C520.0379 (19)0.0283 (17)0.057 (2)0.0118 (14)0.0117 (16)0.0015 (15)
C530.0376 (18)0.0328 (17)0.0391 (18)0.0020 (14)0.0134 (14)0.0048 (14)
C540.0234 (14)0.0285 (15)0.0311 (16)0.0020 (12)0.0093 (12)0.0008 (12)
C550.0268 (15)0.0344 (16)0.0345 (17)0.0060 (13)0.0073 (13)0.0020 (13)
C560.0410 (19)0.050 (2)0.0394 (19)0.0028 (16)0.0022 (15)0.0081 (16)
C570.0323 (19)0.064 (3)0.060 (3)0.0086 (17)0.0077 (17)0.004 (2)
C580.0326 (16)0.0327 (16)0.0248 (15)0.0042 (13)0.0108 (12)0.0001 (12)
C590.045 (2)0.045 (2)0.0307 (17)0.0080 (16)0.0113 (15)0.0001 (15)
C600.0379 (19)0.049 (2)0.0362 (18)0.0021 (16)0.0059 (15)0.0047 (15)
C610.0226 (13)0.0194 (13)0.0174 (13)0.0002 (10)0.0004 (10)0.0014 (10)
C620.0242 (14)0.0253 (14)0.0218 (14)0.0037 (11)0.0019 (11)0.0009 (11)
C630.0282 (16)0.0353 (16)0.0272 (15)0.0093 (13)0.0035 (12)0.0045 (13)
C640.0334 (17)0.0476 (19)0.0182 (14)0.0027 (14)0.0010 (12)0.0055 (13)
C650.0327 (16)0.0367 (16)0.0194 (14)0.0010 (13)0.0073 (12)0.0005 (12)
C660.0228 (13)0.0207 (13)0.0220 (13)0.0003 (10)0.0023 (11)0.0013 (10)
C670.0300 (16)0.0397 (17)0.0253 (15)0.0119 (13)0.0056 (12)0.0015 (13)
C680.053 (2)0.055 (2)0.039 (2)0.0274 (18)0.0021 (17)0.0072 (17)
C690.0261 (17)0.064 (2)0.044 (2)0.0079 (16)0.0076 (15)0.0029 (17)
C700.0229 (14)0.0282 (14)0.0245 (14)0.0001 (11)0.0060 (11)0.0002 (11)
C710.0352 (18)0.0324 (17)0.057 (2)0.0067 (14)0.0109 (16)0.0103 (15)
C720.0279 (16)0.0370 (17)0.0429 (19)0.0074 (13)0.0070 (14)0.0036 (14)
C730.0279 (14)0.0178 (12)0.0242 (14)0.0015 (11)0.0093 (11)0.0060 (10)
C740.0440 (18)0.0184 (13)0.0230 (14)0.0005 (12)0.0082 (12)0.0052 (11)
C750.061 (2)0.0265 (16)0.0306 (16)0.0040 (15)0.0224 (16)0.0059 (13)
C760.043 (2)0.0307 (17)0.056 (2)0.0084 (15)0.0232 (17)0.0002 (15)
C770.0323 (17)0.0281 (16)0.053 (2)0.0039 (13)0.0045 (15)0.0033 (14)
C780.0346 (16)0.0188 (14)0.0352 (16)0.0015 (12)0.0016 (13)0.0051 (12)
C790.052 (2)0.0287 (16)0.0218 (14)0.0065 (14)0.0037 (13)0.0093 (12)
C800.092 (3)0.040 (2)0.037 (2)0.021 (2)0.005 (2)0.0053 (16)
C810.080 (3)0.046 (2)0.0261 (17)0.017 (2)0.0000 (17)0.0022 (15)
C820.0442 (19)0.0366 (17)0.0332 (17)0.0124 (15)0.0114 (14)0.0135 (14)
C830.099 (4)0.103 (4)0.067 (3)0.042 (3)0.014 (3)0.036 (3)
C840.080 (3)0.065 (3)0.0287 (18)0.004 (2)0.0103 (18)0.0155 (18)
C850.0361 (16)0.0233 (14)0.0182 (13)0.0002 (12)0.0108 (12)0.0013 (11)
C860.0424 (18)0.0358 (17)0.0215 (15)0.0080 (14)0.0076 (13)0.0037 (12)
C870.063 (3)0.0378 (19)0.041 (2)0.0143 (18)0.0154 (18)0.0092 (15)
C880.082 (3)0.0282 (18)0.052 (2)0.0049 (19)0.026 (2)0.0078 (16)
C890.068 (3)0.0348 (18)0.044 (2)0.0187 (18)0.0251 (19)0.0069 (16)
C900.0438 (18)0.0316 (16)0.0238 (15)0.0082 (14)0.0165 (13)0.0073 (12)
C910.0392 (19)0.055 (2)0.0329 (18)0.0049 (16)0.0066 (15)0.0085 (16)
C920.040 (2)0.166 (6)0.087 (4)0.003 (3)0.007 (2)0.067 (4)
C930.079 (3)0.104 (4)0.057 (3)0.011 (3)0.011 (2)0.036 (3)
C940.0391 (18)0.0466 (19)0.0275 (16)0.0145 (15)0.0125 (14)0.0046 (14)
C950.054 (2)0.086 (3)0.045 (2)0.032 (2)0.0154 (19)0.025 (2)
C960.040 (2)0.053 (2)0.054 (2)0.0005 (17)0.0104 (17)0.0171 (18)
C970.0204 (13)0.0216 (13)0.0266 (14)0.0030 (10)0.0038 (11)0.0022 (11)
C980.0231 (14)0.0238 (14)0.0282 (15)0.0032 (11)0.0043 (11)0.0002 (11)
C990.0313 (16)0.0280 (15)0.0372 (17)0.0052 (13)0.0052 (13)0.0039 (13)
C1000.0414 (19)0.0233 (15)0.048 (2)0.0129 (13)0.0059 (15)0.0040 (14)
C1010.0364 (17)0.0341 (17)0.0368 (18)0.0113 (14)0.0005 (14)0.0075 (14)
C1020.0250 (15)0.0320 (16)0.0284 (15)0.0052 (12)0.0016 (12)0.0026 (12)
C1030.0291 (15)0.0318 (15)0.0250 (15)0.0030 (12)0.0051 (12)0.0013 (12)
C1040.052 (2)0.089 (3)0.047 (2)0.013 (2)0.0198 (19)0.028 (2)
C1050.056 (2)0.045 (2)0.0321 (18)0.0012 (17)0.0086 (16)0.0006 (15)
C1060.0292 (16)0.0375 (17)0.0298 (16)0.0095 (13)0.0044 (13)0.0013 (13)
C1070.037 (2)0.059 (2)0.053 (2)0.0096 (18)0.0054 (17)0.0095 (19)
C1080.057 (2)0.061 (2)0.0296 (18)0.0042 (19)0.0009 (16)0.0033 (17)
C1090.0211 (13)0.0250 (14)0.0202 (13)0.0013 (11)0.0019 (10)0.0037 (11)
C1100.0296 (15)0.0265 (15)0.0321 (16)0.0020 (12)0.0037 (12)0.0045 (12)
C1110.0337 (18)0.0418 (19)0.047 (2)0.0050 (14)0.0070 (15)0.0136 (15)
C1120.0292 (17)0.049 (2)0.046 (2)0.0069 (15)0.0075 (15)0.0076 (16)
C1130.0239 (15)0.0397 (18)0.0367 (17)0.0044 (13)0.0005 (13)0.0028 (14)
C1140.0248 (14)0.0282 (15)0.0226 (14)0.0017 (11)0.0010 (11)0.0052 (11)
C1150.0334 (17)0.0323 (16)0.0416 (18)0.0008 (13)0.0085 (14)0.0175 (14)
C1160.060 (2)0.039 (2)0.052 (2)0.0189 (18)0.0105 (19)0.0087 (17)
C1170.046 (2)0.044 (2)0.047 (2)0.0023 (16)0.0017 (16)0.0173 (16)
C1180.0288 (15)0.0314 (16)0.0300 (16)0.0028 (12)0.0091 (12)0.0050 (12)
C1190.0367 (18)0.0380 (18)0.0369 (18)0.0119 (14)0.0080 (14)0.0004 (14)
C1200.0404 (19)0.063 (2)0.0338 (18)0.0163 (17)0.0022 (15)0.0201 (17)
C1210.080 (3)0.071 (3)0.144 (4)0.020 (3)0.031 (3)0.027 (3)
C1220.064 (2)0.078 (3)0.105 (3)0.021 (2)0.009 (2)0.022 (2)
C1230.048 (2)0.086 (3)0.060 (2)0.002 (2)0.0024 (19)0.015 (2)
C1240.058 (3)0.078 (3)0.067 (3)0.001 (2)0.005 (2)0.009 (2)
C1250.056 (3)0.067 (3)0.053 (2)0.001 (2)0.004 (2)0.001 (2)
C1260.069 (3)0.073 (3)0.074 (3)0.001 (3)0.007 (3)0.017 (3)
C1270.140 (6)0.081 (4)0.103 (5)0.016 (4)0.031 (4)0.018 (3)
C1280.075 (4)0.126 (6)0.138 (6)0.011 (4)0.020 (4)0.030 (5)
C1290.087 (4)0.081 (4)0.137 (6)0.006 (3)0.023 (4)0.020 (4)
C1300.066 (4)0.157 (7)0.126 (6)0.001 (4)0.001 (4)0.057 (5)
C1310.079 (3)0.104 (4)0.115 (4)0.004 (3)0.005 (3)0.033 (3)
C1320.077 (3)0.113 (3)0.110 (3)0.000 (3)0.004 (3)0.050 (3)
C1330.082 (3)0.140 (4)0.124 (4)0.006 (3)0.001 (3)0.039 (3)
C1340.080 (3)0.139 (4)0.118 (4)0.006 (3)0.016 (3)0.057 (4)
Geometric parameters (Å, º) top
Nd1—O12.324 (2)C59—H59B0.9800
Nd1—O102.3632 (19)C59—H59C0.9800
Nd1—O142.3641 (19)C60—H60A0.9800
Nd1—O72.456 (2)C60—H60B0.9800
Nd1—O62.477 (2)C60—H60C0.9800
Nd1—O22.491 (2)C61—C621.395 (4)
Nd1—O32.517 (2)C61—C661.397 (4)
Nd1—Nd24.2303 (14)C62—C631.396 (4)
Nd2—O12.315 (2)C62—C671.518 (4)
Nd2—O152.3566 (19)C63—C641.388 (4)
Nd2—O112.3649 (19)C63—H630.9500
Nd2—O42.473 (2)C64—C651.376 (4)
Nd2—O182.496 (2)C64—H640.9500
Nd2—O192.5111 (19)C65—C661.393 (4)
Nd2—O52.542 (2)C65—H650.9500
P1—O71.501 (2)C66—C701.518 (4)
P1—O61.5014 (19)C67—C691.525 (5)
P1—O91.5627 (19)C67—C681.536 (5)
P1—O81.5918 (19)C67—H671.0000
P2—O101.4866 (19)C68—H68A0.9800
P2—O111.4946 (19)C68—H68B0.9800
P2—O121.5840 (18)C68—H68C0.9800
P2—O131.5986 (19)C69—H69A0.9800
P3—O151.493 (2)C69—H69B0.9800
P3—O141.4949 (19)C69—H69C0.9800
P3—O171.5839 (19)C70—C711.529 (4)
P3—O161.596 (2)C70—C721.534 (4)
P4—O191.497 (2)C70—H701.0000
P4—O181.4997 (19)C71—H71A0.9800
P4—O201.588 (2)C71—H71B0.9800
P4—O211.5957 (19)C71—H71C0.9800
P5—O231.482 (2)C72—H72A0.9800
P5—O221.492 (2)C72—H72B0.9800
P5—O241.599 (2)C72—H72C0.9800
P5—O251.6044 (19)C73—C781.391 (4)
O1—H10.810 (17)C73—C741.397 (4)
O2—H2A0.8501C74—C751.398 (4)
O2—H2B0.8497C74—C791.512 (4)
O3—H3A0.8497C75—C761.372 (5)
O3—H3B0.8503C75—H750.9500
O4—H4A0.8500C76—C771.385 (5)
O4—H4B0.8500C76—H760.9500
O5—H5A0.8500C77—C781.398 (4)
O5—H5B0.8499C77—H770.9500
O8—C11.418 (3)C78—C821.520 (4)
O9—C131.409 (3)C79—C811.525 (4)
O12—C251.419 (3)C79—C801.541 (4)
O13—C371.406 (3)C79—H791.0000
O16—C491.406 (3)C80—H80A0.9800
O17—C611.417 (3)C80—H80B0.9800
O20—C731.424 (3)C80—H80C0.9800
O21—C851.406 (3)C81—H81A0.9800
O24—C971.409 (3)C81—H81B0.9800
O25—C1091.398 (3)C81—H81C0.9800
C1—C21.399 (4)C82—C841.508 (5)
C1—C61.407 (4)C82—C831.520 (5)
C2—C31.394 (4)C82—H821.0000
C2—C71.513 (4)C83—H83A0.9800
C3—C41.372 (5)C83—H83B0.9800
C3—H30.9500C83—H83C0.9800
C4—C51.374 (5)C84—H84A0.9800
C4—H40.9500C84—H84B0.9800
C5—C61.398 (4)C84—H84C0.9800
C5—H50.9500C85—C861.391 (4)
C6—C101.510 (5)C85—C901.409 (4)
C7—C91.530 (4)C86—C871.400 (5)
C7—C81.530 (5)C86—C911.523 (5)
C7—H71.0000C87—C881.350 (6)
C8—H8A0.9800C87—H870.9500
C8—H8B0.9800C88—C891.384 (6)
C8—H8C0.9800C88—H880.9500
C9—H9A0.9800C89—C901.405 (5)
C9—H9B0.9800C89—H890.9500
C9—H9C0.9800C90—C941.512 (5)
C10—C121.534 (4)C91—C921.515 (6)
C10—C111.535 (5)C91—C931.533 (5)
C10—H101.0000C91—H911.0000
C11—H11A0.9800C92—H92A0.9800
C11—H11B0.9800C92—H92B0.9800
C11—H11C0.9800C92—H92C0.9800
C12—H12A0.9800C93—H93A0.9800
C12—H12B0.9800C93—H93B0.9800
C12—H12C0.9800C93—H93C0.9800
C13—C141.390 (4)C94—C951.531 (5)
C13—C181.393 (4)C94—C961.535 (5)
C14—C151.401 (4)C94—H941.0000
C14—C191.511 (4)C95—H95A0.9800
C15—C161.373 (5)C95—H95B0.9800
C15—H150.9500C95—H95C0.9800
C16—C171.376 (5)C96—H96A0.9800
C16—H160.9500C96—H96B0.9800
C17—C181.395 (4)C96—H96C0.9800
C17—H170.9500C97—C1021.390 (4)
C18—C221.516 (4)C97—C981.410 (4)
C19—C211.516 (4)C98—C991.397 (4)
C19—C201.523 (5)C98—C1031.515 (4)
C19—H191.0000C99—C1001.368 (5)
C20—H20A0.9800C99—H990.9500
C20—H20B0.9800C100—C1011.380 (4)
C20—H20C0.9800C100—H1000.9500
C21—H21A0.9800C101—C1021.396 (4)
C21—H21B0.9800C101—H1010.9500
C21—H21C0.9800C102—C1061.526 (4)
C22—C241.530 (4)C103—C1041.525 (5)
C22—C231.535 (4)C103—C1051.535 (4)
C22—H221.0000C103—H1031.0000
C23—H23A0.9800C104—H10A0.9800
C23—H23B0.9800C104—H10B0.9800
C23—H23C0.9800C104—H10C0.9800
C24—H24A0.9800C105—H10D0.9800
C24—H24B0.9800C105—H10E0.9800
C24—H24C0.9800C105—H10F0.9800
C25—C261.393 (4)C106—C1081.520 (5)
C25—C301.403 (4)C106—C1071.534 (5)
C26—C271.395 (4)C106—H1061.0000
C26—C311.515 (4)C107—H10G0.9800
C27—C281.380 (4)C107—H10H0.9800
C27—H270.9500C107—H10I0.9800
C28—C291.382 (4)C108—H10J0.9800
C28—H280.9500C108—H10K0.9800
C29—C301.390 (4)C108—H10L0.9800
C29—H290.9500C109—C1141.400 (4)
C30—C341.527 (4)C109—C1101.401 (4)
C31—C331.530 (4)C110—C1111.392 (4)
C31—C321.531 (4)C110—C1151.522 (4)
C31—H311.0000C111—C1121.378 (5)
C32—H32A0.9800C111—H1110.9500
C32—H32B0.9800C112—C1131.384 (5)
C32—H32C0.9800C112—H1120.9500
C33—H33A0.9800C113—C1141.395 (4)
C33—H33B0.9800C113—H1130.9500
C33—H33C0.9800C114—C1181.524 (4)
C34—C351.528 (4)C115—C1171.516 (5)
C34—C361.535 (4)C115—C1161.532 (5)
C34—H341.0000C115—H1151.0000
C35—H35A0.9800C116—H11D0.9800
C35—H35B0.9800C116—H11E0.9800
C35—H35C0.9800C116—H11F0.9800
C36—H36A0.9800C117—H11G0.9800
C36—H36B0.9800C117—H11H0.9800
C36—H36C0.9800C117—H11I0.9800
C37—C381.393 (4)C118—C1201.528 (4)
C37—C421.398 (4)C118—C1191.531 (4)
C38—C391.402 (4)C118—H1181.0000
C38—C431.515 (4)C119—H11J0.9800
C39—C401.381 (5)C119—H11K0.9800
C39—H390.9500C119—H11L0.9800
C40—C411.378 (5)C120—H12D0.9800
C40—H400.9500C120—H12E0.9800
C41—C421.399 (4)C120—H12F0.9800
C41—H410.9500C121—C1221.517 (4)
C42—C461.519 (4)C121—H21D0.9800
C43—C451.531 (5)C121—H21E0.9800
C43—C441.534 (5)C121—H21F0.9800
C43—H431.0000C122—C1231.532 (4)
C44—H44A0.9800C122—H22D0.9900
C44—H44B0.9800C122—H22E0.9900
C44—H44C0.9800C123—C1241.507 (4)
C45—H45A0.9800C123—H23D0.9900
C45—H45B0.9800C123—H23E0.9900
C45—H45C0.9800C124—C1251.514 (4)
C46—C471.526 (4)C124—H24D0.9900
C46—C481.526 (4)C124—H24E0.9900
C46—H461.0000C125—C1261.545 (4)
C47—H47A0.9800C125—H25D0.9900
C47—H47B0.9800C125—H25E0.9900
C47—H47C0.9800C126—C1271.510 (4)
C48—H48A0.9800C126—H26D0.9900
C48—H48B0.9800C126—H26E0.9900
C48—H48C0.9800C127—H27D0.9800
C49—C541.399 (4)C127—H27E0.9800
C49—C501.410 (4)C127—H27F0.9800
C50—C511.391 (4)C128—C1291.511 (4)
C50—C551.513 (5)C128—H28D0.9800
C51—C521.375 (5)C128—H28E0.9800
C51—H510.9500C128—H28F0.9800
C52—C531.390 (5)C129—C1301.522 (4)
C52—H520.9500C129—H29D0.9900
C53—C541.394 (4)C129—H29E0.9900
C53—H530.9500C130—C1311.504 (4)
C54—C581.521 (4)C130—H30D0.9900
C55—C561.509 (4)C130—H30E0.9900
C55—C571.544 (4)C131—C1321.525 (4)
C55—H551.0000C131—H31D0.9900
C56—H56A0.9800C131—H31E0.9900
C56—H56B0.9800C132—C1331.509 (4)
C56—H56C0.9800C132—H32D0.9900
C57—H57A0.9800C132—H32E0.9900
C57—H57B0.9800C133—C1341.527 (4)
C57—H57C0.9800C133—H33D0.9900
C58—C601.529 (5)C133—H33E0.9900
C58—C591.532 (4)C134—H34D0.9800
C58—H581.0000C134—H34E0.9800
C59—H59A0.9800C134—H34F0.9800
O1—Nd1—O1081.04 (6)C54—C58—C59109.4 (3)
O1—Nd1—O1490.58 (6)C60—C58—C59110.5 (3)
O10—Nd1—O1480.61 (7)C54—C58—H58108.0
O1—Nd1—O7166.14 (6)C60—C58—H58108.0
O10—Nd1—O7112.06 (6)C59—C58—H58108.0
O14—Nd1—O787.32 (6)C58—C59—H59A109.5
O1—Nd1—O6130.65 (6)C58—C59—H59B109.5
O10—Nd1—O678.67 (7)H59A—C59—H59B109.5
O14—Nd1—O6129.01 (6)C58—C59—H59C109.5
O7—Nd1—O659.26 (6)H59A—C59—H59C109.5
O1—Nd1—O281.05 (7)H59B—C59—H59C109.5
O10—Nd1—O2152.84 (6)C58—C60—H60A109.5
O14—Nd1—O279.33 (7)C58—C60—H60B109.5
O7—Nd1—O285.10 (6)H60A—C60—H60B109.5
O6—Nd1—O2128.40 (7)C58—C60—H60C109.5
O1—Nd1—O384.64 (6)H60A—C60—H60C109.5
O10—Nd1—O3128.95 (7)H60B—C60—H60C109.5
O14—Nd1—O3148.45 (6)C62—C61—C66123.5 (2)
O7—Nd1—O389.99 (6)C62—C61—O17117.9 (2)
O6—Nd1—O374.50 (6)C66—C61—O17118.5 (2)
O2—Nd1—O369.12 (7)C61—C62—C63117.0 (3)
O1—Nd1—Nd224.18 (5)C61—C62—C67123.7 (2)
O10—Nd1—Nd263.93 (5)C63—C62—C67119.3 (3)
O14—Nd1—Nd271.65 (5)C64—C63—C62120.9 (3)
O7—Nd1—Nd2158.91 (4)C64—C63—H63119.5
O6—Nd1—Nd2134.18 (4)C62—C63—H63119.5
O2—Nd1—Nd292.32 (5)C65—C64—C63120.1 (3)
O3—Nd1—Nd2108.67 (5)C65—C64—H64120.0
O1—Nd2—O1583.87 (7)C63—C64—H64120.0
O1—Nd2—O1190.33 (7)C64—C65—C66121.7 (3)
O15—Nd2—O1186.18 (7)C64—C65—H65119.2
O1—Nd2—O476.88 (7)C66—C65—H65119.2
O15—Nd2—O4127.03 (7)C65—C66—C61116.6 (3)
O11—Nd2—O4141.71 (7)C65—C66—C70120.2 (2)
O1—Nd2—O18133.13 (6)C61—C66—C70123.1 (2)
O15—Nd2—O1882.18 (7)C62—C67—C69112.9 (3)
O11—Nd2—O18132.77 (7)C62—C67—C68109.7 (3)
O4—Nd2—O1876.63 (7)C69—C67—C68110.0 (3)
O1—Nd2—O19155.41 (6)C62—C67—H67108.1
O15—Nd2—O19120.69 (7)C69—C67—H67108.1
O11—Nd2—O1990.31 (6)C68—C67—H67108.1
O4—Nd2—O1987.55 (7)C67—C68—H68A109.5
O18—Nd2—O1958.53 (6)C67—C68—H68B109.5
O1—Nd2—O578.67 (7)H68A—C68—H68B109.5
O15—Nd2—O5151.90 (7)C67—C68—H68C109.5
O11—Nd2—O572.18 (7)H68A—C68—H68C109.5
O4—Nd2—O569.97 (8)H68B—C68—H68C109.5
O18—Nd2—O5125.69 (7)C67—C69—H69A109.5
O19—Nd2—O578.15 (7)C67—C69—H69B109.5
O1—Nd2—Nd124.28 (4)H69A—C69—H69B109.5
O15—Nd2—Nd165.96 (5)C67—C69—H69C109.5
O11—Nd2—Nd173.54 (5)H69A—C69—H69C109.5
O4—Nd2—Nd1100.88 (6)H69B—C69—H69C109.5
O18—Nd2—Nd1138.16 (4)C66—C70—C71111.8 (2)
O19—Nd2—Nd1162.52 (4)C66—C70—C72110.4 (2)
O5—Nd2—Nd190.29 (6)C71—C70—C72110.4 (2)
O7—P1—O6108.64 (10)C66—C70—H70108.0
O7—P1—O9109.26 (11)C71—C70—H70108.0
O6—P1—O9111.17 (11)C72—C70—H70108.0
O7—P1—O8113.65 (10)C70—C71—H71A109.5
O6—P1—O8112.25 (10)C70—C71—H71B109.5
O9—P1—O8101.73 (10)H71A—C71—H71B109.5
O10—P2—O11115.86 (11)C70—C71—H71C109.5
O10—P2—O12106.13 (10)H71A—C71—H71C109.5
O11—P2—O12112.65 (10)H71B—C71—H71C109.5
O10—P2—O13111.26 (10)C70—C72—H72A109.5
O11—P2—O13109.50 (11)C70—C72—H72B109.5
O12—P2—O13100.33 (9)H72A—C72—H72B109.5
O15—P3—O14116.10 (11)C70—C72—H72C109.5
O15—P3—O17104.81 (10)H72A—C72—H72C109.5
O14—P3—O17113.80 (10)H72B—C72—H72C109.5
O15—P3—O16111.68 (11)C78—C73—C74123.6 (3)
O14—P3—O16108.77 (11)C78—C73—O20118.5 (2)
O17—P3—O16100.61 (10)C74—C73—O20117.7 (2)
O19—P4—O18109.49 (11)C73—C74—C75116.4 (3)
O19—P4—O20109.23 (10)C73—C74—C79122.5 (3)
O18—P4—O20113.77 (11)C75—C74—C79121.0 (3)
O19—P4—O21113.14 (11)C76—C75—C74122.0 (3)
O18—P4—O21111.45 (11)C76—C75—H75119.0
O20—P4—O2199.51 (10)C74—C75—H75119.0
O23—P5—O22116.29 (11)C75—C76—C77119.6 (3)
O23—P5—O24106.00 (11)C75—C76—H76120.2
O22—P5—O24112.62 (11)C77—C76—H76120.2
O23—P5—O25111.02 (11)C76—C77—C78121.4 (3)
O22—P5—O25109.50 (11)C76—C77—H77119.3
O24—P5—O25100.22 (10)C78—C77—H77119.3
Nd2—O1—Nd1131.54 (8)C73—C78—C77116.8 (3)
Nd2—O1—H1112 (2)C73—C78—C82121.7 (3)
Nd1—O1—H1110 (2)C77—C78—C82121.3 (3)
Nd1—O2—H2A109.1C74—C79—C81112.0 (3)
Nd1—O2—H2B125.5C74—C79—C80110.1 (3)
H2A—O2—H2B125.5C81—C79—C80109.7 (3)
Nd1—O3—H3A109.1C74—C79—H79108.3
Nd1—O3—H3B125.5C81—C79—H79108.3
H3A—O3—H3B125.5C80—C79—H79108.3
Nd2—O4—H4A120.0C79—C80—H80A109.5
Nd2—O4—H4B120.0C79—C80—H80B109.5
H4A—O4—H4B120.0H80A—C80—H80B109.5
Nd2—O5—H5A110.2C79—C80—H80C109.5
Nd2—O5—H5B124.9H80A—C80—H80C109.5
H5A—O5—H5B124.9H80B—C80—H80C109.5
P1—O6—Nd195.45 (9)C79—C81—H81A109.5
P1—O7—Nd196.34 (8)C79—C81—H81B109.5
C1—O8—P1120.42 (16)H81A—C81—H81B109.5
C13—O9—P1136.09 (16)C79—C81—H81C109.5
P2—O10—Nd1151.53 (11)H81A—C81—H81C109.5
P2—O11—Nd2135.13 (11)H81B—C81—H81C109.5
C25—O12—P2122.38 (16)C84—C82—C83109.8 (3)
C37—O13—P2124.95 (16)C84—C82—C78109.5 (3)
P3—O14—Nd1137.80 (11)C83—C82—C78113.3 (3)
P3—O15—Nd2147.70 (11)C84—C82—H82108.0
C49—O16—P3123.29 (16)C83—C82—H82108.0
C61—O17—P3123.89 (16)C78—C82—H82108.0
P4—O18—Nd296.27 (9)C82—C83—H83A109.5
P4—O19—Nd295.70 (9)C82—C83—H83B109.5
C73—O20—P4122.52 (16)H83A—C83—H83B109.5
C85—O21—P4122.28 (16)C82—C83—H83C109.5
C97—O24—P5121.16 (16)H83A—C83—H83C109.5
C109—O25—P5122.84 (16)H83B—C83—H83C109.5
C2—C1—C6124.0 (3)C82—C84—H84A109.5
C2—C1—O8118.8 (2)C82—C84—H84B109.5
C6—C1—O8117.1 (2)H84A—C84—H84B109.5
C3—C2—C1116.3 (3)C82—C84—H84C109.5
C3—C2—C7120.1 (3)H84A—C84—H84C109.5
C1—C2—C7123.5 (3)H84B—C84—H84C109.5
C4—C3—C2121.6 (3)C86—C85—O21118.7 (3)
C4—C3—H3119.2C86—C85—C90124.0 (3)
C2—C3—H3119.2O21—C85—C90117.2 (3)
C3—C4—C5120.5 (3)C85—C86—C87116.7 (3)
C3—C4—H4119.8C85—C86—C91123.1 (3)
C5—C4—H4119.8C87—C86—C91120.2 (3)
C4—C5—C6121.7 (3)C88—C87—C86121.2 (4)
C4—C5—H5119.2C88—C87—H87119.4
C6—C5—H5119.2C86—C87—H87119.4
C5—C6—C1115.9 (3)C87—C88—C89121.4 (3)
C5—C6—C10122.4 (3)C87—C88—H88119.3
C1—C6—C10121.6 (3)C89—C88—H88119.3
C2—C7—C9110.5 (3)C88—C89—C90121.0 (4)
C2—C7—C8111.9 (3)C88—C89—H89119.5
C9—C7—C8110.4 (3)C90—C89—H89119.5
C2—C7—H7107.9C89—C90—C85115.5 (3)
C9—C7—H7107.9C89—C90—C94122.9 (3)
C8—C7—H7107.9C85—C90—C94121.4 (3)
C7—C8—H8A109.5C92—C91—C86113.5 (4)
C7—C8—H8B109.5C92—C91—C93109.7 (3)
H8A—C8—H8B109.5C86—C91—C93110.7 (3)
C7—C8—H8C109.5C92—C91—H91107.5
H8A—C8—H8C109.5C86—C91—H91107.5
H8B—C8—H8C109.5C93—C91—H91107.5
C7—C9—H9A109.5C91—C92—H92A109.5
C7—C9—H9B109.5C91—C92—H92B109.5
H9A—C9—H9B109.5H92A—C92—H92B109.5
C7—C9—H9C109.5C91—C92—H92C109.5
H9A—C9—H9C109.5H92A—C92—H92C109.5
H9B—C9—H9C109.5H92B—C92—H92C109.5
C6—C10—C12113.2 (3)C91—C93—H93A109.5
C6—C10—C11110.6 (3)C91—C93—H93B109.5
C12—C10—C11110.3 (3)H93A—C93—H93B109.5
C6—C10—H10107.5C91—C93—H93C109.5
C12—C10—H10107.5H93A—C93—H93C109.5
C11—C10—H10107.5H93B—C93—H93C109.5
C10—C11—H11A109.5C90—C94—C95113.2 (3)
C10—C11—H11B109.5C90—C94—C96110.7 (3)
H11A—C11—H11B109.5C95—C94—C96109.5 (3)
C10—C11—H11C109.5C90—C94—H94107.7
H11A—C11—H11C109.5C95—C94—H94107.7
H11B—C11—H11C109.5C96—C94—H94107.7
C10—C12—H12A109.5C94—C95—H95A109.5
C10—C12—H12B109.5C94—C95—H95B109.5
H12A—C12—H12B109.5H95A—C95—H95B109.5
C10—C12—H12C109.5C94—C95—H95C109.5
H12A—C12—H12C109.5H95A—C95—H95C109.5
H12B—C12—H12C109.5H95B—C95—H95C109.5
C14—C13—C18124.7 (3)C94—C96—H96A109.5
C14—C13—O9117.3 (3)C94—C96—H96B109.5
C18—C13—O9117.6 (2)H96A—C96—H96B109.5
C13—C14—C15115.8 (3)C94—C96—H96C109.5
C13—C14—C19123.0 (2)H96A—C96—H96C109.5
C15—C14—C19121.1 (3)H96B—C96—H96C109.5
C16—C15—C14121.4 (3)C102—C97—O24119.3 (2)
C16—C15—H15119.3C102—C97—C98123.1 (3)
C14—C15—H15119.3O24—C97—C98117.6 (2)
C15—C16—C17120.6 (3)C99—C98—C97116.5 (3)
C15—C16—H16119.7C99—C98—C103121.1 (3)
C17—C16—H16119.7C97—C98—C103122.3 (2)
C16—C17—C18121.1 (3)C100—C99—C98121.5 (3)
C16—C17—H17119.4C100—C99—H99119.3
C18—C17—H17119.4C98—C99—H99119.3
C13—C18—C17116.3 (3)C99—C100—C101120.4 (3)
C13—C18—C22120.7 (2)C99—C100—H100119.8
C17—C18—C22122.9 (3)C101—C100—H100119.8
C14—C19—C21111.5 (3)C100—C101—C102121.3 (3)
C14—C19—C20111.6 (3)C100—C101—H101119.4
C21—C19—C20111.2 (3)C102—C101—H101119.4
C14—C19—H19107.4C97—C102—C101116.9 (3)
C21—C19—H19107.4C97—C102—C106122.8 (3)
C20—C19—H19107.4C101—C102—C106120.2 (3)
C19—C20—H20A109.5C98—C103—C104110.6 (3)
C19—C20—H20B109.5C98—C103—C105111.9 (3)
H20A—C20—H20B109.5C104—C103—C105110.3 (3)
C19—C20—H20C109.5C98—C103—H103108.0
H20A—C20—H20C109.5C104—C103—H103108.0
H20B—C20—H20C109.5C105—C103—H103108.0
C19—C21—H21A109.5C103—C104—H10A109.5
C19—C21—H21B109.5C103—C104—H10B109.5
H21A—C21—H21B109.5H10A—C104—H10B109.5
C19—C21—H21C109.5C103—C104—H10C109.5
H21A—C21—H21C109.5H10A—C104—H10C109.5
H21B—C21—H21C109.5H10B—C104—H10C109.5
C18—C22—C24113.8 (3)C103—C105—H10D109.5
C18—C22—C23111.1 (3)C103—C105—H10E109.5
C24—C22—C23109.7 (3)H10D—C105—H10E109.5
C18—C22—H22107.3C103—C105—H10F109.5
C24—C22—H22107.3H10D—C105—H10F109.5
C23—C22—H22107.3H10E—C105—H10F109.5
C22—C23—H23A109.5C108—C106—C102112.8 (3)
C22—C23—H23B109.5C108—C106—C107111.5 (3)
H23A—C23—H23B109.5C102—C106—C107108.6 (3)
C22—C23—H23C109.5C108—C106—H106107.9
H23A—C23—H23C109.5C102—C106—H106107.9
H23B—C23—H23C109.5C107—C106—H106107.9
C22—C24—H24A109.5C106—C107—H10G109.5
C22—C24—H24B109.5C106—C107—H10H109.5
H24A—C24—H24B109.5H10G—C107—H10H109.5
C22—C24—H24C109.5C106—C107—H10I109.5
H24A—C24—H24C109.5H10G—C107—H10I109.5
H24B—C24—H24C109.5H10H—C107—H10I109.5
C26—C25—C30123.8 (2)C106—C108—H10J109.5
C26—C25—O12118.4 (2)C106—C108—H10K109.5
C30—C25—O12117.8 (2)H10J—C108—H10K109.5
C25—C26—C27116.4 (3)C106—C108—H10L109.5
C25—C26—C31123.4 (2)H10J—C108—H10L109.5
C27—C26—C31120.2 (3)H10K—C108—H10L109.5
C28—C27—C26121.7 (3)O25—C109—C114119.1 (3)
C28—C27—H27119.1O25—C109—C110117.6 (2)
C26—C27—H27119.1C114—C109—C110123.2 (3)
C27—C28—C29119.9 (3)C111—C110—C109117.1 (3)
C27—C28—H28120.1C111—C110—C115120.7 (3)
C29—C28—H28120.1C109—C110—C115122.0 (3)
C28—C29—C30121.5 (3)C112—C111—C110121.3 (3)
C28—C29—H29119.2C112—C111—H111119.3
C30—C29—H29119.2C110—C111—H111119.3
C29—C30—C25116.6 (3)C111—C112—C113120.0 (3)
C29—C30—C34120.3 (2)C111—C112—H112120.0
C25—C30—C34123.1 (2)C113—C112—H112120.0
C26—C31—C33110.9 (2)C112—C113—C114121.6 (3)
C26—C31—C32112.3 (2)C112—C113—H113119.2
C33—C31—C32110.2 (2)C114—C113—H113119.2
C26—C31—H31107.8C113—C114—C109116.5 (3)
C33—C31—H31107.8C113—C114—C118122.4 (3)
C32—C31—H31107.8C109—C114—C118121.1 (3)
C31—C32—H32A109.5C117—C115—C110113.0 (3)
C31—C32—H32B109.5C117—C115—C116110.7 (3)
H32A—C32—H32B109.5C110—C115—C116109.6 (3)
C31—C32—H32C109.5C117—C115—H115107.8
H32A—C32—H32C109.5C110—C115—H115107.8
H32B—C32—H32C109.5C116—C115—H115107.8
C31—C33—H33A109.5C115—C116—H11D109.5
C31—C33—H33B109.5C115—C116—H11E109.5
H33A—C33—H33B109.5H11D—C116—H11E109.5
C31—C33—H33C109.5C115—C116—H11F109.5
H33A—C33—H33C109.5H11D—C116—H11F109.5
H33B—C33—H33C109.5H11E—C116—H11F109.5
C30—C34—C35112.5 (2)C115—C117—H11G109.5
C30—C34—C36110.6 (2)C115—C117—H11H109.5
C35—C34—C36109.6 (2)H11G—C117—H11H109.5
C30—C34—H34108.0C115—C117—H11I109.5
C35—C34—H34108.0H11G—C117—H11I109.5
C36—C34—H34108.0H11H—C117—H11I109.5
C34—C35—H35A109.5C114—C118—C120112.4 (3)
C34—C35—H35B109.5C114—C118—C119113.7 (3)
H35A—C35—H35B109.5C120—C118—C119108.7 (3)
C34—C35—H35C109.5C114—C118—H118107.3
H35A—C35—H35C109.5C120—C118—H118107.3
H35B—C35—H35C109.5C119—C118—H118107.3
C34—C36—H36A109.5C118—C119—H11J109.5
C34—C36—H36B109.5C118—C119—H11K109.5
H36A—C36—H36B109.5H11J—C119—H11K109.5
C34—C36—H36C109.5C118—C119—H11L109.5
H36A—C36—H36C109.5H11J—C119—H11L109.5
H36B—C36—H36C109.5H11K—C119—H11L109.5
C38—C37—C42123.8 (3)C118—C120—H12D109.5
C38—C37—O13118.2 (2)C118—C120—H12E109.5
C42—C37—O13117.8 (2)H12D—C120—H12E109.5
C37—C38—C39116.3 (3)C118—C120—H12F109.5
C37—C38—C43123.6 (3)H12D—C120—H12F109.5
C39—C38—C43120.1 (3)H12E—C120—H12F109.5
C40—C39—C38121.7 (3)C122—C121—H21D109.5
C40—C39—H39119.1C122—C121—H21E109.5
C38—C39—H39119.1H21D—C121—H21E109.5
C41—C40—C39120.0 (3)C122—C121—H21F109.5
C41—C40—H40120.0H21D—C121—H21F109.5
C39—C40—H40120.0H21E—C121—H21F109.5
C40—C41—C42121.2 (3)C121—C122—C123114.5 (4)
C40—C41—H41119.4C121—C122—H22D108.6
C42—C41—H41119.4C123—C122—H22D108.6
C37—C42—C41116.9 (3)C121—C122—H22E108.6
C37—C42—C46123.3 (2)C123—C122—H22E108.6
C41—C42—C46119.7 (3)H22D—C122—H22E107.6
C38—C43—C45112.1 (3)C124—C123—C122112.8 (3)
C38—C43—C44110.5 (3)C124—C123—H23D109.0
C45—C43—C44110.0 (3)C122—C123—H23D109.0
C38—C43—H43108.0C124—C123—H23E109.0
C45—C43—H43108.0C122—C123—H23E109.0
C44—C43—H43108.0H23D—C123—H23E107.8
C43—C44—H44A109.5C123—C124—C125112.8 (3)
C43—C44—H44B109.5C123—C124—H24D109.0
H44A—C44—H44B109.5C125—C124—H24D109.0
C43—C44—H44C109.5C123—C124—H24E109.0
H44A—C44—H44C109.5C125—C124—H24E109.0
H44B—C44—H44C109.5H24D—C124—H24E107.8
C43—C45—H45A109.5C124—C125—C126115.0 (3)
C43—C45—H45B109.5C124—C125—H25D108.5
H45A—C45—H45B109.5C126—C125—H25D108.5
C43—C45—H45C109.5C124—C125—H25E108.5
H45A—C45—H45C109.5C126—C125—H25E108.5
H45B—C45—H45C109.5H25D—C125—H25E107.5
C42—C46—C47111.4 (2)C127—C126—C125109.7 (4)
C42—C46—C48111.3 (2)C127—C126—H26D109.7
C47—C46—C48110.8 (3)C125—C126—H26D109.7
C42—C46—H46107.7C127—C126—H26E109.7
C47—C46—H46107.7C125—C126—H26E109.7
C48—C46—H46107.7H26D—C126—H26E108.2
C46—C47—H47A109.5C126—C127—H27D109.5
C46—C47—H47B109.5C126—C127—H27E109.5
H47A—C47—H47B109.5H27D—C127—H27E109.5
C46—C47—H47C109.5C126—C127—H27F109.5
H47A—C47—H47C109.5H27D—C127—H27F109.5
H47B—C47—H47C109.5H27E—C127—H27F109.5
C46—C48—H48A109.5C129—C128—H28D109.5
C46—C48—H48B109.5C129—C128—H28E109.5
H48A—C48—H48B109.5H28D—C128—H28E109.5
C46—C48—H48C109.5C129—C128—H28F109.5
H48A—C48—H48C109.5H28D—C128—H28F109.5
H48B—C48—H48C109.5H28E—C128—H28F109.5
C54—C49—O16119.2 (2)C128—C129—C130117.4 (5)
C54—C49—C50123.3 (3)C128—C129—H29D107.9
O16—C49—C50117.3 (3)C130—C129—H29D107.9
C51—C50—C49116.9 (3)C128—C129—H29E107.9
C51—C50—C55121.1 (3)C130—C129—H29E107.9
C49—C50—C55122.0 (3)H29D—C129—H29E107.2
C52—C51—C50121.2 (3)C131—C130—C129117.6 (5)
C52—C51—H51119.4C131—C130—H30D107.9
C50—C51—H51119.4C129—C130—H30D107.9
C51—C52—C53120.7 (3)C131—C130—H30E107.9
C51—C52—H52119.7C129—C130—H30E107.9
C53—C52—H52119.7H30D—C130—H30E107.2
C52—C53—C54121.0 (3)C130—C131—C132114.6 (5)
C52—C53—H53119.5C130—C131—H31D108.6
C54—C53—H53119.5C132—C131—H31D108.6
C53—C54—C49116.9 (3)C130—C131—H31E108.6
C53—C54—C58120.2 (3)C132—C131—H31E108.6
C49—C54—C58122.8 (3)H31D—C131—H31E107.6
C56—C55—C50111.2 (3)C133—C132—C131113.9 (4)
C56—C55—C57110.2 (3)C133—C132—H32D108.8
C50—C55—C57112.3 (3)C131—C132—H32D108.8
C56—C55—H55107.7C133—C132—H32E108.8
C50—C55—H55107.7C131—C132—H32E108.8
C57—C55—H55107.7H32D—C132—H32E107.7
C55—C56—H56A109.5C132—C133—C134112.7 (5)
C55—C56—H56B109.5C132—C133—H33D109.0
H56A—C56—H56B109.5C134—C133—H33D109.0
C55—C56—H56C109.5C132—C133—H33E109.0
H56A—C56—H56C109.5C134—C133—H33E109.0
H56B—C56—H56C109.5H33D—C133—H33E107.8
C55—C57—H57A109.5C133—C134—H34D109.5
C55—C57—H57B109.5C133—C134—H34E109.5
H57A—C57—H57B109.5H34D—C134—H34E109.5
C55—C57—H57C109.5C133—C134—H34F109.5
H57A—C57—H57C109.5H34D—C134—H34F109.5
H57B—C57—H57C109.5H34E—C134—H34F109.5
C54—C58—C60112.9 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1···O230.81 (2)1.99 (2)2.789 (3)167 (3)
O2—H2A···O220.851.882.728 (3)180
O3—H3A···O220.851.852.704 (3)180
O4—H4B···O230.851.802.567 (3)148
Selected bond lengths (Å) in (1) and (2). top
(1)(2)
Ln—µ-OHLa1—O12.321 (3)Nd1—O12.324 (2)
La2—O12.348 (3)Nd2—O12.315 (2)
Ln—OH2La1—O22.591 (3)Nd1—O22.491 (2)
La1—O32.580 (3)Nd1—O32.517 (2)
Nd2—O42.473 (2)
Nd2—O52.542 (2)
Ln—Oterminal (κ2O,O')La1—O42.548 (3)Nd1—O62.477 (2)
La1—O52.596 (3)Nd1—O72.456 (2)
La2—O162.481 (3)Nd2—O182.496 (2)
La2—O172.575 (3)Nd2—O192.5111 (19)
Ln—Oterminal (κ1O,O')La2—O202.399 (3)
Ln—Obridging2-κ1O:κ1O')La1—O82.425 (3)Nd1—O102.3632 (19)
La2—O92.430 (3)Nd2—O112.3649 (19)
La1—O122.424 (3)Nd1—O142.3641 (19)
La2—O132.404 (3)Nd2—O152.3566 (19)
Selected hydrogen-bond parameters (Å, °) top
D—H···AD—HH···ADAD—H···A
(1)O1—H1···O210.84 (2)2.00 (2)2.828 (4)169 (7)
Ln = LaO3—H3B···O210.851.832.668 (4)167.0
(2)O1—H1···O230.810 (17)1.993 (18)2.789 (3)167 (3)
Ln = NdO2—H2A···O220.851.882.728 (3)179.7
O3—H3A···O220.851.852.704 (3)179.8
O4—H4B···O230.851.802.567 (3)148.4
Catalytic activity of (2) and (3) in butadiene and isoprene polymerization reactions top
Polymerization conditions: [Nd]/[monomer] = 1:10000, 323 K, hexane, 30 min reaction time. Catalytic system (A): 0.5 (1)/30 iBu3Al/1.7 Et3Al2Cl2/20 piperylene. Catalytic system (B): 1.0 (3)/30 iBu3Al/1.7 Et3Al2Cl2/20 isoprene. Catalytic system (C): 1.0 (3)/30 iBu3Al/1.7 Et3Al2Cl2/20 piperylene. [Nd] is equal in all cases.
EntryPrecatalystCatalytic systemMonomerYield (%)1,4-cis units (%)Mn (× 10-3)*PDI*
1(2)(A)Butadiene6298.23483.78
2(2)(A)Isoprene2795.01877.48
3**(3)(B)Butadiene8998.33193.19
4**(3)(B)Isoprene7995.55173.55
5(3)(C)Butadiene10098.04005.21
6(3)(C)Isoprene8795.05963.74
Notes: (*) Mn and polydispersity index (PDI) were determined from the SEC (size-exclusion chromatography) measurments. (**) Previously published data (Nifant'ev et al., 2014).
 

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