Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618006666/jx3012sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229618006666/jx3012Lasup2.hkl | |
Chemdraw file https://doi.org/10.1107/S2053229618006666/jx3012Lasup4.cdx | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229618006666/jx3012Ndsup3.hkl | |
Chemdraw file https://doi.org/10.1107/S2053229618006666/jx3012Ndsup5.cdx | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2053229618006666/jx3012sup6.pdf |
CCDC references: 1840653; 1840652
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).
[La2(C24H34O4P)5(OH)(H2O)2]·2C6H14 | F(000) = 5472 |
Mr = 2590.60 | Dx = 1.248 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 27.4921 (13) Å | Cell parameters from 9651 reflections |
b = 16.9467 (8) Å | θ = 2.2–28.7° |
c = 30.9090 (15) Å | µ = 0.73 mm−1 |
β = 106.801 (1)° | T = 150 K |
V = 13785.8 (11) Å3 | Block, colourless |
Z = 4 | 0.35 × 0.10 × 0.06 mm |
Bruker SMART APEXII diffractometer | 27062 independent reflections |
Radiation source: fine-focus sealed tube | 19127 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.092 |
ω scans | θmax = 26.0°, θmin = 1.2° |
Absorption correction: multi-scan (SADABS; Bruker, 2008) | h = −33→33 |
Tmin = 0.784, Tmax = 0.957 | k = −20→20 |
99392 measured reflections | l = −38→38 |
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)] = 0.053 | Hydrogen site location: mixed |
wR(F2) = 0.151 | H 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 parameters | Δρmax = 1.44 e Å−3 |
44 restraints | Δρmin = −0.70 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | ||
La1 | 0.56036 (2) | 0.62733 (2) | 0.24914 (2) | 0.02166 (8) | |
La2 | 0.46233 (2) | 0.83591 (2) | 0.22842 (2) | 0.02095 (8) | |
P1 | 0.64630 (4) | 0.50396 (7) | 0.25704 (4) | 0.0224 (3) | |
P2 | 0.58277 (4) | 0.81172 (7) | 0.31972 (4) | 0.0213 (2) | |
P3 | 0.45155 (5) | 0.65504 (7) | 0.29531 (4) | 0.0250 (3) | |
P4 | 0.37206 (5) | 0.94785 (7) | 0.19420 (4) | 0.0272 (3) | |
P5 | 0.45963 (5) | 0.80281 (7) | 0.10825 (4) | 0.0245 (3) | |
O1 | 0.50916 (13) | 0.72996 (19) | 0.21207 (11) | 0.0307 (8) | |
H1 | 0.500 (3) | 0.734 (4) | 0.1838 (7) | 0.09 (3)* | |
O2 | 0.49152 (13) | 0.5327 (2) | 0.20150 (12) | 0.0412 (9) | |
H2A | 0.499699 | 0.486732 | 0.194978 | 0.049* | |
H2B | 0.460709 | 0.547532 | 0.192428 | 0.049* | |
O3 | 0.55528 (13) | 0.6238 (2) | 0.16448 (11) | 0.0408 (9) | |
H3A | 0.575118 | 0.593923 | 0.155364 | 0.049* | |
H3B | 0.533828 | 0.652513 | 0.145744 | 0.049* | |
O4 | 0.64612 (11) | 0.58652 (17) | 0.24018 (10) | 0.0240 (7) | |
O5 | 0.60043 (11) | 0.48940 (17) | 0.27256 (10) | 0.0265 (7) | |
O6 | 0.69811 (12) | 0.48329 (18) | 0.29420 (10) | 0.0275 (7) | |
O7 | 0.65247 (12) | 0.44106 (17) | 0.22027 (10) | 0.0279 (7) | |
O8 | 0.59240 (12) | 0.73216 (17) | 0.30332 (10) | 0.0259 (7) | |
O9 | 0.53934 (11) | 0.85729 (17) | 0.28997 (10) | 0.0231 (7) | |
O10 | 0.63260 (11) | 0.86376 (17) | 0.33163 (10) | 0.0236 (7) | |
O11 | 0.57662 (11) | 0.79617 (17) | 0.36867 (10) | 0.0248 (7) | |
O12 | 0.49654 (12) | 0.61300 (17) | 0.28874 (11) | 0.0280 (7) | |
O13 | 0.43941 (12) | 0.73326 (18) | 0.27252 (10) | 0.0285 (7) | |
O14 | 0.40384 (11) | 0.59786 (18) | 0.28218 (10) | 0.0267 (7) | |
O15 | 0.45647 (12) | 0.67189 (18) | 0.34647 (11) | 0.0307 (8) | |
O16 | 0.36954 (12) | 0.86155 (18) | 0.20431 (12) | 0.0311 (8) | |
O17 | 0.42554 (12) | 0.97636 (17) | 0.21375 (10) | 0.0275 (7) | |
O18 | 0.33044 (12) | 0.99802 (19) | 0.20872 (11) | 0.0341 (8) | |
O19 | 0.35434 (12) | 0.96193 (19) | 0.14160 (11) | 0.0334 (8) | |
O20 | 0.45150 (12) | 0.84331 (18) | 0.14869 (10) | 0.0276 (7) | |
O21 | 0.48692 (12) | 0.72632 (18) | 0.11687 (10) | 0.0284 (7) | |
O22 | 0.48610 (12) | 0.86082 (18) | 0.08167 (10) | 0.0273 (7) | |
O23 | 0.40441 (12) | 0.79609 (18) | 0.07332 (10) | 0.0275 (7) | |
C1 | 0.70120 (18) | 0.4760 (3) | 0.34076 (16) | 0.0328 (11) | |
C2 | 0.6906 (2) | 0.4030 (3) | 0.35619 (19) | 0.0427 (14) | |
C3 | 0.6974 (2) | 0.3969 (4) | 0.4025 (2) | 0.0594 (18) | |
H3 | 0.691438 | 0.347812 | 0.414919 | 0.071* | |
C4 | 0.7127 (2) | 0.4605 (5) | 0.4304 (2) | 0.0640 (19) | |
H4 | 0.716578 | 0.455123 | 0.461837 | 0.077* | |
C5 | 0.7224 (2) | 0.5317 (4) | 0.41380 (18) | 0.0484 (15) | |
H5 | 0.732242 | 0.575229 | 0.433788 | 0.058* | |
C6 | 0.71808 (18) | 0.5416 (3) | 0.36801 (16) | 0.0329 (12) | |
C7 | 0.6738 (2) | 0.3324 (3) | 0.3255 (2) | 0.0468 (14) | |
H7 | 0.669959 | 0.349950 | 0.293802 | 0.056* | |
C8 | 0.7146 (2) | 0.2674 (3) | 0.3371 (2) | 0.0589 (17) | |
H8A | 0.746510 | 0.288112 | 0.333470 | 0.088* | |
H8B | 0.703357 | 0.222355 | 0.316828 | 0.088* | |
H8C | 0.720071 | 0.250423 | 0.368468 | 0.088* | |
C9 | 0.6220 (2) | 0.3014 (4) | 0.3275 (2) | 0.0579 (17) | |
H9A | 0.596975 | 0.344107 | 0.319870 | 0.087* | |
H9B | 0.624993 | 0.282316 | 0.358119 | 0.087* | |
H9C | 0.611128 | 0.258045 | 0.305930 | 0.087* | |
C10 | 0.7334 (2) | 0.6168 (3) | 0.34978 (16) | 0.0358 (12) | |
H10 | 0.709169 | 0.625933 | 0.319163 | 0.043* | |
C11 | 0.7861 (2) | 0.6055 (3) | 0.34385 (19) | 0.0417 (13) | |
H11A | 0.785617 | 0.560501 | 0.323774 | 0.063* | |
H11B | 0.810703 | 0.595337 | 0.373347 | 0.063* | |
H11C | 0.796012 | 0.653231 | 0.330626 | 0.063* | |
C12 | 0.7321 (3) | 0.6902 (4) | 0.3787 (2) | 0.0575 (17) | |
H12A | 0.698159 | 0.695902 | 0.382545 | 0.086* | |
H12B | 0.740258 | 0.737142 | 0.363628 | 0.086* | |
H12C | 0.757188 | 0.684278 | 0.408389 | 0.086* | |
C13 | 0.61941 (17) | 0.4442 (3) | 0.17608 (15) | 0.0261 (10) | |
C14 | 0.57601 (19) | 0.3968 (3) | 0.16609 (18) | 0.0347 (12) | |
C15 | 0.5433 (2) | 0.4020 (3) | 0.12237 (19) | 0.0434 (14) | |
H15 | 0.513192 | 0.371066 | 0.114352 | 0.052* | |
C16 | 0.5536 (2) | 0.4511 (3) | 0.09031 (19) | 0.0414 (13) | |
H16 | 0.529884 | 0.455865 | 0.061183 | 0.050* | |
C17 | 0.5984 (2) | 0.4929 (3) | 0.10099 (17) | 0.0360 (12) | |
H17 | 0.606157 | 0.524401 | 0.078444 | 0.043* | |
C18 | 0.63272 (18) | 0.4899 (3) | 0.14420 (16) | 0.0272 (10) | |
C19 | 0.5687 (2) | 0.3357 (3) | 0.1999 (2) | 0.0419 (13) | |
H19 | 0.578223 | 0.361011 | 0.230415 | 0.050* | |
C20 | 0.6052 (2) | 0.2665 (3) | 0.2017 (2) | 0.0554 (17) | |
H20A | 0.640075 | 0.286432 | 0.208345 | 0.083* | |
H20B | 0.595989 | 0.239300 | 0.172439 | 0.083* | |
H20C | 0.602962 | 0.229463 | 0.225382 | 0.083* | |
C21 | 0.5140 (2) | 0.3055 (4) | 0.1901 (2) | 0.0638 (18) | |
H21A | 0.491109 | 0.350076 | 0.189440 | 0.096* | |
H21B | 0.511849 | 0.268353 | 0.213776 | 0.096* | |
H21C | 0.504030 | 0.278648 | 0.160731 | 0.096* | |
C22 | 0.68367 (19) | 0.5313 (3) | 0.15395 (17) | 0.0349 (12) | |
H22 | 0.700898 | 0.527166 | 0.187131 | 0.042* | |
C23 | 0.6794 (2) | 0.6186 (3) | 0.1413 (2) | 0.0510 (15) | |
H23A | 0.658707 | 0.645586 | 0.157817 | 0.076* | |
H23B | 0.663377 | 0.624073 | 0.108761 | 0.076* | |
H23C | 0.713404 | 0.642128 | 0.149340 | 0.076* | |
C24 | 0.7169 (2) | 0.4881 (4) | 0.1289 (2) | 0.0507 (15) | |
H24A | 0.720757 | 0.432765 | 0.138410 | 0.076* | |
H24B | 0.750355 | 0.513267 | 0.136145 | 0.076* | |
H24C | 0.700558 | 0.490985 | 0.096258 | 0.076* | |
C25 | 0.64641 (16) | 0.9229 (3) | 0.30516 (15) | 0.0238 (10) | |
C26 | 0.63452 (18) | 1.0015 (3) | 0.31133 (16) | 0.0287 (11) | |
C27 | 0.6534 (2) | 1.0587 (3) | 0.28787 (17) | 0.0355 (12) | |
H27 | 0.645620 | 1.112635 | 0.291010 | 0.043* | |
C28 | 0.6828 (2) | 1.0391 (3) | 0.26044 (17) | 0.0356 (12) | |
H28 | 0.695267 | 1.079058 | 0.244912 | 0.043* | |
C29 | 0.69415 (19) | 0.9606 (3) | 0.25554 (17) | 0.0350 (12) | |
H29 | 0.714782 | 0.947414 | 0.236691 | 0.042* | |
C30 | 0.67613 (18) | 0.9008 (3) | 0.27750 (15) | 0.0284 (11) | |
C31 | 0.6033 (2) | 1.0264 (3) | 0.34230 (17) | 0.0334 (12) | |
H31 | 0.592789 | 0.977801 | 0.355618 | 0.040* | |
C32 | 0.6356 (2) | 1.0776 (3) | 0.38118 (18) | 0.0459 (14) | |
H32A | 0.666068 | 1.048322 | 0.397588 | 0.069* | |
H32B | 0.615677 | 1.090818 | 0.401862 | 0.069* | |
H32C | 0.645550 | 1.126227 | 0.368838 | 0.069* | |
C33 | 0.5556 (2) | 1.0705 (3) | 0.3166 (2) | 0.0463 (14) | |
H33A | 0.536014 | 1.037977 | 0.291304 | 0.069* | |
H33B | 0.565076 | 1.120154 | 0.304967 | 0.069* | |
H33C | 0.534897 | 1.081687 | 0.336902 | 0.069* | |
C34 | 0.68773 (18) | 0.8144 (3) | 0.26970 (17) | 0.0321 (11) | |
H34 | 0.680242 | 0.782325 | 0.294163 | 0.039* | |
C35 | 0.7439 (2) | 0.8020 (4) | 0.2727 (2) | 0.0566 (17) | |
H35A | 0.750413 | 0.745615 | 0.270093 | 0.085* | |
H35B | 0.765218 | 0.821694 | 0.301862 | 0.085* | |
H35C | 0.751962 | 0.830789 | 0.248170 | 0.085* | |
C36 | 0.6532 (2) | 0.7852 (3) | 0.22475 (18) | 0.0484 (15) | |
H36A | 0.617624 | 0.791773 | 0.224280 | 0.073* | |
H36B | 0.660031 | 0.729264 | 0.220961 | 0.073* | |
H36C | 0.659662 | 0.815737 | 0.200062 | 0.073* | |
C37 | 0.57535 (18) | 0.8570 (3) | 0.39997 (15) | 0.0257 (10) | |
C38 | 0.52899 (19) | 0.8918 (3) | 0.39819 (16) | 0.0302 (11) | |
C39 | 0.5293 (2) | 0.9517 (3) | 0.42910 (19) | 0.0427 (13) | |
H39 | 0.498337 | 0.977379 | 0.428433 | 0.051* | |
C40 | 0.5738 (2) | 0.9744 (3) | 0.4607 (2) | 0.0496 (15) | |
H40 | 0.573776 | 1.017252 | 0.480562 | 0.060* | |
C41 | 0.6181 (2) | 0.9344 (3) | 0.46326 (17) | 0.0393 (13) | |
H41 | 0.648010 | 0.947901 | 0.486485 | 0.047* | |
C42 | 0.62060 (19) | 0.8751 (3) | 0.43307 (15) | 0.0290 (11) | |
C43 | 0.47873 (18) | 0.8655 (3) | 0.36588 (17) | 0.0330 (11) | |
H43 | 0.485703 | 0.819619 | 0.348242 | 0.040* | |
C44 | 0.4420 (2) | 0.8376 (3) | 0.3920 (2) | 0.0463 (14) | |
H44A | 0.457911 | 0.795139 | 0.412803 | 0.069* | |
H44B | 0.410607 | 0.818130 | 0.370651 | 0.069* | |
H44C | 0.434049 | 0.881869 | 0.409251 | 0.069* | |
C45 | 0.4535 (2) | 0.9298 (3) | 0.33229 (19) | 0.0429 (13) | |
H45A | 0.476907 | 0.946987 | 0.315516 | 0.064* | |
H45B | 0.444970 | 0.974768 | 0.348648 | 0.064* | |
H45C | 0.422428 | 0.908876 | 0.311117 | 0.064* | |
C46 | 0.67028 (19) | 0.8314 (3) | 0.43758 (16) | 0.0332 (12) | |
H46 | 0.663558 | 0.790440 | 0.413276 | 0.040* | |
C47 | 0.7116 (2) | 0.8858 (3) | 0.43096 (19) | 0.0417 (13) | |
H47A | 0.699207 | 0.913159 | 0.401897 | 0.062* | |
H47B | 0.741749 | 0.854653 | 0.431262 | 0.062* | |
H47C | 0.720550 | 0.924739 | 0.455448 | 0.062* | |
C48 | 0.6889 (2) | 0.7890 (4) | 0.48281 (19) | 0.0531 (16) | |
H48A | 0.661951 | 0.754413 | 0.486844 | 0.080* | |
H48B | 0.697744 | 0.827951 | 0.507281 | 0.080* | |
H48C | 0.718907 | 0.757361 | 0.483428 | 0.080* | |
C49 | 0.39398 (17) | 0.5414 (3) | 0.24746 (16) | 0.0283 (11) | |
C50 | 0.41312 (19) | 0.4649 (3) | 0.25749 (18) | 0.0332 (12) | |
C51 | 0.4006 (2) | 0.4104 (3) | 0.22271 (19) | 0.0413 (13) | |
H51 | 0.413089 | 0.358027 | 0.228362 | 0.050* | |
C52 | 0.3705 (2) | 0.4299 (3) | 0.1802 (2) | 0.0450 (14) | |
H52 | 0.362639 | 0.391442 | 0.156795 | 0.054* | |
C53 | 0.3519 (2) | 0.5055 (3) | 0.17176 (18) | 0.0392 (13) | |
H53 | 0.331003 | 0.518361 | 0.142331 | 0.047* | |
C54 | 0.36261 (18) | 0.5637 (3) | 0.20502 (17) | 0.0303 (11) | |
C55 | 0.44425 (19) | 0.4406 (3) | 0.30459 (18) | 0.0367 (12) | |
H55 | 0.456869 | 0.489863 | 0.322018 | 0.044* | |
C56 | 0.4113 (2) | 0.3972 (3) | 0.32885 (19) | 0.0467 (14) | |
H56A | 0.382540 | 0.430685 | 0.329658 | 0.070* | |
H56B | 0.431578 | 0.384912 | 0.359799 | 0.070* | |
H56C | 0.398698 | 0.348163 | 0.312733 | 0.070* | |
C57 | 0.4904 (2) | 0.3917 (3) | 0.3040 (2) | 0.0504 (15) | |
H57A | 0.509313 | 0.418747 | 0.285897 | 0.076* | |
H57B | 0.479327 | 0.339836 | 0.290713 | 0.076* | |
H57C | 0.512425 | 0.384873 | 0.334954 | 0.076* | |
C58 | 0.3421 (2) | 0.6472 (3) | 0.19435 (18) | 0.0366 (12) | |
H58 | 0.353389 | 0.678839 | 0.222823 | 0.044* | |
C59 | 0.3651 (2) | 0.6845 (3) | 0.15999 (19) | 0.0487 (15) | |
H59A | 0.402196 | 0.683515 | 0.171671 | 0.073* | |
H59B | 0.353429 | 0.739298 | 0.154552 | 0.073* | |
H59C | 0.354296 | 0.654865 | 0.131599 | 0.073* | |
C60 | 0.2840 (2) | 0.6477 (4) | 0.1786 (3) | 0.0636 (19) | |
H60A | 0.271003 | 0.621856 | 0.201364 | 0.095* | |
H60B | 0.271995 | 0.619227 | 0.149871 | 0.095* | |
H60C | 0.271800 | 0.702290 | 0.174451 | 0.095* | |
C61 | 0.4526 (2) | 0.6140 (3) | 0.37823 (16) | 0.0351 (12) | |
C62 | 0.4051 (2) | 0.6010 (3) | 0.38402 (17) | 0.0400 (13) | |
C63 | 0.4026 (3) | 0.5434 (4) | 0.4159 (2) | 0.0585 (18) | |
H63 | 0.370956 | 0.530990 | 0.420926 | 0.070* | |
C64 | 0.4468 (3) | 0.5042 (4) | 0.4401 (2) | 0.065 (2) | |
H64 | 0.444684 | 0.464559 | 0.461201 | 0.079* | |
C65 | 0.4939 (3) | 0.5217 (4) | 0.4341 (2) | 0.0588 (18) | |
H65 | 0.523403 | 0.494703 | 0.451405 | 0.071* | |
C66 | 0.4979 (2) | 0.5776 (3) | 0.40356 (18) | 0.0465 (15) | |
C67 | 0.3576 (2) | 0.6469 (3) | 0.3592 (2) | 0.0455 (14) | |
H67 | 0.367024 | 0.682916 | 0.337250 | 0.055* | |
C68 | 0.3149 (2) | 0.5937 (4) | 0.3323 (2) | 0.0532 (16) | |
H68A | 0.327102 | 0.561481 | 0.311264 | 0.080* | |
H68B | 0.286241 | 0.626191 | 0.315300 | 0.080* | |
H68C | 0.303799 | 0.559160 | 0.353079 | 0.080* | |
C69 | 0.3389 (3) | 0.6987 (4) | 0.3922 (2) | 0.0595 (18) | |
H69A | 0.310561 | 0.731731 | 0.375088 | 0.089* | |
H69B | 0.366727 | 0.732526 | 0.409362 | 0.089* | |
H69C | 0.327495 | 0.664898 | 0.413059 | 0.089* | |
C70 | 0.5499 (2) | 0.5994 (4) | 0.3989 (2) | 0.0516 (16) | |
H70 | 0.543874 | 0.641191 | 0.375048 | 0.062* | |
C71 | 0.5828 (3) | 0.6366 (5) | 0.4420 (2) | 0.091 (3) | |
H71A | 0.563748 | 0.678559 | 0.451660 | 0.136* | |
H71B | 0.613385 | 0.658892 | 0.436527 | 0.136* | |
H71C | 0.592600 | 0.596311 | 0.465683 | 0.136* | |
C72 | 0.5765 (3) | 0.5313 (4) | 0.3825 (3) | 0.079 (2) | |
H72A | 0.606963 | 0.551056 | 0.375678 | 0.118* | |
H72B | 0.553382 | 0.508108 | 0.355212 | 0.118* | |
H72C | 0.586263 | 0.490953 | 0.406190 | 0.118* | |
C73 | 0.3329 (2) | 1.0085 (3) | 0.25479 (18) | 0.0368 (12) | |
C74 | 0.3559 (2) | 1.0761 (3) | 0.2760 (2) | 0.0478 (15) | |
C75 | 0.3564 (3) | 1.0865 (4) | 0.3205 (2) | 0.0663 (19) | |
H75 | 0.371854 | 1.132608 | 0.335992 | 0.080* | |
C76 | 0.3353 (3) | 1.0326 (5) | 0.3432 (2) | 0.069 (2) | |
H76 | 0.337073 | 1.040549 | 0.373993 | 0.083* | |
C77 | 0.3116 (2) | 0.9670 (4) | 0.3203 (2) | 0.0577 (17) | |
H77 | 0.296209 | 0.930391 | 0.335537 | 0.069* | |
C78 | 0.3097 (2) | 0.9527 (3) | 0.27511 (19) | 0.0430 (14) | |
C79 | 0.3755 (3) | 1.1388 (3) | 0.2512 (3) | 0.0634 (19) | |
H79 | 0.377081 | 1.115533 | 0.221875 | 0.076* | |
C80 | 0.3400 (3) | 1.2070 (4) | 0.2404 (3) | 0.104 (3) | |
H80A | 0.305371 | 1.187958 | 0.226147 | 0.156* | |
H80B | 0.350140 | 1.242813 | 0.219684 | 0.156* | |
H80C | 0.340926 | 1.235263 | 0.268326 | 0.156* | |
C81 | 0.4281 (3) | 1.1674 (5) | 0.2759 (4) | 0.104 (3) | |
H81A | 0.452481 | 1.124274 | 0.278246 | 0.156* | |
H81B | 0.428737 | 1.184889 | 0.306311 | 0.156* | |
H81C | 0.437229 | 1.211512 | 0.259348 | 0.156* | |
C82 | 0.2807 (2) | 0.8824 (3) | 0.2503 (2) | 0.0476 (15) | |
H82 | 0.285724 | 0.880504 | 0.219536 | 0.057* | |
C83 | 0.2999 (3) | 0.8052 (4) | 0.2741 (2) | 0.069 (2) | |
H83A | 0.336495 | 0.800484 | 0.278208 | 0.104* | |
H83B | 0.282185 | 0.760933 | 0.255761 | 0.104* | |
H83C | 0.293447 | 0.804266 | 0.303649 | 0.104* | |
C84 | 0.2238 (3) | 0.8934 (4) | 0.2444 (3) | 0.087 (3) | |
H84A | 0.204558 | 0.851967 | 0.224535 | 0.131* | |
H84B | 0.212944 | 0.945177 | 0.230936 | 0.131* | |
H84C | 0.217383 | 0.890035 | 0.273939 | 0.131* | |
C85 | 0.31338 (19) | 1.0046 (3) | 0.11373 (16) | 0.0344 (12) | |
C86 | 0.3225 (2) | 1.0827 (3) | 0.10365 (18) | 0.0431 (14) | |
C87 | 0.2832 (2) | 1.1213 (4) | 0.07222 (19) | 0.0507 (16) | |
H87 | 0.287601 | 1.174554 | 0.064566 | 0.061* | |
C88 | 0.2385 (2) | 1.0837 (4) | 0.05217 (18) | 0.0530 (17) | |
H88 | 0.212486 | 1.110981 | 0.030368 | 0.064* | |
C89 | 0.2305 (2) | 1.0071 (4) | 0.06290 (17) | 0.0452 (15) | |
H89 | 0.198837 | 0.982436 | 0.048768 | 0.054* | |
C90 | 0.2686 (2) | 0.9648 (3) | 0.09464 (18) | 0.0395 (13) | |
C91 | 0.3739 (2) | 1.1213 (3) | 0.1244 (2) | 0.0515 (16) | |
H91 | 0.387363 | 1.101564 | 0.156113 | 0.062* | |
C92 | 0.4108 (3) | 1.0967 (5) | 0.0987 (3) | 0.080 (2) | |
H92A | 0.412030 | 1.039027 | 0.097364 | 0.120* | |
H92B | 0.444682 | 1.117199 | 0.114170 | 0.120* | |
H92C | 0.399441 | 1.118119 | 0.067949 | 0.120* | |
C93 | 0.3704 (3) | 1.2115 (4) | 0.1263 (3) | 0.100 (3) | |
H93A | 0.403192 | 1.232912 | 0.144087 | 0.150* | |
H93B | 0.344078 | 1.226255 | 0.140458 | 0.150* | |
H93C | 0.361700 | 1.232956 | 0.095571 | 0.150* | |
C94 | 0.2613 (2) | 0.8797 (3) | 0.1059 (2) | 0.0483 (15) | |
H94 | 0.284607 | 0.868932 | 0.136756 | 0.058* | |
C95 | 0.2773 (3) | 0.8266 (4) | 0.0730 (2) | 0.070 (2) | |
H95A | 0.313410 | 0.834962 | 0.075973 | 0.105* | |
H95B | 0.257119 | 0.839167 | 0.042058 | 0.105* | |
H95C | 0.271754 | 0.771352 | 0.079628 | 0.105* | |
C96 | 0.2075 (3) | 0.8607 (5) | 0.1068 (4) | 0.099 (3) | |
H96A | 0.206638 | 0.807573 | 0.119077 | 0.148* | |
H96B | 0.184432 | 0.863019 | 0.075964 | 0.148* | |
H96C | 0.196719 | 0.899197 | 0.125790 | 0.148* | |
C97 | 0.53916 (18) | 0.8668 (3) | 0.08904 (15) | 0.0273 (10) | |
C98 | 0.56536 (18) | 0.9240 (3) | 0.11901 (16) | 0.0312 (11) | |
C99 | 0.6169 (2) | 0.9309 (3) | 0.12496 (17) | 0.0405 (13) | |
H99 | 0.635938 | 0.968302 | 0.145985 | 0.049* | |
C100 | 0.6413 (2) | 0.8844 (4) | 0.1009 (2) | 0.0475 (15) | |
H100 | 0.676850 | 0.889888 | 0.105596 | 0.057* | |
C101 | 0.6137 (2) | 0.8295 (3) | 0.06988 (19) | 0.0432 (14) | |
H101 | 0.630489 | 0.798594 | 0.052946 | 0.052* | |
C102 | 0.5618 (2) | 0.8193 (3) | 0.06328 (17) | 0.0347 (12) | |
C103 | 0.5390 (2) | 0.9770 (3) | 0.14521 (16) | 0.0349 (12) | |
H103 | 0.501529 | 0.971389 | 0.131190 | 0.042* | |
C104 | 0.5508 (2) | 0.9520 (3) | 0.19445 (17) | 0.0412 (13) | |
H10A | 0.545455 | 0.895046 | 0.196077 | 0.062* | |
H10B | 0.528274 | 0.980161 | 0.208658 | 0.062* | |
H10C | 0.586224 | 0.964769 | 0.210342 | 0.062* | |
C105 | 0.5524 (2) | 1.0639 (3) | 0.1423 (2) | 0.0525 (16) | |
H10D | 0.542805 | 1.080327 | 0.110545 | 0.079* | |
H10E | 0.589071 | 1.071192 | 0.155662 | 0.079* | |
H10F | 0.534012 | 1.095920 | 0.158797 | 0.079* | |
C106 | 0.5312 (2) | 0.7622 (3) | 0.02790 (17) | 0.0384 (12) | |
H106 | 0.495731 | 0.761592 | 0.030271 | 0.046* | |
C107 | 0.5525 (3) | 0.6772 (3) | 0.0370 (2) | 0.0556 (17) | |
H10G | 0.553447 | 0.661343 | 0.067685 | 0.083* | |
H10H | 0.586958 | 0.675585 | 0.033809 | 0.083* | |
H10I | 0.530594 | 0.640981 | 0.015147 | 0.083* | |
C108 | 0.5287 (3) | 0.7891 (4) | −0.01996 (18) | 0.0547 (16) | |
H10J | 0.512285 | 0.840866 | −0.025788 | 0.082* | |
H10K | 0.509099 | 0.750769 | −0.041877 | 0.082* | |
H10L | 0.563230 | 0.792768 | −0.022866 | 0.082* | |
C109 | 0.39660 (18) | 0.7787 (3) | 0.02724 (15) | 0.0305 (11) | |
C110 | 0.39237 (19) | 0.8414 (3) | −0.00278 (16) | 0.0383 (13) | |
C111 | 0.3847 (2) | 0.8228 (4) | −0.04771 (19) | 0.0532 (16) | |
H111 | 0.383123 | 0.864170 | −0.068803 | 0.064* | |
C112 | 0.3793 (2) | 0.7456 (5) | −0.0630 (2) | 0.0622 (19) | |
H112 | 0.373926 | 0.734371 | −0.094105 | 0.075* | |
C113 | 0.3816 (2) | 0.6855 (4) | −0.0327 (2) | 0.0558 (17) | |
H113 | 0.377192 | 0.632689 | −0.043385 | 0.067* | |
C114 | 0.39047 (19) | 0.6998 (3) | 0.01376 (17) | 0.0405 (13) | |
C115 | 0.3939 (2) | 0.9277 (3) | 0.01234 (18) | 0.0423 (13) | |
H115 | 0.402524 | 0.928530 | 0.046065 | 0.051* | |
C116 | 0.3414 (2) | 0.9652 (4) | −0.0068 (2) | 0.0563 (17) | |
H11D | 0.316807 | 0.937835 | 0.005269 | 0.084* | |
H11E | 0.330919 | 0.960872 | −0.039855 | 0.084* | |
H11F | 0.343006 | 1.021005 | 0.001824 | 0.084* | |
C117 | 0.4347 (2) | 0.9754 (4) | −0.0015 (2) | 0.0572 (17) | |
H11G | 0.467806 | 0.949669 | 0.010467 | 0.086* | |
H11H | 0.436297 | 1.028936 | 0.010858 | 0.086* | |
H11I | 0.425956 | 0.977986 | −0.034495 | 0.086* | |
C118 | 0.3899 (2) | 0.6335 (3) | 0.04587 (19) | 0.0431 (14) | |
H118 | 0.399677 | 0.656253 | 0.077058 | 0.052* | |
C119 | 0.3364 (2) | 0.5998 (4) | 0.0368 (2) | 0.0635 (19) | |
H11J | 0.313351 | 0.641210 | 0.041030 | 0.095* | |
H11K | 0.336828 | 0.556314 | 0.057767 | 0.095* | |
H11L | 0.324715 | 0.580202 | 0.005634 | 0.095* | |
C120 | 0.4282 (3) | 0.5686 (4) | 0.0451 (3) | 0.072 (2) | |
H11M | 0.462260 | 0.591531 | 0.051631 | 0.107* | |
H11N | 0.419028 | 0.543826 | 0.015188 | 0.107* | |
H11O | 0.427795 | 0.528815 | 0.068011 | 0.107* | |
C121 | 0.8302 (5) | 0.1265 (13) | 0.5047 (7) | 0.336 (4)* | |
H21D | 0.864639 | 0.145168 | 0.507004 | 0.505* | |
H21E | 0.827605 | 0.114237 | 0.534882 | 0.505* | |
H21F | 0.823114 | 0.078873 | 0.485872 | 0.505* | |
C122 | 0.7917 (7) | 0.1908 (10) | 0.4831 (6) | 0.336 (4)* | |
H22D | 0.800383 | 0.238856 | 0.501953 | 0.404* | |
H22E | 0.795908 | 0.203617 | 0.453116 | 0.404* | |
C123 | 0.7379 (6) | 0.1726 (12) | 0.4770 (5) | 0.336 (4)* | |
H23D | 0.731394 | 0.118831 | 0.464080 | 0.404* | |
H23E | 0.717413 | 0.209507 | 0.454031 | 0.404* | |
C124 | 0.7180 (6) | 0.1762 (8) | 0.5181 (7) | 0.336 (4)* | |
H24D | 0.736854 | 0.217334 | 0.539026 | 0.404* | |
H24E | 0.681727 | 0.191484 | 0.508239 | 0.404* | |
C125 | 0.7234 (7) | 0.0979 (12) | 0.5430 (7) | 0.336 (4)* | |
H25D | 0.754592 | 0.098938 | 0.568995 | 0.404* | |
H25E | 0.727028 | 0.054880 | 0.522532 | 0.404* | |
C126 | 0.6776 (8) | 0.0814 (11) | 0.5601 (7) | 0.336 (4)* | |
H26D | 0.682271 | 0.030645 | 0.575986 | 0.505* | |
H26E | 0.674345 | 0.123427 | 0.580830 | 0.505* | |
H26F | 0.646801 | 0.079403 | 0.534403 | 0.505* | |
C127 | 0.3924 (6) | 0.1787 (12) | 0.4326 (8) | 0.336 (4)* | |
H27D | 0.364176 | 0.203534 | 0.440877 | 0.505* | |
H27E | 0.385335 | 0.179084 | 0.399664 | 0.505* | |
H27F | 0.396444 | 0.124153 | 0.443559 | 0.505* | |
C128 | 0.4405 (6) | 0.2238 (11) | 0.4537 (7) | 0.336 (4)* | |
H28D | 0.446875 | 0.224310 | 0.486891 | 0.404* | |
H28E | 0.435777 | 0.279181 | 0.443044 | 0.404* | |
C129 | 0.4867 (6) | 0.1903 (10) | 0.4430 (6) | 0.336 (4)* | |
H29D | 0.488044 | 0.132650 | 0.448504 | 0.404* | |
H29E | 0.483184 | 0.198681 | 0.410526 | 0.404* | |
C130 | 0.5358 (6) | 0.2265 (11) | 0.4705 (5) | 0.336 (4)* | |
H30D | 0.531782 | 0.242660 | 0.500018 | 0.404* | |
H30E | 0.562511 | 0.185433 | 0.476341 | 0.404* | |
C131 | 0.5537 (7) | 0.2962 (11) | 0.4497 (7) | 0.336 (4)* | |
H31D | 0.532023 | 0.342015 | 0.451537 | 0.404* | |
H31E | 0.548861 | 0.284977 | 0.417319 | 0.404* | |
C132 | 0.6080 (7) | 0.3185 (12) | 0.4710 (7) | 0.336 (4)* | |
H32D | 0.616479 | 0.364554 | 0.455347 | 0.505* | |
H32E | 0.613183 | 0.331405 | 0.502899 | 0.505* | |
H32F | 0.630056 | 0.274246 | 0.468608 | 0.505* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.01918 (14) | 0.01895 (13) | 0.02525 (14) | 0.00173 (10) | 0.00391 (11) | −0.00182 (11) |
La2 | 0.01895 (14) | 0.01959 (13) | 0.02239 (14) | 0.00206 (10) | 0.00293 (10) | 0.00017 (10) |
P1 | 0.0204 (6) | 0.0191 (5) | 0.0264 (6) | 0.0025 (5) | 0.0043 (5) | 0.0006 (5) |
P2 | 0.0200 (6) | 0.0224 (6) | 0.0207 (6) | −0.0028 (5) | 0.0046 (5) | −0.0017 (5) |
P3 | 0.0246 (6) | 0.0217 (6) | 0.0289 (6) | −0.0036 (5) | 0.0078 (5) | 0.0004 (5) |
P4 | 0.0230 (6) | 0.0216 (6) | 0.0357 (7) | 0.0038 (5) | 0.0066 (5) | 0.0026 (5) |
P5 | 0.0234 (6) | 0.0264 (6) | 0.0201 (6) | 0.0021 (5) | 0.0004 (5) | 0.0007 (5) |
O1 | 0.036 (2) | 0.0279 (17) | 0.0252 (19) | 0.0091 (15) | 0.0036 (16) | 0.0015 (15) |
O2 | 0.031 (2) | 0.039 (2) | 0.050 (2) | −0.0080 (16) | 0.0067 (17) | −0.0141 (17) |
O3 | 0.040 (2) | 0.051 (2) | 0.0315 (19) | 0.0279 (18) | 0.0110 (16) | 0.0042 (17) |
O4 | 0.0236 (16) | 0.0181 (15) | 0.0302 (17) | 0.0033 (13) | 0.0077 (14) | 0.0003 (13) |
O5 | 0.0200 (16) | 0.0234 (16) | 0.0348 (18) | 0.0023 (13) | 0.0058 (14) | 0.0042 (14) |
O6 | 0.0246 (17) | 0.0286 (17) | 0.0268 (17) | 0.0038 (14) | 0.0037 (14) | 0.0018 (14) |
O7 | 0.0248 (17) | 0.0243 (16) | 0.0323 (18) | 0.0047 (14) | 0.0047 (14) | −0.0042 (14) |
O8 | 0.0272 (17) | 0.0249 (16) | 0.0239 (16) | −0.0019 (14) | 0.0045 (14) | −0.0013 (13) |
O9 | 0.0189 (16) | 0.0267 (16) | 0.0221 (16) | −0.0006 (13) | 0.0038 (13) | 0.0001 (13) |
O10 | 0.0199 (16) | 0.0255 (16) | 0.0222 (16) | −0.0054 (13) | 0.0011 (13) | 0.0015 (13) |
O11 | 0.0286 (17) | 0.0238 (16) | 0.0212 (16) | −0.0022 (14) | 0.0062 (13) | −0.0011 (13) |
O12 | 0.0269 (18) | 0.0219 (16) | 0.0347 (18) | −0.0001 (13) | 0.0082 (15) | 0.0025 (14) |
O13 | 0.0291 (18) | 0.0240 (16) | 0.0317 (18) | −0.0003 (14) | 0.0075 (15) | 0.0016 (14) |
O14 | 0.0239 (17) | 0.0274 (17) | 0.0299 (18) | −0.0047 (14) | 0.0094 (14) | −0.0025 (14) |
O15 | 0.0349 (19) | 0.0281 (17) | 0.0294 (18) | −0.0061 (15) | 0.0097 (15) | −0.0011 (14) |
O16 | 0.0197 (17) | 0.0248 (16) | 0.046 (2) | 0.0016 (13) | 0.0057 (15) | 0.0039 (15) |
O17 | 0.0249 (17) | 0.0224 (16) | 0.0343 (18) | 0.0008 (13) | 0.0070 (14) | −0.0002 (14) |
O18 | 0.0297 (19) | 0.0317 (18) | 0.042 (2) | 0.0134 (15) | 0.0124 (16) | 0.0089 (16) |
O19 | 0.0290 (19) | 0.0340 (18) | 0.0344 (19) | 0.0125 (15) | 0.0046 (15) | 0.0042 (15) |
O20 | 0.0274 (18) | 0.0264 (16) | 0.0242 (17) | 0.0037 (14) | −0.0001 (14) | 0.0006 (14) |
O21 | 0.0289 (18) | 0.0290 (17) | 0.0243 (17) | 0.0032 (14) | 0.0030 (14) | −0.0013 (14) |
O22 | 0.0253 (17) | 0.0303 (17) | 0.0237 (17) | 0.0036 (14) | 0.0031 (14) | 0.0058 (14) |
O23 | 0.0268 (17) | 0.0328 (18) | 0.0190 (16) | 0.0014 (14) | 0.0005 (13) | 0.0000 (14) |
C1 | 0.026 (3) | 0.041 (3) | 0.031 (3) | 0.008 (2) | 0.006 (2) | 0.005 (2) |
C2 | 0.033 (3) | 0.047 (3) | 0.047 (3) | 0.008 (3) | 0.010 (3) | 0.018 (3) |
C3 | 0.054 (4) | 0.069 (4) | 0.051 (4) | 0.000 (3) | 0.008 (3) | 0.029 (4) |
C4 | 0.054 (4) | 0.101 (6) | 0.033 (3) | 0.005 (4) | 0.008 (3) | 0.023 (4) |
C5 | 0.039 (3) | 0.072 (4) | 0.030 (3) | 0.003 (3) | 0.002 (2) | 0.003 (3) |
C6 | 0.021 (2) | 0.047 (3) | 0.026 (3) | 0.008 (2) | 0.000 (2) | 0.000 (2) |
C7 | 0.044 (3) | 0.034 (3) | 0.061 (4) | 0.002 (3) | 0.013 (3) | 0.014 (3) |
C8 | 0.047 (4) | 0.042 (3) | 0.087 (5) | 0.005 (3) | 0.020 (4) | 0.010 (3) |
C9 | 0.032 (3) | 0.051 (4) | 0.087 (5) | 0.007 (3) | 0.013 (3) | 0.018 (3) |
C10 | 0.039 (3) | 0.036 (3) | 0.024 (3) | 0.008 (2) | −0.005 (2) | −0.002 (2) |
C11 | 0.032 (3) | 0.049 (3) | 0.042 (3) | −0.002 (3) | 0.008 (2) | −0.001 (3) |
C12 | 0.066 (4) | 0.050 (4) | 0.051 (4) | 0.010 (3) | 0.007 (3) | −0.019 (3) |
C13 | 0.022 (2) | 0.024 (2) | 0.031 (3) | 0.0010 (19) | 0.006 (2) | −0.009 (2) |
C14 | 0.030 (3) | 0.032 (3) | 0.042 (3) | 0.000 (2) | 0.011 (2) | −0.010 (2) |
C15 | 0.030 (3) | 0.046 (3) | 0.050 (3) | −0.005 (3) | 0.005 (3) | −0.018 (3) |
C16 | 0.034 (3) | 0.046 (3) | 0.038 (3) | 0.000 (3) | 0.001 (2) | −0.014 (3) |
C17 | 0.038 (3) | 0.036 (3) | 0.035 (3) | 0.004 (2) | 0.012 (2) | −0.009 (2) |
C18 | 0.028 (3) | 0.024 (2) | 0.031 (3) | 0.000 (2) | 0.010 (2) | −0.010 (2) |
C19 | 0.048 (3) | 0.027 (3) | 0.054 (4) | −0.010 (2) | 0.019 (3) | −0.010 (2) |
C20 | 0.066 (4) | 0.028 (3) | 0.077 (5) | 0.000 (3) | 0.028 (4) | 0.002 (3) |
C21 | 0.054 (4) | 0.060 (4) | 0.082 (5) | −0.020 (3) | 0.027 (4) | −0.010 (4) |
C22 | 0.028 (3) | 0.044 (3) | 0.035 (3) | −0.005 (2) | 0.011 (2) | −0.006 (2) |
C23 | 0.050 (4) | 0.041 (3) | 0.068 (4) | −0.013 (3) | 0.026 (3) | −0.011 (3) |
C24 | 0.038 (3) | 0.067 (4) | 0.053 (4) | 0.008 (3) | 0.022 (3) | −0.007 (3) |
C25 | 0.020 (2) | 0.024 (2) | 0.023 (2) | −0.0052 (19) | 0.0016 (19) | 0.0018 (19) |
C26 | 0.027 (3) | 0.027 (2) | 0.028 (3) | −0.006 (2) | 0.001 (2) | −0.003 (2) |
C27 | 0.039 (3) | 0.026 (3) | 0.038 (3) | −0.008 (2) | 0.005 (2) | 0.003 (2) |
C28 | 0.039 (3) | 0.032 (3) | 0.037 (3) | −0.010 (2) | 0.013 (2) | 0.005 (2) |
C29 | 0.034 (3) | 0.039 (3) | 0.033 (3) | −0.007 (2) | 0.012 (2) | 0.000 (2) |
C30 | 0.026 (3) | 0.033 (3) | 0.026 (2) | −0.007 (2) | 0.006 (2) | −0.001 (2) |
C31 | 0.041 (3) | 0.022 (2) | 0.039 (3) | −0.007 (2) | 0.015 (2) | −0.003 (2) |
C32 | 0.062 (4) | 0.038 (3) | 0.038 (3) | −0.006 (3) | 0.016 (3) | −0.006 (3) |
C33 | 0.041 (3) | 0.036 (3) | 0.065 (4) | 0.002 (3) | 0.019 (3) | −0.003 (3) |
C34 | 0.031 (3) | 0.033 (3) | 0.036 (3) | 0.005 (2) | 0.015 (2) | 0.006 (2) |
C35 | 0.046 (4) | 0.054 (4) | 0.086 (5) | 0.013 (3) | 0.045 (4) | 0.020 (3) |
C36 | 0.075 (4) | 0.028 (3) | 0.043 (3) | 0.000 (3) | 0.017 (3) | −0.001 (2) |
C37 | 0.036 (3) | 0.022 (2) | 0.020 (2) | −0.005 (2) | 0.009 (2) | −0.0007 (18) |
C38 | 0.032 (3) | 0.026 (2) | 0.035 (3) | −0.002 (2) | 0.013 (2) | 0.001 (2) |
C39 | 0.044 (3) | 0.035 (3) | 0.051 (3) | 0.001 (3) | 0.017 (3) | −0.010 (3) |
C40 | 0.053 (4) | 0.043 (3) | 0.056 (4) | −0.001 (3) | 0.021 (3) | −0.023 (3) |
C41 | 0.042 (3) | 0.042 (3) | 0.032 (3) | −0.008 (3) | 0.009 (2) | −0.013 (2) |
C42 | 0.034 (3) | 0.028 (2) | 0.024 (2) | 0.000 (2) | 0.007 (2) | 0.002 (2) |
C43 | 0.027 (3) | 0.033 (3) | 0.041 (3) | −0.001 (2) | 0.013 (2) | −0.003 (2) |
C44 | 0.042 (3) | 0.052 (3) | 0.051 (4) | −0.009 (3) | 0.023 (3) | −0.008 (3) |
C45 | 0.032 (3) | 0.045 (3) | 0.051 (3) | 0.002 (2) | 0.010 (3) | 0.006 (3) |
C46 | 0.030 (3) | 0.034 (3) | 0.029 (3) | 0.000 (2) | −0.002 (2) | 0.002 (2) |
C47 | 0.031 (3) | 0.047 (3) | 0.041 (3) | −0.005 (2) | 0.001 (2) | −0.005 (3) |
C48 | 0.044 (4) | 0.057 (4) | 0.047 (4) | 0.002 (3) | −0.005 (3) | 0.007 (3) |
C49 | 0.024 (2) | 0.028 (2) | 0.037 (3) | −0.011 (2) | 0.014 (2) | −0.006 (2) |
C50 | 0.028 (3) | 0.024 (2) | 0.049 (3) | −0.004 (2) | 0.013 (2) | 0.002 (2) |
C51 | 0.039 (3) | 0.028 (3) | 0.058 (4) | −0.004 (2) | 0.016 (3) | −0.003 (3) |
C52 | 0.052 (4) | 0.035 (3) | 0.048 (3) | −0.010 (3) | 0.015 (3) | −0.012 (3) |
C53 | 0.042 (3) | 0.036 (3) | 0.036 (3) | −0.010 (2) | 0.006 (2) | −0.006 (2) |
C54 | 0.027 (3) | 0.027 (2) | 0.037 (3) | −0.006 (2) | 0.009 (2) | 0.000 (2) |
C55 | 0.031 (3) | 0.025 (3) | 0.051 (3) | −0.002 (2) | 0.007 (2) | 0.004 (2) |
C56 | 0.048 (4) | 0.044 (3) | 0.048 (3) | 0.000 (3) | 0.013 (3) | 0.003 (3) |
C57 | 0.035 (3) | 0.048 (3) | 0.065 (4) | 0.011 (3) | 0.011 (3) | 0.014 (3) |
C58 | 0.032 (3) | 0.032 (3) | 0.040 (3) | −0.002 (2) | 0.002 (2) | −0.004 (2) |
C59 | 0.065 (4) | 0.032 (3) | 0.047 (3) | 0.000 (3) | 0.013 (3) | −0.001 (3) |
C60 | 0.037 (4) | 0.049 (4) | 0.092 (5) | 0.002 (3) | −0.003 (3) | −0.002 (4) |
C61 | 0.051 (3) | 0.025 (3) | 0.027 (3) | −0.007 (2) | 0.007 (2) | −0.001 (2) |
C62 | 0.059 (4) | 0.036 (3) | 0.030 (3) | −0.011 (3) | 0.021 (3) | 0.001 (2) |
C63 | 0.083 (5) | 0.054 (4) | 0.046 (4) | −0.017 (4) | 0.030 (4) | 0.005 (3) |
C64 | 0.114 (7) | 0.046 (4) | 0.031 (3) | −0.002 (4) | 0.012 (4) | 0.013 (3) |
C65 | 0.075 (5) | 0.054 (4) | 0.038 (3) | −0.003 (4) | 0.003 (3) | 0.005 (3) |
C66 | 0.064 (4) | 0.038 (3) | 0.031 (3) | 0.000 (3) | 0.004 (3) | −0.001 (2) |
C67 | 0.056 (4) | 0.041 (3) | 0.049 (4) | −0.008 (3) | 0.032 (3) | −0.004 (3) |
C68 | 0.052 (4) | 0.045 (3) | 0.069 (4) | −0.008 (3) | 0.027 (3) | −0.006 (3) |
C69 | 0.073 (5) | 0.056 (4) | 0.068 (4) | −0.009 (3) | 0.049 (4) | −0.002 (3) |
C70 | 0.045 (4) | 0.054 (4) | 0.046 (3) | 0.007 (3) | −0.003 (3) | −0.003 (3) |
C71 | 0.107 (7) | 0.109 (6) | 0.045 (4) | −0.048 (5) | 0.003 (4) | −0.003 (4) |
C72 | 0.055 (5) | 0.083 (5) | 0.091 (6) | 0.008 (4) | 0.012 (4) | 0.004 (5) |
C73 | 0.034 (3) | 0.035 (3) | 0.047 (3) | 0.017 (2) | 0.021 (3) | 0.009 (2) |
C74 | 0.048 (4) | 0.041 (3) | 0.059 (4) | 0.013 (3) | 0.022 (3) | −0.011 (3) |
C75 | 0.062 (5) | 0.065 (4) | 0.075 (5) | 0.016 (4) | 0.025 (4) | −0.016 (4) |
C76 | 0.065 (5) | 0.093 (6) | 0.054 (4) | 0.026 (4) | 0.024 (4) | −0.005 (4) |
C77 | 0.052 (4) | 0.075 (5) | 0.055 (4) | 0.013 (4) | 0.029 (3) | 0.012 (4) |
C78 | 0.031 (3) | 0.050 (3) | 0.050 (3) | 0.012 (3) | 0.015 (3) | 0.008 (3) |
C79 | 0.085 (5) | 0.027 (3) | 0.090 (5) | 0.002 (3) | 0.043 (4) | −0.011 (3) |
C80 | 0.070 (5) | 0.060 (5) | 0.154 (8) | −0.007 (4) | −0.011 (5) | 0.032 (5) |
C81 | 0.054 (5) | 0.089 (6) | 0.164 (8) | 0.011 (4) | 0.023 (5) | 0.035 (6) |
C82 | 0.027 (3) | 0.054 (4) | 0.064 (4) | 0.003 (3) | 0.017 (3) | 0.017 (3) |
C83 | 0.072 (5) | 0.052 (4) | 0.086 (5) | 0.012 (4) | 0.028 (4) | 0.019 (4) |
C84 | 0.042 (4) | 0.071 (5) | 0.149 (7) | 0.001 (4) | 0.028 (4) | 0.031 (5) |
C85 | 0.032 (3) | 0.041 (3) | 0.029 (3) | 0.016 (2) | 0.005 (2) | −0.004 (2) |
C86 | 0.053 (4) | 0.041 (3) | 0.037 (3) | 0.021 (3) | 0.015 (3) | 0.007 (3) |
C87 | 0.060 (4) | 0.053 (4) | 0.038 (3) | 0.028 (3) | 0.012 (3) | 0.012 (3) |
C88 | 0.054 (4) | 0.076 (5) | 0.027 (3) | 0.040 (4) | 0.009 (3) | 0.004 (3) |
C89 | 0.034 (3) | 0.075 (4) | 0.025 (3) | 0.012 (3) | 0.006 (2) | −0.014 (3) |
C90 | 0.033 (3) | 0.048 (3) | 0.037 (3) | 0.010 (3) | 0.008 (2) | −0.009 (3) |
C91 | 0.046 (4) | 0.041 (3) | 0.061 (4) | 0.000 (3) | 0.006 (3) | 0.014 (3) |
C92 | 0.053 (4) | 0.107 (6) | 0.082 (5) | −0.014 (4) | 0.024 (4) | 0.011 (5) |
C93 | 0.097 (7) | 0.043 (4) | 0.145 (8) | 0.002 (4) | 0.010 (6) | 0.008 (5) |
C94 | 0.029 (3) | 0.053 (4) | 0.057 (4) | 0.000 (3) | 0.004 (3) | −0.018 (3) |
C95 | 0.087 (5) | 0.060 (4) | 0.051 (4) | 0.014 (4) | 0.002 (4) | −0.019 (3) |
C96 | 0.059 (5) | 0.079 (5) | 0.165 (8) | −0.008 (4) | 0.044 (5) | 0.001 (5) |
C97 | 0.026 (3) | 0.030 (2) | 0.024 (2) | 0.003 (2) | 0.005 (2) | 0.010 (2) |
C98 | 0.030 (3) | 0.034 (3) | 0.027 (3) | 0.000 (2) | 0.003 (2) | 0.009 (2) |
C99 | 0.031 (3) | 0.052 (3) | 0.033 (3) | −0.007 (3) | 0.000 (2) | 0.007 (3) |
C100 | 0.029 (3) | 0.061 (4) | 0.049 (4) | 0.004 (3) | 0.006 (3) | 0.020 (3) |
C101 | 0.039 (3) | 0.051 (3) | 0.042 (3) | 0.004 (3) | 0.015 (3) | 0.008 (3) |
C102 | 0.037 (3) | 0.036 (3) | 0.031 (3) | 0.004 (2) | 0.011 (2) | 0.010 (2) |
C103 | 0.032 (3) | 0.034 (3) | 0.034 (3) | −0.006 (2) | 0.002 (2) | 0.000 (2) |
C104 | 0.033 (3) | 0.052 (3) | 0.034 (3) | −0.008 (3) | 0.003 (2) | −0.004 (3) |
C105 | 0.061 (4) | 0.039 (3) | 0.054 (4) | −0.010 (3) | 0.011 (3) | 0.000 (3) |
C106 | 0.045 (3) | 0.038 (3) | 0.033 (3) | 0.004 (3) | 0.012 (2) | −0.002 (2) |
C107 | 0.079 (5) | 0.040 (3) | 0.054 (4) | 0.006 (3) | 0.027 (4) | 0.005 (3) |
C108 | 0.071 (4) | 0.053 (4) | 0.036 (3) | −0.002 (3) | 0.010 (3) | 0.003 (3) |
C109 | 0.024 (3) | 0.045 (3) | 0.019 (2) | 0.004 (2) | 0.0006 (19) | −0.002 (2) |
C110 | 0.027 (3) | 0.058 (3) | 0.024 (3) | 0.005 (3) | −0.001 (2) | 0.006 (2) |
C111 | 0.042 (4) | 0.083 (5) | 0.031 (3) | 0.008 (3) | 0.004 (3) | 0.011 (3) |
C112 | 0.059 (4) | 0.100 (6) | 0.024 (3) | 0.012 (4) | 0.006 (3) | −0.005 (3) |
C113 | 0.048 (4) | 0.070 (4) | 0.045 (4) | 0.001 (3) | 0.007 (3) | −0.022 (3) |
C114 | 0.028 (3) | 0.054 (3) | 0.031 (3) | 0.005 (3) | −0.003 (2) | −0.010 (3) |
C115 | 0.037 (3) | 0.050 (3) | 0.035 (3) | 0.008 (3) | 0.003 (2) | 0.014 (3) |
C116 | 0.042 (4) | 0.058 (4) | 0.059 (4) | 0.017 (3) | 0.000 (3) | 0.018 (3) |
C117 | 0.047 (4) | 0.062 (4) | 0.059 (4) | 0.000 (3) | 0.009 (3) | 0.022 (3) |
C118 | 0.044 (3) | 0.039 (3) | 0.038 (3) | −0.002 (3) | −0.001 (3) | −0.007 (2) |
C119 | 0.054 (4) | 0.071 (4) | 0.056 (4) | −0.019 (4) | 0.000 (3) | −0.009 (3) |
C120 | 0.070 (5) | 0.047 (4) | 0.091 (5) | 0.018 (4) | 0.013 (4) | 0.000 (4) |
La1—O1 | 2.321 (3) | C59—H59A | 0.9800 |
La1—O12 | 2.424 (3) | C59—H59B | 0.9800 |
La1—O8 | 2.426 (3) | C59—H59C | 0.9800 |
La1—O4 | 2.548 (3) | C60—H60A | 0.9800 |
La1—O3 | 2.580 (3) | C60—H60B | 0.9800 |
La1—O2 | 2.591 (3) | C60—H60C | 0.9800 |
La1—O5 | 2.596 (3) | C61—C62 | 1.387 (8) |
La1—La2 | 4.3783 (4) | C61—C66 | 1.407 (8) |
La2—O1 | 2.348 (3) | C62—C63 | 1.402 (7) |
La2—O20 | 2.399 (3) | C62—C67 | 1.523 (8) |
La2—O13 | 2.404 (3) | C63—C64 | 1.398 (10) |
La2—O9 | 2.430 (3) | C63—H63 | 0.9500 |
La2—O16 | 2.481 (3) | C64—C65 | 1.392 (10) |
La2—O17 | 2.575 (3) | C64—H64 | 0.9500 |
La2—H1 | 2.60 (7) | C65—C66 | 1.363 (8) |
P1—O4 | 1.492 (3) | C65—H65 | 0.9500 |
P1—O5 | 1.494 (3) | C66—C70 | 1.523 (9) |
P1—O6 | 1.589 (3) | C67—C68 | 1.523 (8) |
P1—O7 | 1.602 (3) | C67—C69 | 1.543 (8) |
P2—O8 | 1.491 (3) | C67—H67 | 1.0000 |
P2—O9 | 1.494 (3) | C68—H68A | 0.9800 |
P2—O10 | 1.581 (3) | C68—H68B | 0.9800 |
P2—O11 | 1.592 (3) | C68—H68C | 0.9800 |
P3—O12 | 1.491 (3) | C69—H69A | 0.9800 |
P3—O13 | 1.493 (3) | C69—H69B | 0.9800 |
P3—O15 | 1.574 (3) | C69—H69C | 0.9800 |
P3—O14 | 1.586 (3) | C70—C71 | 1.515 (8) |
P4—O17 | 1.499 (3) | C70—C72 | 1.530 (9) |
P4—O16 | 1.501 (3) | C70—H70 | 1.0000 |
P4—O19 | 1.575 (3) | C71—H71A | 0.9800 |
P4—O18 | 1.591 (3) | C71—H71B | 0.9800 |
P5—O21 | 1.483 (3) | C71—H71C | 0.9800 |
P5—O20 | 1.498 (3) | C72—H72A | 0.9800 |
P5—O22 | 1.586 (3) | C72—H72B | 0.9800 |
P5—O23 | 1.592 (3) | C72—H72C | 0.9800 |
O1—H1 | 0.84 (2) | C73—C74 | 1.380 (8) |
O2—H2A | 0.8503 | C73—C78 | 1.388 (7) |
O2—H2B | 0.8499 | C74—C75 | 1.381 (9) |
O3—H3A | 0.8498 | C74—C79 | 1.500 (9) |
O3—H3B | 0.8501 | C75—C76 | 1.377 (10) |
O6—C1 | 1.422 (6) | C75—H75 | 0.9500 |
O7—C13 | 1.406 (5) | C76—C77 | 1.375 (10) |
O10—C25 | 1.413 (5) | C76—H76 | 0.9500 |
O11—C37 | 1.421 (5) | C77—C78 | 1.403 (8) |
O14—C49 | 1.404 (5) | C77—H77 | 0.9500 |
O15—C61 | 1.413 (6) | C78—C82 | 1.514 (8) |
O18—C73 | 1.417 (6) | C79—C80 | 1.489 (9) |
O19—C85 | 1.404 (5) | C79—C81 | 1.506 (10) |
O22—C97 | 1.413 (6) | C79—H79 | 1.0000 |
O23—C109 | 1.409 (5) | C80—H80A | 0.9800 |
C1—C2 | 1.388 (7) | C80—H80B | 0.9800 |
C1—C6 | 1.390 (7) | C80—H80C | 0.9800 |
C2—C3 | 1.393 (8) | C81—H81A | 0.9800 |
C2—C7 | 1.514 (8) | C81—H81B | 0.9800 |
C3—C4 | 1.369 (9) | C81—H81C | 0.9800 |
C3—H3 | 0.9500 | C82—C83 | 1.519 (8) |
C4—C5 | 1.367 (9) | C82—C84 | 1.533 (8) |
C4—H4 | 0.9500 | C82—H82 | 1.0000 |
C5—C6 | 1.396 (7) | C83—H83A | 0.9800 |
C5—H5 | 0.9500 | C83—H83B | 0.9800 |
C6—C10 | 1.502 (7) | C83—H83C | 0.9800 |
C7—C9 | 1.535 (8) | C84—H84A | 0.9800 |
C7—C8 | 1.539 (8) | C84—H84B | 0.9800 |
C7—H7 | 1.0000 | C84—H84C | 0.9800 |
C8—H8A | 0.9800 | C85—C90 | 1.377 (7) |
C8—H8B | 0.9800 | C85—C86 | 1.400 (7) |
C8—H8C | 0.9800 | C86—C87 | 1.388 (7) |
C9—H9A | 0.9800 | C86—C91 | 1.521 (8) |
C9—H9B | 0.9800 | C87—C88 | 1.364 (9) |
C9—H9C | 0.9800 | C87—H87 | 0.9500 |
C10—C11 | 1.524 (7) | C88—C89 | 1.373 (9) |
C10—C12 | 1.538 (7) | C88—H88 | 0.9500 |
C10—H10 | 1.0000 | C89—C90 | 1.408 (7) |
C11—H11A | 0.9800 | C89—H89 | 0.9500 |
C11—H11B | 0.9800 | C90—C94 | 1.511 (8) |
C11—H11C | 0.9800 | C91—C92 | 1.517 (9) |
C12—H12A | 0.9800 | C91—C93 | 1.533 (8) |
C12—H12B | 0.9800 | C91—H91 | 1.0000 |
C12—H12C | 0.9800 | C92—H92A | 0.9800 |
C13—C18 | 1.383 (7) | C92—H92B | 0.9800 |
C13—C14 | 1.397 (7) | C92—H92C | 0.9800 |
C14—C15 | 1.393 (7) | C93—H93A | 0.9800 |
C14—C19 | 1.525 (7) | C93—H93B | 0.9800 |
C15—C16 | 1.384 (8) | C93—H93C | 0.9800 |
C15—H15 | 0.9500 | C94—C95 | 1.515 (8) |
C16—C17 | 1.376 (7) | C94—C96 | 1.523 (9) |
C16—H16 | 0.9500 | C94—H94 | 1.0000 |
C17—C18 | 1.396 (7) | C95—H95A | 0.9800 |
C17—H17 | 0.9500 | C95—H95B | 0.9800 |
C18—C22 | 1.516 (7) | C95—H95C | 0.9800 |
C19—C21 | 1.534 (8) | C96—H96A | 0.9800 |
C19—C20 | 1.535 (8) | C96—H96B | 0.9800 |
C19—H19 | 1.0000 | C96—H96C | 0.9800 |
C20—H20A | 0.9800 | C97—C98 | 1.390 (7) |
C20—H20B | 0.9800 | C97—C102 | 1.397 (7) |
C20—H20C | 0.9800 | C98—C99 | 1.379 (7) |
C21—H21A | 0.9800 | C98—C103 | 1.525 (7) |
C21—H21B | 0.9800 | C99—C100 | 1.382 (8) |
C21—H21C | 0.9800 | C99—H99 | 0.9500 |
C22—C23 | 1.526 (7) | C100—C101 | 1.394 (8) |
C22—C24 | 1.541 (7) | C100—H100 | 0.9500 |
C22—H22 | 1.0000 | C101—C102 | 1.393 (7) |
C23—H23A | 0.9800 | C101—H101 | 0.9500 |
C23—H23B | 0.9800 | C102—C106 | 1.518 (7) |
C23—H23C | 0.9800 | C103—C104 | 1.522 (7) |
C24—H24A | 0.9800 | C103—C105 | 1.527 (7) |
C24—H24B | 0.9800 | C103—H103 | 1.0000 |
C24—H24C | 0.9800 | C104—H10A | 0.9800 |
C25—C30 | 1.394 (6) | C104—H10B | 0.9800 |
C25—C26 | 1.398 (6) | C104—H10C | 0.9800 |
C26—C27 | 1.397 (7) | C105—H10D | 0.9800 |
C26—C31 | 1.519 (7) | C105—H10E | 0.9800 |
C27—C28 | 1.370 (7) | C105—H10F | 0.9800 |
C27—H27 | 0.9500 | C106—C108 | 1.530 (7) |
C28—C29 | 1.384 (7) | C106—C107 | 1.550 (7) |
C28—H28 | 0.9500 | C106—H106 | 1.0000 |
C29—C30 | 1.389 (7) | C107—H10G | 0.9800 |
C29—H29 | 0.9500 | C107—H10H | 0.9800 |
C30—C34 | 1.532 (7) | C107—H10I | 0.9800 |
C31—C33 | 1.518 (7) | C108—H10J | 0.9800 |
C31—C32 | 1.539 (7) | C108—H10K | 0.9800 |
C31—H31 | 1.0000 | C108—H10L | 0.9800 |
C32—H32A | 0.9800 | C109—C110 | 1.393 (7) |
C32—H32B | 0.9800 | C109—C114 | 1.397 (7) |
C32—H32C | 0.9800 | C110—C111 | 1.380 (7) |
C33—H33A | 0.9800 | C110—C115 | 1.531 (8) |
C33—H33B | 0.9800 | C111—C112 | 1.383 (9) |
C33—H33C | 0.9800 | C111—H111 | 0.9500 |
C34—C36 | 1.521 (7) | C112—C113 | 1.373 (9) |
C34—C35 | 1.534 (7) | C112—H112 | 0.9500 |
C34—H34 | 1.0000 | C113—C114 | 1.405 (8) |
C35—H35A | 0.9800 | C113—H113 | 0.9500 |
C35—H35B | 0.9800 | C114—C118 | 1.501 (8) |
C35—H35C | 0.9800 | C115—C116 | 1.531 (7) |
C36—H36A | 0.9800 | C115—C117 | 1.539 (8) |
C36—H36B | 0.9800 | C115—H115 | 1.0000 |
C36—H36C | 0.9800 | C116—H11D | 0.9800 |
C37—C38 | 1.391 (7) | C116—H11E | 0.9800 |
C37—C42 | 1.397 (7) | C116—H11F | 0.9800 |
C38—C39 | 1.392 (7) | C117—H11G | 0.9800 |
C38—C43 | 1.519 (7) | C117—H11H | 0.9800 |
C39—C40 | 1.382 (8) | C117—H11I | 0.9800 |
C39—H39 | 0.9500 | C118—C119 | 1.526 (8) |
C40—C41 | 1.377 (8) | C118—C120 | 1.527 (8) |
C40—H40 | 0.9500 | C118—H118 | 1.0000 |
C41—C42 | 1.387 (7) | C119—H11J | 0.9800 |
C41—H41 | 0.9500 | C119—H11K | 0.9800 |
C42—C46 | 1.524 (7) | C119—H11L | 0.9800 |
C43—C45 | 1.526 (7) | C120—H11M | 0.9800 |
C43—C44 | 1.539 (7) | C120—H11N | 0.9800 |
C43—H43 | 1.0000 | C120—H11O | 0.9800 |
C44—H44A | 0.9800 | C121—C122 | 1.532 (7) |
C44—H44B | 0.9800 | C121—H21D | 0.9800 |
C44—H44C | 0.9800 | C121—H21E | 0.9800 |
C45—H45A | 0.9800 | C121—H21F | 0.9800 |
C45—H45B | 0.9800 | C122—C123 | 1.468 (7) |
C45—H45C | 0.9800 | C122—H22D | 0.9900 |
C46—C48 | 1.523 (7) | C122—H22E | 0.9900 |
C46—C47 | 1.523 (7) | C123—C124 | 1.524 (7) |
C46—H46 | 1.0000 | C123—H23D | 0.9900 |
C47—H47A | 0.9800 | C123—H23E | 0.9900 |
C47—H47B | 0.9800 | C124—C125 | 1.520 (7) |
C47—H47C | 0.9800 | C124—H24D | 0.9900 |
C48—H48A | 0.9800 | C124—H24E | 0.9900 |
C48—H48B | 0.9800 | C125—C126 | 1.525 (7) |
C48—H48C | 0.9800 | C125—H25D | 0.9900 |
C49—C54 | 1.397 (7) | C125—H25E | 0.9900 |
C49—C50 | 1.399 (7) | C126—H26D | 0.9800 |
C50—C51 | 1.384 (7) | C126—H26E | 0.9800 |
C50—C55 | 1.517 (7) | C126—H26F | 0.9800 |
C51—C52 | 1.376 (8) | C127—C128 | 1.503 (7) |
C51—H51 | 0.9500 | C127—H27D | 0.9800 |
C52—C53 | 1.376 (7) | C127—H27E | 0.9800 |
C52—H52 | 0.9500 | C127—H27F | 0.9800 |
C53—C54 | 1.394 (7) | C128—C129 | 1.513 (7) |
C53—H53 | 0.9500 | C128—H28D | 0.9900 |
C54—C58 | 1.524 (7) | C128—H28E | 0.9900 |
C55—C56 | 1.521 (7) | C129—C130 | 1.501 (7) |
C55—C57 | 1.521 (7) | C129—H29D | 0.9900 |
C55—H55 | 1.0000 | C129—H29E | 0.9900 |
C56—H56A | 0.9800 | C130—C131 | 1.494 (7) |
C56—H56B | 0.9800 | C130—H30D | 0.9900 |
C56—H56C | 0.9800 | C130—H30E | 0.9900 |
C57—H57A | 0.9800 | C131—C132 | 1.497 (7) |
C57—H57B | 0.9800 | C131—H31D | 0.9900 |
C57—H57C | 0.9800 | C131—H31E | 0.9900 |
C58—C59 | 1.521 (8) | C132—H32D | 0.9800 |
C58—C60 | 1.530 (8) | C132—H32E | 0.9800 |
C58—H58 | 1.0000 | C132—H32F | 0.9800 |
O1—La1—O12 | 84.27 (11) | C55—C57—H57C | 109.5 |
O1—La1—O8 | 80.76 (11) | H57A—C57—H57C | 109.5 |
O12—La1—O8 | 84.04 (10) | H57B—C57—H57C | 109.5 |
O1—La1—O4 | 126.73 (11) | C59—C58—C54 | 109.6 (4) |
O12—La1—O4 | 148.78 (10) | C59—C58—C60 | 112.4 (5) |
O8—La1—O4 | 96.37 (10) | C54—C58—C60 | 111.1 (4) |
O1—La1—O3 | 70.70 (11) | C59—C58—H58 | 107.8 |
O12—La1—O3 | 132.43 (11) | C54—C58—H58 | 107.8 |
O8—La1—O3 | 128.28 (11) | C60—C58—H58 | 107.8 |
O4—La1—O3 | 70.37 (10) | C58—C59—H59A | 109.5 |
O1—La1—O2 | 86.81 (12) | C58—C59—H59B | 109.5 |
O12—La1—O2 | 73.06 (11) | H59A—C59—H59B | 109.5 |
O8—La1—O2 | 154.92 (11) | C58—C59—H59C | 109.5 |
O4—La1—O2 | 108.48 (10) | H59A—C59—H59C | 109.5 |
O3—La1—O2 | 65.97 (12) | H59B—C59—H59C | 109.5 |
O1—La1—O5 | 163.79 (11) | C58—C60—H60A | 109.5 |
O12—La1—O5 | 94.57 (10) | C58—C60—H60B | 109.5 |
O8—La1—O5 | 115.26 (10) | H60A—C60—H60B | 109.5 |
O4—La1—O5 | 56.95 (9) | C58—C60—H60C | 109.5 |
O3—La1—O5 | 98.98 (10) | H60A—C60—H60C | 109.5 |
O2—La1—O5 | 77.43 (10) | H60B—C60—H60C | 109.5 |
O1—La1—La2 | 20.44 (8) | C62—C61—C66 | 125.0 (5) |
O12—La1—La2 | 69.51 (7) | C62—C61—O15 | 117.6 (5) |
O8—La1—La2 | 66.11 (7) | C66—C61—O15 | 117.3 (5) |
O4—La1—La2 | 138.86 (6) | C61—C62—C63 | 116.2 (6) |
O3—La1—La2 | 91.14 (7) | C61—C62—C67 | 123.8 (5) |
O2—La1—La2 | 95.69 (8) | C63—C62—C67 | 120.0 (5) |
O5—La1—La2 | 164.00 (7) | C64—C63—C62 | 119.6 (6) |
O1—La2—O20 | 74.45 (11) | C64—C63—H63 | 120.2 |
O1—La2—O13 | 79.55 (11) | C62—C63—H63 | 120.2 |
O20—La2—O13 | 130.20 (10) | C65—C64—C63 | 121.8 (6) |
O1—La2—O9 | 82.80 (11) | C65—C64—H64 | 119.1 |
O20—La2—O9 | 128.17 (10) | C63—C64—H64 | 119.1 |
O13—La2—O9 | 88.62 (10) | C66—C65—C64 | 120.3 (6) |
O1—La2—O16 | 130.51 (11) | C66—C65—H65 | 119.9 |
O20—La2—O16 | 82.57 (11) | C64—C65—H65 | 119.9 |
O13—La2—O16 | 83.20 (11) | C65—C66—C61 | 117.0 (6) |
O9—La2—O16 | 142.82 (11) | C65—C66—C70 | 120.0 (6) |
O1—La2—O17 | 151.76 (11) | C61—C66—C70 | 122.9 (5) |
O20—La2—O17 | 81.08 (10) | C68—C67—C62 | 112.7 (5) |
O13—La2—O17 | 127.94 (10) | C68—C67—C69 | 110.2 (5) |
O9—La2—O17 | 102.07 (10) | C62—C67—C69 | 111.0 (5) |
O16—La2—O17 | 57.83 (10) | C68—C67—H67 | 107.6 |
O1—La2—La1 | 20.19 (8) | C62—C67—H67 | 107.6 |
O20—La2—La1 | 94.64 (7) | C69—C67—H67 | 107.6 |
O13—La2—La1 | 65.42 (7) | C67—C68—H68A | 109.5 |
O9—La2—La1 | 69.25 (7) | C67—C68—H68B | 109.5 |
O16—La2—La1 | 136.17 (7) | H68A—C68—H68B | 109.5 |
O17—La2—La1 | 165.01 (7) | C67—C68—H68C | 109.5 |
O1—La2—H1 | 18.7 (8) | H68A—C68—H68C | 109.5 |
O20—La2—H1 | 56.0 (9) | H68B—C68—H68C | 109.5 |
O13—La2—H1 | 91.6 (14) | C67—C69—H69A | 109.5 |
O9—La2—H1 | 97.3 (12) | C67—C69—H69B | 109.5 |
O16—La2—H1 | 119.0 (14) | H69A—C69—H69B | 109.5 |
O17—La2—H1 | 135.8 (10) | C67—C69—H69C | 109.5 |
La1—La2—H1 | 38.8 (8) | H69A—C69—H69C | 109.5 |
O4—P1—O5 | 110.43 (17) | H69B—C69—H69C | 109.5 |
O4—P1—O6 | 111.77 (17) | C71—C70—C66 | 110.9 (6) |
O5—P1—O6 | 113.26 (18) | C71—C70—C72 | 112.5 (6) |
O4—P1—O7 | 111.50 (18) | C66—C70—C72 | 113.6 (5) |
O5—P1—O7 | 112.96 (18) | C71—C70—H70 | 106.5 |
O6—P1—O7 | 96.29 (16) | C66—C70—H70 | 106.5 |
O8—P2—O9 | 116.55 (18) | C72—C70—H70 | 106.5 |
O8—P2—O10 | 110.89 (18) | C70—C71—H71A | 109.5 |
O9—P2—O10 | 109.84 (17) | C70—C71—H71B | 109.5 |
O8—P2—O11 | 104.57 (17) | H71A—C71—H71B | 109.5 |
O9—P2—O11 | 112.64 (17) | C70—C71—H71C | 109.5 |
O10—P2—O11 | 101.19 (16) | H71A—C71—H71C | 109.5 |
O12—P3—O13 | 116.17 (19) | H71B—C71—H71C | 109.5 |
O12—P3—O15 | 112.93 (19) | C70—C72—H72A | 109.5 |
O13—P3—O15 | 104.81 (18) | C70—C72—H72B | 109.5 |
O12—P3—O14 | 109.28 (17) | H72A—C72—H72B | 109.5 |
O13—P3—O14 | 111.48 (18) | C70—C72—H72C | 109.5 |
O15—P3—O14 | 101.10 (17) | H72A—C72—H72C | 109.5 |
O17—P4—O16 | 109.21 (18) | H72B—C72—H72C | 109.5 |
O17—P4—O19 | 110.01 (19) | C74—C73—C78 | 123.9 (5) |
O16—P4—O19 | 110.08 (19) | C74—C73—O18 | 117.6 (5) |
O17—P4—O18 | 114.58 (19) | C78—C73—O18 | 118.4 (5) |
O16—P4—O18 | 112.43 (19) | C73—C74—C75 | 116.8 (6) |
O19—P4—O18 | 100.20 (18) | C73—C74—C79 | 121.9 (6) |
O21—P5—O20 | 116.12 (18) | C75—C74—C79 | 121.1 (6) |
O21—P5—O22 | 110.54 (18) | C76—C75—C74 | 122.4 (7) |
O20—P5—O22 | 110.45 (18) | C76—C75—H75 | 118.8 |
O21—P5—O23 | 113.15 (18) | C74—C75—H75 | 118.8 |
O20—P5—O23 | 104.80 (18) | C77—C76—C75 | 118.8 (7) |
O22—P5—O23 | 100.57 (17) | C77—C76—H76 | 120.6 |
La1—O1—La2 | 139.37 (15) | C75—C76—H76 | 120.6 |
La1—O1—H1 | 122 (5) | C76—C77—C78 | 121.8 (6) |
La2—O1—H1 | 98 (5) | C76—C77—H77 | 119.1 |
La1—O2—H2A | 120.1 | C78—C77—H77 | 119.1 |
La1—O2—H2B | 119.9 | C73—C78—C77 | 116.2 (6) |
H2A—O2—H2B | 120.0 | C73—C78—C82 | 123.4 (5) |
La1—O3—H3A | 119.9 | C77—C78—C82 | 120.2 (6) |
La1—O3—H3B | 120.1 | C80—C79—C74 | 110.8 (6) |
H3A—O3—H3B | 120.0 | C80—C79—C81 | 109.6 (6) |
P1—O4—La1 | 97.26 (15) | C74—C79—C81 | 113.7 (7) |
P1—O5—La1 | 95.23 (14) | C80—C79—H79 | 107.5 |
C1—O6—P1 | 122.0 (3) | C74—C79—H79 | 107.5 |
C13—O7—P1 | 119.5 (3) | C81—C79—H79 | 107.5 |
P2—O8—La1 | 146.34 (18) | C79—C80—H80A | 109.5 |
P2—O9—La2 | 139.91 (17) | C79—C80—H80B | 109.5 |
C25—O10—P2 | 128.4 (3) | H80A—C80—H80B | 109.5 |
C37—O11—P2 | 123.9 (3) | C79—C80—H80C | 109.5 |
P3—O12—La1 | 140.41 (18) | H80A—C80—H80C | 109.5 |
P3—O13—La2 | 148.3 (2) | H80B—C80—H80C | 109.5 |
C49—O14—P3 | 125.1 (3) | C79—C81—H81A | 109.5 |
C61—O15—P3 | 124.8 (3) | C79—C81—H81B | 109.5 |
P4—O16—La2 | 97.34 (15) | H81A—C81—H81B | 109.5 |
P4—O17—La2 | 93.60 (14) | C79—C81—H81C | 109.5 |
C73—O18—P4 | 121.4 (3) | H81A—C81—H81C | 109.5 |
C85—O19—P4 | 131.7 (3) | H81B—C81—H81C | 109.5 |
P5—O20—La2 | 146.00 (18) | C78—C82—C83 | 111.9 (5) |
C97—O22—P5 | 124.6 (3) | C78—C82—C84 | 109.5 (5) |
C109—O23—P5 | 122.5 (3) | C83—C82—C84 | 111.3 (5) |
C2—C1—C6 | 124.9 (5) | C78—C82—H82 | 108.0 |
C2—C1—O6 | 117.9 (5) | C83—C82—H82 | 108.0 |
C6—C1—O6 | 117.1 (4) | C84—C82—H82 | 108.0 |
C1—C2—C3 | 116.1 (6) | C82—C83—H83A | 109.5 |
C1—C2—C7 | 123.1 (5) | C82—C83—H83B | 109.5 |
C3—C2—C7 | 120.8 (5) | H83A—C83—H83B | 109.5 |
C4—C3—C2 | 121.0 (6) | C82—C83—H83C | 109.5 |
C4—C3—H3 | 119.5 | H83A—C83—H83C | 109.5 |
C2—C3—H3 | 119.5 | H83B—C83—H83C | 109.5 |
C5—C4—C3 | 121.0 (6) | C82—C84—H84A | 109.5 |
C5—C4—H4 | 119.5 | C82—C84—H84B | 109.5 |
C3—C4—H4 | 119.5 | H84A—C84—H84B | 109.5 |
C4—C5—C6 | 121.2 (6) | C82—C84—H84C | 109.5 |
C4—C5—H5 | 119.4 | H84A—C84—H84C | 109.5 |
C6—C5—H5 | 119.4 | H84B—C84—H84C | 109.5 |
C1—C6—C5 | 115.7 (5) | C90—C85—C86 | 124.2 (5) |
C1—C6—C10 | 122.1 (4) | C90—C85—O19 | 118.0 (5) |
C5—C6—C10 | 122.1 (5) | C86—C85—O19 | 117.4 (5) |
C2—C7—C9 | 111.3 (5) | C87—C86—C85 | 116.7 (6) |
C2—C7—C8 | 110.4 (5) | C87—C86—C91 | 122.1 (5) |
C9—C7—C8 | 111.6 (5) | C85—C86—C91 | 121.1 (5) |
C2—C7—H7 | 107.8 | C88—C87—C86 | 120.9 (6) |
C9—C7—H7 | 107.8 | C88—C87—H87 | 119.5 |
C8—C7—H7 | 107.8 | C86—C87—H87 | 119.5 |
C7—C8—H8A | 109.5 | C87—C88—C89 | 121.3 (5) |
C7—C8—H8B | 109.5 | C87—C88—H88 | 119.4 |
H8A—C8—H8B | 109.5 | C89—C88—H88 | 119.4 |
C7—C8—H8C | 109.5 | C88—C89—C90 | 120.6 (6) |
H8A—C8—H8C | 109.5 | C88—C89—H89 | 119.7 |
H8B—C8—H8C | 109.5 | C90—C89—H89 | 119.7 |
C7—C9—H9A | 109.5 | C85—C90—C89 | 116.3 (5) |
C7—C9—H9B | 109.5 | C85—C90—C94 | 122.0 (5) |
H9A—C9—H9B | 109.5 | C89—C90—C94 | 121.6 (5) |
C7—C9—H9C | 109.5 | C92—C91—C86 | 110.0 (5) |
H9A—C9—H9C | 109.5 | C92—C91—C93 | 110.6 (6) |
H9B—C9—H9C | 109.5 | C86—C91—C93 | 112.6 (5) |
C6—C10—C11 | 108.6 (4) | C92—C91—H91 | 107.8 |
C6—C10—C12 | 114.3 (5) | C86—C91—H91 | 107.8 |
C11—C10—C12 | 110.8 (5) | C93—C91—H91 | 107.8 |
C6—C10—H10 | 107.7 | C91—C92—H92A | 109.5 |
C11—C10—H10 | 107.7 | C91—C92—H92B | 109.5 |
C12—C10—H10 | 107.7 | H92A—C92—H92B | 109.5 |
C10—C11—H11A | 109.5 | C91—C92—H92C | 109.5 |
C10—C11—H11B | 109.5 | H92A—C92—H92C | 109.5 |
H11A—C11—H11B | 109.5 | H92B—C92—H92C | 109.5 |
C10—C11—H11C | 109.5 | C91—C93—H93A | 109.5 |
H11A—C11—H11C | 109.5 | C91—C93—H93B | 109.5 |
H11B—C11—H11C | 109.5 | H93A—C93—H93B | 109.5 |
C10—C12—H12A | 109.5 | C91—C93—H93C | 109.5 |
C10—C12—H12B | 109.5 | H93A—C93—H93C | 109.5 |
H12A—C12—H12B | 109.5 | H93B—C93—H93C | 109.5 |
C10—C12—H12C | 109.5 | C90—C94—C95 | 109.2 (5) |
H12A—C12—H12C | 109.5 | C90—C94—C96 | 113.6 (5) |
H12B—C12—H12C | 109.5 | C95—C94—C96 | 111.0 (6) |
C18—C13—C14 | 123.4 (4) | C90—C94—H94 | 107.6 |
C18—C13—O7 | 118.9 (4) | C95—C94—H94 | 107.6 |
C14—C13—O7 | 117.6 (4) | C96—C94—H94 | 107.6 |
C15—C14—C13 | 116.6 (5) | C94—C95—H95A | 109.5 |
C15—C14—C19 | 122.1 (5) | C94—C95—H95B | 109.5 |
C13—C14—C19 | 120.8 (5) | H95A—C95—H95B | 109.5 |
C16—C15—C14 | 121.6 (5) | C94—C95—H95C | 109.5 |
C16—C15—H15 | 119.2 | H95A—C95—H95C | 109.5 |
C14—C15—H15 | 119.2 | H95B—C95—H95C | 109.5 |
C17—C16—C15 | 119.4 (5) | C94—C96—H96A | 109.5 |
C17—C16—H16 | 120.3 | C94—C96—H96B | 109.5 |
C15—C16—H16 | 120.3 | H96A—C96—H96B | 109.5 |
C16—C17—C18 | 121.5 (5) | C94—C96—H96C | 109.5 |
C16—C17—H17 | 119.3 | H96A—C96—H96C | 109.5 |
C18—C17—H17 | 119.3 | H96B—C96—H96C | 109.5 |
C13—C18—C17 | 117.2 (4) | C98—C97—C102 | 123.4 (5) |
C13—C18—C22 | 122.4 (4) | C98—C97—O22 | 118.0 (4) |
C17—C18—C22 | 120.3 (4) | C102—C97—O22 | 118.4 (4) |
C14—C19—C21 | 114.0 (5) | C99—C98—C97 | 117.5 (5) |
C14—C19—C20 | 109.2 (5) | C99—C98—C103 | 120.4 (5) |
C21—C19—C20 | 110.3 (5) | C97—C98—C103 | 122.0 (4) |
C14—C19—H19 | 107.7 | C98—C99—C100 | 121.3 (5) |
C21—C19—H19 | 107.7 | C98—C99—H99 | 119.3 |
C20—C19—H19 | 107.7 | C100—C99—H99 | 119.3 |
C19—C20—H20A | 109.5 | C99—C100—C101 | 119.8 (5) |
C19—C20—H20B | 109.5 | C99—C100—H100 | 120.1 |
H20A—C20—H20B | 109.5 | C101—C100—H100 | 120.1 |
C19—C20—H20C | 109.5 | C102—C101—C100 | 121.0 (5) |
H20A—C20—H20C | 109.5 | C102—C101—H101 | 119.5 |
H20B—C20—H20C | 109.5 | C100—C101—H101 | 119.5 |
C19—C21—H21A | 109.5 | C101—C102—C97 | 116.8 (5) |
C19—C21—H21B | 109.5 | C101—C102—C106 | 120.9 (5) |
H21A—C21—H21B | 109.5 | C97—C102—C106 | 122.2 (5) |
C19—C21—H21C | 109.5 | C104—C103—C98 | 111.8 (4) |
H21A—C21—H21C | 109.5 | C104—C103—C105 | 110.0 (4) |
H21B—C21—H21C | 109.5 | C98—C103—C105 | 112.1 (4) |
C18—C22—C23 | 113.5 (4) | C104—C103—H103 | 107.6 |
C18—C22—C24 | 109.1 (4) | C98—C103—H103 | 107.6 |
C23—C22—C24 | 110.1 (5) | C105—C103—H103 | 107.6 |
C18—C22—H22 | 108.0 | C103—C104—H10A | 109.5 |
C23—C22—H22 | 108.0 | C103—C104—H10B | 109.5 |
C24—C22—H22 | 108.0 | H10A—C104—H10B | 109.5 |
C22—C23—H23A | 109.5 | C103—C104—H10C | 109.5 |
C22—C23—H23B | 109.5 | H10A—C104—H10C | 109.5 |
H23A—C23—H23B | 109.5 | H10B—C104—H10C | 109.5 |
C22—C23—H23C | 109.5 | C103—C105—H10D | 109.5 |
H23A—C23—H23C | 109.5 | C103—C105—H10E | 109.5 |
H23B—C23—H23C | 109.5 | H10D—C105—H10E | 109.5 |
C22—C24—H24A | 109.5 | C103—C105—H10F | 109.5 |
C22—C24—H24B | 109.5 | H10D—C105—H10F | 109.5 |
H24A—C24—H24B | 109.5 | H10E—C105—H10F | 109.5 |
C22—C24—H24C | 109.5 | C102—C106—C108 | 111.6 (4) |
H24A—C24—H24C | 109.5 | C102—C106—C107 | 111.2 (5) |
H24B—C24—H24C | 109.5 | C108—C106—C107 | 111.1 (5) |
C30—C25—C26 | 122.8 (4) | C102—C106—H106 | 107.6 |
C30—C25—O10 | 117.9 (4) | C108—C106—H106 | 107.6 |
C26—C25—O10 | 119.0 (4) | C107—C106—H106 | 107.6 |
C27—C26—C25 | 117.0 (5) | C106—C107—H10G | 109.5 |
C27—C26—C31 | 119.8 (4) | C106—C107—H10H | 109.5 |
C25—C26—C31 | 123.2 (4) | H10G—C107—H10H | 109.5 |
C28—C27—C26 | 121.8 (5) | C106—C107—H10I | 109.5 |
C28—C27—H27 | 119.1 | H10G—C107—H10I | 109.5 |
C26—C27—H27 | 119.1 | H10H—C107—H10I | 109.5 |
C27—C28—C29 | 119.5 (5) | C106—C108—H10J | 109.5 |
C27—C28—H28 | 120.2 | C106—C108—H10K | 109.5 |
C29—C28—H28 | 120.2 | H10J—C108—H10K | 109.5 |
C28—C29—C30 | 121.6 (5) | C106—C108—H10L | 109.5 |
C28—C29—H29 | 119.2 | H10J—C108—H10L | 109.5 |
C30—C29—H29 | 119.2 | H10K—C108—H10L | 109.5 |
C29—C30—C25 | 117.3 (4) | C110—C109—C114 | 123.5 (5) |
C29—C30—C34 | 120.1 (4) | C110—C109—O23 | 118.2 (4) |
C25—C30—C34 | 122.6 (4) | C114—C109—O23 | 118.1 (4) |
C33—C31—C26 | 111.5 (4) | C111—C110—C109 | 117.1 (5) |
C33—C31—C32 | 110.4 (4) | C111—C110—C115 | 120.5 (5) |
C26—C31—C32 | 110.2 (4) | C109—C110—C115 | 122.3 (4) |
C33—C31—H31 | 108.2 | C110—C111—C112 | 122.0 (6) |
C26—C31—H31 | 108.2 | C110—C111—H111 | 119.0 |
C32—C31—H31 | 108.2 | C112—C111—H111 | 119.0 |
C31—C32—H32A | 109.5 | C113—C112—C111 | 119.3 (6) |
C31—C32—H32B | 109.5 | C113—C112—H112 | 120.3 |
H32A—C32—H32B | 109.5 | C111—C112—H112 | 120.3 |
C31—C32—H32C | 109.5 | C112—C113—C114 | 121.9 (6) |
H32A—C32—H32C | 109.5 | C112—C113—H113 | 119.0 |
H32B—C32—H32C | 109.5 | C114—C113—H113 | 119.0 |
C31—C33—H33A | 109.5 | C109—C114—C113 | 116.1 (5) |
C31—C33—H33B | 109.5 | C109—C114—C118 | 122.8 (5) |
H33A—C33—H33B | 109.5 | C113—C114—C118 | 121.0 (5) |
C31—C33—H33C | 109.5 | C116—C115—C110 | 109.8 (5) |
H33A—C33—H33C | 109.5 | C116—C115—C117 | 110.8 (5) |
H33B—C33—H33C | 109.5 | C110—C115—C117 | 112.1 (5) |
C36—C34—C30 | 110.6 (4) | C116—C115—H115 | 108.0 |
C36—C34—C35 | 111.3 (5) | C110—C115—H115 | 108.0 |
C30—C34—C35 | 111.9 (4) | C117—C115—H115 | 108.0 |
C36—C34—H34 | 107.6 | C115—C116—H11D | 109.5 |
C30—C34—H34 | 107.6 | C115—C116—H11E | 109.5 |
C35—C34—H34 | 107.6 | H11D—C116—H11E | 109.5 |
C34—C35—H35A | 109.5 | C115—C116—H11F | 109.5 |
C34—C35—H35B | 109.5 | H11D—C116—H11F | 109.5 |
H35A—C35—H35B | 109.5 | H11E—C116—H11F | 109.5 |
C34—C35—H35C | 109.5 | C115—C117—H11G | 109.5 |
H35A—C35—H35C | 109.5 | C115—C117—H11H | 109.5 |
H35B—C35—H35C | 109.5 | H11G—C117—H11H | 109.5 |
C34—C36—H36A | 109.5 | C115—C117—H11I | 109.5 |
C34—C36—H36B | 109.5 | H11G—C117—H11I | 109.5 |
H36A—C36—H36B | 109.5 | H11H—C117—H11I | 109.5 |
C34—C36—H36C | 109.5 | C114—C118—C119 | 110.6 (5) |
H36A—C36—H36C | 109.5 | C114—C118—C120 | 112.9 (5) |
H36B—C36—H36C | 109.5 | C119—C118—C120 | 111.0 (5) |
C38—C37—C42 | 123.2 (4) | C114—C118—H118 | 107.3 |
C38—C37—O11 | 118.9 (4) | C119—C118—H118 | 107.3 |
C42—C37—O11 | 117.8 (4) | C120—C118—H118 | 107.3 |
C37—C38—C39 | 117.3 (5) | C118—C119—H11J | 109.5 |
C37—C38—C43 | 123.4 (4) | C118—C119—H11K | 109.5 |
C39—C38—C43 | 119.2 (5) | H11J—C119—H11K | 109.5 |
C40—C39—C38 | 121.1 (5) | C118—C119—H11L | 109.5 |
C40—C39—H39 | 119.4 | H11J—C119—H11L | 109.5 |
C38—C39—H39 | 119.4 | H11K—C119—H11L | 109.5 |
C41—C40—C39 | 119.4 (5) | C118—C120—H11M | 109.5 |
C41—C40—H40 | 120.3 | C118—C120—H11N | 109.5 |
C39—C40—H40 | 120.3 | H11M—C120—H11N | 109.5 |
C40—C41—C42 | 122.3 (5) | C118—C120—H11O | 109.5 |
C40—C41—H41 | 118.9 | H11M—C120—H11O | 109.5 |
C42—C41—H41 | 118.9 | H11N—C120—H11O | 109.5 |
C41—C42—C37 | 116.4 (5) | C122—C121—H21D | 109.5 |
C41—C42—C46 | 120.5 (4) | C122—C121—H21E | 109.5 |
C37—C42—C46 | 123.0 (4) | H21D—C121—H21E | 109.5 |
C38—C43—C45 | 112.7 (4) | C122—C121—H21F | 109.5 |
C38—C43—C44 | 110.8 (4) | H21D—C121—H21F | 109.5 |
C45—C43—C44 | 109.8 (4) | H21E—C121—H21F | 109.5 |
C38—C43—H43 | 107.8 | C123—C122—C121 | 116.8 (7) |
C45—C43—H43 | 107.8 | C123—C122—H22D | 108.1 |
C44—C43—H43 | 107.8 | C121—C122—H22D | 108.1 |
C43—C44—H44A | 109.5 | C123—C122—H22E | 108.1 |
C43—C44—H44B | 109.5 | C121—C122—H22E | 108.1 |
H44A—C44—H44B | 109.5 | H22D—C122—H22E | 107.3 |
C43—C44—H44C | 109.5 | C122—C123—C124 | 118.4 (8) |
H44A—C44—H44C | 109.5 | C122—C123—H23D | 107.7 |
H44B—C44—H44C | 109.5 | C124—C123—H23D | 107.7 |
C43—C45—H45A | 109.5 | C122—C123—H23E | 107.7 |
C43—C45—H45B | 109.5 | C124—C123—H23E | 107.7 |
H45A—C45—H45B | 109.5 | H23D—C123—H23E | 107.1 |
C43—C45—H45C | 109.5 | C125—C124—C123 | 112.5 (7) |
H45A—C45—H45C | 109.5 | C125—C124—H24D | 109.1 |
H45B—C45—H45C | 109.5 | C123—C124—H24D | 109.1 |
C48—C46—C47 | 110.1 (4) | C125—C124—H24E | 109.1 |
C48—C46—C42 | 111.6 (4) | C123—C124—H24E | 109.1 |
C47—C46—C42 | 112.2 (4) | H24D—C124—H24E | 107.8 |
C48—C46—H46 | 107.6 | C124—C125—C126 | 111.5 (7) |
C47—C46—H46 | 107.6 | C124—C125—H25D | 109.3 |
C42—C46—H46 | 107.6 | C126—C125—H25D | 109.3 |
C46—C47—H47A | 109.5 | C124—C125—H25E | 109.3 |
C46—C47—H47B | 109.5 | C126—C125—H25E | 109.3 |
H47A—C47—H47B | 109.5 | H25D—C125—H25E | 108.0 |
C46—C47—H47C | 109.5 | C125—C126—H26D | 109.5 |
H47A—C47—H47C | 109.5 | C125—C126—H26E | 109.5 |
H47B—C47—H47C | 109.5 | H26D—C126—H26E | 109.5 |
C46—C48—H48A | 109.5 | C125—C126—H26F | 109.5 |
C46—C48—H48B | 109.5 | H26D—C126—H26F | 109.5 |
H48A—C48—H48B | 109.5 | H26E—C126—H26F | 109.5 |
C46—C48—H48C | 109.5 | C128—C127—H27D | 109.5 |
H48A—C48—H48C | 109.5 | C128—C127—H27E | 109.5 |
H48B—C48—H48C | 109.5 | H27D—C127—H27E | 109.5 |
C54—C49—C50 | 123.3 (4) | C128—C127—H27F | 109.5 |
C54—C49—O14 | 117.7 (4) | H27D—C127—H27F | 109.5 |
C50—C49—O14 | 119.0 (4) | H27E—C127—H27F | 109.5 |
C51—C50—C49 | 116.9 (5) | C127—C128—C129 | 113.8 (7) |
C51—C50—C55 | 120.6 (4) | C127—C128—H28D | 108.8 |
C49—C50—C55 | 122.4 (4) | C129—C128—H28D | 108.8 |
C52—C51—C50 | 121.9 (5) | C127—C128—H28E | 108.8 |
C52—C51—H51 | 119.0 | C129—C128—H28E | 108.8 |
C50—C51—H51 | 119.0 | H28D—C128—H28E | 107.7 |
C51—C52—C53 | 119.5 (5) | C130—C129—C128 | 113.3 (7) |
C51—C52—H52 | 120.3 | C130—C129—H29D | 108.9 |
C53—C52—H52 | 120.3 | C128—C129—H29D | 108.9 |
C52—C53—C54 | 122.1 (5) | C130—C129—H29E | 108.9 |
C52—C53—H53 | 118.9 | C128—C129—H29E | 108.9 |
C54—C53—H53 | 118.9 | H29D—C129—H29E | 107.7 |
C53—C54—C49 | 116.3 (4) | C131—C130—C129 | 115.7 (8) |
C53—C54—C58 | 120.8 (5) | C131—C130—H30D | 108.3 |
C49—C54—C58 | 122.9 (4) | C129—C130—H30D | 108.3 |
C50—C55—C56 | 110.7 (4) | C131—C130—H30E | 108.3 |
C50—C55—C57 | 112.2 (5) | C129—C130—H30E | 108.3 |
C56—C55—C57 | 111.1 (4) | H30D—C130—H30E | 107.4 |
C50—C55—H55 | 107.5 | C130—C131—C132 | 115.0 (8) |
C56—C55—H55 | 107.5 | C130—C131—H31D | 108.5 |
C57—C55—H55 | 107.5 | C132—C131—H31D | 108.5 |
C55—C56—H56A | 109.5 | C130—C131—H31E | 108.5 |
C55—C56—H56B | 109.5 | C132—C131—H31E | 108.5 |
H56A—C56—H56B | 109.5 | H31D—C131—H31E | 107.5 |
C55—C56—H56C | 109.5 | C131—C132—H32D | 109.5 |
H56A—C56—H56C | 109.5 | C131—C132—H32E | 109.5 |
H56B—C56—H56C | 109.5 | H32D—C132—H32E | 109.5 |
C55—C57—H57A | 109.5 | C131—C132—H32F | 109.5 |
C55—C57—H57B | 109.5 | H32D—C132—H32F | 109.5 |
H57A—C57—H57B | 109.5 | H32E—C132—H32F | 109.5 |
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1···O21 | 0.84 (2) | 2.00 (2) | 2.828 (4) | 169 (7) |
O3—H3B···O21 | 0.85 | 1.83 | 2.668 (4) | 167 |
[Nd2(C24H34O4P)4(OH)(H2O)4]·2C6H14 | Z = 2 |
Mr = 2665.35 | F(000) = 2820 |
Triclinic, P1 | Dx = 1.255 Mg m−3 |
a = 15.094 (7) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 17.491 (8) Å | Cell parameters from 9843 reflections |
c = 27.444 (13) Å | θ = 2.1–30.3° |
α = 102.142 (7)° | µ = 0.85 mm−1 |
β = 95.211 (7)° | T = 150 K |
γ = 90.412 (7)° | Block, colourless |
V = 7051 (6) Å3 | 0.40 × 0.25 × 0.20 mm |
Bruker SMART APEXII diffractometer | 30708 independent reflections |
Radiation source: fine-focus sealed tube | 25175 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.045 |
ω scans | θmax = 27.0°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Bruker, 2008) | h = −19→19 |
Tmin = 0.728, Tmax = 0.849 | k = −22→22 |
67443 measured reflections | l = −35→35 |
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)] = 0.037 | Hydrogen site location: mixed |
wR(F2) = 0.102 | H 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 parameters | Δρmax = 0.94 e Å−3 |
43 restraints | Δρmin = −0.71 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | ||
Nd1 | 0.40393 (2) | 0.29948 (2) | 0.69290 (2) | 0.01512 (4) | |
Nd2 | 0.35106 (2) | 0.18921 (2) | 0.81079 (2) | 0.01664 (4) | |
P1 | 0.49833 (4) | 0.33597 (4) | 0.60790 (2) | 0.01782 (13) | |
P2 | 0.52430 (4) | 0.13193 (4) | 0.73062 (2) | 0.01664 (13) | |
P3 | 0.24862 (4) | 0.13661 (4) | 0.67983 (2) | 0.01731 (13) | |
P4 | 0.27061 (5) | 0.10443 (4) | 0.88335 (2) | 0.01852 (13) | |
P5 | 0.27196 (4) | 0.49555 (4) | 0.82017 (2) | 0.01934 (14) | |
O1 | 0.37608 (13) | 0.29403 (10) | 0.77402 (7) | 0.0208 (4) | |
H1 | 0.3506 (18) | 0.3327 (13) | 0.7867 (10) | 0.020 (8)* | |
O2 | 0.26001 (12) | 0.36828 (11) | 0.69648 (7) | 0.0251 (4) | |
H2A | 0.266530 | 0.410364 | 0.718709 | 0.030* | |
H2B | 0.212070 | 0.352264 | 0.678379 | 0.030* | |
O3 | 0.42906 (13) | 0.44377 (11) | 0.72794 (7) | 0.0265 (4) | |
H3A | 0.382311 | 0.462404 | 0.740436 | 0.032* | |
H3B | 0.476671 | 0.469714 | 0.727346 | 0.032* | |
O4 | 0.31724 (16) | 0.30343 (11) | 0.87580 (8) | 0.0357 (5) | |
H4A | 0.301037 | 0.296763 | 0.903512 | 0.043* | |
H4B | 0.321837 | 0.349362 | 0.870439 | 0.043* | |
O5 | 0.49407 (14) | 0.24894 (13) | 0.86085 (8) | 0.0366 (5) | |
H5A | 0.491342 | 0.298525 | 0.867949 | 0.044* | |
H5B | 0.538222 | 0.223085 | 0.869269 | 0.044* | |
O6 | 0.54155 (12) | 0.33554 (10) | 0.65932 (7) | 0.0206 (4) | |
O7 | 0.39990 (12) | 0.32279 (10) | 0.60757 (6) | 0.0207 (4) | |
O8 | 0.52408 (12) | 0.41272 (10) | 0.58922 (6) | 0.0211 (4) | |
O9 | 0.53547 (13) | 0.27033 (10) | 0.56763 (7) | 0.0239 (4) | |
O10 | 0.49642 (12) | 0.19486 (10) | 0.70402 (7) | 0.0206 (4) | |
O11 | 0.47168 (12) | 0.12343 (10) | 0.77285 (7) | 0.0221 (4) | |
O12 | 0.52386 (12) | 0.05403 (10) | 0.68891 (6) | 0.0182 (4) | |
O13 | 0.62782 (12) | 0.14060 (10) | 0.74981 (6) | 0.0202 (4) | |
O14 | 0.30258 (12) | 0.19351 (10) | 0.66026 (7) | 0.0207 (4) | |
O15 | 0.26536 (12) | 0.13833 (10) | 0.73453 (7) | 0.0223 (4) | |
O16 | 0.14583 (12) | 0.14693 (11) | 0.66377 (7) | 0.0230 (4) | |
O17 | 0.26050 (12) | 0.04816 (10) | 0.65333 (6) | 0.0199 (4) | |
O18 | 0.21909 (12) | 0.14302 (11) | 0.84626 (7) | 0.0217 (4) | |
O19 | 0.36812 (12) | 0.11244 (11) | 0.87863 (7) | 0.0228 (4) | |
O20 | 0.24452 (12) | 0.01461 (10) | 0.87754 (6) | 0.0213 (4) | |
O21 | 0.24454 (13) | 0.13714 (10) | 0.93883 (6) | 0.0226 (4) | |
O22 | 0.28040 (12) | 0.50345 (11) | 0.76769 (7) | 0.0237 (4) | |
O23 | 0.29083 (13) | 0.41766 (10) | 0.83130 (7) | 0.0260 (4) | |
O24 | 0.17527 (12) | 0.51690 (10) | 0.83755 (7) | 0.0222 (4) | |
O25 | 0.33111 (12) | 0.56289 (10) | 0.85825 (7) | 0.0202 (4) | |
C1 | 0.5088 (2) | 0.48786 (15) | 0.61822 (10) | 0.0245 (6) | |
C2 | 0.4265 (2) | 0.52193 (16) | 0.61044 (11) | 0.0289 (6) | |
C3 | 0.4167 (2) | 0.59728 (19) | 0.63832 (13) | 0.0406 (8) | |
H3 | 0.361913 | 0.622639 | 0.634266 | 0.049* | |
C4 | 0.4842 (3) | 0.6357 (2) | 0.67149 (13) | 0.0492 (9) | |
H4 | 0.475558 | 0.686998 | 0.690044 | 0.059* | |
C5 | 0.5643 (3) | 0.60060 (19) | 0.67805 (12) | 0.0418 (8) | |
H5 | 0.610054 | 0.628093 | 0.701358 | 0.050* | |
C6 | 0.5802 (2) | 0.52546 (17) | 0.65132 (11) | 0.0299 (6) | |
C7 | 0.3521 (2) | 0.48297 (18) | 0.57247 (12) | 0.0323 (7) | |
H7 | 0.370189 | 0.428570 | 0.558143 | 0.039* | |
C8 | 0.2652 (2) | 0.4774 (2) | 0.59638 (15) | 0.0501 (9) | |
H8A | 0.275021 | 0.448522 | 0.623293 | 0.075* | |
H8B | 0.219499 | 0.449926 | 0.570973 | 0.075* | |
H8C | 0.245563 | 0.530138 | 0.610183 | 0.075* | |
C9 | 0.3380 (3) | 0.5263 (2) | 0.52956 (13) | 0.0425 (8) | |
H9A | 0.393833 | 0.528413 | 0.514157 | 0.064* | |
H9B | 0.319231 | 0.579670 | 0.542610 | 0.064* | |
H9C | 0.291952 | 0.498731 | 0.504423 | 0.064* | |
C10 | 0.6691 (2) | 0.48748 (18) | 0.65616 (11) | 0.0324 (7) | |
H10 | 0.657376 | 0.431702 | 0.657624 | 0.039* | |
C11 | 0.7190 (2) | 0.4874 (2) | 0.60984 (14) | 0.0478 (9) | |
H11A | 0.683024 | 0.459044 | 0.579868 | 0.072* | |
H11B | 0.775975 | 0.461620 | 0.613326 | 0.072* | |
H11C | 0.729829 | 0.541382 | 0.606749 | 0.072* | |
C12 | 0.7276 (3) | 0.5253 (2) | 0.70393 (14) | 0.0474 (9) | |
H12A | 0.693471 | 0.528664 | 0.732978 | 0.071* | |
H12B | 0.746845 | 0.577971 | 0.701627 | 0.071* | |
H12C | 0.779962 | 0.493469 | 0.707693 | 0.071* | |
C13 | 0.58909 (19) | 0.26741 (15) | 0.52788 (10) | 0.0227 (6) | |
C14 | 0.5460 (2) | 0.26657 (16) | 0.48081 (10) | 0.0263 (6) | |
C15 | 0.6001 (2) | 0.25450 (17) | 0.44114 (11) | 0.0340 (7) | |
H15 | 0.574010 | 0.253378 | 0.408158 | 0.041* | |
C16 | 0.6900 (2) | 0.24427 (18) | 0.44893 (12) | 0.0382 (8) | |
H16 | 0.725113 | 0.236118 | 0.421364 | 0.046* | |
C17 | 0.7297 (2) | 0.24572 (17) | 0.49630 (12) | 0.0322 (7) | |
H17 | 0.791994 | 0.238762 | 0.500997 | 0.039* | |
C18 | 0.67992 (19) | 0.25722 (16) | 0.53754 (11) | 0.0266 (6) | |
C19 | 0.4469 (2) | 0.27678 (17) | 0.47188 (11) | 0.0308 (6) | |
H19 | 0.420996 | 0.278215 | 0.504303 | 0.037* | |
C20 | 0.4028 (3) | 0.2079 (2) | 0.43374 (16) | 0.0553 (10) | |
H20A | 0.415250 | 0.159311 | 0.445161 | 0.083* | |
H20B | 0.426434 | 0.205223 | 0.401336 | 0.083* | |
H20C | 0.338368 | 0.214979 | 0.430200 | 0.083* | |
C21 | 0.4266 (3) | 0.3537 (2) | 0.45661 (15) | 0.0488 (9) | |
H21A | 0.459757 | 0.396349 | 0.480214 | 0.073* | |
H21B | 0.362626 | 0.362867 | 0.456909 | 0.073* | |
H21C | 0.444125 | 0.351454 | 0.422841 | 0.073* | |
C22 | 0.7202 (2) | 0.25635 (18) | 0.59008 (11) | 0.0313 (7) | |
H22 | 0.694151 | 0.300468 | 0.613342 | 0.038* | |
C23 | 0.6947 (2) | 0.18040 (19) | 0.60563 (13) | 0.0392 (8) | |
H23A | 0.629729 | 0.175219 | 0.604022 | 0.059* | |
H23B | 0.720382 | 0.181827 | 0.639920 | 0.059* | |
H23C | 0.717649 | 0.135650 | 0.582871 | 0.059* | |
C24 | 0.8214 (2) | 0.2688 (2) | 0.59741 (14) | 0.0484 (9) | |
H24A | 0.837493 | 0.316978 | 0.587096 | 0.073* | |
H24B | 0.849363 | 0.224297 | 0.577036 | 0.073* | |
H24C | 0.842114 | 0.272955 | 0.632786 | 0.073* | |
C25 | 0.55582 (17) | −0.01740 (15) | 0.69952 (9) | 0.0200 (5) | |
C26 | 0.49701 (19) | −0.06637 (15) | 0.71573 (10) | 0.0238 (6) | |
C27 | 0.5319 (2) | −0.13498 (17) | 0.72691 (12) | 0.0335 (7) | |
H27 | 0.494473 | −0.169368 | 0.738947 | 0.040* | |
C28 | 0.6193 (2) | −0.15422 (18) | 0.72096 (13) | 0.0375 (7) | |
H28 | 0.641837 | −0.200675 | 0.729612 | 0.045* | |
C29 | 0.6741 (2) | −0.10575 (17) | 0.70238 (12) | 0.0320 (7) | |
H29 | 0.733484 | −0.120549 | 0.697114 | 0.038* | |
C30 | 0.64427 (18) | −0.03587 (15) | 0.69121 (10) | 0.0225 (5) | |
C31 | 0.39936 (18) | −0.04955 (16) | 0.71982 (10) | 0.0242 (6) | |
H31 | 0.388143 | 0.002410 | 0.711021 | 0.029* | |
C32 | 0.3732 (2) | −0.04476 (19) | 0.77299 (12) | 0.0366 (7) | |
H32A | 0.414425 | −0.008665 | 0.796844 | 0.055* | |
H32B | 0.376044 | −0.096808 | 0.780929 | 0.055* | |
H32C | 0.312506 | −0.025747 | 0.775207 | 0.055* | |
C33 | 0.3407 (2) | −0.11088 (17) | 0.68254 (12) | 0.0327 (7) | |
H33A | 0.354571 | −0.110391 | 0.648405 | 0.049* | |
H33B | 0.277913 | −0.098741 | 0.685741 | 0.049* | |
H33C | 0.351971 | −0.162770 | 0.689584 | 0.049* | |
C34 | 0.70519 (18) | 0.01488 (16) | 0.66884 (10) | 0.0247 (6) | |
H34 | 0.671645 | 0.061967 | 0.663473 | 0.030* | |
C35 | 0.7894 (2) | 0.04303 (19) | 0.70339 (12) | 0.0337 (7) | |
H35A | 0.825315 | 0.076697 | 0.687982 | 0.051* | |
H35B | 0.824004 | −0.002194 | 0.708736 | 0.051* | |
H35C | 0.773035 | 0.072659 | 0.735605 | 0.051* | |
C36 | 0.7307 (2) | −0.02953 (18) | 0.61783 (11) | 0.0335 (7) | |
H36A | 0.676693 | −0.044540 | 0.595014 | 0.050* | |
H36B | 0.762686 | −0.076610 | 0.622066 | 0.050* | |
H36C | 0.768998 | 0.004194 | 0.603835 | 0.050* | |
C37 | 0.66322 (18) | 0.18302 (16) | 0.79697 (10) | 0.0233 (6) | |
C38 | 0.67726 (19) | 0.14324 (18) | 0.83583 (10) | 0.0287 (6) | |
C39 | 0.7177 (2) | 0.1866 (2) | 0.88138 (11) | 0.0372 (8) | |
H39 | 0.727346 | 0.162115 | 0.909112 | 0.045* | |
C40 | 0.7438 (2) | 0.2641 (2) | 0.88698 (12) | 0.0406 (8) | |
H40 | 0.771087 | 0.292116 | 0.918258 | 0.049* | |
C41 | 0.7303 (2) | 0.30069 (19) | 0.84721 (11) | 0.0347 (7) | |
H41 | 0.748996 | 0.353829 | 0.851333 | 0.042* | |
C42 | 0.68958 (18) | 0.26103 (17) | 0.80085 (10) | 0.0262 (6) | |
C43 | 0.6540 (2) | 0.05729 (19) | 0.83047 (12) | 0.0364 (7) | |
H43 | 0.624409 | 0.037318 | 0.795968 | 0.044* | |
C44 | 0.7386 (3) | 0.0107 (2) | 0.83647 (14) | 0.0496 (9) | |
H44A | 0.778667 | 0.018456 | 0.811668 | 0.074* | |
H44B | 0.722635 | −0.044993 | 0.831368 | 0.074* | |
H44C | 0.768418 | 0.028971 | 0.870221 | 0.074* | |
C45 | 0.5896 (2) | 0.0437 (2) | 0.86801 (14) | 0.0460 (9) | |
H45A | 0.535834 | 0.073733 | 0.864006 | 0.069* | |
H45B | 0.618252 | 0.060788 | 0.902137 | 0.069* | |
H45C | 0.573446 | −0.012095 | 0.861911 | 0.069* | |
C46 | 0.67680 (19) | 0.30303 (17) | 0.75767 (10) | 0.0265 (6) | |
H46 | 0.639319 | 0.268079 | 0.729751 | 0.032* | |
C47 | 0.7655 (2) | 0.3182 (2) | 0.73826 (13) | 0.0418 (8) | |
H47A | 0.795734 | 0.268649 | 0.728786 | 0.063* | |
H47B | 0.802847 | 0.353884 | 0.764568 | 0.063* | |
H47C | 0.754722 | 0.341849 | 0.708975 | 0.063* | |
C48 | 0.6275 (2) | 0.37907 (18) | 0.77240 (12) | 0.0356 (7) | |
H48A | 0.571546 | 0.368181 | 0.785537 | 0.053* | |
H48B | 0.614614 | 0.401960 | 0.742943 | 0.053* | |
H48C | 0.664566 | 0.415900 | 0.798192 | 0.053* | |
C49 | 0.10911 (17) | 0.21945 (16) | 0.66023 (11) | 0.0256 (6) | |
C50 | 0.06931 (18) | 0.26095 (18) | 0.70210 (12) | 0.0317 (7) | |
C51 | 0.0302 (2) | 0.33119 (19) | 0.69754 (13) | 0.0395 (8) | |
H51 | 0.002876 | 0.360938 | 0.724977 | 0.047* | |
C52 | 0.0304 (2) | 0.35834 (19) | 0.65401 (14) | 0.0437 (9) | |
H52 | 0.003825 | 0.406771 | 0.651909 | 0.052* | |
C53 | 0.0689 (2) | 0.31566 (19) | 0.61305 (13) | 0.0380 (8) | |
H53 | 0.068136 | 0.335195 | 0.583230 | 0.046* | |
C54 | 0.10882 (19) | 0.24462 (17) | 0.61507 (11) | 0.0292 (6) | |
C55 | 0.0710 (2) | 0.23214 (18) | 0.75041 (12) | 0.0330 (7) | |
H55 | 0.098855 | 0.179698 | 0.744790 | 0.040* | |
C56 | 0.1273 (2) | 0.2858 (2) | 0.79216 (13) | 0.0439 (8) | |
H56A | 0.185634 | 0.294799 | 0.781005 | 0.066* | |
H56B | 0.135109 | 0.261680 | 0.821367 | 0.066* | |
H56C | 0.097804 | 0.335857 | 0.801237 | 0.066* | |
C57 | −0.0233 (2) | 0.2218 (2) | 0.76609 (16) | 0.0532 (10) | |
H57A | −0.060498 | 0.189804 | 0.737941 | 0.080* | |
H57B | −0.049642 | 0.273253 | 0.775715 | 0.080* | |
H57C | −0.019669 | 0.195948 | 0.794567 | 0.080* | |
C58 | 0.1451 (2) | 0.19603 (18) | 0.56877 (11) | 0.0317 (7) | |
H58 | 0.182639 | 0.154545 | 0.579479 | 0.038* | |
C59 | 0.0675 (2) | 0.1555 (2) | 0.53237 (12) | 0.0424 (8) | |
H59A | 0.032010 | 0.123878 | 0.549347 | 0.064* | |
H59B | 0.090916 | 0.121695 | 0.503465 | 0.064* | |
H59C | 0.030051 | 0.195091 | 0.521008 | 0.064* | |
C60 | 0.2030 (2) | 0.2442 (2) | 0.54278 (13) | 0.0424 (8) | |
H60A | 0.251602 | 0.270386 | 0.566693 | 0.064* | |
H60B | 0.166679 | 0.283557 | 0.530319 | 0.064* | |
H60C | 0.227715 | 0.209618 | 0.514663 | 0.064* | |
C61 | 0.23320 (17) | 0.01658 (15) | 0.60221 (10) | 0.0206 (5) | |
C62 | 0.14852 (18) | −0.01852 (16) | 0.59024 (10) | 0.0246 (6) | |
C63 | 0.1220 (2) | −0.04746 (18) | 0.53959 (11) | 0.0323 (7) | |
H63 | 0.064085 | −0.070163 | 0.529826 | 0.039* | |
C64 | 0.1792 (2) | −0.04351 (19) | 0.50329 (11) | 0.0351 (7) | |
H64 | 0.159772 | −0.062190 | 0.468900 | 0.042* | |
C65 | 0.2641 (2) | −0.01258 (18) | 0.51707 (11) | 0.0303 (6) | |
H65 | 0.303267 | −0.012023 | 0.491921 | 0.036* | |
C66 | 0.29410 (18) | 0.01796 (15) | 0.56696 (10) | 0.0223 (5) | |
C67 | 0.0872 (2) | −0.03048 (18) | 0.62908 (11) | 0.0328 (7) | |
H67 | 0.116468 | −0.005371 | 0.662898 | 0.039* | |
C68 | 0.0749 (3) | −0.1183 (2) | 0.62723 (14) | 0.0498 (10) | |
H68A | 0.133276 | −0.141468 | 0.631607 | 0.075* | |
H68B | 0.044295 | −0.143847 | 0.594797 | 0.075* | |
H68C | 0.039330 | −0.125710 | 0.654110 | 0.075* | |
C69 | −0.0032 (2) | 0.0063 (2) | 0.62244 (14) | 0.0466 (9) | |
H69A | 0.005132 | 0.062602 | 0.624760 | 0.070* | |
H69B | −0.039535 | −0.002333 | 0.648731 | 0.070* | |
H69C | −0.033302 | −0.017782 | 0.589575 | 0.070* | |
C70 | 0.39003 (18) | 0.04661 (16) | 0.58114 (11) | 0.0258 (6) | |
H70 | 0.397558 | 0.068311 | 0.618058 | 0.031* | |
C71 | 0.4140 (2) | 0.11169 (19) | 0.55475 (14) | 0.0409 (8) | |
H71A | 0.376569 | 0.156746 | 0.564954 | 0.061* | |
H71B | 0.403939 | 0.092570 | 0.518419 | 0.061* | |
H71C | 0.476715 | 0.127440 | 0.563963 | 0.061* | |
C72 | 0.4534 (2) | −0.02161 (19) | 0.56950 (13) | 0.0364 (7) | |
H72A | 0.438391 | −0.062135 | 0.587430 | 0.055* | |
H72B | 0.514827 | −0.002698 | 0.580240 | 0.055* | |
H72C | 0.447527 | −0.043593 | 0.533406 | 0.055* | |
C73 | 0.16349 (18) | −0.01071 (15) | 0.89270 (10) | 0.0227 (6) | |
C74 | 0.1655 (2) | −0.02714 (16) | 0.94043 (11) | 0.0280 (6) | |
C75 | 0.0853 (2) | −0.05315 (18) | 0.95394 (12) | 0.0384 (8) | |
H75 | 0.083929 | −0.064965 | 0.986108 | 0.046* | |
C76 | 0.0086 (2) | −0.06215 (19) | 0.92219 (14) | 0.0432 (9) | |
H76 | −0.045370 | −0.078467 | 0.932740 | 0.052* | |
C77 | 0.0102 (2) | −0.04731 (18) | 0.87464 (14) | 0.0386 (8) | |
H77 | −0.042937 | −0.054066 | 0.852671 | 0.046* | |
C78 | 0.0885 (2) | −0.02259 (16) | 0.85831 (11) | 0.0298 (6) | |
C79 | 0.2497 (2) | −0.01980 (17) | 0.97555 (11) | 0.0336 (7) | |
H79 | 0.297353 | 0.004989 | 0.960491 | 0.040* | |
C80 | 0.2803 (3) | −0.1014 (2) | 0.98161 (14) | 0.0574 (11) | |
H80A | 0.288083 | −0.133960 | 0.948633 | 0.086* | |
H80B | 0.235214 | −0.125989 | 0.997355 | 0.086* | |
H80C | 0.336870 | −0.096297 | 1.002699 | 0.086* | |
C81 | 0.2377 (3) | 0.0312 (2) | 1.02678 (12) | 0.0520 (10) | |
H81A | 0.218634 | 0.083113 | 1.022791 | 0.078* | |
H81B | 0.294251 | 0.036148 | 1.047902 | 0.078* | |
H81C | 0.192418 | 0.006948 | 1.042560 | 0.078* | |
C82 | 0.0931 (2) | −0.01584 (19) | 0.80425 (12) | 0.0381 (8) | |
H82 | 0.141364 | 0.023247 | 0.803565 | 0.046* | |
C83 | 0.0071 (4) | 0.0114 (3) | 0.78088 (19) | 0.0881 (17) | |
H83A | 0.017604 | 0.025121 | 0.749006 | 0.132* | |
H83B | −0.013501 | 0.057438 | 0.803614 | 0.132* | |
H83C | −0.038366 | −0.030637 | 0.774948 | 0.132* | |
C84 | 0.1175 (3) | −0.0935 (2) | 0.77356 (13) | 0.0566 (10) | |
H84A | 0.170091 | −0.112966 | 0.790339 | 0.085* | |
H84B | 0.130756 | −0.086927 | 0.740345 | 0.085* | |
H84C | 0.067713 | −0.131098 | 0.770032 | 0.085* | |
C85 | 0.2457 (2) | 0.21759 (16) | 0.96035 (10) | 0.0258 (6) | |
C86 | 0.3229 (2) | 0.25184 (18) | 0.98820 (11) | 0.0344 (7) | |
C87 | 0.3212 (3) | 0.3321 (2) | 1.00870 (14) | 0.0494 (10) | |
H87 | 0.372482 | 0.357802 | 1.028053 | 0.059* | |
C88 | 0.2480 (3) | 0.3737 (2) | 1.00144 (15) | 0.0554 (11) | |
H88 | 0.249883 | 0.428658 | 1.014227 | 0.066* | |
C89 | 0.1703 (3) | 0.3381 (2) | 0.97575 (14) | 0.0479 (9) | |
H89 | 0.119138 | 0.368491 | 0.972395 | 0.057* | |
C90 | 0.1660 (2) | 0.25755 (18) | 0.95456 (11) | 0.0320 (7) | |
C91 | 0.4052 (2) | 0.2056 (2) | 0.99835 (13) | 0.0457 (9) | |
H91 | 0.396271 | 0.151919 | 0.976792 | 0.055* | |
C92 | 0.4902 (3) | 0.2403 (4) | 0.9857 (2) | 0.0917 (19) | |
H92A | 0.484770 | 0.242384 | 0.950112 | 0.138* | |
H92B | 0.540323 | 0.207734 | 0.992661 | 0.138* | |
H92C | 0.500464 | 0.293353 | 1.006027 | 0.138* | |
C93 | 0.4156 (3) | 0.1970 (3) | 1.05301 (17) | 0.0769 (14) | |
H93A | 0.464624 | 0.162138 | 1.057816 | 0.115* | |
H93B | 0.360286 | 0.174942 | 1.061134 | 0.115* | |
H93C | 0.428426 | 0.248483 | 1.075028 | 0.115* | |
C94 | 0.0808 (2) | 0.2146 (2) | 0.93005 (12) | 0.0376 (7) | |
H94 | 0.095781 | 0.176081 | 0.899690 | 0.045* | |
C95 | 0.0106 (3) | 0.2686 (3) | 0.91309 (15) | 0.0593 (11) | |
H95A | 0.037325 | 0.301520 | 0.893199 | 0.089* | |
H95B | −0.011856 | 0.301937 | 0.942513 | 0.089* | |
H95C | −0.038719 | 0.237053 | 0.892702 | 0.089* | |
C96 | 0.0415 (2) | 0.1687 (2) | 0.96528 (15) | 0.0480 (9) | |
H96A | 0.085376 | 0.132061 | 0.974656 | 0.072* | |
H96B | −0.012194 | 0.139591 | 0.948228 | 0.072* | |
H96C | 0.026228 | 0.205200 | 0.995453 | 0.072* | |
C97 | 0.14427 (18) | 0.59374 (15) | 0.84302 (10) | 0.0232 (6) | |
C98 | 0.15665 (18) | 0.64286 (16) | 0.89107 (11) | 0.0258 (6) | |
C99 | 0.1286 (2) | 0.71970 (18) | 0.89517 (12) | 0.0336 (7) | |
H99 | 0.136000 | 0.754827 | 0.926849 | 0.040* | |
C100 | 0.0907 (2) | 0.74550 (18) | 0.85458 (13) | 0.0378 (7) | |
H100 | 0.074580 | 0.798659 | 0.858067 | 0.045* | |
C101 | 0.0756 (2) | 0.69480 (18) | 0.80862 (12) | 0.0360 (7) | |
H101 | 0.047946 | 0.713337 | 0.780984 | 0.043* | |
C102 | 0.10029 (19) | 0.61679 (17) | 0.80193 (11) | 0.0290 (6) | |
C103 | 0.19567 (19) | 0.61400 (18) | 0.93657 (11) | 0.0292 (6) | |
H103 | 0.220859 | 0.561367 | 0.924655 | 0.035* | |
C104 | 0.1234 (3) | 0.6046 (3) | 0.97041 (15) | 0.0595 (11) | |
H10A | 0.077858 | 0.566666 | 0.951809 | 0.089* | |
H10B | 0.096073 | 0.655193 | 0.981561 | 0.089* | |
H10C | 0.149752 | 0.585959 | 0.999591 | 0.089* | |
C105 | 0.2713 (3) | 0.6684 (2) | 0.96613 (13) | 0.0463 (9) | |
H10D | 0.314829 | 0.677348 | 0.943378 | 0.069* | |
H10E | 0.300467 | 0.644026 | 0.992197 | 0.069* | |
H10F | 0.246892 | 0.718420 | 0.981678 | 0.069* | |
C106 | 0.0759 (2) | 0.56024 (19) | 0.75192 (11) | 0.0338 (7) | |
H106 | 0.101749 | 0.508479 | 0.754156 | 0.041* | |
C107 | −0.0257 (2) | 0.5493 (2) | 0.74382 (15) | 0.0537 (10) | |
H10G | −0.046772 | 0.526939 | 0.770701 | 0.081* | |
H10H | −0.042385 | 0.513865 | 0.711485 | 0.081* | |
H10I | −0.052896 | 0.600077 | 0.744085 | 0.081* | |
C108 | 0.1128 (3) | 0.5867 (2) | 0.70828 (13) | 0.0505 (9) | |
H10J | 0.177491 | 0.594615 | 0.715005 | 0.076* | |
H10K | 0.085759 | 0.636006 | 0.704094 | 0.076* | |
H10L | 0.099033 | 0.546716 | 0.677602 | 0.076* | |
C109 | 0.41553 (18) | 0.58645 (16) | 0.84898 (10) | 0.0234 (6) | |
C110 | 0.4211 (2) | 0.65034 (17) | 0.82591 (11) | 0.0296 (6) | |
C111 | 0.5051 (2) | 0.6718 (2) | 0.81549 (13) | 0.0400 (8) | |
H111 | 0.511209 | 0.714178 | 0.799272 | 0.048* | |
C112 | 0.5797 (2) | 0.6327 (2) | 0.82824 (13) | 0.0414 (8) | |
H112 | 0.636170 | 0.646668 | 0.819461 | 0.050* | |
C113 | 0.5725 (2) | 0.57297 (19) | 0.85384 (12) | 0.0353 (7) | |
H113 | 0.624788 | 0.548201 | 0.863865 | 0.042* | |
C114 | 0.49022 (19) | 0.54831 (17) | 0.86526 (10) | 0.0270 (6) | |
C115 | 0.3404 (2) | 0.69844 (18) | 0.81585 (12) | 0.0340 (7) | |
H115 | 0.286506 | 0.670540 | 0.822903 | 0.041* | |
C116 | 0.3487 (3) | 0.7784 (2) | 0.85196 (15) | 0.0499 (9) | |
H11D | 0.357421 | 0.771080 | 0.886492 | 0.075* | |
H11E | 0.294251 | 0.807406 | 0.847601 | 0.075* | |
H11F | 0.399718 | 0.807921 | 0.844907 | 0.075* | |
C117 | 0.3268 (2) | 0.7079 (2) | 0.76203 (13) | 0.0446 (8) | |
H11G | 0.326619 | 0.656428 | 0.739439 | 0.067* | |
H11H | 0.375196 | 0.740797 | 0.755355 | 0.067* | |
H11I | 0.269769 | 0.732678 | 0.756511 | 0.067* | |
C118 | 0.4811 (2) | 0.48406 (18) | 0.89450 (11) | 0.0310 (7) | |
H118 | 0.442556 | 0.441297 | 0.872611 | 0.037* | |
C119 | 0.5696 (2) | 0.44803 (19) | 0.90814 (12) | 0.0390 (8) | |
H11J | 0.598044 | 0.427090 | 0.877564 | 0.058* | |
H11K | 0.558748 | 0.405679 | 0.925407 | 0.058* | |
H11L | 0.608803 | 0.488261 | 0.930179 | 0.058* | |
C120 | 0.4353 (2) | 0.5120 (2) | 0.94227 (12) | 0.0443 (9) | |
H12D | 0.376823 | 0.532165 | 0.933786 | 0.066* | |
H12E | 0.471841 | 0.553594 | 0.964885 | 0.066* | |
H12F | 0.427992 | 0.468127 | 0.958784 | 0.066* | |
C121 | 0.9325 (3) | 0.4539 (3) | 0.8841 (3) | 0.1002 (17) | |
H21D | 0.909922 | 0.400096 | 0.871190 | 0.150* | |
H21E | 0.946188 | 0.462744 | 0.920440 | 0.150* | |
H21F | 0.986547 | 0.462348 | 0.868445 | 0.150* | |
C122 | 0.8624 (3) | 0.5105 (2) | 0.8719 (2) | 0.0834 (13) | |
H22D | 0.808706 | 0.502294 | 0.888562 | 0.100* | |
H22E | 0.845483 | 0.498078 | 0.835306 | 0.100* | |
C123 | 0.8915 (3) | 0.5969 (2) | 0.88770 (17) | 0.0653 (11) | |
H23D | 0.900196 | 0.611699 | 0.924702 | 0.078* | |
H23E | 0.949413 | 0.604252 | 0.874747 | 0.078* | |
C124 | 0.8250 (3) | 0.6504 (2) | 0.86888 (18) | 0.0692 (12) | |
H24D | 0.765517 | 0.638605 | 0.878386 | 0.083* | |
H24E | 0.821761 | 0.639911 | 0.831873 | 0.083* | |
C125 | 0.8484 (3) | 0.7361 (2) | 0.88948 (16) | 0.0604 (11) | |
H25D | 0.912196 | 0.745084 | 0.886175 | 0.072* | |
H25E | 0.840061 | 0.748415 | 0.925637 | 0.072* | |
C126 | 0.7936 (3) | 0.7935 (3) | 0.86391 (17) | 0.0765 (14) | |
H26D | 0.729242 | 0.781457 | 0.863386 | 0.092* | |
H26E | 0.805721 | 0.847759 | 0.883048 | 0.092* | |
C127 | 0.8181 (5) | 0.7864 (4) | 0.81106 (19) | 0.111 (2) | |
H27D | 0.778660 | 0.818430 | 0.793738 | 0.166* | |
H27E | 0.811664 | 0.731552 | 0.793261 | 0.166* | |
H27F | 0.879914 | 0.804492 | 0.811876 | 0.166* | |
C128 | 0.1064 (4) | 0.2247 (4) | 0.3088 (2) | 0.112 (2) | |
H28D | 0.129510 | 0.219673 | 0.276033 | 0.168* | |
H28E | 0.046324 | 0.245444 | 0.307384 | 0.168* | |
H28F | 0.104406 | 0.173202 | 0.317483 | 0.168* | |
C129 | 0.1666 (4) | 0.2798 (3) | 0.3479 (2) | 0.101 (2) | |
H29D | 0.175381 | 0.328347 | 0.335655 | 0.122* | |
H29E | 0.225401 | 0.255491 | 0.350627 | 0.122* | |
C130 | 0.1363 (3) | 0.3026 (4) | 0.4003 (2) | 0.113 (2) | |
H30D | 0.140386 | 0.255997 | 0.415508 | 0.135* | |
H30E | 0.179055 | 0.342625 | 0.420565 | 0.135* | |
C131 | 0.0442 (3) | 0.3338 (4) | 0.4051 (2) | 0.0989 (16) | |
H31D | 0.000618 | 0.292910 | 0.386747 | 0.119* | |
H31E | 0.038562 | 0.379145 | 0.388804 | 0.119* | |
C132 | 0.0202 (3) | 0.3592 (4) | 0.4588 (2) | 0.0966 (15) | |
H32D | 0.027091 | 0.314261 | 0.475470 | 0.116* | |
H32E | 0.062781 | 0.401089 | 0.477054 | 0.116* | |
C133 | −0.0731 (4) | 0.3886 (4) | 0.4630 (2) | 0.1145 (17) | |
H33D | −0.116013 | 0.346177 | 0.446016 | 0.137* | |
H33E | −0.080899 | 0.432488 | 0.445460 | 0.137* | |
C134 | −0.0941 (4) | 0.4163 (4) | 0.5172 (2) | 0.1076 (17) | |
H34D | −0.156177 | 0.432108 | 0.517829 | 0.161* | |
H34E | −0.054765 | 0.461000 | 0.533493 | 0.161* | |
H34F | −0.084654 | 0.373644 | 0.535055 | 0.161* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Nd1 | 0.01676 (7) | 0.01567 (7) | 0.01325 (7) | 0.00127 (5) | 0.00138 (5) | 0.00378 (5) |
Nd2 | 0.02075 (7) | 0.01693 (7) | 0.01253 (7) | 0.00124 (5) | 0.00283 (5) | 0.00321 (5) |
P1 | 0.0199 (3) | 0.0185 (3) | 0.0158 (3) | −0.0006 (3) | 0.0025 (2) | 0.0050 (2) |
P2 | 0.0174 (3) | 0.0168 (3) | 0.0149 (3) | 0.0033 (2) | 0.0006 (2) | 0.0019 (2) |
P3 | 0.0165 (3) | 0.0181 (3) | 0.0152 (3) | −0.0002 (2) | −0.0004 (2) | −0.0006 (2) |
P4 | 0.0227 (3) | 0.0190 (3) | 0.0145 (3) | 0.0014 (3) | 0.0040 (3) | 0.0039 (2) |
P5 | 0.0210 (3) | 0.0162 (3) | 0.0192 (3) | 0.0026 (3) | 0.0006 (3) | 0.0006 (3) |
O1 | 0.0294 (10) | 0.0170 (9) | 0.0157 (9) | 0.0035 (8) | 0.0058 (8) | 0.0010 (7) |
O2 | 0.0216 (10) | 0.0242 (10) | 0.0249 (10) | 0.0034 (8) | −0.0030 (8) | −0.0030 (8) |
O3 | 0.0243 (10) | 0.0215 (10) | 0.0319 (11) | −0.0014 (8) | 0.0067 (8) | −0.0002 (8) |
O4 | 0.0626 (15) | 0.0231 (10) | 0.0256 (11) | 0.0070 (10) | 0.0195 (10) | 0.0083 (8) |
O5 | 0.0336 (12) | 0.0354 (12) | 0.0340 (12) | 0.0034 (9) | −0.0063 (9) | −0.0043 (9) |
O6 | 0.0210 (9) | 0.0239 (9) | 0.0176 (9) | −0.0013 (7) | 0.0006 (7) | 0.0065 (7) |
O7 | 0.0211 (9) | 0.0259 (10) | 0.0161 (9) | 0.0002 (7) | 0.0010 (7) | 0.0069 (7) |
O8 | 0.0271 (10) | 0.0188 (9) | 0.0176 (9) | −0.0023 (7) | 0.0047 (7) | 0.0034 (7) |
O9 | 0.0304 (10) | 0.0201 (9) | 0.0218 (10) | −0.0024 (8) | 0.0098 (8) | 0.0032 (7) |
O10 | 0.0203 (9) | 0.0189 (9) | 0.0224 (9) | 0.0031 (7) | −0.0004 (7) | 0.0046 (7) |
O11 | 0.0257 (10) | 0.0213 (9) | 0.0198 (9) | 0.0023 (8) | 0.0047 (8) | 0.0045 (7) |
O12 | 0.0212 (9) | 0.0171 (9) | 0.0158 (9) | 0.0030 (7) | 0.0003 (7) | 0.0030 (7) |
O13 | 0.0181 (9) | 0.0232 (9) | 0.0164 (9) | 0.0039 (7) | −0.0038 (7) | −0.0003 (7) |
O14 | 0.0210 (9) | 0.0213 (9) | 0.0188 (9) | −0.0003 (7) | 0.0000 (7) | 0.0030 (7) |
O15 | 0.0250 (10) | 0.0229 (9) | 0.0175 (9) | −0.0006 (8) | 0.0018 (7) | 0.0008 (7) |
O16 | 0.0170 (9) | 0.0230 (9) | 0.0255 (10) | 0.0005 (7) | −0.0018 (7) | −0.0012 (8) |
O17 | 0.0222 (9) | 0.0204 (9) | 0.0147 (9) | −0.0005 (7) | −0.0003 (7) | −0.0010 (7) |
O18 | 0.0239 (10) | 0.0248 (10) | 0.0177 (9) | 0.0019 (8) | 0.0034 (7) | 0.0068 (7) |
O19 | 0.0256 (10) | 0.0256 (10) | 0.0184 (9) | 0.0032 (8) | 0.0029 (7) | 0.0073 (8) |
O20 | 0.0281 (10) | 0.0202 (9) | 0.0165 (9) | −0.0003 (8) | 0.0058 (7) | 0.0044 (7) |
O21 | 0.0317 (10) | 0.0205 (9) | 0.0152 (9) | −0.0015 (8) | 0.0056 (8) | 0.0016 (7) |
O22 | 0.0275 (10) | 0.0233 (10) | 0.0190 (9) | 0.0052 (8) | 0.0010 (8) | 0.0019 (7) |
O23 | 0.0303 (11) | 0.0182 (9) | 0.0282 (10) | 0.0035 (8) | 0.0005 (8) | 0.0031 (8) |
O24 | 0.0224 (10) | 0.0180 (9) | 0.0248 (10) | 0.0017 (7) | 0.0025 (8) | 0.0015 (7) |
O25 | 0.0198 (9) | 0.0194 (9) | 0.0194 (9) | −0.0005 (7) | 0.0003 (7) | 0.0001 (7) |
C1 | 0.0361 (16) | 0.0188 (13) | 0.0206 (13) | 0.0022 (11) | 0.0091 (12) | 0.0058 (11) |
C2 | 0.0394 (17) | 0.0248 (14) | 0.0250 (14) | 0.0019 (12) | 0.0078 (12) | 0.0088 (12) |
C3 | 0.051 (2) | 0.0309 (17) | 0.0413 (19) | 0.0127 (15) | 0.0151 (16) | 0.0063 (14) |
C4 | 0.078 (3) | 0.0293 (18) | 0.0363 (19) | 0.0058 (18) | 0.0113 (18) | −0.0045 (14) |
C5 | 0.061 (2) | 0.0306 (17) | 0.0296 (17) | −0.0071 (16) | −0.0015 (16) | −0.0016 (13) |
C6 | 0.0439 (18) | 0.0245 (14) | 0.0219 (14) | −0.0052 (13) | 0.0040 (13) | 0.0061 (11) |
C7 | 0.0361 (17) | 0.0280 (15) | 0.0354 (17) | 0.0069 (13) | 0.0009 (13) | 0.0133 (13) |
C8 | 0.0366 (19) | 0.058 (2) | 0.064 (3) | 0.0048 (17) | 0.0073 (17) | 0.030 (2) |
C9 | 0.056 (2) | 0.0364 (18) | 0.0381 (19) | 0.0056 (16) | −0.0049 (16) | 0.0170 (15) |
C10 | 0.0331 (16) | 0.0313 (16) | 0.0329 (16) | −0.0115 (13) | −0.0021 (13) | 0.0098 (13) |
C11 | 0.044 (2) | 0.056 (2) | 0.047 (2) | −0.0067 (17) | 0.0102 (17) | 0.0163 (18) |
C12 | 0.049 (2) | 0.044 (2) | 0.046 (2) | −0.0205 (17) | −0.0113 (17) | 0.0106 (16) |
C13 | 0.0322 (15) | 0.0152 (12) | 0.0215 (13) | −0.0006 (11) | 0.0104 (11) | 0.0024 (10) |
C14 | 0.0355 (16) | 0.0203 (13) | 0.0241 (14) | −0.0014 (12) | 0.0080 (12) | 0.0045 (11) |
C15 | 0.0476 (19) | 0.0311 (16) | 0.0238 (15) | −0.0005 (14) | 0.0110 (13) | 0.0042 (12) |
C16 | 0.050 (2) | 0.0340 (17) | 0.0336 (17) | 0.0044 (15) | 0.0217 (15) | 0.0056 (14) |
C17 | 0.0311 (16) | 0.0305 (16) | 0.0364 (17) | 0.0035 (13) | 0.0151 (13) | 0.0048 (13) |
C18 | 0.0305 (15) | 0.0215 (13) | 0.0280 (15) | −0.0025 (11) | 0.0089 (12) | 0.0035 (11) |
C19 | 0.0375 (17) | 0.0325 (16) | 0.0229 (14) | −0.0018 (13) | 0.0042 (12) | 0.0067 (12) |
C20 | 0.048 (2) | 0.048 (2) | 0.062 (3) | −0.0051 (18) | −0.0152 (19) | 0.0025 (19) |
C21 | 0.046 (2) | 0.042 (2) | 0.063 (2) | 0.0107 (17) | 0.0135 (18) | 0.0179 (18) |
C22 | 0.0275 (15) | 0.0329 (16) | 0.0324 (16) | 0.0005 (12) | 0.0042 (12) | 0.0037 (13) |
C23 | 0.0442 (19) | 0.0383 (18) | 0.0372 (18) | 0.0027 (15) | 0.0032 (15) | 0.0129 (15) |
C24 | 0.0334 (18) | 0.065 (2) | 0.047 (2) | −0.0022 (17) | 0.0015 (16) | 0.0122 (18) |
C25 | 0.0237 (13) | 0.0183 (12) | 0.0167 (12) | 0.0050 (10) | −0.0007 (10) | 0.0013 (10) |
C26 | 0.0278 (14) | 0.0210 (13) | 0.0216 (13) | 0.0022 (11) | 0.0029 (11) | 0.0019 (11) |
C27 | 0.0405 (18) | 0.0252 (15) | 0.0379 (17) | 0.0022 (13) | 0.0080 (14) | 0.0119 (13) |
C28 | 0.0415 (19) | 0.0247 (15) | 0.050 (2) | 0.0111 (13) | 0.0060 (15) | 0.0165 (14) |
C29 | 0.0297 (16) | 0.0293 (15) | 0.0371 (17) | 0.0129 (12) | 0.0029 (13) | 0.0069 (13) |
C30 | 0.0232 (14) | 0.0208 (13) | 0.0224 (13) | 0.0054 (11) | 0.0016 (11) | 0.0024 (10) |
C31 | 0.0251 (14) | 0.0216 (13) | 0.0263 (14) | −0.0005 (11) | 0.0062 (11) | 0.0044 (11) |
C32 | 0.0430 (19) | 0.0359 (17) | 0.0325 (17) | −0.0022 (14) | 0.0154 (14) | 0.0057 (13) |
C33 | 0.0337 (17) | 0.0278 (15) | 0.0352 (17) | −0.0044 (13) | 0.0046 (13) | 0.0031 (13) |
C34 | 0.0215 (14) | 0.0243 (14) | 0.0280 (15) | 0.0040 (11) | 0.0051 (11) | 0.0030 (11) |
C35 | 0.0255 (15) | 0.0395 (17) | 0.0327 (16) | 0.0004 (13) | 0.0029 (12) | 0.0000 (13) |
C36 | 0.0328 (17) | 0.0359 (17) | 0.0310 (16) | 0.0025 (13) | 0.0068 (13) | 0.0036 (13) |
C37 | 0.0212 (13) | 0.0294 (14) | 0.0154 (12) | 0.0067 (11) | −0.0030 (10) | −0.0018 (11) |
C38 | 0.0281 (15) | 0.0364 (16) | 0.0211 (14) | 0.0094 (12) | −0.0031 (11) | 0.0068 (12) |
C39 | 0.0435 (19) | 0.0448 (19) | 0.0202 (15) | 0.0081 (15) | −0.0123 (13) | 0.0060 (13) |
C40 | 0.0416 (19) | 0.046 (2) | 0.0257 (16) | 0.0069 (15) | −0.0131 (14) | −0.0035 (14) |
C41 | 0.0344 (17) | 0.0333 (16) | 0.0305 (16) | 0.0003 (13) | −0.0090 (13) | −0.0012 (13) |
C42 | 0.0206 (13) | 0.0318 (15) | 0.0229 (14) | 0.0030 (11) | −0.0033 (11) | 0.0005 (12) |
C43 | 0.0456 (19) | 0.0360 (17) | 0.0271 (16) | 0.0100 (14) | −0.0067 (14) | 0.0095 (13) |
C44 | 0.062 (2) | 0.046 (2) | 0.045 (2) | 0.0273 (18) | 0.0073 (18) | 0.0182 (17) |
C45 | 0.048 (2) | 0.046 (2) | 0.046 (2) | 0.0057 (17) | −0.0035 (17) | 0.0198 (17) |
C46 | 0.0251 (14) | 0.0294 (15) | 0.0221 (14) | −0.0041 (12) | −0.0040 (11) | 0.0016 (11) |
C47 | 0.0325 (18) | 0.055 (2) | 0.0388 (19) | −0.0004 (16) | 0.0058 (14) | 0.0116 (16) |
C48 | 0.0400 (18) | 0.0349 (17) | 0.0305 (16) | 0.0064 (14) | −0.0016 (14) | 0.0063 (13) |
C49 | 0.0162 (13) | 0.0244 (14) | 0.0310 (15) | 0.0012 (11) | −0.0059 (11) | −0.0028 (11) |
C50 | 0.0167 (13) | 0.0331 (16) | 0.0386 (17) | 0.0012 (12) | −0.0036 (12) | −0.0048 (13) |
C51 | 0.0297 (17) | 0.0362 (18) | 0.044 (2) | 0.0110 (14) | −0.0058 (14) | −0.0077 (15) |
C52 | 0.0379 (19) | 0.0283 (17) | 0.057 (2) | 0.0118 (14) | −0.0117 (16) | −0.0015 (15) |
C53 | 0.0376 (18) | 0.0328 (17) | 0.0391 (18) | 0.0020 (14) | −0.0134 (14) | 0.0048 (14) |
C54 | 0.0234 (14) | 0.0285 (15) | 0.0311 (16) | 0.0020 (12) | −0.0093 (12) | 0.0008 (12) |
C55 | 0.0268 (15) | 0.0344 (16) | 0.0345 (17) | 0.0060 (13) | 0.0073 (13) | −0.0020 (13) |
C56 | 0.0410 (19) | 0.050 (2) | 0.0394 (19) | −0.0028 (16) | −0.0022 (15) | 0.0081 (16) |
C57 | 0.0323 (19) | 0.064 (3) | 0.060 (3) | −0.0086 (17) | 0.0077 (17) | 0.004 (2) |
C58 | 0.0326 (16) | 0.0327 (16) | 0.0248 (15) | 0.0042 (13) | −0.0108 (12) | 0.0001 (12) |
C59 | 0.045 (2) | 0.045 (2) | 0.0307 (17) | −0.0080 (16) | −0.0113 (15) | −0.0001 (15) |
C60 | 0.0379 (19) | 0.049 (2) | 0.0362 (18) | −0.0021 (16) | −0.0059 (15) | 0.0047 (15) |
C61 | 0.0226 (13) | 0.0194 (13) | 0.0174 (13) | −0.0002 (10) | 0.0004 (10) | −0.0014 (10) |
C62 | 0.0242 (14) | 0.0253 (14) | 0.0218 (14) | −0.0037 (11) | 0.0019 (11) | −0.0009 (11) |
C63 | 0.0282 (16) | 0.0353 (16) | 0.0272 (15) | −0.0093 (13) | −0.0035 (12) | −0.0045 (13) |
C64 | 0.0334 (17) | 0.0476 (19) | 0.0182 (14) | −0.0027 (14) | −0.0010 (12) | −0.0055 (13) |
C65 | 0.0327 (16) | 0.0367 (16) | 0.0194 (14) | −0.0010 (13) | 0.0073 (12) | −0.0005 (12) |
C66 | 0.0228 (13) | 0.0207 (13) | 0.0220 (13) | −0.0003 (10) | 0.0023 (11) | 0.0013 (10) |
C67 | 0.0300 (16) | 0.0397 (17) | 0.0253 (15) | −0.0119 (13) | 0.0056 (12) | −0.0015 (13) |
C68 | 0.053 (2) | 0.055 (2) | 0.039 (2) | −0.0274 (18) | 0.0021 (17) | 0.0072 (17) |
C69 | 0.0261 (17) | 0.064 (2) | 0.044 (2) | −0.0079 (16) | 0.0076 (15) | −0.0029 (17) |
C70 | 0.0229 (14) | 0.0282 (14) | 0.0245 (14) | −0.0001 (11) | 0.0060 (11) | 0.0002 (11) |
C71 | 0.0352 (18) | 0.0324 (17) | 0.057 (2) | −0.0067 (14) | 0.0109 (16) | 0.0103 (15) |
C72 | 0.0279 (16) | 0.0370 (17) | 0.0429 (19) | 0.0074 (13) | 0.0070 (14) | 0.0036 (14) |
C73 | 0.0279 (14) | 0.0178 (12) | 0.0242 (14) | 0.0015 (11) | 0.0093 (11) | 0.0060 (10) |
C74 | 0.0440 (18) | 0.0184 (13) | 0.0230 (14) | 0.0005 (12) | 0.0082 (12) | 0.0052 (11) |
C75 | 0.061 (2) | 0.0265 (16) | 0.0306 (16) | −0.0040 (15) | 0.0224 (16) | 0.0059 (13) |
C76 | 0.043 (2) | 0.0307 (17) | 0.056 (2) | −0.0084 (15) | 0.0232 (17) | −0.0002 (15) |
C77 | 0.0323 (17) | 0.0281 (16) | 0.053 (2) | −0.0039 (13) | 0.0045 (15) | 0.0033 (14) |
C78 | 0.0346 (16) | 0.0188 (14) | 0.0352 (16) | −0.0015 (12) | 0.0016 (13) | 0.0051 (12) |
C79 | 0.052 (2) | 0.0287 (16) | 0.0218 (14) | 0.0065 (14) | 0.0037 (13) | 0.0093 (12) |
C80 | 0.092 (3) | 0.040 (2) | 0.037 (2) | 0.021 (2) | −0.005 (2) | 0.0053 (16) |
C81 | 0.080 (3) | 0.046 (2) | 0.0261 (17) | 0.017 (2) | 0.0000 (17) | 0.0022 (15) |
C82 | 0.0442 (19) | 0.0366 (17) | 0.0332 (17) | −0.0124 (15) | −0.0114 (14) | 0.0135 (14) |
C83 | 0.099 (4) | 0.103 (4) | 0.067 (3) | 0.042 (3) | −0.014 (3) | 0.036 (3) |
C84 | 0.080 (3) | 0.065 (3) | 0.0287 (18) | 0.004 (2) | 0.0103 (18) | 0.0155 (18) |
C85 | 0.0361 (16) | 0.0233 (14) | 0.0182 (13) | −0.0002 (12) | 0.0108 (12) | 0.0013 (11) |
C86 | 0.0424 (18) | 0.0358 (17) | 0.0215 (15) | −0.0080 (14) | 0.0076 (13) | −0.0037 (12) |
C87 | 0.063 (3) | 0.0378 (19) | 0.041 (2) | −0.0143 (18) | 0.0154 (18) | −0.0092 (15) |
C88 | 0.082 (3) | 0.0282 (18) | 0.052 (2) | −0.0049 (19) | 0.026 (2) | −0.0078 (16) |
C89 | 0.068 (3) | 0.0348 (18) | 0.044 (2) | 0.0187 (18) | 0.0251 (19) | 0.0069 (16) |
C90 | 0.0438 (18) | 0.0316 (16) | 0.0238 (15) | 0.0082 (14) | 0.0165 (13) | 0.0073 (12) |
C91 | 0.0392 (19) | 0.055 (2) | 0.0329 (18) | −0.0049 (16) | −0.0066 (15) | −0.0085 (16) |
C92 | 0.040 (2) | 0.166 (6) | 0.087 (4) | −0.003 (3) | 0.007 (2) | 0.067 (4) |
C93 | 0.079 (3) | 0.104 (4) | 0.057 (3) | 0.011 (3) | 0.011 (2) | 0.036 (3) |
C94 | 0.0391 (18) | 0.0466 (19) | 0.0275 (16) | 0.0145 (15) | 0.0125 (14) | 0.0046 (14) |
C95 | 0.054 (2) | 0.086 (3) | 0.045 (2) | 0.032 (2) | 0.0154 (19) | 0.025 (2) |
C96 | 0.040 (2) | 0.053 (2) | 0.054 (2) | 0.0005 (17) | 0.0104 (17) | 0.0171 (18) |
C97 | 0.0204 (13) | 0.0216 (13) | 0.0266 (14) | 0.0030 (10) | 0.0038 (11) | 0.0022 (11) |
C98 | 0.0231 (14) | 0.0238 (14) | 0.0282 (15) | 0.0032 (11) | 0.0043 (11) | −0.0002 (11) |
C99 | 0.0313 (16) | 0.0280 (15) | 0.0372 (17) | 0.0052 (13) | 0.0052 (13) | −0.0039 (13) |
C100 | 0.0414 (19) | 0.0233 (15) | 0.048 (2) | 0.0129 (13) | 0.0059 (15) | 0.0040 (14) |
C101 | 0.0364 (17) | 0.0341 (17) | 0.0368 (18) | 0.0113 (14) | −0.0005 (14) | 0.0075 (14) |
C102 | 0.0250 (15) | 0.0320 (16) | 0.0284 (15) | 0.0052 (12) | 0.0016 (12) | 0.0026 (12) |
C103 | 0.0291 (15) | 0.0318 (15) | 0.0250 (15) | 0.0030 (12) | 0.0051 (12) | 0.0013 (12) |
C104 | 0.052 (2) | 0.089 (3) | 0.047 (2) | 0.013 (2) | 0.0198 (19) | 0.028 (2) |
C105 | 0.056 (2) | 0.045 (2) | 0.0321 (18) | 0.0012 (17) | −0.0086 (16) | −0.0006 (15) |
C106 | 0.0292 (16) | 0.0375 (17) | 0.0298 (16) | 0.0095 (13) | −0.0044 (13) | −0.0013 (13) |
C107 | 0.037 (2) | 0.059 (2) | 0.053 (2) | 0.0096 (18) | −0.0054 (17) | −0.0095 (19) |
C108 | 0.057 (2) | 0.061 (2) | 0.0296 (18) | 0.0042 (19) | 0.0009 (16) | 0.0033 (17) |
C109 | 0.0211 (13) | 0.0250 (14) | 0.0202 (13) | −0.0013 (11) | 0.0019 (10) | −0.0037 (11) |
C110 | 0.0296 (15) | 0.0265 (15) | 0.0321 (16) | −0.0020 (12) | 0.0037 (12) | 0.0045 (12) |
C111 | 0.0337 (18) | 0.0418 (19) | 0.047 (2) | −0.0050 (14) | 0.0070 (15) | 0.0136 (15) |
C112 | 0.0292 (17) | 0.049 (2) | 0.046 (2) | −0.0069 (15) | 0.0075 (15) | 0.0076 (16) |
C113 | 0.0239 (15) | 0.0397 (18) | 0.0367 (17) | 0.0044 (13) | −0.0005 (13) | −0.0028 (14) |
C114 | 0.0248 (14) | 0.0282 (15) | 0.0226 (14) | 0.0017 (11) | −0.0010 (11) | −0.0052 (11) |
C115 | 0.0334 (17) | 0.0323 (16) | 0.0416 (18) | 0.0008 (13) | 0.0085 (14) | 0.0175 (14) |
C116 | 0.060 (2) | 0.039 (2) | 0.052 (2) | 0.0189 (18) | 0.0105 (19) | 0.0087 (17) |
C117 | 0.046 (2) | 0.044 (2) | 0.047 (2) | 0.0023 (16) | 0.0017 (16) | 0.0173 (16) |
C118 | 0.0288 (15) | 0.0314 (16) | 0.0300 (16) | 0.0028 (12) | −0.0091 (12) | 0.0050 (12) |
C119 | 0.0367 (18) | 0.0380 (18) | 0.0369 (18) | 0.0119 (14) | −0.0080 (14) | 0.0004 (14) |
C120 | 0.0404 (19) | 0.063 (2) | 0.0338 (18) | 0.0163 (17) | 0.0022 (15) | 0.0201 (17) |
C121 | 0.080 (3) | 0.071 (3) | 0.144 (4) | −0.020 (3) | −0.031 (3) | 0.027 (3) |
C122 | 0.064 (2) | 0.078 (3) | 0.105 (3) | −0.021 (2) | −0.009 (2) | 0.022 (2) |
C123 | 0.048 (2) | 0.086 (3) | 0.060 (2) | −0.002 (2) | 0.0024 (19) | 0.015 (2) |
C124 | 0.058 (3) | 0.078 (3) | 0.067 (3) | 0.001 (2) | −0.005 (2) | 0.009 (2) |
C125 | 0.056 (3) | 0.067 (3) | 0.053 (2) | −0.001 (2) | 0.004 (2) | 0.001 (2) |
C126 | 0.069 (3) | 0.073 (3) | 0.074 (3) | −0.001 (3) | 0.007 (3) | −0.017 (3) |
C127 | 0.140 (6) | 0.081 (4) | 0.103 (5) | 0.016 (4) | −0.031 (4) | 0.018 (3) |
C128 | 0.075 (4) | 0.126 (6) | 0.138 (6) | 0.011 (4) | 0.020 (4) | 0.030 (5) |
C129 | 0.087 (4) | 0.081 (4) | 0.137 (6) | −0.006 (3) | 0.023 (4) | 0.020 (4) |
C130 | 0.066 (4) | 0.157 (7) | 0.126 (6) | 0.001 (4) | 0.001 (4) | 0.057 (5) |
C131 | 0.079 (3) | 0.104 (4) | 0.115 (4) | −0.004 (3) | −0.005 (3) | 0.033 (3) |
C132 | 0.077 (3) | 0.113 (3) | 0.110 (3) | 0.000 (3) | −0.004 (3) | 0.050 (3) |
C133 | 0.082 (3) | 0.140 (4) | 0.124 (4) | 0.006 (3) | −0.001 (3) | 0.039 (3) |
C134 | 0.080 (3) | 0.139 (4) | 0.118 (4) | 0.006 (3) | 0.016 (3) | 0.057 (4) |
Nd1—O1 | 2.324 (2) | C59—H59B | 0.9800 |
Nd1—O10 | 2.3632 (19) | C59—H59C | 0.9800 |
Nd1—O14 | 2.3641 (19) | C60—H60A | 0.9800 |
Nd1—O7 | 2.456 (2) | C60—H60B | 0.9800 |
Nd1—O6 | 2.477 (2) | C60—H60C | 0.9800 |
Nd1—O2 | 2.491 (2) | C61—C62 | 1.395 (4) |
Nd1—O3 | 2.517 (2) | C61—C66 | 1.397 (4) |
Nd1—Nd2 | 4.2303 (14) | C62—C63 | 1.396 (4) |
Nd2—O1 | 2.315 (2) | C62—C67 | 1.518 (4) |
Nd2—O15 | 2.3566 (19) | C63—C64 | 1.388 (4) |
Nd2—O11 | 2.3649 (19) | C63—H63 | 0.9500 |
Nd2—O4 | 2.473 (2) | C64—C65 | 1.376 (4) |
Nd2—O18 | 2.496 (2) | C64—H64 | 0.9500 |
Nd2—O19 | 2.5111 (19) | C65—C66 | 1.393 (4) |
Nd2—O5 | 2.542 (2) | C65—H65 | 0.9500 |
P1—O7 | 1.501 (2) | C66—C70 | 1.518 (4) |
P1—O6 | 1.5014 (19) | C67—C69 | 1.525 (5) |
P1—O9 | 1.5627 (19) | C67—C68 | 1.536 (5) |
P1—O8 | 1.5918 (19) | C67—H67 | 1.0000 |
P2—O10 | 1.4866 (19) | C68—H68A | 0.9800 |
P2—O11 | 1.4946 (19) | C68—H68B | 0.9800 |
P2—O12 | 1.5840 (18) | C68—H68C | 0.9800 |
P2—O13 | 1.5986 (19) | C69—H69A | 0.9800 |
P3—O15 | 1.493 (2) | C69—H69B | 0.9800 |
P3—O14 | 1.4949 (19) | C69—H69C | 0.9800 |
P3—O17 | 1.5839 (19) | C70—C71 | 1.529 (4) |
P3—O16 | 1.596 (2) | C70—C72 | 1.534 (4) |
P4—O19 | 1.497 (2) | C70—H70 | 1.0000 |
P4—O18 | 1.4997 (19) | C71—H71A | 0.9800 |
P4—O20 | 1.588 (2) | C71—H71B | 0.9800 |
P4—O21 | 1.5957 (19) | C71—H71C | 0.9800 |
P5—O23 | 1.482 (2) | C72—H72A | 0.9800 |
P5—O22 | 1.492 (2) | C72—H72B | 0.9800 |
P5—O24 | 1.599 (2) | C72—H72C | 0.9800 |
P5—O25 | 1.6044 (19) | C73—C78 | 1.391 (4) |
O1—H1 | 0.810 (17) | C73—C74 | 1.397 (4) |
O2—H2A | 0.8501 | C74—C75 | 1.398 (4) |
O2—H2B | 0.8497 | C74—C79 | 1.512 (4) |
O3—H3A | 0.8497 | C75—C76 | 1.372 (5) |
O3—H3B | 0.8503 | C75—H75 | 0.9500 |
O4—H4A | 0.8500 | C76—C77 | 1.385 (5) |
O4—H4B | 0.8500 | C76—H76 | 0.9500 |
O5—H5A | 0.8500 | C77—C78 | 1.398 (4) |
O5—H5B | 0.8499 | C77—H77 | 0.9500 |
O8—C1 | 1.418 (3) | C78—C82 | 1.520 (4) |
O9—C13 | 1.409 (3) | C79—C81 | 1.525 (4) |
O12—C25 | 1.419 (3) | C79—C80 | 1.541 (4) |
O13—C37 | 1.406 (3) | C79—H79 | 1.0000 |
O16—C49 | 1.406 (3) | C80—H80A | 0.9800 |
O17—C61 | 1.417 (3) | C80—H80B | 0.9800 |
O20—C73 | 1.424 (3) | C80—H80C | 0.9800 |
O21—C85 | 1.406 (3) | C81—H81A | 0.9800 |
O24—C97 | 1.409 (3) | C81—H81B | 0.9800 |
O25—C109 | 1.398 (3) | C81—H81C | 0.9800 |
C1—C2 | 1.399 (4) | C82—C84 | 1.508 (5) |
C1—C6 | 1.407 (4) | C82—C83 | 1.520 (5) |
C2—C3 | 1.394 (4) | C82—H82 | 1.0000 |
C2—C7 | 1.513 (4) | C83—H83A | 0.9800 |
C3—C4 | 1.372 (5) | C83—H83B | 0.9800 |
C3—H3 | 0.9500 | C83—H83C | 0.9800 |
C4—C5 | 1.374 (5) | C84—H84A | 0.9800 |
C4—H4 | 0.9500 | C84—H84B | 0.9800 |
C5—C6 | 1.398 (4) | C84—H84C | 0.9800 |
C5—H5 | 0.9500 | C85—C86 | 1.391 (4) |
C6—C10 | 1.510 (5) | C85—C90 | 1.409 (4) |
C7—C9 | 1.530 (4) | C86—C87 | 1.400 (5) |
C7—C8 | 1.530 (5) | C86—C91 | 1.523 (5) |
C7—H7 | 1.0000 | C87—C88 | 1.350 (6) |
C8—H8A | 0.9800 | C87—H87 | 0.9500 |
C8—H8B | 0.9800 | C88—C89 | 1.384 (6) |
C8—H8C | 0.9800 | C88—H88 | 0.9500 |
C9—H9A | 0.9800 | C89—C90 | 1.405 (5) |
C9—H9B | 0.9800 | C89—H89 | 0.9500 |
C9—H9C | 0.9800 | C90—C94 | 1.512 (5) |
C10—C12 | 1.534 (4) | C91—C92 | 1.515 (6) |
C10—C11 | 1.535 (5) | C91—C93 | 1.533 (5) |
C10—H10 | 1.0000 | C91—H91 | 1.0000 |
C11—H11A | 0.9800 | C92—H92A | 0.9800 |
C11—H11B | 0.9800 | C92—H92B | 0.9800 |
C11—H11C | 0.9800 | C92—H92C | 0.9800 |
C12—H12A | 0.9800 | C93—H93A | 0.9800 |
C12—H12B | 0.9800 | C93—H93B | 0.9800 |
C12—H12C | 0.9800 | C93—H93C | 0.9800 |
C13—C14 | 1.390 (4) | C94—C95 | 1.531 (5) |
C13—C18 | 1.393 (4) | C94—C96 | 1.535 (5) |
C14—C15 | 1.401 (4) | C94—H94 | 1.0000 |
C14—C19 | 1.511 (4) | C95—H95A | 0.9800 |
C15—C16 | 1.373 (5) | C95—H95B | 0.9800 |
C15—H15 | 0.9500 | C95—H95C | 0.9800 |
C16—C17 | 1.376 (5) | C96—H96A | 0.9800 |
C16—H16 | 0.9500 | C96—H96B | 0.9800 |
C17—C18 | 1.395 (4) | C96—H96C | 0.9800 |
C17—H17 | 0.9500 | C97—C102 | 1.390 (4) |
C18—C22 | 1.516 (4) | C97—C98 | 1.410 (4) |
C19—C21 | 1.516 (4) | C98—C99 | 1.397 (4) |
C19—C20 | 1.523 (5) | C98—C103 | 1.515 (4) |
C19—H19 | 1.0000 | C99—C100 | 1.368 (5) |
C20—H20A | 0.9800 | C99—H99 | 0.9500 |
C20—H20B | 0.9800 | C100—C101 | 1.380 (4) |
C20—H20C | 0.9800 | C100—H100 | 0.9500 |
C21—H21A | 0.9800 | C101—C102 | 1.396 (4) |
C21—H21B | 0.9800 | C101—H101 | 0.9500 |
C21—H21C | 0.9800 | C102—C106 | 1.526 (4) |
C22—C24 | 1.530 (4) | C103—C104 | 1.525 (5) |
C22—C23 | 1.535 (4) | C103—C105 | 1.535 (4) |
C22—H22 | 1.0000 | C103—H103 | 1.0000 |
C23—H23A | 0.9800 | C104—H10A | 0.9800 |
C23—H23B | 0.9800 | C104—H10B | 0.9800 |
C23—H23C | 0.9800 | C104—H10C | 0.9800 |
C24—H24A | 0.9800 | C105—H10D | 0.9800 |
C24—H24B | 0.9800 | C105—H10E | 0.9800 |
C24—H24C | 0.9800 | C105—H10F | 0.9800 |
C25—C26 | 1.393 (4) | C106—C108 | 1.520 (5) |
C25—C30 | 1.403 (4) | C106—C107 | 1.534 (5) |
C26—C27 | 1.395 (4) | C106—H106 | 1.0000 |
C26—C31 | 1.515 (4) | C107—H10G | 0.9800 |
C27—C28 | 1.380 (4) | C107—H10H | 0.9800 |
C27—H27 | 0.9500 | C107—H10I | 0.9800 |
C28—C29 | 1.382 (4) | C108—H10J | 0.9800 |
C28—H28 | 0.9500 | C108—H10K | 0.9800 |
C29—C30 | 1.390 (4) | C108—H10L | 0.9800 |
C29—H29 | 0.9500 | C109—C114 | 1.400 (4) |
C30—C34 | 1.527 (4) | C109—C110 | 1.401 (4) |
C31—C33 | 1.530 (4) | C110—C111 | 1.392 (4) |
C31—C32 | 1.531 (4) | C110—C115 | 1.522 (4) |
C31—H31 | 1.0000 | C111—C112 | 1.378 (5) |
C32—H32A | 0.9800 | C111—H111 | 0.9500 |
C32—H32B | 0.9800 | C112—C113 | 1.384 (5) |
C32—H32C | 0.9800 | C112—H112 | 0.9500 |
C33—H33A | 0.9800 | C113—C114 | 1.395 (4) |
C33—H33B | 0.9800 | C113—H113 | 0.9500 |
C33—H33C | 0.9800 | C114—C118 | 1.524 (4) |
C34—C35 | 1.528 (4) | C115—C117 | 1.516 (5) |
C34—C36 | 1.535 (4) | C115—C116 | 1.532 (5) |
C34—H34 | 1.0000 | C115—H115 | 1.0000 |
C35—H35A | 0.9800 | C116—H11D | 0.9800 |
C35—H35B | 0.9800 | C116—H11E | 0.9800 |
C35—H35C | 0.9800 | C116—H11F | 0.9800 |
C36—H36A | 0.9800 | C117—H11G | 0.9800 |
C36—H36B | 0.9800 | C117—H11H | 0.9800 |
C36—H36C | 0.9800 | C117—H11I | 0.9800 |
C37—C38 | 1.393 (4) | C118—C120 | 1.528 (4) |
C37—C42 | 1.398 (4) | C118—C119 | 1.531 (4) |
C38—C39 | 1.402 (4) | C118—H118 | 1.0000 |
C38—C43 | 1.515 (4) | C119—H11J | 0.9800 |
C39—C40 | 1.381 (5) | C119—H11K | 0.9800 |
C39—H39 | 0.9500 | C119—H11L | 0.9800 |
C40—C41 | 1.378 (5) | C120—H12D | 0.9800 |
C40—H40 | 0.9500 | C120—H12E | 0.9800 |
C41—C42 | 1.399 (4) | C120—H12F | 0.9800 |
C41—H41 | 0.9500 | C121—C122 | 1.517 (4) |
C42—C46 | 1.519 (4) | C121—H21D | 0.9800 |
C43—C45 | 1.531 (5) | C121—H21E | 0.9800 |
C43—C44 | 1.534 (5) | C121—H21F | 0.9800 |
C43—H43 | 1.0000 | C122—C123 | 1.532 (4) |
C44—H44A | 0.9800 | C122—H22D | 0.9900 |
C44—H44B | 0.9800 | C122—H22E | 0.9900 |
C44—H44C | 0.9800 | C123—C124 | 1.507 (4) |
C45—H45A | 0.9800 | C123—H23D | 0.9900 |
C45—H45B | 0.9800 | C123—H23E | 0.9900 |
C45—H45C | 0.9800 | C124—C125 | 1.514 (4) |
C46—C47 | 1.526 (4) | C124—H24D | 0.9900 |
C46—C48 | 1.526 (4) | C124—H24E | 0.9900 |
C46—H46 | 1.0000 | C125—C126 | 1.545 (4) |
C47—H47A | 0.9800 | C125—H25D | 0.9900 |
C47—H47B | 0.9800 | C125—H25E | 0.9900 |
C47—H47C | 0.9800 | C126—C127 | 1.510 (4) |
C48—H48A | 0.9800 | C126—H26D | 0.9900 |
C48—H48B | 0.9800 | C126—H26E | 0.9900 |
C48—H48C | 0.9800 | C127—H27D | 0.9800 |
C49—C54 | 1.399 (4) | C127—H27E | 0.9800 |
C49—C50 | 1.410 (4) | C127—H27F | 0.9800 |
C50—C51 | 1.391 (4) | C128—C129 | 1.511 (4) |
C50—C55 | 1.513 (5) | C128—H28D | 0.9800 |
C51—C52 | 1.375 (5) | C128—H28E | 0.9800 |
C51—H51 | 0.9500 | C128—H28F | 0.9800 |
C52—C53 | 1.390 (5) | C129—C130 | 1.522 (4) |
C52—H52 | 0.9500 | C129—H29D | 0.9900 |
C53—C54 | 1.394 (4) | C129—H29E | 0.9900 |
C53—H53 | 0.9500 | C130—C131 | 1.504 (4) |
C54—C58 | 1.521 (4) | C130—H30D | 0.9900 |
C55—C56 | 1.509 (4) | C130—H30E | 0.9900 |
C55—C57 | 1.544 (4) | C131—C132 | 1.525 (4) |
C55—H55 | 1.0000 | C131—H31D | 0.9900 |
C56—H56A | 0.9800 | C131—H31E | 0.9900 |
C56—H56B | 0.9800 | C132—C133 | 1.509 (4) |
C56—H56C | 0.9800 | C132—H32D | 0.9900 |
C57—H57A | 0.9800 | C132—H32E | 0.9900 |
C57—H57B | 0.9800 | C133—C134 | 1.527 (4) |
C57—H57C | 0.9800 | C133—H33D | 0.9900 |
C58—C60 | 1.529 (5) | C133—H33E | 0.9900 |
C58—C59 | 1.532 (4) | C134—H34D | 0.9800 |
C58—H58 | 1.0000 | C134—H34E | 0.9800 |
C59—H59A | 0.9800 | C134—H34F | 0.9800 |
O1—Nd1—O10 | 81.04 (6) | C54—C58—C59 | 109.4 (3) |
O1—Nd1—O14 | 90.58 (6) | C60—C58—C59 | 110.5 (3) |
O10—Nd1—O14 | 80.61 (7) | C54—C58—H58 | 108.0 |
O1—Nd1—O7 | 166.14 (6) | C60—C58—H58 | 108.0 |
O10—Nd1—O7 | 112.06 (6) | C59—C58—H58 | 108.0 |
O14—Nd1—O7 | 87.32 (6) | C58—C59—H59A | 109.5 |
O1—Nd1—O6 | 130.65 (6) | C58—C59—H59B | 109.5 |
O10—Nd1—O6 | 78.67 (7) | H59A—C59—H59B | 109.5 |
O14—Nd1—O6 | 129.01 (6) | C58—C59—H59C | 109.5 |
O7—Nd1—O6 | 59.26 (6) | H59A—C59—H59C | 109.5 |
O1—Nd1—O2 | 81.05 (7) | H59B—C59—H59C | 109.5 |
O10—Nd1—O2 | 152.84 (6) | C58—C60—H60A | 109.5 |
O14—Nd1—O2 | 79.33 (7) | C58—C60—H60B | 109.5 |
O7—Nd1—O2 | 85.10 (6) | H60A—C60—H60B | 109.5 |
O6—Nd1—O2 | 128.40 (7) | C58—C60—H60C | 109.5 |
O1—Nd1—O3 | 84.64 (6) | H60A—C60—H60C | 109.5 |
O10—Nd1—O3 | 128.95 (7) | H60B—C60—H60C | 109.5 |
O14—Nd1—O3 | 148.45 (6) | C62—C61—C66 | 123.5 (2) |
O7—Nd1—O3 | 89.99 (6) | C62—C61—O17 | 117.9 (2) |
O6—Nd1—O3 | 74.50 (6) | C66—C61—O17 | 118.5 (2) |
O2—Nd1—O3 | 69.12 (7) | C61—C62—C63 | 117.0 (3) |
O1—Nd1—Nd2 | 24.18 (5) | C61—C62—C67 | 123.7 (2) |
O10—Nd1—Nd2 | 63.93 (5) | C63—C62—C67 | 119.3 (3) |
O14—Nd1—Nd2 | 71.65 (5) | C64—C63—C62 | 120.9 (3) |
O7—Nd1—Nd2 | 158.91 (4) | C64—C63—H63 | 119.5 |
O6—Nd1—Nd2 | 134.18 (4) | C62—C63—H63 | 119.5 |
O2—Nd1—Nd2 | 92.32 (5) | C65—C64—C63 | 120.1 (3) |
O3—Nd1—Nd2 | 108.67 (5) | C65—C64—H64 | 120.0 |
O1—Nd2—O15 | 83.87 (7) | C63—C64—H64 | 120.0 |
O1—Nd2—O11 | 90.33 (7) | C64—C65—C66 | 121.7 (3) |
O15—Nd2—O11 | 86.18 (7) | C64—C65—H65 | 119.2 |
O1—Nd2—O4 | 76.88 (7) | C66—C65—H65 | 119.2 |
O15—Nd2—O4 | 127.03 (7) | C65—C66—C61 | 116.6 (3) |
O11—Nd2—O4 | 141.71 (7) | C65—C66—C70 | 120.2 (2) |
O1—Nd2—O18 | 133.13 (6) | C61—C66—C70 | 123.1 (2) |
O15—Nd2—O18 | 82.18 (7) | C62—C67—C69 | 112.9 (3) |
O11—Nd2—O18 | 132.77 (7) | C62—C67—C68 | 109.7 (3) |
O4—Nd2—O18 | 76.63 (7) | C69—C67—C68 | 110.0 (3) |
O1—Nd2—O19 | 155.41 (6) | C62—C67—H67 | 108.1 |
O15—Nd2—O19 | 120.69 (7) | C69—C67—H67 | 108.1 |
O11—Nd2—O19 | 90.31 (6) | C68—C67—H67 | 108.1 |
O4—Nd2—O19 | 87.55 (7) | C67—C68—H68A | 109.5 |
O18—Nd2—O19 | 58.53 (6) | C67—C68—H68B | 109.5 |
O1—Nd2—O5 | 78.67 (7) | H68A—C68—H68B | 109.5 |
O15—Nd2—O5 | 151.90 (7) | C67—C68—H68C | 109.5 |
O11—Nd2—O5 | 72.18 (7) | H68A—C68—H68C | 109.5 |
O4—Nd2—O5 | 69.97 (8) | H68B—C68—H68C | 109.5 |
O18—Nd2—O5 | 125.69 (7) | C67—C69—H69A | 109.5 |
O19—Nd2—O5 | 78.15 (7) | C67—C69—H69B | 109.5 |
O1—Nd2—Nd1 | 24.28 (4) | H69A—C69—H69B | 109.5 |
O15—Nd2—Nd1 | 65.96 (5) | C67—C69—H69C | 109.5 |
O11—Nd2—Nd1 | 73.54 (5) | H69A—C69—H69C | 109.5 |
O4—Nd2—Nd1 | 100.88 (6) | H69B—C69—H69C | 109.5 |
O18—Nd2—Nd1 | 138.16 (4) | C66—C70—C71 | 111.8 (2) |
O19—Nd2—Nd1 | 162.52 (4) | C66—C70—C72 | 110.4 (2) |
O5—Nd2—Nd1 | 90.29 (6) | C71—C70—C72 | 110.4 (2) |
O7—P1—O6 | 108.64 (10) | C66—C70—H70 | 108.0 |
O7—P1—O9 | 109.26 (11) | C71—C70—H70 | 108.0 |
O6—P1—O9 | 111.17 (11) | C72—C70—H70 | 108.0 |
O7—P1—O8 | 113.65 (10) | C70—C71—H71A | 109.5 |
O6—P1—O8 | 112.25 (10) | C70—C71—H71B | 109.5 |
O9—P1—O8 | 101.73 (10) | H71A—C71—H71B | 109.5 |
O10—P2—O11 | 115.86 (11) | C70—C71—H71C | 109.5 |
O10—P2—O12 | 106.13 (10) | H71A—C71—H71C | 109.5 |
O11—P2—O12 | 112.65 (10) | H71B—C71—H71C | 109.5 |
O10—P2—O13 | 111.26 (10) | C70—C72—H72A | 109.5 |
O11—P2—O13 | 109.50 (11) | C70—C72—H72B | 109.5 |
O12—P2—O13 | 100.33 (9) | H72A—C72—H72B | 109.5 |
O15—P3—O14 | 116.10 (11) | C70—C72—H72C | 109.5 |
O15—P3—O17 | 104.81 (10) | H72A—C72—H72C | 109.5 |
O14—P3—O17 | 113.80 (10) | H72B—C72—H72C | 109.5 |
O15—P3—O16 | 111.68 (11) | C78—C73—C74 | 123.6 (3) |
O14—P3—O16 | 108.77 (11) | C78—C73—O20 | 118.5 (2) |
O17—P3—O16 | 100.61 (10) | C74—C73—O20 | 117.7 (2) |
O19—P4—O18 | 109.49 (11) | C73—C74—C75 | 116.4 (3) |
O19—P4—O20 | 109.23 (10) | C73—C74—C79 | 122.5 (3) |
O18—P4—O20 | 113.77 (11) | C75—C74—C79 | 121.0 (3) |
O19—P4—O21 | 113.14 (11) | C76—C75—C74 | 122.0 (3) |
O18—P4—O21 | 111.45 (11) | C76—C75—H75 | 119.0 |
O20—P4—O21 | 99.51 (10) | C74—C75—H75 | 119.0 |
O23—P5—O22 | 116.29 (11) | C75—C76—C77 | 119.6 (3) |
O23—P5—O24 | 106.00 (11) | C75—C76—H76 | 120.2 |
O22—P5—O24 | 112.62 (11) | C77—C76—H76 | 120.2 |
O23—P5—O25 | 111.02 (11) | C76—C77—C78 | 121.4 (3) |
O22—P5—O25 | 109.50 (11) | C76—C77—H77 | 119.3 |
O24—P5—O25 | 100.22 (10) | C78—C77—H77 | 119.3 |
Nd2—O1—Nd1 | 131.54 (8) | C73—C78—C77 | 116.8 (3) |
Nd2—O1—H1 | 112 (2) | C73—C78—C82 | 121.7 (3) |
Nd1—O1—H1 | 110 (2) | C77—C78—C82 | 121.3 (3) |
Nd1—O2—H2A | 109.1 | C74—C79—C81 | 112.0 (3) |
Nd1—O2—H2B | 125.5 | C74—C79—C80 | 110.1 (3) |
H2A—O2—H2B | 125.5 | C81—C79—C80 | 109.7 (3) |
Nd1—O3—H3A | 109.1 | C74—C79—H79 | 108.3 |
Nd1—O3—H3B | 125.5 | C81—C79—H79 | 108.3 |
H3A—O3—H3B | 125.5 | C80—C79—H79 | 108.3 |
Nd2—O4—H4A | 120.0 | C79—C80—H80A | 109.5 |
Nd2—O4—H4B | 120.0 | C79—C80—H80B | 109.5 |
H4A—O4—H4B | 120.0 | H80A—C80—H80B | 109.5 |
Nd2—O5—H5A | 110.2 | C79—C80—H80C | 109.5 |
Nd2—O5—H5B | 124.9 | H80A—C80—H80C | 109.5 |
H5A—O5—H5B | 124.9 | H80B—C80—H80C | 109.5 |
P1—O6—Nd1 | 95.45 (9) | C79—C81—H81A | 109.5 |
P1—O7—Nd1 | 96.34 (8) | C79—C81—H81B | 109.5 |
C1—O8—P1 | 120.42 (16) | H81A—C81—H81B | 109.5 |
C13—O9—P1 | 136.09 (16) | C79—C81—H81C | 109.5 |
P2—O10—Nd1 | 151.53 (11) | H81A—C81—H81C | 109.5 |
P2—O11—Nd2 | 135.13 (11) | H81B—C81—H81C | 109.5 |
C25—O12—P2 | 122.38 (16) | C84—C82—C83 | 109.8 (3) |
C37—O13—P2 | 124.95 (16) | C84—C82—C78 | 109.5 (3) |
P3—O14—Nd1 | 137.80 (11) | C83—C82—C78 | 113.3 (3) |
P3—O15—Nd2 | 147.70 (11) | C84—C82—H82 | 108.0 |
C49—O16—P3 | 123.29 (16) | C83—C82—H82 | 108.0 |
C61—O17—P3 | 123.89 (16) | C78—C82—H82 | 108.0 |
P4—O18—Nd2 | 96.27 (9) | C82—C83—H83A | 109.5 |
P4—O19—Nd2 | 95.70 (9) | C82—C83—H83B | 109.5 |
C73—O20—P4 | 122.52 (16) | H83A—C83—H83B | 109.5 |
C85—O21—P4 | 122.28 (16) | C82—C83—H83C | 109.5 |
C97—O24—P5 | 121.16 (16) | H83A—C83—H83C | 109.5 |
C109—O25—P5 | 122.84 (16) | H83B—C83—H83C | 109.5 |
C2—C1—C6 | 124.0 (3) | C82—C84—H84A | 109.5 |
C2—C1—O8 | 118.8 (2) | C82—C84—H84B | 109.5 |
C6—C1—O8 | 117.1 (2) | H84A—C84—H84B | 109.5 |
C3—C2—C1 | 116.3 (3) | C82—C84—H84C | 109.5 |
C3—C2—C7 | 120.1 (3) | H84A—C84—H84C | 109.5 |
C1—C2—C7 | 123.5 (3) | H84B—C84—H84C | 109.5 |
C4—C3—C2 | 121.6 (3) | C86—C85—O21 | 118.7 (3) |
C4—C3—H3 | 119.2 | C86—C85—C90 | 124.0 (3) |
C2—C3—H3 | 119.2 | O21—C85—C90 | 117.2 (3) |
C3—C4—C5 | 120.5 (3) | C85—C86—C87 | 116.7 (3) |
C3—C4—H4 | 119.8 | C85—C86—C91 | 123.1 (3) |
C5—C4—H4 | 119.8 | C87—C86—C91 | 120.2 (3) |
C4—C5—C6 | 121.7 (3) | C88—C87—C86 | 121.2 (4) |
C4—C5—H5 | 119.2 | C88—C87—H87 | 119.4 |
C6—C5—H5 | 119.2 | C86—C87—H87 | 119.4 |
C5—C6—C1 | 115.9 (3) | C87—C88—C89 | 121.4 (3) |
C5—C6—C10 | 122.4 (3) | C87—C88—H88 | 119.3 |
C1—C6—C10 | 121.6 (3) | C89—C88—H88 | 119.3 |
C2—C7—C9 | 110.5 (3) | C88—C89—C90 | 121.0 (4) |
C2—C7—C8 | 111.9 (3) | C88—C89—H89 | 119.5 |
C9—C7—C8 | 110.4 (3) | C90—C89—H89 | 119.5 |
C2—C7—H7 | 107.9 | C89—C90—C85 | 115.5 (3) |
C9—C7—H7 | 107.9 | C89—C90—C94 | 122.9 (3) |
C8—C7—H7 | 107.9 | C85—C90—C94 | 121.4 (3) |
C7—C8—H8A | 109.5 | C92—C91—C86 | 113.5 (4) |
C7—C8—H8B | 109.5 | C92—C91—C93 | 109.7 (3) |
H8A—C8—H8B | 109.5 | C86—C91—C93 | 110.7 (3) |
C7—C8—H8C | 109.5 | C92—C91—H91 | 107.5 |
H8A—C8—H8C | 109.5 | C86—C91—H91 | 107.5 |
H8B—C8—H8C | 109.5 | C93—C91—H91 | 107.5 |
C7—C9—H9A | 109.5 | C91—C92—H92A | 109.5 |
C7—C9—H9B | 109.5 | C91—C92—H92B | 109.5 |
H9A—C9—H9B | 109.5 | H92A—C92—H92B | 109.5 |
C7—C9—H9C | 109.5 | C91—C92—H92C | 109.5 |
H9A—C9—H9C | 109.5 | H92A—C92—H92C | 109.5 |
H9B—C9—H9C | 109.5 | H92B—C92—H92C | 109.5 |
C6—C10—C12 | 113.2 (3) | C91—C93—H93A | 109.5 |
C6—C10—C11 | 110.6 (3) | C91—C93—H93B | 109.5 |
C12—C10—C11 | 110.3 (3) | H93A—C93—H93B | 109.5 |
C6—C10—H10 | 107.5 | C91—C93—H93C | 109.5 |
C12—C10—H10 | 107.5 | H93A—C93—H93C | 109.5 |
C11—C10—H10 | 107.5 | H93B—C93—H93C | 109.5 |
C10—C11—H11A | 109.5 | C90—C94—C95 | 113.2 (3) |
C10—C11—H11B | 109.5 | C90—C94—C96 | 110.7 (3) |
H11A—C11—H11B | 109.5 | C95—C94—C96 | 109.5 (3) |
C10—C11—H11C | 109.5 | C90—C94—H94 | 107.7 |
H11A—C11—H11C | 109.5 | C95—C94—H94 | 107.7 |
H11B—C11—H11C | 109.5 | C96—C94—H94 | 107.7 |
C10—C12—H12A | 109.5 | C94—C95—H95A | 109.5 |
C10—C12—H12B | 109.5 | C94—C95—H95B | 109.5 |
H12A—C12—H12B | 109.5 | H95A—C95—H95B | 109.5 |
C10—C12—H12C | 109.5 | C94—C95—H95C | 109.5 |
H12A—C12—H12C | 109.5 | H95A—C95—H95C | 109.5 |
H12B—C12—H12C | 109.5 | H95B—C95—H95C | 109.5 |
C14—C13—C18 | 124.7 (3) | C94—C96—H96A | 109.5 |
C14—C13—O9 | 117.3 (3) | C94—C96—H96B | 109.5 |
C18—C13—O9 | 117.6 (2) | H96A—C96—H96B | 109.5 |
C13—C14—C15 | 115.8 (3) | C94—C96—H96C | 109.5 |
C13—C14—C19 | 123.0 (2) | H96A—C96—H96C | 109.5 |
C15—C14—C19 | 121.1 (3) | H96B—C96—H96C | 109.5 |
C16—C15—C14 | 121.4 (3) | C102—C97—O24 | 119.3 (2) |
C16—C15—H15 | 119.3 | C102—C97—C98 | 123.1 (3) |
C14—C15—H15 | 119.3 | O24—C97—C98 | 117.6 (2) |
C15—C16—C17 | 120.6 (3) | C99—C98—C97 | 116.5 (3) |
C15—C16—H16 | 119.7 | C99—C98—C103 | 121.1 (3) |
C17—C16—H16 | 119.7 | C97—C98—C103 | 122.3 (2) |
C16—C17—C18 | 121.1 (3) | C100—C99—C98 | 121.5 (3) |
C16—C17—H17 | 119.4 | C100—C99—H99 | 119.3 |
C18—C17—H17 | 119.4 | C98—C99—H99 | 119.3 |
C13—C18—C17 | 116.3 (3) | C99—C100—C101 | 120.4 (3) |
C13—C18—C22 | 120.7 (2) | C99—C100—H100 | 119.8 |
C17—C18—C22 | 122.9 (3) | C101—C100—H100 | 119.8 |
C14—C19—C21 | 111.5 (3) | C100—C101—C102 | 121.3 (3) |
C14—C19—C20 | 111.6 (3) | C100—C101—H101 | 119.4 |
C21—C19—C20 | 111.2 (3) | C102—C101—H101 | 119.4 |
C14—C19—H19 | 107.4 | C97—C102—C101 | 116.9 (3) |
C21—C19—H19 | 107.4 | C97—C102—C106 | 122.8 (3) |
C20—C19—H19 | 107.4 | C101—C102—C106 | 120.2 (3) |
C19—C20—H20A | 109.5 | C98—C103—C104 | 110.6 (3) |
C19—C20—H20B | 109.5 | C98—C103—C105 | 111.9 (3) |
H20A—C20—H20B | 109.5 | C104—C103—C105 | 110.3 (3) |
C19—C20—H20C | 109.5 | C98—C103—H103 | 108.0 |
H20A—C20—H20C | 109.5 | C104—C103—H103 | 108.0 |
H20B—C20—H20C | 109.5 | C105—C103—H103 | 108.0 |
C19—C21—H21A | 109.5 | C103—C104—H10A | 109.5 |
C19—C21—H21B | 109.5 | C103—C104—H10B | 109.5 |
H21A—C21—H21B | 109.5 | H10A—C104—H10B | 109.5 |
C19—C21—H21C | 109.5 | C103—C104—H10C | 109.5 |
H21A—C21—H21C | 109.5 | H10A—C104—H10C | 109.5 |
H21B—C21—H21C | 109.5 | H10B—C104—H10C | 109.5 |
C18—C22—C24 | 113.8 (3) | C103—C105—H10D | 109.5 |
C18—C22—C23 | 111.1 (3) | C103—C105—H10E | 109.5 |
C24—C22—C23 | 109.7 (3) | H10D—C105—H10E | 109.5 |
C18—C22—H22 | 107.3 | C103—C105—H10F | 109.5 |
C24—C22—H22 | 107.3 | H10D—C105—H10F | 109.5 |
C23—C22—H22 | 107.3 | H10E—C105—H10F | 109.5 |
C22—C23—H23A | 109.5 | C108—C106—C102 | 112.8 (3) |
C22—C23—H23B | 109.5 | C108—C106—C107 | 111.5 (3) |
H23A—C23—H23B | 109.5 | C102—C106—C107 | 108.6 (3) |
C22—C23—H23C | 109.5 | C108—C106—H106 | 107.9 |
H23A—C23—H23C | 109.5 | C102—C106—H106 | 107.9 |
H23B—C23—H23C | 109.5 | C107—C106—H106 | 107.9 |
C22—C24—H24A | 109.5 | C106—C107—H10G | 109.5 |
C22—C24—H24B | 109.5 | C106—C107—H10H | 109.5 |
H24A—C24—H24B | 109.5 | H10G—C107—H10H | 109.5 |
C22—C24—H24C | 109.5 | C106—C107—H10I | 109.5 |
H24A—C24—H24C | 109.5 | H10G—C107—H10I | 109.5 |
H24B—C24—H24C | 109.5 | H10H—C107—H10I | 109.5 |
C26—C25—C30 | 123.8 (2) | C106—C108—H10J | 109.5 |
C26—C25—O12 | 118.4 (2) | C106—C108—H10K | 109.5 |
C30—C25—O12 | 117.8 (2) | H10J—C108—H10K | 109.5 |
C25—C26—C27 | 116.4 (3) | C106—C108—H10L | 109.5 |
C25—C26—C31 | 123.4 (2) | H10J—C108—H10L | 109.5 |
C27—C26—C31 | 120.2 (3) | H10K—C108—H10L | 109.5 |
C28—C27—C26 | 121.7 (3) | O25—C109—C114 | 119.1 (3) |
C28—C27—H27 | 119.1 | O25—C109—C110 | 117.6 (2) |
C26—C27—H27 | 119.1 | C114—C109—C110 | 123.2 (3) |
C27—C28—C29 | 119.9 (3) | C111—C110—C109 | 117.1 (3) |
C27—C28—H28 | 120.1 | C111—C110—C115 | 120.7 (3) |
C29—C28—H28 | 120.1 | C109—C110—C115 | 122.0 (3) |
C28—C29—C30 | 121.5 (3) | C112—C111—C110 | 121.3 (3) |
C28—C29—H29 | 119.2 | C112—C111—H111 | 119.3 |
C30—C29—H29 | 119.2 | C110—C111—H111 | 119.3 |
C29—C30—C25 | 116.6 (3) | C111—C112—C113 | 120.0 (3) |
C29—C30—C34 | 120.3 (2) | C111—C112—H112 | 120.0 |
C25—C30—C34 | 123.1 (2) | C113—C112—H112 | 120.0 |
C26—C31—C33 | 110.9 (2) | C112—C113—C114 | 121.6 (3) |
C26—C31—C32 | 112.3 (2) | C112—C113—H113 | 119.2 |
C33—C31—C32 | 110.2 (2) | C114—C113—H113 | 119.2 |
C26—C31—H31 | 107.8 | C113—C114—C109 | 116.5 (3) |
C33—C31—H31 | 107.8 | C113—C114—C118 | 122.4 (3) |
C32—C31—H31 | 107.8 | C109—C114—C118 | 121.1 (3) |
C31—C32—H32A | 109.5 | C117—C115—C110 | 113.0 (3) |
C31—C32—H32B | 109.5 | C117—C115—C116 | 110.7 (3) |
H32A—C32—H32B | 109.5 | C110—C115—C116 | 109.6 (3) |
C31—C32—H32C | 109.5 | C117—C115—H115 | 107.8 |
H32A—C32—H32C | 109.5 | C110—C115—H115 | 107.8 |
H32B—C32—H32C | 109.5 | C116—C115—H115 | 107.8 |
C31—C33—H33A | 109.5 | C115—C116—H11D | 109.5 |
C31—C33—H33B | 109.5 | C115—C116—H11E | 109.5 |
H33A—C33—H33B | 109.5 | H11D—C116—H11E | 109.5 |
C31—C33—H33C | 109.5 | C115—C116—H11F | 109.5 |
H33A—C33—H33C | 109.5 | H11D—C116—H11F | 109.5 |
H33B—C33—H33C | 109.5 | H11E—C116—H11F | 109.5 |
C30—C34—C35 | 112.5 (2) | C115—C117—H11G | 109.5 |
C30—C34—C36 | 110.6 (2) | C115—C117—H11H | 109.5 |
C35—C34—C36 | 109.6 (2) | H11G—C117—H11H | 109.5 |
C30—C34—H34 | 108.0 | C115—C117—H11I | 109.5 |
C35—C34—H34 | 108.0 | H11G—C117—H11I | 109.5 |
C36—C34—H34 | 108.0 | H11H—C117—H11I | 109.5 |
C34—C35—H35A | 109.5 | C114—C118—C120 | 112.4 (3) |
C34—C35—H35B | 109.5 | C114—C118—C119 | 113.7 (3) |
H35A—C35—H35B | 109.5 | C120—C118—C119 | 108.7 (3) |
C34—C35—H35C | 109.5 | C114—C118—H118 | 107.3 |
H35A—C35—H35C | 109.5 | C120—C118—H118 | 107.3 |
H35B—C35—H35C | 109.5 | C119—C118—H118 | 107.3 |
C34—C36—H36A | 109.5 | C118—C119—H11J | 109.5 |
C34—C36—H36B | 109.5 | C118—C119—H11K | 109.5 |
H36A—C36—H36B | 109.5 | H11J—C119—H11K | 109.5 |
C34—C36—H36C | 109.5 | C118—C119—H11L | 109.5 |
H36A—C36—H36C | 109.5 | H11J—C119—H11L | 109.5 |
H36B—C36—H36C | 109.5 | H11K—C119—H11L | 109.5 |
C38—C37—C42 | 123.8 (3) | C118—C120—H12D | 109.5 |
C38—C37—O13 | 118.2 (2) | C118—C120—H12E | 109.5 |
C42—C37—O13 | 117.8 (2) | H12D—C120—H12E | 109.5 |
C37—C38—C39 | 116.3 (3) | C118—C120—H12F | 109.5 |
C37—C38—C43 | 123.6 (3) | H12D—C120—H12F | 109.5 |
C39—C38—C43 | 120.1 (3) | H12E—C120—H12F | 109.5 |
C40—C39—C38 | 121.7 (3) | C122—C121—H21D | 109.5 |
C40—C39—H39 | 119.1 | C122—C121—H21E | 109.5 |
C38—C39—H39 | 119.1 | H21D—C121—H21E | 109.5 |
C41—C40—C39 | 120.0 (3) | C122—C121—H21F | 109.5 |
C41—C40—H40 | 120.0 | H21D—C121—H21F | 109.5 |
C39—C40—H40 | 120.0 | H21E—C121—H21F | 109.5 |
C40—C41—C42 | 121.2 (3) | C121—C122—C123 | 114.5 (4) |
C40—C41—H41 | 119.4 | C121—C122—H22D | 108.6 |
C42—C41—H41 | 119.4 | C123—C122—H22D | 108.6 |
C37—C42—C41 | 116.9 (3) | C121—C122—H22E | 108.6 |
C37—C42—C46 | 123.3 (2) | C123—C122—H22E | 108.6 |
C41—C42—C46 | 119.7 (3) | H22D—C122—H22E | 107.6 |
C38—C43—C45 | 112.1 (3) | C124—C123—C122 | 112.8 (3) |
C38—C43—C44 | 110.5 (3) | C124—C123—H23D | 109.0 |
C45—C43—C44 | 110.0 (3) | C122—C123—H23D | 109.0 |
C38—C43—H43 | 108.0 | C124—C123—H23E | 109.0 |
C45—C43—H43 | 108.0 | C122—C123—H23E | 109.0 |
C44—C43—H43 | 108.0 | H23D—C123—H23E | 107.8 |
C43—C44—H44A | 109.5 | C123—C124—C125 | 112.8 (3) |
C43—C44—H44B | 109.5 | C123—C124—H24D | 109.0 |
H44A—C44—H44B | 109.5 | C125—C124—H24D | 109.0 |
C43—C44—H44C | 109.5 | C123—C124—H24E | 109.0 |
H44A—C44—H44C | 109.5 | C125—C124—H24E | 109.0 |
H44B—C44—H44C | 109.5 | H24D—C124—H24E | 107.8 |
C43—C45—H45A | 109.5 | C124—C125—C126 | 115.0 (3) |
C43—C45—H45B | 109.5 | C124—C125—H25D | 108.5 |
H45A—C45—H45B | 109.5 | C126—C125—H25D | 108.5 |
C43—C45—H45C | 109.5 | C124—C125—H25E | 108.5 |
H45A—C45—H45C | 109.5 | C126—C125—H25E | 108.5 |
H45B—C45—H45C | 109.5 | H25D—C125—H25E | 107.5 |
C42—C46—C47 | 111.4 (2) | C127—C126—C125 | 109.7 (4) |
C42—C46—C48 | 111.3 (2) | C127—C126—H26D | 109.7 |
C47—C46—C48 | 110.8 (3) | C125—C126—H26D | 109.7 |
C42—C46—H46 | 107.7 | C127—C126—H26E | 109.7 |
C47—C46—H46 | 107.7 | C125—C126—H26E | 109.7 |
C48—C46—H46 | 107.7 | H26D—C126—H26E | 108.2 |
C46—C47—H47A | 109.5 | C126—C127—H27D | 109.5 |
C46—C47—H47B | 109.5 | C126—C127—H27E | 109.5 |
H47A—C47—H47B | 109.5 | H27D—C127—H27E | 109.5 |
C46—C47—H47C | 109.5 | C126—C127—H27F | 109.5 |
H47A—C47—H47C | 109.5 | H27D—C127—H27F | 109.5 |
H47B—C47—H47C | 109.5 | H27E—C127—H27F | 109.5 |
C46—C48—H48A | 109.5 | C129—C128—H28D | 109.5 |
C46—C48—H48B | 109.5 | C129—C128—H28E | 109.5 |
H48A—C48—H48B | 109.5 | H28D—C128—H28E | 109.5 |
C46—C48—H48C | 109.5 | C129—C128—H28F | 109.5 |
H48A—C48—H48C | 109.5 | H28D—C128—H28F | 109.5 |
H48B—C48—H48C | 109.5 | H28E—C128—H28F | 109.5 |
C54—C49—O16 | 119.2 (2) | C128—C129—C130 | 117.4 (5) |
C54—C49—C50 | 123.3 (3) | C128—C129—H29D | 107.9 |
O16—C49—C50 | 117.3 (3) | C130—C129—H29D | 107.9 |
C51—C50—C49 | 116.9 (3) | C128—C129—H29E | 107.9 |
C51—C50—C55 | 121.1 (3) | C130—C129—H29E | 107.9 |
C49—C50—C55 | 122.0 (3) | H29D—C129—H29E | 107.2 |
C52—C51—C50 | 121.2 (3) | C131—C130—C129 | 117.6 (5) |
C52—C51—H51 | 119.4 | C131—C130—H30D | 107.9 |
C50—C51—H51 | 119.4 | C129—C130—H30D | 107.9 |
C51—C52—C53 | 120.7 (3) | C131—C130—H30E | 107.9 |
C51—C52—H52 | 119.7 | C129—C130—H30E | 107.9 |
C53—C52—H52 | 119.7 | H30D—C130—H30E | 107.2 |
C52—C53—C54 | 121.0 (3) | C130—C131—C132 | 114.6 (5) |
C52—C53—H53 | 119.5 | C130—C131—H31D | 108.6 |
C54—C53—H53 | 119.5 | C132—C131—H31D | 108.6 |
C53—C54—C49 | 116.9 (3) | C130—C131—H31E | 108.6 |
C53—C54—C58 | 120.2 (3) | C132—C131—H31E | 108.6 |
C49—C54—C58 | 122.8 (3) | H31D—C131—H31E | 107.6 |
C56—C55—C50 | 111.2 (3) | C133—C132—C131 | 113.9 (4) |
C56—C55—C57 | 110.2 (3) | C133—C132—H32D | 108.8 |
C50—C55—C57 | 112.3 (3) | C131—C132—H32D | 108.8 |
C56—C55—H55 | 107.7 | C133—C132—H32E | 108.8 |
C50—C55—H55 | 107.7 | C131—C132—H32E | 108.8 |
C57—C55—H55 | 107.7 | H32D—C132—H32E | 107.7 |
C55—C56—H56A | 109.5 | C132—C133—C134 | 112.7 (5) |
C55—C56—H56B | 109.5 | C132—C133—H33D | 109.0 |
H56A—C56—H56B | 109.5 | C134—C133—H33D | 109.0 |
C55—C56—H56C | 109.5 | C132—C133—H33E | 109.0 |
H56A—C56—H56C | 109.5 | C134—C133—H33E | 109.0 |
H56B—C56—H56C | 109.5 | H33D—C133—H33E | 107.8 |
C55—C57—H57A | 109.5 | C133—C134—H34D | 109.5 |
C55—C57—H57B | 109.5 | C133—C134—H34E | 109.5 |
H57A—C57—H57B | 109.5 | H34D—C134—H34E | 109.5 |
C55—C57—H57C | 109.5 | C133—C134—H34F | 109.5 |
H57A—C57—H57C | 109.5 | H34D—C134—H34F | 109.5 |
H57B—C57—H57C | 109.5 | H34E—C134—H34F | 109.5 |
C54—C58—C60 | 112.9 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1···O23 | 0.81 (2) | 1.99 (2) | 2.789 (3) | 167 (3) |
O2—H2A···O22 | 0.85 | 1.88 | 2.728 (3) | 180 |
O3—H3A···O22 | 0.85 | 1.85 | 2.704 (3) | 180 |
O4—H4B···O23 | 0.85 | 1.80 | 2.567 (3) | 148 |
(1) | (2) | |||
Ln—µ-OH | La1—O1 | 2.321 (3) | Nd1—O1 | 2.324 (2) |
La2—O1 | 2.348 (3) | Nd2—O1 | 2.315 (2) | |
Ln—OH2 | La1—O2 | 2.591 (3) | Nd1—O2 | 2.491 (2) |
La1—O3 | 2.580 (3) | Nd1—O3 | 2.517 (2) | |
– | – | Nd2—O4 | 2.473 (2) | |
– | – | Nd2—O5 | 2.542 (2) | |
Ln—Oterminal (κ2O,O') | La1—O4 | 2.548 (3) | Nd1—O6 | 2.477 (2) |
La1—O5 | 2.596 (3) | Nd1—O7 | 2.456 (2) | |
La2—O16 | 2.481 (3) | Nd2—O18 | 2.496 (2) | |
La2—O17 | 2.575 (3) | Nd2—O19 | 2.5111 (19) | |
Ln—Oterminal (κ1O,O') | La2—O20 | 2.399 (3) | – | – |
Ln—Obridging (µ2-κ1O:κ1O') | La1—O8 | 2.425 (3) | Nd1—O10 | 2.3632 (19) |
La2—O9 | 2.430 (3) | Nd2—O11 | 2.3649 (19) | |
La1—O12 | 2.424 (3) | Nd1—O14 | 2.3641 (19) | |
La2—O13 | 2.404 (3) | Nd2—O15 | 2.3566 (19) |
D—H···A | D—H | H···A | DA | D—H···A | |
(1) | O1—H1···O21 | 0.84 (2) | 2.00 (2) | 2.828 (4) | 169 (7) |
Ln = La | O3—H3B···O21 | 0.85 | 1.83 | 2.668 (4) | 167.0 |
(2) | O1—H1···O23 | 0.810 (17) | 1.993 (18) | 2.789 (3) | 167 (3) |
Ln = Nd | O2—H2A···O22 | 0.85 | 1.88 | 2.728 (3) | 179.7 |
O3—H3A···O22 | 0.85 | 1.85 | 2.704 (3) | 179.8 | |
O4—H4B···O23 | 0.85 | 1.80 | 2.567 (3) | 148.4 |
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. |
Entry | Precatalyst | Catalytic system | Monomer | Yield (%) | 1,4-cis units (%) | Mn (× 10-3)* | PDI* |
1 | (2) | (A) | Butadiene | 62 | 98.2 | 348 | 3.78 |
2 | (2) | (A) | Isoprene | 27 | 95.0 | 187 | 7.48 |
3** | (3) | (B) | Butadiene | 89 | 98.3 | 319 | 3.19 |
4** | (3) | (B) | Isoprene | 79 | 95.5 | 517 | 3.55 |
5 | (3) | (C) | Butadiene | 100 | 98.0 | 400 | 5.21 |
6 | (3) | (C) | Isoprene | 87 | 95.0 | 596 | 3.74 |
Notes: (*) Mn and polydispersity index (PDI) were determined from the SEC (size-exclusion chromatography) measurments. (**) Previously published data (Nifant'ev et al., 2014). |