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Acta Crystallogr Sect E Struct Rep Online. 2010 November 1; 66(Pt 11): m1476–m1477.
Published online 2010 October 30. doi:  10.1107/S1600536810043023
PMCID: PMC3009128

Tetra­kis[μ-2-(4-hy­droxy­phenyl)­acetato]-κ3 O,O′:O3 O:O,O′-bis­{aqua­(4,4′-bi­pyridine-κN)bis­[2-(4-hy­droxy­phenyl)­acetato-κ2 O,O]neodymium(III)} monohydrate

Abstract

The title complex, [Nd2(C8H7O3)6(C10H8N2)2(H2O)2]·H2O, contains two Nd atoms, six 4-hy­droxy­phenyl­acetate (hpaa) anions, two 4,4′-bipyridine mol­ecules (bipy) and two water mol­ecules; an additional water mol­ecule of solvation is also present in the crystal structure. Each of the NdIII ions is nine-coordinated by seven O atoms from four hpaa ligands, an N atom from a bipy ligand and an O atom from a water mol­ecule in a distorted tricapped trigonal-prismatic geometry. The hpaa ligands are coordinated to the NdIII ions in the bridging and bridging tridentate modes. Extensive O—H(...)O, O—H(...)N and C—H(...)O hydrogen bonding stabilizes the crystal structure.

Related literature

For related structures and background literature, see: Liu et al. (2010 [triangle]); Wang et al. (2010 [triangle]); Fang & Zhang (2006 [triangle]); Wang & Sevov (2008 [triangle]).

An external file that holds a picture, illustration, etc.
Object name is e-66-m1476-scheme1.jpg

Experimental

Crystal data

  • [Nd2(C8H7O3)6(C10H8N2)2(H2O)2]·H2O
  • M r = 1561.72
  • Triclinic, An external file that holds a picture, illustration, etc.
Object name is e-66-m1476-efi1.jpg
  • a = 11.77540 (1) Å
  • b = 16.3732 (2) Å
  • c = 18.4864 (2) Å
  • α = 83.672 (1)°
  • β = 71.926 (1)°
  • γ = 70.814 (1)°
  • V = 3199.99 (6) Å3
  • Z = 2
  • Mo Kα radiation
  • μ = 1.69 mm−1
  • T = 296 K
  • 0.25 × 0.24 × 0.07 mm

Data collection

  • Bruker APEXII area-detector diffractometer
  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996 [triangle]) T min = 0.668, T max = 0.883
  • 41660 measured reflections
  • 11220 independent reflections
  • 9780 reflections with I > 2σ(I)
  • R int = 0.026

Refinement

  • R[F 2 > 2σ(F 2)] = 0.021
  • wR(F 2) = 0.053
  • S = 1.07
  • 11220 reflections
  • 875 parameters
  • 9 restraints
  • H atoms treated by a mixture of independent and constrained refinement
  • Δρmax = 0.37 e Å−3
  • Δρmin = −0.51 e Å−3

Data collection: APEX2 (Bruker, 2006 [triangle]); cell refinement: SAINT (Bruker, 2006 [triangle]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 [triangle]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 [triangle]); molecular graphics: SHELXTL (Sheldrick, 2008 [triangle]); software used to prepare material for publication: SHELXL97.

Table 1
Hydrogen-bond geometry (Å, °)

Supplementary Material

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810043023/pv2337sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810043023/pv2337Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Acknowledgments

Any acknowledgements?

supplementary crystallographic information

Comment

There has been an increasing interest in the design and synthesis of carboxylic metal-organic complexes owing to their potential practical applications, such as fluorescence, magnetism, etc. (Wang, et al., 2010; Fang & Zhang, 2006; Wang & Sevov, 2008). In continuation to our research (Liu, et al., 2010), we now report the preparation and crystal structure of a new neodymiumIII complex with the ligand 4-hydroxyphenylacetic acid (hpaa).

The crystal structure of the title complex (Fig. 1) contains two Nd atoms, six (hpaa) molecules, two 4,4'-bipyridine molecules (bipy) and two water molecules; an additional water molecule of solvation is also present which is not involved in coordination. Each Nd atom is nine coordinated. The (hpaa) ligands are coordinated by two modes, bridging and bridging tridentate. The neodymiumIII atom is in a distort capped pentagonal prism environment. The Nd—O bond lengths range from 2.4180 (15) to 2.6237 (16) Å. The Nd—N distances range from 2.6325 (19) to 2.6544 (18) Å. The Nd—O(water) bond lengths ranging from 2.4816 (16) to 2.4847 (16) Å, are slightly shorter than the other Nd—O bond distances. In addition, there are several hydrogen bonds in the crystal structure which strengthen the stability of the crystal structure (Table 1).

Experimental

A solution of 4-hydroxyphenylacetic acid (hpaa) (30 ml) in distilled water (20 ml) was mixed with a solution of sodium hydroxide (30 mmol) in distilled water (20 ml) and the solution and diluted to 100 ml. To a 10 ml portion of this sodium salt solution a solution of Nd(NO3)3 (1 mmol) in distilled water (10 ml) was added in a dropwise fashion. After about an hour, 4,4'-bipyridine (1 mmol) in ethanol (5 ml) was slowly dripped into the solution, stirred for three hours and filtered. After allowing the filtrate to stand for a week, a mass of colorless crystals was obtained.

Refinement

The H-atoms of the water molecules were located from differencne maps and were included in the subsequent refinement using the restraints (O—H = 0.82 (1)Å, H···H = 1.39 (2)Å) with Uiso(H) = 1.5Ueq(O). The remaining H atoms were positioned geometrically and refined using a riding model with O—H = 0.82 Å and C—H = 0.93 and 0.97 Å for aryl and methylene type H-atoms, respectively with Uiso(H) = 1.2Ueq(C) or 1.5Ueq(O).

Figures

Fig. 1.
The molecular structure of the title complex, showing the atom-labelling scheme. Displacement ellipsoids are drawn at the 50% probability level.

Crystal data

[Nd2(C8H7O3)6(C10H8N2)2(H2O)2]·H2OZ = 2
Mr = 1561.72F(000) = 1576
Triclinic, P1Dx = 1.621 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 11.77540 (1) ÅCell parameters from 9932 reflections
b = 16.3732 (2) Åθ = 1.7–25.0°
c = 18.4864 (2) ŵ = 1.69 mm1
α = 83.672 (1)°T = 296 K
β = 71.926 (1)°Block, colourless
γ = 70.814 (1)°0.25 × 0.24 × 0.07 mm
V = 3199.99 (6) Å3

Data collection

Bruker APEXII area-detector diffractometer11220 independent reflections
Radiation source: fine-focus sealed tube9780 reflections with I > 2σ(I)
graphiteRint = 0.026
[var phi] and ω scansθmax = 25.0°, θmin = 1.8°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)h = −14→14
Tmin = 0.668, Tmax = 0.883k = −19→19
41660 measured reflectionsl = −21→21

Refinement

Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.021Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.053H atoms treated by a mixture of independent and constrained refinement
S = 1.07w = 1/[σ2(Fo2) + (0.0242P)2 + 0.9476P] where P = (Fo2 + 2Fc2)/3
11220 reflections(Δ/σ)max = 0.002
875 parametersΔρmax = 0.37 e Å3
9 restraintsΔρmin = −0.51 e Å3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

xyzUiso*/Ueq
Nd10.270706 (11)0.364834 (7)0.284566 (7)0.02466 (4)
Nd20.132489 (11)0.205750 (7)0.194233 (7)0.02465 (4)
N10.3145 (2)0.51275 (12)0.28312 (12)0.0344 (5)
N20.3992 (3)0.92555 (16)0.2132 (2)0.0641 (8)
N30.08245 (19)0.06055 (12)0.18750 (11)0.0321 (5)
N40.0249 (3)−0.36120 (16)0.2350 (2)0.0665 (8)
C10.2239 (2)0.51251 (16)0.51879 (13)0.0336 (6)
C20.3397 (3)0.51654 (18)0.47391 (15)0.0447 (7)
H2A0.39550.46900.44480.054*
C30.3749 (3)0.58985 (19)0.47123 (16)0.0498 (7)
H3A0.45290.59170.43990.060*
C40.2944 (3)0.65967 (17)0.51496 (16)0.0431 (7)
C50.1802 (3)0.65599 (18)0.56189 (16)0.0467 (7)
H5A0.12670.70250.59300.056*
C60.1446 (3)0.58383 (17)0.56302 (15)0.0434 (7)
H6A0.06590.58280.59400.052*
C70.1849 (3)0.43233 (17)0.52304 (14)0.0400 (6)
H7A0.23170.38740.55110.048*
H7B0.09630.44550.55040.048*
C80.2082 (2)0.39955 (16)0.44499 (14)0.0339 (6)
C90.6231 (2)0.08712 (16)0.30460 (15)0.0368 (6)
C100.6052 (3)0.05562 (17)0.37775 (16)0.0461 (7)
H10A0.59350.09190.41650.055*
C110.6039 (3)−0.02832 (17)0.39577 (15)0.0466 (7)
H11A0.5932−0.04820.44580.056*
C120.6186 (2)−0.08206 (15)0.33954 (14)0.0369 (6)
C130.6359 (3)−0.05165 (17)0.26549 (14)0.0422 (7)
H13A0.6463−0.08790.22700.051*
C140.6378 (3)0.03113 (16)0.24858 (15)0.0408 (6)
H14A0.64930.05060.19840.049*
C150.6270 (3)0.17779 (16)0.28492 (18)0.0471 (7)
H15A0.69460.17630.23840.057*
H15B0.64720.19860.32500.057*
C160.5074 (2)0.24161 (15)0.27414 (14)0.0330 (6)
C170.2717 (3)0.45494 (17)0.01296 (14)0.0415 (7)
C180.1461 (3)0.50163 (19)0.02788 (14)0.0482 (7)
H18A0.08630.47470.05340.058*
C190.1064 (3)0.58758 (19)0.00594 (15)0.0450 (7)
H19A0.02100.61790.01700.054*
C200.1948 (3)0.62755 (17)−0.03244 (14)0.0387 (6)
C210.3209 (3)0.58215 (17)−0.04733 (15)0.0419 (6)
H21A0.38090.6091−0.07240.050*
C220.3581 (3)0.49691 (17)−0.02502 (15)0.0425 (7)
H22A0.44340.4668−0.03580.051*
C230.3127 (3)0.36227 (18)0.03879 (15)0.0576 (9)
H23A0.39770.33380.00790.069*
H23B0.25830.33280.03100.069*
C240.3091 (2)0.35461 (15)0.12153 (13)0.0327 (6)
C250.1422 (3)0.11229 (16)0.47574 (14)0.0380 (6)
C260.0397 (3)0.10565 (17)0.53565 (14)0.0422 (6)
H26A−0.02910.15470.55160.051*
C270.0379 (3)0.02725 (17)0.57209 (14)0.0413 (6)
H27A−0.03110.02390.61250.050*
C280.1390 (2)−0.04569 (16)0.54792 (14)0.0349 (6)
C290.2418 (3)−0.04044 (18)0.48871 (15)0.0414 (6)
H29A0.3102−0.08960.47240.050*
C300.2424 (3)0.03838 (18)0.45375 (15)0.0419 (6)
H30A0.31250.04170.41420.050*
C310.1436 (3)0.19656 (17)0.43415 (14)0.0458 (7)
H31A0.22460.20430.42720.055*
H31B0.08000.24340.46580.055*
C320.1205 (2)0.20377 (15)0.35757 (13)0.0291 (5)
C33−0.2574 (2)0.48110 (15)0.24444 (14)0.0308 (5)
C34−0.2146 (2)0.51905 (16)0.17483 (14)0.0369 (6)
H34A−0.17650.48480.13160.044*
C35−0.2266 (3)0.60524 (16)0.16765 (14)0.0400 (6)
H35A−0.19730.62870.12000.048*
C36−0.2821 (2)0.65779 (16)0.23092 (14)0.0367 (6)
C37−0.3248 (3)0.62160 (16)0.30103 (14)0.0400 (6)
H37A−0.36220.65600.34410.048*
C38−0.3121 (2)0.53431 (16)0.30741 (14)0.0373 (6)
H38A−0.34080.51080.35510.045*
C39−0.2452 (2)0.38659 (15)0.25102 (15)0.0375 (6)
H39A−0.29040.37480.30260.045*
H39B−0.28630.37440.21720.045*
C40−0.1139 (2)0.32540 (15)0.23301 (13)0.0303 (5)
C410.2356 (3)0.05071 (16)−0.04968 (13)0.0381 (6)
C420.3543 (3)−0.00084 (17)−0.04648 (14)0.0401 (6)
H42A0.41150.0256−0.04330.048*
C430.3896 (3)−0.08951 (17)−0.04784 (14)0.0433 (6)
H43A0.4698−0.1224−0.04600.052*
C440.3055 (3)−0.12956 (18)−0.05194 (16)0.0470 (7)
C450.1880 (3)−0.08015 (19)−0.05647 (16)0.0493 (7)
H45A0.1317−0.1069−0.06030.059*
C460.1535 (3)0.00887 (18)−0.05533 (14)0.0438 (7)
H46A0.07390.0415−0.05840.053*
C470.1944 (3)0.14797 (17)−0.04442 (14)0.0449 (7)
H47A0.11650.1723−0.05780.054*
H47B0.25760.1696−0.08080.054*
C480.1751 (3)0.17737 (15)0.03463 (14)0.0350 (6)
C490.2327 (2)0.58181 (15)0.32258 (14)0.0364 (6)
H49A0.16030.57580.35830.044*
C500.2504 (3)0.66216 (15)0.31305 (14)0.0381 (6)
H50A0.19080.70870.34200.046*
C510.3571 (2)0.67304 (15)0.26029 (15)0.0356 (6)
C520.4435 (2)0.60051 (16)0.22073 (16)0.0430 (7)
H52A0.51760.60430.18540.052*
C530.4191 (3)0.52275 (16)0.23395 (16)0.0415 (6)
H53A0.47860.47470.20720.050*
C540.4499 (3)0.8642 (2)0.1607 (2)0.0668 (10)
H54A0.49400.87780.11220.080*
C550.4411 (3)0.78141 (18)0.17384 (19)0.0564 (8)
H55A0.47870.74100.13500.068*
C560.3761 (3)0.75937 (16)0.24497 (17)0.0420 (7)
C570.3254 (3)0.82212 (18)0.30020 (18)0.0592 (9)
H57A0.28260.81010.34950.071*
C580.3392 (4)0.9033 (2)0.2810 (2)0.0715 (10)
H58A0.30350.94490.31890.086*
C590.1674 (3)−0.00571 (16)0.14551 (14)0.0382 (6)
H59A0.23990.00290.11200.046*
C600.1531 (3)−0.08665 (16)0.14932 (15)0.0407 (6)
H60A0.2148−0.13050.11810.049*
C610.0480 (2)−0.10279 (15)0.19916 (14)0.0351 (6)
C62−0.0423 (2)−0.03258 (16)0.24109 (15)0.0396 (6)
H62A−0.1164−0.03910.27440.047*
C63−0.0223 (2)0.04660 (16)0.23338 (15)0.0370 (6)
H63A−0.08480.09270.26150.044*
C640.1031 (4)−0.33921 (19)0.1736 (2)0.0719 (11)
H64A0.1558−0.38220.13850.086*
C650.1115 (4)−0.25666 (18)0.15800 (17)0.0617 (9)
H65A0.1674−0.24510.11320.074*
C660.0362 (3)−0.19106 (16)0.20950 (16)0.0417 (7)
C67−0.0466 (3)−0.21345 (19)0.2739 (2)0.0596 (9)
H67A−0.0998−0.17210.31040.072*
C68−0.0495 (3)−0.2978 (2)0.2833 (3)0.0740 (11)
H68A−0.1074−0.31090.32630.089*
O1W0.07774 (17)0.46117 (11)0.25536 (11)0.0393 (4)
H1WA0.034 (2)0.4394 (16)0.2422 (16)0.059*
H1WB0.045 (3)0.5134 (10)0.2533 (17)0.059*
O10.30329 (18)0.33594 (11)0.41748 (10)0.0445 (5)
O2W0.33238 (17)0.10872 (11)0.21403 (12)0.0406 (4)
H2WA0.379 (2)0.1269 (16)0.2276 (17)0.061*
H2WB0.360 (3)0.0565 (11)0.2138 (17)0.061*
O20.13434 (16)0.43730 (11)0.40659 (9)0.0384 (4)
O30.3315 (2)0.73205 (14)0.51087 (13)0.0660 (6)
H3B0.27360.77060.53670.057 (10)*
O3W0.5579 (2)0.76681 (14)0.49067 (13)0.0566 (5)
H3WA0.603 (3)0.736 (2)0.5157 (18)0.085*
H3WB0.502 (2)0.746 (2)0.495 (2)0.085*
O40.49884 (16)0.32022 (11)0.26571 (11)0.0469 (5)
O50.41618 (16)0.21614 (10)0.27630 (10)0.0398 (4)
O60.6197 (2)−0.16628 (11)0.35255 (11)0.0572 (6)
H6B0.5929−0.17450.39840.086*
O70.35297 (18)0.40041 (12)0.14693 (10)0.0463 (5)
O80.25908 (15)0.30193 (10)0.16424 (9)0.0306 (4)
O90.16217 (19)0.71234 (12)−0.05605 (12)0.0557 (5)
H9A0.09160.7266−0.06130.084*
O100.14216 (15)0.26635 (10)0.31474 (9)0.0294 (4)
O110.08199 (16)0.15084 (10)0.33586 (9)0.0370 (4)
O120.14175 (18)−0.12543 (11)0.58121 (10)0.0462 (5)
H12A0.0698−0.12540.60380.069*
O13−0.01952 (15)0.35251 (10)0.20624 (10)0.0381 (4)
O14−0.09706 (16)0.24565 (10)0.24352 (11)0.0426 (4)
O15−0.2924 (2)0.74313 (11)0.22082 (11)0.0532 (5)
H15C−0.31890.76660.26240.080*
O160.26326 (17)0.15156 (11)0.06384 (10)0.0407 (4)
O170.06975 (18)0.22670 (12)0.07132 (10)0.0480 (5)
O180.3439 (2)−0.21795 (13)−0.05134 (14)0.0743 (7)
H18B0.2876−0.2349−0.05480.111*

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Nd10.02896 (8)0.01707 (7)0.03149 (7)−0.00971 (5)−0.01188 (6)0.00237 (5)
Nd20.02733 (8)0.01603 (7)0.03255 (8)−0.00763 (5)−0.01066 (6)0.00014 (5)
N10.0364 (13)0.0231 (11)0.0473 (13)−0.0117 (10)−0.0151 (10)0.0010 (9)
N20.0659 (19)0.0310 (14)0.113 (2)−0.0255 (14)−0.0456 (18)0.0175 (16)
N30.0381 (13)0.0221 (10)0.0388 (12)−0.0111 (9)−0.0133 (10)0.0000 (9)
N40.084 (2)0.0321 (15)0.115 (3)−0.0280 (15)−0.069 (2)0.0194 (16)
C10.0357 (15)0.0368 (14)0.0301 (13)−0.0119 (12)−0.0107 (11)−0.0017 (11)
C20.0404 (17)0.0411 (16)0.0478 (16)−0.0082 (13)−0.0062 (13)−0.0148 (13)
C30.0367 (16)0.0538 (18)0.0545 (18)−0.0175 (14)−0.0003 (14)−0.0099 (14)
C40.0382 (16)0.0398 (16)0.0551 (17)−0.0167 (13)−0.0131 (14)−0.0027 (13)
C50.0406 (17)0.0355 (15)0.0563 (18)−0.0074 (13)−0.0033 (14)−0.0150 (13)
C60.0336 (15)0.0449 (16)0.0494 (16)−0.0149 (13)−0.0026 (13)−0.0106 (13)
C70.0505 (17)0.0384 (15)0.0335 (14)−0.0184 (13)−0.0109 (12)0.0001 (11)
C80.0436 (16)0.0290 (14)0.0335 (13)−0.0201 (13)−0.0088 (12)0.0022 (11)
C90.0255 (14)0.0283 (13)0.0579 (17)−0.0037 (11)−0.0188 (12)−0.0004 (12)
C100.0608 (19)0.0304 (15)0.0484 (17)−0.0046 (13)−0.0250 (15)−0.0096 (12)
C110.066 (2)0.0367 (16)0.0339 (14)−0.0104 (14)−0.0165 (14)−0.0007 (12)
C120.0429 (16)0.0258 (13)0.0423 (15)−0.0101 (12)−0.0140 (12)0.0015 (11)
C130.0577 (19)0.0342 (15)0.0361 (14)−0.0133 (13)−0.0146 (13)−0.0068 (11)
C140.0483 (17)0.0340 (15)0.0379 (15)−0.0109 (13)−0.0131 (13)0.0040 (12)
C150.0371 (16)0.0281 (14)0.082 (2)−0.0089 (12)−0.0286 (15)0.0059 (14)
C160.0327 (14)0.0267 (13)0.0400 (14)−0.0078 (11)−0.0122 (11)−0.0021 (11)
C170.069 (2)0.0403 (15)0.0274 (13)−0.0289 (15)−0.0194 (13)0.0045 (11)
C180.068 (2)0.060 (2)0.0315 (14)−0.0443 (18)−0.0107 (14)0.0042 (13)
C190.0449 (17)0.0550 (18)0.0403 (15)−0.0203 (15)−0.0125 (13)−0.0073 (13)
C200.0484 (17)0.0359 (15)0.0420 (15)−0.0182 (13)−0.0231 (13)0.0027 (12)
C210.0488 (18)0.0377 (15)0.0485 (16)−0.0251 (14)−0.0182 (13)0.0097 (12)
C220.0488 (17)0.0375 (15)0.0472 (16)−0.0164 (14)−0.0210 (14)0.0058 (12)
C230.111 (3)0.0376 (16)0.0385 (16)−0.0399 (18)−0.0268 (17)0.0067 (13)
C240.0428 (15)0.0255 (13)0.0308 (13)−0.0129 (12)−0.0104 (12)0.0024 (10)
C250.0587 (18)0.0351 (15)0.0343 (14)−0.0269 (14)−0.0236 (13)0.0098 (11)
C260.0539 (18)0.0334 (14)0.0403 (15)−0.0115 (13)−0.0182 (14)0.0026 (12)
C270.0473 (17)0.0431 (16)0.0347 (14)−0.0202 (14)−0.0093 (13)0.0060 (12)
C280.0434 (16)0.0323 (14)0.0364 (14)−0.0189 (13)−0.0170 (12)0.0080 (11)
C290.0411 (16)0.0428 (16)0.0416 (15)−0.0149 (13)−0.0138 (13)0.0053 (12)
C300.0469 (17)0.0485 (17)0.0367 (15)−0.0269 (15)−0.0117 (13)0.0101 (12)
C310.075 (2)0.0388 (16)0.0403 (15)−0.0341 (15)−0.0263 (15)0.0096 (12)
C320.0314 (14)0.0226 (12)0.0337 (13)−0.0107 (11)−0.0085 (11)0.0025 (10)
C330.0236 (13)0.0245 (12)0.0432 (14)−0.0033 (10)−0.0118 (11)−0.0026 (11)
C340.0395 (15)0.0308 (14)0.0366 (14)−0.0051 (12)−0.0091 (12)−0.0086 (11)
C350.0500 (17)0.0358 (15)0.0316 (14)−0.0139 (13)−0.0089 (12)0.0027 (11)
C360.0415 (16)0.0270 (13)0.0443 (15)−0.0098 (12)−0.0169 (13)−0.0017 (11)
C370.0493 (17)0.0309 (14)0.0358 (14)−0.0048 (13)−0.0122 (13)−0.0091 (11)
C380.0384 (15)0.0326 (14)0.0348 (14)−0.0063 (12)−0.0080 (12)0.0010 (11)
C390.0292 (14)0.0273 (13)0.0533 (16)−0.0059 (11)−0.0107 (12)−0.0024 (12)
C400.0320 (14)0.0223 (13)0.0393 (14)−0.0078 (11)−0.0141 (11)−0.0027 (10)
C410.0501 (17)0.0341 (14)0.0290 (13)−0.0130 (13)−0.0092 (12)−0.0036 (11)
C420.0450 (17)0.0414 (16)0.0382 (15)−0.0220 (14)−0.0086 (12)−0.0016 (12)
C430.0438 (17)0.0376 (16)0.0446 (16)−0.0101 (13)−0.0108 (13)0.0013 (12)
C440.056 (2)0.0351 (16)0.0508 (17)−0.0201 (14)−0.0102 (14)−0.0015 (13)
C450.055 (2)0.0476 (18)0.0532 (18)−0.0263 (16)−0.0138 (15)−0.0044 (14)
C460.0430 (17)0.0467 (17)0.0403 (15)−0.0116 (14)−0.0102 (13)−0.0076 (12)
C470.0617 (19)0.0361 (15)0.0345 (14)−0.0120 (14)−0.0143 (14)0.0001 (12)
C480.0498 (17)0.0210 (13)0.0355 (14)−0.0146 (12)−0.0114 (13)0.0019 (11)
C490.0390 (15)0.0280 (14)0.0419 (15)−0.0118 (12)−0.0104 (12)0.0011 (11)
C500.0468 (17)0.0218 (13)0.0450 (15)−0.0084 (12)−0.0142 (13)−0.0029 (11)
C510.0394 (15)0.0223 (13)0.0528 (16)−0.0132 (12)−0.0222 (13)0.0057 (11)
C520.0292 (15)0.0298 (14)0.0679 (19)−0.0121 (12)−0.0095 (13)0.0031 (13)
C530.0362 (16)0.0236 (13)0.0624 (18)−0.0101 (12)−0.0089 (14)−0.0048 (12)
C540.052 (2)0.0389 (19)0.104 (3)−0.0221 (16)−0.0156 (19)0.0216 (19)
C550.0459 (18)0.0321 (16)0.082 (2)−0.0153 (14)−0.0042 (16)0.0023 (15)
C560.0418 (16)0.0254 (14)0.0667 (19)−0.0128 (12)−0.0265 (15)0.0052 (13)
C570.093 (3)0.0367 (17)0.062 (2)−0.0328 (17)−0.0308 (19)0.0038 (14)
C580.108 (3)0.0358 (18)0.093 (3)−0.032 (2)−0.049 (2)−0.0025 (18)
C590.0447 (16)0.0278 (14)0.0405 (15)−0.0140 (12)−0.0083 (13)0.0024 (11)
C600.0547 (18)0.0236 (13)0.0418 (15)−0.0085 (13)−0.0142 (13)−0.0035 (11)
C610.0463 (16)0.0247 (13)0.0460 (15)−0.0146 (12)−0.0280 (13)0.0060 (11)
C620.0365 (15)0.0310 (14)0.0545 (17)−0.0160 (12)−0.0136 (13)0.0039 (12)
C630.0364 (15)0.0247 (13)0.0501 (16)−0.0091 (12)−0.0118 (13)−0.0048 (11)
C640.136 (4)0.0330 (17)0.073 (2)−0.028 (2)−0.066 (3)0.0020 (16)
C650.116 (3)0.0343 (17)0.0529 (18)−0.0323 (18)−0.0421 (19)0.0052 (14)
C660.0543 (18)0.0262 (14)0.0615 (18)−0.0180 (13)−0.0373 (15)0.0084 (13)
C670.0435 (18)0.0326 (16)0.103 (3)−0.0135 (14)−0.0239 (18)0.0126 (16)
C680.050 (2)0.0388 (19)0.141 (4)−0.0242 (17)−0.038 (2)0.027 (2)
O1W0.0440 (12)0.0192 (9)0.0619 (12)−0.0072 (8)−0.0286 (10)0.0002 (9)
O10.0541 (13)0.0363 (11)0.0409 (10)−0.0022 (9)−0.0219 (9)−0.0056 (8)
O2W0.0381 (11)0.0217 (9)0.0681 (13)−0.0072 (8)−0.0264 (9)0.0000 (9)
O20.0369 (10)0.0406 (10)0.0386 (10)−0.0120 (9)−0.0122 (8)−0.0012 (8)
O30.0504 (14)0.0431 (12)0.1041 (18)−0.0248 (11)−0.0063 (13)−0.0148 (13)
O3W0.0596 (15)0.0539 (14)0.0622 (14)−0.0233 (12)−0.0267 (12)0.0194 (10)
O40.0361 (11)0.0234 (10)0.0840 (14)−0.0116 (8)−0.0223 (10)0.0096 (9)
O50.0338 (10)0.0245 (9)0.0676 (12)−0.0076 (8)−0.0240 (9)−0.0043 (8)
O60.0937 (17)0.0321 (11)0.0460 (11)−0.0266 (11)−0.0135 (11)0.0007 (9)
O70.0681 (13)0.0516 (12)0.0371 (10)−0.0444 (11)−0.0149 (9)0.0063 (8)
O80.0360 (10)0.0230 (8)0.0345 (9)−0.0143 (8)−0.0084 (8)0.0035 (7)
O90.0591 (14)0.0370 (11)0.0821 (15)−0.0156 (10)−0.0386 (12)0.0092 (10)
O100.0338 (10)0.0220 (8)0.0348 (9)−0.0132 (7)−0.0099 (7)0.0045 (7)
O110.0513 (11)0.0341 (10)0.0368 (9)−0.0265 (9)−0.0169 (8)0.0075 (8)
O120.0506 (12)0.0342 (10)0.0549 (12)−0.0208 (9)−0.0137 (9)0.0130 (9)
O130.0274 (10)0.0226 (9)0.0656 (12)−0.0073 (8)−0.0146 (9)−0.0041 (8)
O140.0317 (10)0.0221 (9)0.0688 (13)−0.0078 (8)−0.0090 (9)0.0015 (8)
O150.0797 (15)0.0260 (10)0.0565 (12)−0.0175 (10)−0.0229 (11)0.0009 (9)
O160.0387 (11)0.0405 (11)0.0439 (10)−0.0121 (9)−0.0120 (9)−0.0053 (8)
O170.0501 (13)0.0438 (11)0.0433 (11)0.0028 (10)−0.0203 (10)−0.0081 (9)
O180.0785 (17)0.0333 (12)0.116 (2)−0.0211 (12)−0.0315 (15)−0.0007 (12)

Geometric parameters (Å, °)

Nd1—O42.4611 (17)C28—O121.376 (3)
Nd1—O52.4624 (16)C28—C291.377 (4)
Nd1—O102.4666 (15)C29—C301.379 (4)
Nd1—O1W2.4820 (16)C29—H29A0.9300
Nd1—O22.4829 (17)C30—H30A0.9300
Nd1—O72.5033 (17)C31—C321.508 (3)
Nd1—O12.5724 (16)C31—H31A0.9700
Nd1—O82.6104 (15)C31—H31B0.9700
Nd1—N12.6326 (19)C32—O111.251 (3)
Nd1—C162.816 (2)C32—O101.269 (3)
Nd1—C82.899 (2)C33—C381.385 (3)
Nd1—C242.921 (2)C33—C341.387 (3)
Nd2—O82.4179 (15)C33—C391.501 (3)
Nd2—O142.4506 (17)C34—C351.367 (3)
Nd2—O132.4640 (16)C34—H34A0.9300
Nd2—O2W2.4793 (16)C35—C361.383 (3)
Nd2—O162.4978 (17)C35—H35A0.9300
Nd2—O172.5552 (17)C36—O151.359 (3)
Nd2—O102.5845 (15)C36—C371.381 (4)
Nd2—O112.6236 (16)C37—C381.383 (3)
Nd2—N32.6545 (18)C37—H37A0.9300
Nd2—C402.838 (2)C38—H38A0.9300
Nd2—C482.899 (2)C39—C401.498 (3)
Nd2—C322.976 (2)C39—H39A0.9700
N1—C491.330 (3)C39—H39B0.9700
N1—C531.332 (3)C40—O141.257 (3)
N2—C581.313 (4)C40—O131.269 (3)
N2—C541.329 (4)C41—C461.388 (4)
N3—C591.330 (3)C41—C421.391 (4)
N3—C631.337 (3)C41—C471.509 (3)
N4—C641.322 (5)C42—C431.373 (4)
N4—C681.328 (5)C42—H42A0.9300
C1—C21.378 (4)C43—C441.379 (4)
C1—C61.387 (3)C43—H43A0.9300
C1—C71.513 (3)C44—O181.367 (3)
C2—C31.384 (4)C44—C451.377 (4)
C2—H2A0.9300C45—C461.379 (4)
C3—C41.369 (4)C45—H45A0.9300
C3—H3A0.9300C46—H46A0.9300
C4—C51.372 (4)C47—C481.515 (3)
C4—O31.379 (3)C47—H47A0.9700
C5—C61.374 (4)C47—H47B0.9700
C5—H5A0.9300C48—O161.248 (3)
C6—H6A0.9300C48—O171.262 (3)
C7—C81.508 (3)C49—C501.383 (3)
C7—H7A0.9700C49—H49A0.9300
C7—H7B0.9700C50—C511.382 (4)
C8—O21.255 (3)C50—H50A0.9300
C8—O11.262 (3)C51—C521.384 (4)
C9—C101.371 (4)C51—C561.486 (3)
C9—C141.392 (3)C52—C531.376 (3)
C9—C151.501 (3)C52—H52A0.9300
C10—C111.382 (4)C53—H53A0.9300
C10—H10A0.9300C54—C551.383 (4)
C11—C121.369 (3)C54—H54A0.9300
C11—H11A0.9300C55—C561.378 (4)
C12—O61.370 (3)C55—H55A0.9300
C12—C131.381 (3)C56—C571.380 (4)
C13—C141.363 (3)C57—C581.386 (4)
C13—H13A0.9300C57—H57A0.9300
C14—H14A0.9300C58—H58A0.9300
C15—C161.509 (3)C59—C601.381 (3)
C15—H15A0.9700C59—H59A0.9300
C15—H15B0.9700C60—C611.380 (4)
C16—O41.254 (3)C60—H60A0.9300
C16—O51.262 (3)C61—C621.391 (4)
C17—C181.377 (4)C61—C661.483 (3)
C17—C221.382 (4)C62—C631.377 (3)
C17—C231.505 (4)C62—H62A0.9300
C18—C191.387 (4)C63—H63A0.9300
C18—H18A0.9300C64—C651.380 (4)
C19—C201.380 (4)C64—H64A0.9300
C19—H19A0.9300C65—C661.386 (4)
C20—O91.373 (3)C65—H65A0.9300
C20—C211.378 (4)C66—C671.386 (4)
C21—C221.376 (3)C67—C681.383 (4)
C21—H21A0.9300C67—H67A0.9300
C22—H22A0.9300C68—H68A0.9300
C23—C241.509 (3)O1W—H1WA0.81 (2)
C23—H23A0.9700O1W—H1WB0.82 (2)
C23—H23B0.9700O2W—H2WA0.82 (2)
C24—O71.238 (3)O2W—H2WB0.81 (2)
C24—O81.269 (3)O3—H3B0.8200
C25—C301.376 (4)O3W—H3WA0.82 (2)
C25—C261.388 (4)O3W—H3WB0.82 (2)
C25—C311.506 (3)O6—H6B0.8200
C26—C271.386 (3)O9—H9A0.8200
C26—H26A0.9300O12—H12A0.8200
C27—C281.377 (4)O15—H15C0.8200
C27—H27A0.9300O18—H18B0.8200
O4—Nd1—O552.77 (5)C19—C18—H18A119.0
O4—Nd1—O10125.18 (5)C20—C19—C18119.2 (3)
O5—Nd1—O1072.80 (5)C20—C19—H19A120.4
O4—Nd1—O1W151.17 (6)C18—C19—H19A120.4
O5—Nd1—O1W144.97 (5)O9—C20—C21117.9 (2)
O10—Nd1—O1W79.96 (5)O9—C20—C19122.4 (3)
O4—Nd1—O2116.30 (6)C21—C20—C19119.7 (2)
O5—Nd1—O2123.58 (6)C22—C21—C20119.9 (3)
O10—Nd1—O286.53 (5)C22—C21—H21A120.0
O1W—Nd1—O275.10 (6)C20—C21—H21A120.0
O4—Nd1—O777.79 (6)C21—C22—C17121.6 (3)
O5—Nd1—O795.05 (6)C21—C22—H22A119.2
O10—Nd1—O7116.73 (5)C17—C22—H22A119.2
O1W—Nd1—O777.80 (7)C17—C23—C24112.3 (2)
O2—Nd1—O7140.21 (6)C17—C23—H23A109.1
O4—Nd1—O173.13 (6)C24—C23—H23A109.1
O5—Nd1—O176.34 (6)C17—C23—H23B109.1
O10—Nd1—O189.72 (5)C24—C23—H23B109.1
O1W—Nd1—O1125.79 (6)H23A—C23—H23B107.9
O2—Nd1—O151.08 (6)O7—C24—O8121.1 (2)
O7—Nd1—O1148.77 (6)O7—C24—C23119.8 (2)
O4—Nd1—O8102.01 (6)O8—C24—C23119.1 (2)
O5—Nd1—O875.76 (5)O7—C24—Nd158.32 (12)
O10—Nd1—O866.52 (5)O8—C24—Nd163.32 (12)
O1W—Nd1—O873.40 (5)C23—C24—Nd1171.22 (19)
O2—Nd1—O8141.38 (5)C30—C25—C26117.8 (2)
O7—Nd1—O850.48 (5)C30—C25—C31120.5 (3)
O1—Nd1—O8147.63 (5)C26—C25—C31121.7 (3)
O4—Nd1—N176.87 (6)C27—C26—C25121.2 (3)
O5—Nd1—N1129.58 (6)C27—C26—H26A119.4
O10—Nd1—N1155.81 (6)C25—C26—H26A119.4
O1W—Nd1—N182.04 (6)C28—C27—C26119.5 (2)
O2—Nd1—N173.28 (6)C28—C27—H27A120.3
O7—Nd1—N174.58 (6)C26—C27—H27A120.3
O1—Nd1—N187.81 (6)O12—C28—C29117.8 (2)
O8—Nd1—N1122.92 (5)O12—C28—C27122.0 (2)
O4—Nd1—C1626.40 (6)C29—C28—C27120.2 (2)
O5—Nd1—C1626.59 (6)C28—C29—C30119.4 (3)
O10—Nd1—C1698.80 (6)C28—C29—H29A120.3
O1W—Nd1—C16163.55 (7)C30—C29—H29A120.3
O2—Nd1—C16121.30 (6)C25—C30—C29121.9 (3)
O7—Nd1—C1688.36 (7)C25—C30—H30A119.1
O1—Nd1—C1670.42 (6)C29—C30—H30A119.1
O8—Nd1—C1690.98 (6)C25—C31—C32114.9 (2)
N1—Nd1—C16102.99 (7)C25—C31—H31A108.5
O4—Nd1—C893.67 (7)C32—C31—H31A108.5
O5—Nd1—C8101.18 (7)C25—C31—H31B108.5
O10—Nd1—C890.43 (6)C32—C31—H31B108.5
O1W—Nd1—C8100.61 (7)H31A—C31—H31B107.5
O2—Nd1—C825.51 (6)O11—C32—O10120.3 (2)
O7—Nd1—C8151.62 (6)O11—C32—C31122.4 (2)
O1—Nd1—C825.81 (6)O10—C32—C31117.2 (2)
O8—Nd1—C8156.75 (6)O11—C32—Nd261.64 (12)
N1—Nd1—C877.14 (6)O10—C32—Nd259.91 (11)
C16—Nd1—C895.80 (7)C31—C32—Nd2168.17 (18)
O4—Nd1—C2491.45 (7)C38—C33—C34117.0 (2)
O5—Nd1—C2487.01 (6)C38—C33—C39121.6 (2)
O10—Nd1—C2491.85 (6)C34—C33—C39121.4 (2)
O1W—Nd1—C2472.08 (7)C35—C34—C33122.1 (2)
O2—Nd1—C24146.91 (6)C35—C34—H34A118.9
O7—Nd1—C2424.89 (6)C33—C34—H34A118.9
O1—Nd1—C24162.01 (7)C34—C35—C36120.3 (2)
O8—Nd1—C2425.74 (6)C34—C35—H35A119.9
N1—Nd1—C2497.85 (6)C36—C35—H35A119.9
C16—Nd1—C2491.63 (7)O15—C36—C37123.1 (2)
C8—Nd1—C24171.81 (7)O15—C36—C35118.1 (2)
O8—Nd2—O14127.17 (5)C37—C36—C35118.8 (2)
O8—Nd2—O1374.96 (5)C36—C37—C38120.2 (2)
O14—Nd2—O1352.73 (5)C36—C37—H37A119.9
O8—Nd2—O2W78.76 (6)C38—C37—H37A119.9
O14—Nd2—O2W144.15 (6)C37—C38—C33121.5 (2)
O13—Nd2—O2W147.27 (5)C37—C38—H38A119.3
O8—Nd2—O1681.88 (5)C33—C38—H38A119.3
O14—Nd2—O16126.32 (6)C40—C39—C33116.0 (2)
O13—Nd2—O16118.12 (6)C40—C39—H39A108.3
O2W—Nd2—O1676.34 (6)C33—C39—H39A108.3
O8—Nd2—O1797.95 (6)C40—C39—H39B108.3
O14—Nd2—O1778.44 (6)C33—C39—H39B108.3
O13—Nd2—O1776.46 (6)H39A—C39—H39B107.4
O2W—Nd2—O17126.81 (6)O14—C40—O13119.5 (2)
O16—Nd2—O1750.94 (6)O14—C40—C39119.3 (2)
O8—Nd2—O1067.63 (5)O13—C40—C39121.2 (2)
O14—Nd2—O1090.57 (5)O14—C40—Nd259.44 (12)
O13—Nd2—O1075.76 (5)O13—C40—Nd260.09 (12)
O2W—Nd2—O1076.42 (6)C39—C40—Nd2177.45 (16)
O16—Nd2—O10142.31 (5)C46—C41—C42117.2 (2)
O17—Nd2—O10151.23 (5)C46—C41—C47120.7 (3)
O8—Nd2—O11114.99 (5)C42—C41—C47122.1 (2)
O14—Nd2—O1173.64 (6)C43—C42—C41122.0 (2)
O13—Nd2—O11101.41 (6)C43—C42—H42A119.0
O2W—Nd2—O1172.54 (6)C41—C42—H42A119.0
O16—Nd2—O11140.16 (6)C42—C43—C44119.6 (3)
O17—Nd2—O11145.48 (6)C42—C43—H43A120.2
O10—Nd2—O1149.63 (5)C44—C43—H43A120.2
O8—Nd2—N3155.81 (6)O18—C44—C45122.9 (3)
O14—Nd2—N375.75 (6)O18—C44—C43117.5 (3)
O13—Nd2—N3125.68 (6)C45—C44—C43119.6 (3)
O2W—Nd2—N384.93 (6)C44—C45—C46120.3 (3)
O16—Nd2—N376.96 (6)C44—C45—H45A119.8
O17—Nd2—N377.67 (6)C46—C45—H45A119.8
O10—Nd2—N3125.60 (5)C45—C46—C41121.2 (3)
O11—Nd2—N376.11 (5)C45—C46—H46A119.4
O8—Nd2—C40101.29 (6)C41—C46—H46A119.4
O14—Nd2—C4026.21 (6)C41—C47—C48112.0 (2)
O13—Nd2—C4026.52 (6)C41—C47—H47A109.2
O2W—Nd2—C40157.53 (7)C48—C47—H47A109.2
O16—Nd2—C40126.09 (6)C41—C47—H47B109.2
O17—Nd2—C4075.62 (6)C48—C47—H47B109.2
O10—Nd2—C4082.81 (6)H47A—C47—H47B107.9
O11—Nd2—C4087.53 (6)O16—C48—O17120.0 (2)
N3—Nd2—C40100.59 (6)O16—C48—C47119.8 (2)
O8—Nd2—C4892.04 (6)O17—C48—C47120.2 (2)
O14—Nd2—C48101.96 (7)O16—C48—Nd259.05 (13)
O13—Nd2—C4899.02 (7)O17—C48—Nd261.72 (12)
O2W—Nd2—C48101.08 (7)C47—C48—Nd2170.41 (17)
O16—Nd2—C4825.36 (6)N1—C49—C50123.1 (2)
O17—Nd2—C4825.78 (6)N1—C49—H49A118.5
O10—Nd2—C48159.65 (6)C50—C49—H49A118.5
O11—Nd2—C48149.50 (6)C51—C50—C49119.7 (2)
N3—Nd2—C4873.60 (6)C51—C50—H50A120.1
C40—Nd2—C48101.38 (7)C49—C50—H50A120.1
O8—Nd2—C3290.62 (6)C50—C51—C52117.0 (2)
O14—Nd2—C3284.08 (6)C50—C51—C56121.4 (2)
O13—Nd2—C3291.06 (6)C52—C51—C56121.5 (2)
O2W—Nd2—C3269.93 (7)C53—C52—C51119.6 (2)
O16—Nd2—C32146.25 (6)C53—C52—H52A120.2
O17—Nd2—C32162.35 (6)C51—C52—H52A120.2
O10—Nd2—C3225.13 (5)N1—C53—C52123.4 (2)
O11—Nd2—C3224.82 (5)N1—C53—H53A118.3
N3—Nd2—C32100.48 (6)C52—C53—H53A118.3
C40—Nd2—C3287.62 (6)N2—C54—C55123.9 (3)
C48—Nd2—C32169.92 (7)N2—C54—H54A118.0
C49—N1—C53117.1 (2)C55—C54—H54A118.0
C49—N1—Nd1124.12 (16)C56—C55—C54119.4 (3)
C53—N1—Nd1118.35 (16)C56—C55—H55A120.3
C58—N2—C54116.0 (3)C54—C55—H55A120.3
C59—N3—C63116.8 (2)C55—C56—C57117.0 (3)
C59—N3—Nd2121.34 (16)C55—C56—C51121.2 (3)
C63—N3—Nd2121.34 (15)C57—C56—C51121.7 (3)
C64—N4—C68115.9 (3)C56—C57—C58119.0 (3)
C2—C1—C6117.6 (2)C56—C57—H57A120.5
C2—C1—C7122.0 (2)C58—C57—H57A120.5
C6—C1—C7120.4 (2)N2—C58—C57124.6 (3)
C1—C2—C3121.5 (3)N2—C58—H58A117.7
C1—C2—H2A119.3C57—C58—H58A117.7
C3—C2—H2A119.3N3—C59—C60123.2 (2)
C4—C3—C2119.7 (3)N3—C59—H59A118.4
C4—C3—H3A120.1C60—C59—H59A118.4
C2—C3—H3A120.1C61—C60—C59120.4 (2)
C3—C4—C5119.8 (3)C61—C60—H60A119.8
C3—C4—O3118.5 (3)C59—C60—H60A119.8
C5—C4—O3121.7 (3)C60—C61—C62116.1 (2)
C4—C5—C6120.2 (3)C60—C61—C66121.3 (2)
C4—C5—H5A119.9C62—C61—C66122.5 (2)
C6—C5—H5A119.9C63—C62—C61120.1 (2)
C5—C6—C1121.2 (3)C63—C62—H62A119.9
C5—C6—H6A119.4C61—C62—H62A119.9
C1—C6—H6A119.4N3—C63—C62123.3 (2)
C8—C7—C1111.7 (2)N3—C63—H63A118.4
C8—C7—H7A109.3C62—C63—H63A118.4
C1—C7—H7A109.3N4—C64—C65124.3 (3)
C8—C7—H7B109.3N4—C64—H64A117.9
C1—C7—H7B109.3C65—C64—H64A117.9
H7A—C7—H7B107.9C64—C65—C66119.7 (3)
O2—C8—O1120.1 (2)C64—C65—H65A120.2
O2—C8—C7119.6 (2)C66—C65—H65A120.2
O1—C8—C7120.3 (2)C67—C66—C65116.4 (3)
O2—C8—Nd158.40 (12)C67—C66—C61121.3 (3)
O1—C8—Nd162.51 (12)C65—C66—C61122.3 (3)
C7—C8—Nd1168.90 (16)C68—C67—C66119.4 (3)
C10—C9—C14117.0 (2)C68—C67—H67A120.3
C10—C9—C15122.1 (2)C66—C67—H67A120.3
C14—C9—C15120.9 (2)N4—C68—C67124.3 (4)
C9—C10—C11122.2 (2)N4—C68—H68A117.9
C9—C10—H10A118.9C67—C68—H68A117.9
C11—C10—H10A118.9Nd1—O1W—H1WA118.6 (19)
C12—C11—C10119.6 (2)Nd1—O1W—H1WB135.0 (19)
C12—C11—H11A120.2H1WA—O1W—H1WB106 (2)
C10—C11—H11A120.2C8—O1—Nd191.69 (14)
C11—C12—O6123.2 (2)Nd2—O2W—H2WA122.1 (19)
C11—C12—C13119.3 (2)Nd2—O2W—H2WB130 (2)
O6—C12—C13117.5 (2)H2WA—O2W—H2WB108 (2)
C14—C13—C12120.3 (2)C8—O2—Nd196.09 (15)
C14—C13—H13A119.8C4—O3—H3B109.5
C12—C13—H13A119.8H3WA—O3W—H3WB106 (2)
C13—C14—C9121.5 (2)C16—O4—Nd192.81 (14)
C13—C14—H14A119.2C16—O5—Nd192.54 (14)
C9—C14—H14A119.2C12—O6—H6B109.5
C9—C15—C16115.3 (2)C24—O7—Nd196.79 (14)
C9—C15—H15A108.4C24—O8—Nd2153.48 (15)
C16—C15—H15A108.4C24—O8—Nd190.94 (13)
C9—C15—H15B108.4Nd2—O8—Nd1113.30 (6)
C16—C15—H15B108.4C20—O9—H9A109.5
H15A—C15—H15B107.5C32—O10—Nd1143.18 (14)
O4—C16—O5120.9 (2)C32—O10—Nd294.95 (13)
O4—C16—C15118.9 (2)Nd1—O10—Nd2112.55 (6)
O5—C16—C15120.1 (2)C32—O11—Nd293.55 (13)
O4—C16—Nd160.79 (13)C28—O12—H12A109.5
O5—C16—Nd160.87 (12)C40—O13—Nd293.39 (13)
C15—C16—Nd1168.94 (19)C40—O14—Nd294.34 (14)
C18—C17—C22117.5 (3)C36—O15—H15C109.5
C18—C17—C23121.0 (3)C48—O16—Nd295.59 (15)
C22—C17—C23121.4 (3)C48—O17—Nd292.50 (14)
C17—C18—C19121.9 (3)C44—O18—H18B109.5
C17—C18—H18A119.0
O4—Nd1—N1—C49−148.29 (19)O14—Nd2—C48—O16−165.18 (13)
O5—Nd1—N1—C49−145.32 (17)O13—Nd2—C48—O16141.20 (14)
O10—Nd1—N1—C499.3 (3)O2W—Nd2—C48—O16−12.84 (15)
O1W—Nd1—N1—C4951.50 (18)O17—Nd2—C48—O16170.3 (2)
O2—Nd1—N1—C49−25.26 (18)O10—Nd2—C48—O1667.9 (2)
O7—Nd1—N1—C49130.97 (19)O11—Nd2—C48—O16−87.18 (19)
O1—Nd1—N1—C49−75.10 (19)N3—Nd2—C48—O16−94.13 (14)
O8—Nd1—N1—C49115.77 (18)C40—Nd2—C48—O16168.05 (14)
C16—Nd1—N1—C49−144.43 (18)C32—Nd2—C48—O16−39.1 (4)
C8—Nd1—N1—C49−51.35 (19)O8—Nd2—C48—O17−104.16 (15)
C24—Nd1—N1—C49122.06 (19)O14—Nd2—C48—O1724.56 (15)
O4—Nd1—N1—C5339.24 (18)O13—Nd2—C48—O17−29.06 (15)
O5—Nd1—N1—C5342.2 (2)O2W—Nd2—C48—O17176.90 (14)
O10—Nd1—N1—C53−163.16 (16)O16—Nd2—C48—O17−170.3 (2)
O1W—Nd1—N1—C53−120.97 (19)O10—Nd2—C48—O17−102.3 (2)
O2—Nd1—N1—C53162.27 (19)O11—Nd2—C48—O17102.57 (17)
O7—Nd1—N1—C53−41.51 (18)N3—Nd2—C48—O1795.61 (15)
O1—Nd1—N1—C53112.43 (18)C40—Nd2—C48—O17−2.21 (16)
O8—Nd1—N1—C53−56.71 (19)C32—Nd2—C48—O17150.7 (3)
C16—Nd1—N1—C5343.09 (19)O8—Nd2—C48—C47151.8 (12)
C8—Nd1—N1—C53136.17 (19)O14—Nd2—C48—C47−79.5 (12)
C24—Nd1—N1—C53−50.42 (18)O13—Nd2—C48—C47−133.1 (12)
O8—Nd2—N3—C590.7 (3)O2W—Nd2—C48—C4772.9 (12)
O14—Nd2—N3—C59163.59 (19)O16—Nd2—C48—C4785.7 (12)
O13—Nd2—N3—C59145.70 (17)O17—Nd2—C48—C47−104.0 (12)
O2W—Nd2—N3—C59−46.85 (18)O10—Nd2—C48—C47153.7 (11)
O16—Nd2—N3—C5930.27 (17)O11—Nd2—C48—C47−1.4 (13)
O17—Nd2—N3—C5982.57 (18)N3—Nd2—C48—C47−8.4 (12)
O10—Nd2—N3—C59−116.15 (17)C40—Nd2—C48—C47−106.2 (12)
O11—Nd2—N3—C59−120.09 (18)C32—Nd2—C48—C4746.6 (14)
C40—Nd2—N3—C59155.15 (18)C53—N1—C49—C501.8 (4)
C48—Nd2—N3—C5956.28 (18)Nd1—N1—C49—C50−170.76 (18)
C32—Nd2—N3—C59−115.33 (18)N1—C49—C50—C510.2 (4)
O8—Nd2—N3—C63171.95 (15)C49—C50—C51—C52−1.8 (4)
O14—Nd2—N3—C63−25.13 (17)C49—C50—C51—C56176.3 (2)
O13—Nd2—N3—C63−43.03 (19)C50—C51—C52—C531.4 (4)
O2W—Nd2—N3—C63124.42 (18)C56—C51—C52—C53−176.6 (2)
O16—Nd2—N3—C63−158.45 (18)C49—N1—C53—C52−2.2 (4)
O17—Nd2—N3—C63−106.15 (18)Nd1—N1—C53—C52170.8 (2)
O10—Nd2—N3—C6355.12 (19)C51—C52—C53—N10.6 (4)
O11—Nd2—N3—C6351.18 (17)C58—N2—C54—C550.9 (5)
C40—Nd2—N3—C63−33.58 (18)N2—C54—C55—C560.2 (5)
C48—Nd2—N3—C63−132.45 (19)C54—C55—C56—C57−1.5 (4)
C32—Nd2—N3—C6355.94 (18)C54—C55—C56—C51176.0 (3)
C6—C1—C2—C3−1.7 (4)C50—C51—C56—C55−148.1 (3)
C7—C1—C2—C3−179.1 (2)C52—C51—C56—C5529.8 (4)
C1—C2—C3—C41.2 (4)C50—C51—C56—C5729.3 (4)
C2—C3—C4—C50.9 (4)C52—C51—C56—C57−152.7 (3)
C2—C3—C4—O3−179.6 (3)C55—C56—C57—C581.8 (4)
C3—C4—C5—C6−2.4 (4)C51—C56—C57—C58−175.7 (3)
O3—C4—C5—C6178.2 (3)C54—N2—C58—C57−0.6 (5)
C4—C5—C6—C11.8 (4)C56—C57—C58—N2−0.8 (5)
C2—C1—C6—C50.2 (4)C63—N3—C59—C60−2.0 (4)
C7—C1—C6—C5177.7 (2)Nd2—N3—C59—C60169.66 (18)
C2—C1—C7—C8−49.4 (3)N3—C59—C60—C61−1.0 (4)
C6—C1—C7—C8133.2 (3)C59—C60—C61—C623.0 (4)
C1—C7—C8—O2−77.0 (3)C59—C60—C61—C66−174.1 (2)
C1—C7—C8—O1101.1 (3)C60—C61—C62—C63−2.0 (4)
C1—C7—C8—Nd1−0.3 (11)C66—C61—C62—C63175.0 (2)
O4—Nd1—C8—O2153.70 (14)C59—N3—C63—C623.0 (4)
O5—Nd1—C8—O2−153.55 (13)Nd2—N3—C63—C62−168.67 (18)
O10—Nd1—C8—O2−81.01 (14)C61—C62—C63—N3−1.0 (4)
O1W—Nd1—C8—O2−1.15 (14)C68—N4—C64—C650.5 (5)
O7—Nd1—C8—O282.8 (2)N4—C64—C65—C661.3 (5)
O1—Nd1—C8—O2−169.5 (2)C64—C65—C66—C67−1.6 (4)
O8—Nd1—C8—O2−73.7 (2)C64—C65—C66—C61175.0 (3)
N1—Nd1—C8—O278.06 (14)C60—C61—C66—C67159.8 (3)
C16—Nd1—C8—O2−179.90 (14)C62—C61—C66—C67−17.1 (4)
C24—Nd1—C8—O225.1 (5)C60—C61—C66—C65−16.6 (4)
O4—Nd1—C8—O1−36.83 (14)C62—C61—C66—C65166.5 (3)
O5—Nd1—C8—O115.93 (15)C65—C66—C67—C680.3 (4)
O10—Nd1—C8—O188.47 (14)C61—C66—C67—C68−176.3 (3)
O1W—Nd1—C8—O1168.33 (14)C64—N4—C68—C67−1.9 (5)
O2—Nd1—C8—O1169.5 (2)C66—C67—C68—N41.6 (5)
O7—Nd1—C8—O1−107.74 (18)O2—C8—O1—Nd110.4 (2)
O8—Nd1—C8—O195.8 (2)C7—C8—O1—Nd1−167.7 (2)
N1—Nd1—C8—O1−112.46 (15)O4—Nd1—O1—C8141.32 (15)
C16—Nd1—C8—O1−10.42 (15)O5—Nd1—O1—C8−163.92 (15)
C24—Nd1—C8—O1−165.4 (4)O10—Nd1—O1—C8−91.56 (14)
O4—Nd1—C8—C770.6 (10)O1W—Nd1—O1—C8−14.19 (17)
O5—Nd1—C8—C7123.3 (10)O2—Nd1—O1—C8−5.80 (13)
O10—Nd1—C8—C7−164.1 (10)O7—Nd1—O1—C8119.17 (16)
O1W—Nd1—C8—C7−84.3 (10)O8—Nd1—O1—C8−132.82 (14)
O2—Nd1—C8—C7−83.1 (10)N1—Nd1—O1—C864.37 (14)
O7—Nd1—C8—C7−0.3 (11)C16—Nd1—O1—C8168.99 (16)
O1—Nd1—C8—C7107.4 (10)C24—Nd1—O1—C8173.32 (19)
O8—Nd1—C8—C7−156.8 (9)O1—C8—O2—Nd1−10.8 (2)
N1—Nd1—C8—C7−5.0 (10)C7—C8—O2—Nd1167.29 (19)
C16—Nd1—C8—C797.0 (10)O4—Nd1—O2—C8−29.55 (15)
C24—Nd1—C8—C7−58.0 (12)O5—Nd1—O2—C831.64 (16)
C14—C9—C10—C111.2 (4)O10—Nd1—O2—C898.31 (14)
C15—C9—C10—C11−178.8 (3)O1W—Nd1—O2—C8178.83 (15)
C9—C10—C11—C12−1.2 (4)O7—Nd1—O2—C8−132.55 (14)
C10—C11—C12—O6179.3 (3)O1—Nd1—O2—C85.87 (13)
C10—C11—C12—C130.7 (4)O8—Nd1—O2—C8142.62 (13)
C11—C12—C13—C14−0.3 (4)N1—Nd1—O2—C8−95.16 (14)
O6—C12—C13—C14−179.0 (3)C16—Nd1—O2—C80.12 (16)
C12—C13—C14—C90.3 (4)C24—Nd1—O2—C8−173.64 (14)
C10—C9—C14—C13−0.7 (4)O5—C16—O4—Nd110.2 (2)
C15—C9—C14—C13179.2 (3)C15—C16—O4—Nd1−167.3 (2)
C10—C9—C15—C16−100.4 (3)O5—Nd1—O4—C16−5.61 (14)
C14—C9—C15—C1679.7 (3)O10—Nd1—O4—C162.53 (17)
C9—C15—C16—O4172.4 (2)O1W—Nd1—O4—C16−144.41 (15)
C9—C15—C16—O5−5.1 (4)O2—Nd1—O4—C16107.93 (15)
C9—C15—C16—Nd186.9 (9)O7—Nd1—O4—C16−111.71 (15)
O5—Nd1—C16—O4170.0 (2)O1—Nd1—O4—C1679.82 (15)
O10—Nd1—C16—O4−177.91 (14)O8—Nd1—O4—C16−67.08 (15)
O1W—Nd1—C16—O497.8 (3)N1—Nd1—O4—C16171.52 (16)
O2—Nd1—C16—O4−86.63 (16)C8—Nd1—O4—C1695.65 (15)
O7—Nd1—C16—O465.29 (15)C24—Nd1—O4—C16−90.75 (15)
O1—Nd1—C16—O4−91.37 (15)O4—C16—O5—Nd1−10.2 (2)
O8—Nd1—C16—O4115.71 (15)C15—C16—O5—Nd1167.3 (2)
N1—Nd1—C16—O4−8.47 (16)O4—Nd1—O5—C165.57 (14)
C8—Nd1—C16—O4−86.57 (15)O10—Nd1—O5—C16−167.47 (15)
C24—Nd1—C16—O489.97 (15)O1W—Nd1—O5—C16151.98 (14)
O4—Nd1—C16—O5−170.0 (2)O2—Nd1—O5—C16−93.83 (15)
O10—Nd1—C16—O512.10 (15)O7—Nd1—O5—C1676.08 (14)
O1W—Nd1—C16—O5−72.2 (3)O1—Nd1—O5—C16−73.46 (14)
O2—Nd1—C16—O5103.39 (14)O8—Nd1—O5—C16123.12 (15)
O7—Nd1—C16—O5−104.70 (14)N1—Nd1—O5—C161.95 (17)
O1—Nd1—C16—O598.64 (15)C8—Nd1—O5—C16−80.52 (15)
O8—Nd1—C16—O5−54.28 (14)C24—Nd1—O5—C1699.67 (15)
N1—Nd1—C16—O5−178.46 (14)O8—C24—O7—Nd1−8.9 (3)
C8—Nd1—C16—O5103.44 (14)C23—C24—O7—Nd1170.0 (2)
C24—Nd1—C16—O5−80.02 (14)O4—Nd1—O7—C24121.84 (16)
O4—Nd1—C16—C1591.7 (9)O5—Nd1—O7—C2471.67 (16)
O5—Nd1—C16—C15−98.3 (9)O10—Nd1—O7—C24−1.60 (17)
O10—Nd1—C16—C15−86.2 (9)O1W—Nd1—O7—C24−73.62 (16)
O1W—Nd1—C16—C15−170.5 (8)O2—Nd1—O7—C24−121.51 (15)
O2—Nd1—C16—C155.1 (9)O1—Nd1—O7—C24143.50 (15)
O7—Nd1—C16—C15157.0 (9)O8—Nd1—O7—C244.81 (14)
O1—Nd1—C16—C150.3 (9)N1—Nd1—O7—C24−158.61 (17)
O8—Nd1—C16—C15−152.6 (9)C16—Nd1—O7—C2497.43 (16)
N1—Nd1—C16—C1583.2 (9)C8—Nd1—O7—C24−163.38 (16)
C8—Nd1—C16—C155.1 (9)O7—C24—O8—Nd2165.3 (2)
C24—Nd1—C16—C15−178.3 (9)C23—C24—O8—Nd2−13.7 (5)
C22—C17—C18—C190.1 (4)Nd1—C24—O8—Nd2156.8 (4)
C23—C17—C18—C19178.7 (2)O7—C24—O8—Nd18.5 (2)
C17—C18—C19—C200.5 (4)C23—C24—O8—Nd1−170.5 (2)
C18—C19—C20—O9179.8 (2)O14—Nd2—O8—C24−82.1 (4)
C18—C19—C20—C21−1.0 (4)O13—Nd2—O8—C24−74.2 (4)
O9—C20—C21—C22−179.7 (2)O2W—Nd2—O8—C24125.5 (4)
C19—C20—C21—C221.1 (4)O16—Nd2—O8—C2447.9 (4)
C20—C21—C22—C17−0.5 (4)O17—Nd2—O8—C24−0.6 (4)
C18—C17—C22—C210.0 (4)O10—Nd2—O8—C24−154.7 (4)
C23—C17—C22—C21−178.6 (2)O11—Nd2—O8—C24−170.0 (3)
C18—C17—C23—C24−80.7 (3)N3—Nd2—O8—C2477.0 (4)
C22—C17—C23—C2497.9 (3)C40—Nd2—O8—C24−77.4 (4)
C17—C23—C24—O7−45.7 (4)C48—Nd2—O8—C2424.6 (4)
C17—C23—C24—O8133.3 (3)C32—Nd2—O8—C24−165.1 (4)
C17—C23—C24—Nd129.4 (14)O14—Nd2—O8—Nd172.48 (9)
O4—Nd1—C24—O7−56.16 (16)O13—Nd2—O8—Nd180.37 (7)
O5—Nd1—C24—O7−108.76 (16)O2W—Nd2—O8—Nd1−79.94 (7)
O10—Nd1—C24—O7178.57 (16)O16—Nd2—O8—Nd1−157.53 (7)
O1W—Nd1—C24—O799.75 (16)O17—Nd2—O8—Nd1153.97 (6)
O2—Nd1—C24—O792.10 (19)O10—Nd2—O8—Nd1−0.14 (5)
O1—Nd1—C24—O7−86.7 (3)O11—Nd2—O8—Nd1−15.42 (8)
O8—Nd1—C24—O7−171.4 (2)N3—Nd2—O8—Nd1−128.46 (12)
N1—Nd1—C24—O720.79 (16)C40—Nd2—O8—Nd177.14 (7)
C16—Nd1—C24—O7−82.57 (16)C48—Nd2—O8—Nd1179.17 (7)
C8—Nd1—C24—O772.5 (5)C32—Nd2—O8—Nd1−10.56 (7)
O4—Nd1—C24—O8115.28 (14)O4—Nd1—O8—C24−67.55 (14)
O5—Nd1—C24—O862.67 (14)O5—Nd1—O8—C24−113.75 (15)
O10—Nd1—C24—O8−9.99 (14)O10—Nd1—O8—C24169.10 (15)
O1W—Nd1—C24—O8−88.82 (14)O1W—Nd1—O8—C2483.05 (14)
O2—Nd1—C24—O8−96.46 (16)O2—Nd1—O8—C24119.62 (15)
O7—Nd1—C24—O8171.4 (2)O7—Nd1—O8—C24−4.66 (14)
O1—Nd1—C24—O884.8 (3)O1—Nd1—O8—C24−144.94 (15)
N1—Nd1—C24—O8−167.78 (13)N1—Nd1—O8—C2414.47 (16)
C16—Nd1—C24—O888.87 (14)C16—Nd1—O8—C24−91.73 (15)
C8—Nd1—C24—O8−116.0 (4)C8—Nd1—O8—C24161.08 (17)
O4—Nd1—C24—C23−136.4 (12)O4—Nd1—O8—Nd2123.50 (7)
O5—Nd1—C24—C23171.0 (12)O5—Nd1—O8—Nd277.30 (7)
O10—Nd1—C24—C2398.4 (12)O10—Nd1—O8—Nd20.15 (5)
O1W—Nd1—C24—C2319.5 (12)O1W—Nd1—O8—Nd2−85.90 (7)
O2—Nd1—C24—C2311.9 (13)O2—Nd1—O8—Nd2−49.33 (11)
O7—Nd1—C24—C23−80.2 (12)O7—Nd1—O8—Nd2−173.61 (10)
O1—Nd1—C24—C23−166.9 (11)O1—Nd1—O8—Nd246.11 (13)
O8—Nd1—C24—C23108.4 (12)N1—Nd1—O8—Nd2−154.48 (7)
N1—Nd1—C24—C23−59.4 (12)C16—Nd1—O8—Nd299.32 (7)
C16—Nd1—C24—C23−162.8 (12)C8—Nd1—O8—Nd2−7.87 (19)
C8—Nd1—C24—C23−7.7 (15)C24—Nd1—O8—Nd2−168.95 (17)
C30—C25—C26—C27−0.2 (4)O11—C32—O10—Nd1−152.18 (18)
C31—C25—C26—C27178.1 (2)C31—C32—O10—Nd127.6 (4)
C25—C26—C27—C28−0.7 (4)Nd2—C32—O10—Nd1−139.3 (2)
C26—C27—C28—O12−179.1 (2)O11—C32—O10—Nd2−12.9 (2)
C26—C27—C28—C290.9 (4)C31—C32—O10—Nd2166.9 (2)
O12—C28—C29—C30179.8 (2)O4—Nd1—O10—C3246.8 (3)
C27—C28—C29—C30−0.1 (4)O5—Nd1—O10—C3253.6 (2)
C26—C25—C30—C291.0 (4)O1W—Nd1—O10—C32−148.7 (3)
C31—C25—C30—C29−177.3 (2)O2—Nd1—O10—C32−73.2 (2)
C28—C29—C30—C25−0.8 (4)O7—Nd1—O10—C32140.5 (2)
C30—C25—C31—C3275.4 (3)O1—Nd1—O10—C32−22.2 (3)
C26—C25—C31—C32−102.8 (3)O8—Nd1—O10—C32135.2 (3)
C25—C31—C32—O1111.7 (4)N1—Nd1—O10—C32−106.2 (3)
C25—C31—C32—O10−168.1 (2)C16—Nd1—O10—C3247.9 (3)
C25—C31—C32—Nd2−95.1 (8)C8—Nd1—O10—C32−48.0 (3)
O8—Nd2—C32—O11−169.46 (14)C24—Nd1—O10—C32139.9 (2)
O14—Nd2—C32—O1163.22 (14)O4—Nd1—O10—Nd2−88.51 (8)
O13—Nd2—C32—O11115.57 (14)O5—Nd1—O10—Nd2−81.73 (7)
O2W—Nd2—C32—O11−91.67 (14)O1W—Nd1—O10—Nd276.00 (7)
O16—Nd2—C32—O11−93.24 (16)O2—Nd1—O10—Nd2151.48 (7)
O17—Nd2—C32—O1171.2 (3)O7—Nd1—O10—Nd25.24 (9)
O10—Nd2—C32—O11167.4 (2)O1—Nd1—O10—Nd2−157.50 (7)
N3—Nd2—C32—O11−11.06 (15)O8—Nd1—O10—Nd2−0.14 (5)
C40—Nd2—C32—O1189.27 (14)N1—Nd1—O10—Nd2118.49 (13)
C48—Nd2—C32—O11−64.2 (4)C16—Nd1—O10—Nd2−87.37 (7)
O8—Nd2—C32—O1023.18 (14)C8—Nd1—O10—Nd2176.70 (7)
O14—Nd2—C32—O10−104.15 (13)C24—Nd1—O10—Nd24.57 (7)
O13—Nd2—C32—O10−51.80 (13)O8—Nd2—O10—C32−154.81 (15)
O2W—Nd2—C32—O10100.96 (14)O14—Nd2—O10—C3274.70 (14)
O16—Nd2—C32—O1099.40 (15)O13—Nd2—O10—C32125.85 (14)
O17—Nd2—C32—O10−96.2 (2)O2W—Nd2—O10—C32−71.56 (14)
O11—Nd2—C32—O10−167.4 (2)O16—Nd2—O10—C32−116.31 (14)
N3—Nd2—C32—O10−178.43 (13)O17—Nd2—O10—C32141.23 (15)
C40—Nd2—C32—O10−78.10 (14)O11—Nd2—O10—C326.92 (13)
C48—Nd2—C32—O10128.5 (4)N3—Nd2—O10—C321.90 (15)
O8—Nd2—C32—C31−56.1 (8)C40—Nd2—O10—C3299.80 (14)
O14—Nd2—C32—C31176.6 (8)C48—Nd2—O10—C32−156.80 (19)
O13—Nd2—C32—C31−131.1 (8)O8—Nd2—O10—Nd10.15 (5)
O2W—Nd2—C32—C3121.7 (8)O14—Nd2—O10—Nd1−130.34 (6)
O16—Nd2—C32—C3120.1 (8)O13—Nd2—O10—Nd1−79.19 (7)
O17—Nd2—C32—C31−175.5 (7)O2W—Nd2—O10—Nd183.41 (7)
O10—Nd2—C32—C31−79.3 (8)O16—Nd2—O10—Nd138.65 (11)
O11—Nd2—C32—C31113.4 (8)O17—Nd2—O10—Nd1−63.81 (14)
N3—Nd2—C32—C31102.3 (8)O11—Nd2—O10—Nd1161.89 (10)
C40—Nd2—C32—C31−157.4 (8)N3—Nd2—O10—Nd1156.86 (6)
C48—Nd2—C32—C3149.2 (10)C40—Nd2—O10—Nd1−105.23 (7)
C38—C33—C34—C35−0.8 (4)C48—Nd2—O10—Nd1−1.8 (2)
C39—C33—C34—C35179.0 (2)C32—Nd2—O10—Nd1154.96 (16)
C33—C34—C35—C360.4 (4)O10—C32—O11—Nd212.7 (2)
C34—C35—C36—O15−179.7 (2)C31—C32—O11—Nd2−167.1 (2)
C34—C35—C36—C370.0 (4)O8—Nd2—O11—C3211.64 (15)
O15—C36—C37—C38179.6 (2)O14—Nd2—O11—C32−112.26 (15)
C35—C36—C37—C38−0.1 (4)O13—Nd2—O11—C32−66.94 (14)
C36—C37—C38—C33−0.3 (4)O2W—Nd2—O11—C3279.80 (14)
C34—C33—C38—C370.8 (4)O16—Nd2—O11—C32120.02 (14)
C39—C33—C38—C37−179.1 (2)O17—Nd2—O11—C32−149.58 (14)
C38—C33—C39—C40−114.6 (3)O10—Nd2—O11—C32−7.00 (13)
C34—C33—C39—C4065.6 (3)N3—Nd2—O11—C32168.79 (15)
C33—C39—C40—O14174.1 (2)C40—Nd2—O11—C32−89.67 (14)
C33—C39—C40—O13−7.1 (3)C48—Nd2—O11—C32161.92 (16)
C33—C39—C40—Nd2−127 (4)O14—C40—O13—Nd21.4 (2)
O8—Nd2—C40—O14−171.57 (13)C39—C40—O13—Nd2−177.45 (19)
O13—Nd2—C40—O14−178.6 (2)O8—Nd2—O13—C40−172.89 (14)
O2W—Nd2—C40—O14−83.7 (2)O14—Nd2—O13—C40−0.79 (13)
O16—Nd2—C40—O14100.30 (15)O2W—Nd2—O13—C40−135.21 (15)
O17—Nd2—C40—O1493.01 (14)O16—Nd2—O13—C40115.13 (14)
O10—Nd2—C40—O14−106.18 (14)O17—Nd2—O13—C4084.87 (14)
O11—Nd2—C40—O14−56.58 (14)O10—Nd2—O13—C40−102.68 (14)
N3—Nd2—C40—O1418.80 (15)O11—Nd2—O13—C40−59.81 (14)
C48—Nd2—C40—O1494.00 (14)N3—Nd2—O13—C4021.18 (16)
C32—Nd2—C40—O14−81.42 (14)C48—Nd2—O13—C4097.42 (14)
O8—Nd2—C40—O137.00 (14)C32—Nd2—O13—C40−82.53 (14)
O14—Nd2—C40—O13178.6 (2)O13—C40—O14—Nd2−1.4 (2)
O2W—Nd2—C40—O1394.9 (2)C39—C40—O14—Nd2177.46 (19)
O16—Nd2—C40—O13−81.12 (15)O8—Nd2—O14—C4010.39 (17)
O17—Nd2—C40—O13−88.42 (14)O13—Nd2—O14—C400.80 (13)
O10—Nd2—C40—O1372.39 (13)O2W—Nd2—O14—C40139.55 (14)
O11—Nd2—C40—O13122.00 (14)O16—Nd2—O14—C40−99.32 (14)
N3—Nd2—C40—O13−162.63 (13)O17—Nd2—O14—C40−80.88 (14)
C48—Nd2—C40—O13−87.43 (14)O10—Nd2—O14—C4072.34 (14)
C32—Nd2—C40—O1397.16 (14)O11—Nd2—O14—C40119.65 (14)
O8—Nd2—C40—C39128 (4)N3—Nd2—O14—C40−160.92 (15)
O14—Nd2—C40—C39−60 (4)C48—Nd2—O14—C40−91.51 (14)
O13—Nd2—C40—C39121 (4)C32—Nd2—O14—C4096.66 (14)
O2W—Nd2—C40—C39−144 (4)O17—C48—O16—Nd29.9 (2)
O16—Nd2—C40—C3940 (4)C47—C48—O16—Nd2−168.96 (19)
O17—Nd2—C40—C3933 (4)O8—Nd2—O16—C48−112.64 (14)
O10—Nd2—C40—C39−166 (4)O14—Nd2—O16—C4818.09 (16)
O11—Nd2—C40—C39−117 (4)O13—Nd2—O16—C48−44.57 (15)
N3—Nd2—C40—C39−42 (4)O2W—Nd2—O16—C48167.03 (15)
C48—Nd2—C40—C3934 (4)O17—Nd2—O16—C48−5.44 (13)
C32—Nd2—C40—C39−142 (4)O10—Nd2—O16—C48−148.19 (13)
C46—C41—C42—C43−0.8 (4)O11—Nd2—O16—C48127.69 (14)
C47—C41—C42—C43177.0 (2)N3—Nd2—O16—C4879.15 (14)
C41—C42—C43—C44−0.5 (4)C40—Nd2—O16—C48−14.55 (17)
C42—C43—C44—O18−178.5 (2)C32—Nd2—O16—C48168.54 (13)
C42—C43—C44—C451.5 (4)O16—C48—O17—Nd2−9.7 (2)
O18—C44—C45—C46178.7 (3)C47—C48—O17—Nd2169.2 (2)
C43—C44—C45—C46−1.3 (4)O8—Nd2—O17—C4878.08 (15)
C44—C45—C46—C410.0 (4)O14—Nd2—O17—C48−155.48 (15)
C42—C41—C46—C451.0 (4)O13—Nd2—O17—C48150.43 (15)
C47—C41—C46—C45−176.8 (2)O2W—Nd2—O17—C48−3.80 (17)
C46—C41—C47—C48107.6 (3)O16—Nd2—O17—C485.36 (13)
C42—C41—C47—C48−70.1 (3)O10—Nd2—O17—C48135.10 (14)
C41—C47—C48—O1657.1 (3)O11—Nd2—O17—C48−119.06 (15)
C41—C47—C48—O17−121.8 (3)N3—Nd2—O17—C48−77.75 (15)
C41—C47—C48—Nd2−23.1 (13)C40—Nd2—O17—C48177.76 (16)
O8—Nd2—C48—O1666.10 (14)C32—Nd2—O17—C48−163.57 (18)

Hydrogen-bond geometry (Å, °)

D—H···AD—HH···AD···AD—H···A
O3—H3B···O12i0.821.942.751 (3)170
O6—H6B···O3Wii0.821.862.647 (3)160
O9—H9A···O17iii0.821.862.676 (3)173
O12—H12A···O11iv0.821.942.746 (2)167
O15—H15C···O6v0.821.912.725 (3)173
O18—H18B···O9ii0.821.952.763 (3)173
O2W—H2WA···O50.82 (2)2.02 (2)2.772 (2)153 (3)
O2W—H2WB···N2ii0.81 (2)2.04 (2)2.840 (3)170 (3)
O3W—H3WB···O30.82 (2)2.02 (2)2.811 (3)162 (3)
O1W—H1WA···O130.81 (2)1.98 (2)2.764 (2)161 (3)
O1W—H1WB···N4i0.82 (2)1.99 (2)2.775 (3)161 (3)
O3W—H3WA···O1vi0.82 (2)1.95 (2)2.770 (3)175 (4)
C6—H6A···O2vii0.932.493.283 (3)144
C31—H31A···O10.972.583.338 (3)135
C49—H49A···O20.932.423.038 (3)124
C59—H59A···O160.932.573.191 (3)125
C63—H63A···O140.932.453.095 (3)126

Symmetry codes: (i) x, y+1, z; (ii) x, y−1, z; (iii) −x, −y+1, −z; (iv) −x, −y, −z+1; (v) x−1, y+1, z; (vi) −x+1, −y+1, −z+1; (vii) −x, −y+1, −z+1.

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: PV2337).

References

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  • Liu, J.-L., Li, H.-Q. & Zhao, G.-L. (2010). Acta Cryst. E66, m9. [PMC free article] [PubMed]
  • Sheldrick, G. M. (1996). SADABS University of Göttingen, Germany.
  • Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. [PubMed]
  • Wang, G.-H., Lei, Y.-Q. & Wang, N. (2010). Cryst. Growth Des.10 4060–4067.
  • Wang, X.-X. & Sevov, S. (2008). Inorg. Chem.47, 1037–1043. [PubMed]

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