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(4-Di­methyl­amino­pyridine)­tris(2,2,6,6-tetra­methyl­heptane-3,5-dionato)­terbium(III), [Tb(C11H19O2)3(C7H10N2)], and its samarium analogue, [Sm(C11H19O2)3(C7H10N2)], are isostructural. Their polar space group is consistent with observed second harmonic generation and with the involvement of piezoelectric charging in their intense triboluminescence properties, which are of interest for the development of damage sensors in composite materials. The metals display irregular seven-coordination by one substituted pyridine and three chelating diketonate ligands, bond lengths to Tb being shorter than those to Sm.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100011641/sk1415sup1.cif
Contains datablocks global, I, II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100011641/sk1415Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100011641/sk1415IIsup3.hkl
Contains datablock II

CCDC references: 153879; 153880

Computing details top

For both compounds, data collection: SMART (Siemens, 1995); cell refinement: SAINT (Siemens, 1995); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1994); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and local programs.

(I) Tris(1,3-di-tert-butyl-propane-1,3-dionato)(4-dimethylaminopyridine)terbium(III) top
Crystal data top
[Tb(C11H19O2)3(C7H10N2)]F(000) = 868
Mr = 830.88Dx = 1.285 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
a = 10.9465 (11) ÅCell parameters from 5819 reflections
b = 18.972 (2) Åθ = 2.5–28.6°
c = 11.0469 (12) ŵ = 1.69 mm1
β = 110.643 (2)°T = 160 K
V = 2146.9 (4) Å3Prism, colourless
Z = 20.40 × 0.25 × 0.18 mm
Data collection top
Siemens SMART CCD
diffractometer
9868 independent reflections
Radiation source: fine-focus sealed tube9418 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.022
Detector resolution: 8.192 pixels mm-1θmax = 28.7°, θmin = 2.0°
ω rotation with narrow frames scansh = 1414
Absorption correction: multi-scan
(SADABS; Sheldrick, 1997)
k = 2425
Tmin = 0.551, Tmax = 0.751l = 1414
18460 measured reflections
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.029 w = 1/[σ2(Fo2) + (0.014P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.054(Δ/σ)max = 0.001
S = 1.19Δρmax = 1.24 e Å3
9868 reflectionsΔρmin = 2.54 e Å3
463 parametersExtinction correction: SHELXTL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
1 restraintExtinction coefficient: 0.00062 (18)
Primary atom site location: isostructural with Sm complexAbsolute structure: Flack (1983), 4588 Friedel pairs
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.019 (7)
Special details top

Experimental. Each data collection nominally covered over a hemisphere of reciprocal space, by a combination of three sets of exposures; each set had a different φ angle for the crystal and each exposure covered 0.3° in ω.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Tb0.234803 (11)0.250139 (13)0.192346 (11)0.02199 (4)
N10.2711 (3)0.29692 (14)0.4166 (3)0.0282 (6)
N20.3236 (3)0.37410 (18)0.7883 (3)0.0420 (8)
O10.04500 (17)0.2548 (2)0.01499 (18)0.0284 (4)
O20.1643 (2)0.36512 (12)0.1658 (2)0.0308 (5)
O30.3726 (2)0.16377 (12)0.3102 (2)0.0312 (5)
O40.1082 (2)0.17409 (12)0.2622 (2)0.0304 (5)
O50.4348 (2)0.30107 (11)0.2167 (2)0.0285 (5)
O60.3003 (2)0.20348 (12)0.0347 (2)0.0297 (5)
C10.3895 (3)0.3116 (2)0.5031 (3)0.0377 (8)
H1A0.46330.30340.47870.045*
C20.4107 (4)0.3378 (2)0.6245 (3)0.0422 (9)
H2A0.49730.34760.68060.051*
C30.3059 (3)0.35034 (17)0.6669 (3)0.0308 (7)
C40.1818 (3)0.3356 (2)0.5753 (3)0.0379 (8)
H4A0.10560.34340.59580.046*
C50.1719 (3)0.3099 (2)0.4561 (3)0.0386 (8)
H5A0.08660.30050.39660.046*
C60.4544 (5)0.3849 (2)0.8807 (4)0.0530 (11)
H6A0.50520.41260.84030.079*
H6B0.49660.33910.90800.079*
H6C0.44970.41020.95620.079*
C70.2182 (5)0.3725 (3)0.8395 (4)0.0581 (12)
H7A0.18840.32390.84000.087*
H7B0.14560.40160.78510.087*
H7C0.24960.39110.92800.087*
C80.0301 (3)0.30107 (17)0.0536 (3)0.0239 (6)
C90.0212 (3)0.37271 (16)0.0228 (3)0.0249 (6)
H9A0.08350.40380.07920.030*
C100.0742 (3)0.40111 (16)0.0861 (3)0.0231 (6)
C110.1374 (3)0.27270 (15)0.1765 (3)0.0276 (8)
C120.2172 (4)0.3308 (2)0.2653 (4)0.0496 (10)
H12A0.26210.35870.21900.074*
H12B0.28170.30960.34220.074*
H12C0.15890.36150.29150.074*
C130.2270 (3)0.2263 (2)0.1309 (4)0.0450 (10)
H13A0.26880.25510.08300.067*
H13B0.17550.18890.07450.067*
H13C0.29410.20510.20610.067*
C140.0725 (3)0.22777 (19)0.2518 (3)0.0387 (9)
H14A0.01660.25770.28260.058*
H14B0.13990.20590.32590.058*
H14C0.01960.19100.19510.058*
C150.0775 (3)0.48064 (17)0.1174 (3)0.0299 (7)
C160.0570 (5)0.4883 (2)0.2466 (4)0.0533 (11)
H16A0.12310.46070.31290.080*
H16B0.03020.47100.23780.080*
H16C0.06470.53800.27210.080*
C170.0267 (4)0.52367 (18)0.0129 (4)0.0450 (10)
H17A0.01670.51640.07090.067*
H17B0.01600.57380.03550.067*
H17C0.11380.50820.00780.067*
C180.2135 (3)0.50836 (18)0.1298 (4)0.0389 (8)
H18A0.28060.48020.19400.058*
H18B0.22160.55780.15740.058*
H18C0.22480.50480.04590.058*
C190.3651 (3)0.11003 (17)0.3757 (3)0.0279 (7)
C200.2496 (3)0.08742 (18)0.3903 (3)0.0333 (8)
H20A0.25390.04660.44150.040*
C210.1283 (3)0.12008 (17)0.3355 (3)0.0278 (7)
C220.4950 (3)0.07039 (18)0.4393 (3)0.0341 (8)
C230.5451 (5)0.0503 (3)0.3320 (5)0.0632 (13)
H23A0.47960.02140.26760.095*
H23B0.62630.02340.36860.095*
H23C0.56180.09310.29070.095*
C240.4835 (5)0.0052 (3)0.5162 (5)0.0447 (12)
H24A0.42630.02950.45730.067*
H24B0.44650.01870.58170.067*
H24C0.57020.01550.55860.067*
C250.5902 (4)0.1218 (2)0.5338 (4)0.0584 (12)
H25A0.55940.13250.60490.088*
H25B0.59490.16550.48810.088*
H25C0.67710.10030.56840.088*
C260.0100 (3)0.09325 (19)0.3666 (3)0.0341 (8)
C270.1148 (4)0.1050 (3)0.2509 (4)0.0549 (11)
H27A0.11440.07460.17940.082*
H27B0.11970.15450.22380.082*
H27C0.19050.09360.27500.082*
C280.0020 (4)0.1369 (3)0.4794 (4)0.0631 (13)
H28A0.08180.13020.55480.095*
H28B0.07370.12170.50060.095*
H28C0.00740.18680.45520.095*
C290.0207 (4)0.0152 (2)0.4048 (6)0.0728 (16)
H29A0.09060.00910.48890.109*
H29B0.04060.01270.33940.109*
H29C0.06220.00080.41070.109*
C300.5305 (3)0.28278 (16)0.1835 (3)0.0246 (6)
C310.5233 (3)0.22901 (15)0.0946 (3)0.0273 (7)
H31A0.60160.21700.08080.033*
C320.4112 (3)0.19171 (16)0.0247 (3)0.0244 (6)
C330.6596 (3)0.32317 (18)0.2516 (3)0.0319 (7)
C340.7546 (3)0.3215 (2)0.1777 (4)0.0436 (9)
H34A0.78280.27290.17290.065*
H34B0.83090.35080.22300.065*
H34C0.71100.33990.09010.065*
C350.6278 (4)0.3992 (2)0.2706 (6)0.0692 (15)
H35A0.59140.42250.18630.104*
H35B0.70760.42370.32370.104*
H35C0.56380.40070.31420.104*
C360.7238 (4)0.2869 (3)0.3812 (4)0.0669 (14)
H36A0.73790.23700.36710.100*
H36B0.66710.29090.43250.100*
H36C0.80790.30950.42770.100*
C370.4114 (3)0.13624 (18)0.0759 (3)0.0292 (7)
C380.3077 (4)0.0810 (2)0.0861 (6)0.0684 (15)
H38A0.22230.10390.10860.103*
H38B0.32860.05670.00290.103*
H38C0.30530.04670.15330.103*
C390.3779 (5)0.1753 (3)0.2060 (4)0.0581 (12)
H39A0.44550.21050.19950.087*
H39B0.29330.19890.22690.087*
H39C0.37350.14140.27440.087*
C400.5428 (4)0.0989 (2)0.0438 (4)0.0444 (9)
H40A0.60920.13300.04600.067*
H40B0.53520.06160.10740.067*
H40C0.56820.07810.04280.067*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Tb0.02261 (6)0.02369 (6)0.01996 (6)0.00463 (11)0.00789 (4)0.00079 (12)
N10.0332 (15)0.0281 (14)0.0247 (14)0.0051 (11)0.0119 (12)0.0031 (11)
N20.053 (2)0.0443 (19)0.0310 (17)0.0052 (16)0.0182 (15)0.0112 (14)
O10.0297 (9)0.0226 (11)0.0288 (9)0.0001 (16)0.0053 (7)0.0046 (17)
O20.0306 (12)0.0264 (12)0.0271 (12)0.0015 (9)0.0001 (10)0.0033 (9)
O30.0262 (11)0.0339 (13)0.0357 (13)0.0052 (9)0.0139 (10)0.0108 (10)
O40.0239 (11)0.0324 (13)0.0343 (13)0.0002 (9)0.0095 (10)0.0036 (10)
O50.0300 (12)0.0269 (12)0.0320 (12)0.0009 (9)0.0151 (10)0.0035 (10)
O60.0243 (11)0.0397 (13)0.0262 (12)0.0005 (9)0.0104 (9)0.0086 (10)
C10.0302 (18)0.059 (2)0.0272 (18)0.0024 (16)0.0138 (15)0.0042 (17)
C20.0335 (19)0.064 (3)0.0297 (19)0.0125 (18)0.0120 (15)0.0074 (18)
C30.0413 (19)0.0283 (17)0.0251 (17)0.0041 (14)0.0145 (15)0.0008 (13)
C40.0342 (19)0.053 (2)0.0310 (19)0.0091 (16)0.0163 (16)0.0010 (17)
C50.0242 (17)0.056 (2)0.0307 (19)0.0025 (16)0.0039 (14)0.0042 (17)
C60.068 (3)0.058 (3)0.028 (2)0.013 (2)0.010 (2)0.0081 (19)
C70.070 (3)0.077 (3)0.035 (2)0.007 (3)0.028 (2)0.007 (2)
C80.0189 (14)0.0318 (17)0.0227 (16)0.0024 (12)0.0094 (12)0.0016 (13)
C90.0215 (15)0.0279 (16)0.0241 (16)0.0041 (12)0.0066 (12)0.0003 (13)
C100.0234 (15)0.0259 (16)0.0238 (16)0.0011 (12)0.0130 (12)0.0020 (13)
C110.0220 (15)0.037 (2)0.0201 (15)0.0024 (11)0.0027 (12)0.0071 (12)
C120.042 (2)0.055 (3)0.034 (2)0.0042 (19)0.0081 (17)0.0081 (19)
C130.0372 (19)0.060 (3)0.039 (2)0.0220 (16)0.0150 (16)0.0190 (17)
C140.0346 (17)0.050 (3)0.0318 (18)0.0031 (14)0.0122 (15)0.0154 (15)
C150.0340 (18)0.0248 (17)0.0322 (18)0.0006 (14)0.0136 (15)0.0054 (14)
C160.087 (3)0.037 (2)0.049 (3)0.005 (2)0.040 (2)0.0136 (19)
C170.040 (2)0.027 (2)0.063 (3)0.0064 (15)0.0118 (19)0.0011 (18)
C180.0343 (19)0.0271 (18)0.052 (2)0.0050 (14)0.0103 (17)0.0017 (16)
C190.0336 (17)0.0262 (17)0.0225 (16)0.0029 (13)0.0082 (13)0.0021 (13)
C200.0348 (18)0.0325 (18)0.0340 (19)0.0005 (14)0.0140 (15)0.0084 (15)
C210.0273 (16)0.0302 (18)0.0277 (17)0.0074 (13)0.0121 (13)0.0053 (14)
C220.0304 (17)0.0340 (19)0.0355 (19)0.0035 (14)0.0087 (15)0.0072 (15)
C230.064 (3)0.071 (3)0.065 (3)0.040 (2)0.036 (2)0.020 (2)
C240.041 (3)0.041 (2)0.057 (3)0.0080 (18)0.0223 (19)0.021 (2)
C250.040 (2)0.053 (3)0.061 (3)0.0028 (19)0.008 (2)0.013 (2)
C260.0341 (18)0.0377 (19)0.0352 (19)0.0034 (15)0.0181 (15)0.0002 (15)
C270.031 (2)0.084 (3)0.050 (3)0.014 (2)0.0151 (18)0.003 (2)
C280.056 (3)0.097 (4)0.053 (3)0.023 (3)0.040 (2)0.022 (3)
C290.052 (3)0.051 (3)0.130 (5)0.007 (2)0.051 (3)0.026 (3)
C300.0272 (16)0.0245 (15)0.0221 (16)0.0020 (12)0.0089 (13)0.0034 (12)
C310.0284 (15)0.0264 (18)0.0316 (17)0.0024 (11)0.0162 (13)0.0042 (12)
C320.0320 (16)0.0241 (16)0.0211 (15)0.0011 (13)0.0143 (13)0.0005 (12)
C330.0316 (17)0.0375 (19)0.0284 (17)0.0072 (14)0.0129 (14)0.0081 (14)
C340.0336 (19)0.056 (2)0.046 (2)0.0176 (17)0.0200 (17)0.0119 (19)
C350.046 (2)0.043 (3)0.115 (4)0.019 (2)0.024 (3)0.043 (3)
C360.049 (3)0.109 (4)0.032 (2)0.029 (2)0.0016 (19)0.008 (2)
C370.0278 (17)0.0308 (18)0.0354 (19)0.0062 (14)0.0190 (15)0.0116 (15)
C380.060 (3)0.051 (3)0.114 (4)0.028 (2)0.056 (3)0.041 (3)
C390.083 (3)0.058 (3)0.031 (2)0.013 (2)0.019 (2)0.009 (2)
C400.040 (2)0.042 (2)0.056 (3)0.0004 (17)0.022 (2)0.0131 (19)
Geometric parameters (Å, º) top
Tb—O62.282 (2)C7—H7B0.980
Tb—O32.296 (2)C7—H7C0.980
Tb—O22.298 (2)C9—H9A0.950
Tb—O12.3006 (18)C12—H12A0.980
Tb—O42.313 (2)C12—H12B0.980
Tb—O52.320 (2)C12—H12C0.980
Tb—N12.527 (3)C13—H13A0.980
N1—C51.329 (4)C13—H13B0.980
N1—C11.340 (4)C13—H13C0.980
N2—C31.362 (4)C14—H14A0.980
N2—C61.450 (5)C14—H14B0.980
N2—C71.454 (5)C14—H14C0.980
O1—C81.258 (4)C16—H16A0.980
O2—C101.265 (4)C16—H16B0.980
O3—C191.269 (4)C16—H16C0.980
O4—C211.276 (4)C17—H17A0.980
O5—C301.274 (4)C17—H17B0.980
O6—C321.278 (3)C17—H17C0.980
C1—C21.372 (5)C18—H18A0.980
C2—C31.403 (5)C18—H18B0.980
C3—C41.406 (5)C18—H18C0.980
C4—C51.373 (5)C20—H20A0.950
C8—C91.396 (4)C23—H23A0.980
C8—C111.546 (4)C23—H23B0.980
C9—C101.394 (4)C23—H23C0.980
C10—C151.546 (4)C24—H24A0.980
C11—C121.529 (5)C24—H24B0.980
C11—C141.529 (4)C24—H24C0.980
C11—C131.530 (4)C25—H25A0.980
C15—C161.528 (5)C25—H25B0.980
C15—C181.539 (4)C25—H25C0.980
C15—C171.540 (5)C27—H27A0.980
C19—C201.398 (4)C27—H27B0.980
C19—C221.541 (4)C27—H27C0.980
C20—C211.395 (5)C28—H28A0.980
C21—C261.539 (4)C28—H28B0.980
C22—C231.520 (5)C28—H28C0.980
C22—C241.531 (6)C29—H29A0.980
C22—C251.537 (5)C29—H29B0.980
C26—C271.522 (5)C29—H29C0.980
C26—C281.524 (5)C31—H31A0.950
C26—C291.534 (5)C34—H34A0.980
C30—C311.399 (4)C34—H34B0.980
C30—C331.550 (4)C34—H34C0.980
C31—C321.391 (4)C35—H35A0.980
C32—C371.531 (4)C35—H35B0.980
C33—C351.517 (5)C35—H35C0.980
C33—C361.519 (5)C36—H36A0.980
C33—C341.532 (4)C36—H36B0.980
C37—C381.520 (5)C36—H36C0.980
C37—C401.528 (5)C38—H38A0.980
C37—C391.543 (6)C38—H38B0.980
C1—H1A0.950C38—H38C0.980
C2—H2A0.950C39—H39A0.980
C4—H4A0.950C39—H39B0.980
C5—H5A0.950C39—H39C0.980
C6—H6A0.980C40—H40A0.980
C6—H6B0.980C40—H40B0.980
C6—H6C0.980C40—H40C0.980
C7—H7A0.980
O6—Tb—O380.54 (8)H7B—C7—H7C109.5
O6—Tb—O2116.90 (8)C10—C9—H9A118.2
O3—Tb—O2150.90 (8)C8—C9—H9A118.2
O6—Tb—O178.31 (8)C11—C12—H12A109.5
O3—Tb—O1136.55 (12)C11—C12—H12B109.5
O2—Tb—O172.12 (12)H12A—C12—H12B109.5
O6—Tb—O4113.49 (8)C11—C12—H12C109.5
O3—Tb—O473.55 (8)H12A—C12—H12C109.5
O2—Tb—O4114.90 (8)H12B—C12—H12C109.5
O1—Tb—O480.83 (9)C11—C13—H13A109.5
O6—Tb—O573.32 (7)C11—C13—H13B109.5
O3—Tb—O580.03 (8)H13A—C13—H13B109.5
O2—Tb—O583.12 (8)C11—C13—H13C109.5
O1—Tb—O5127.94 (9)H13A—C13—H13C109.5
O4—Tb—O5150.77 (8)H13B—C13—H13C109.5
O6—Tb—N1154.26 (8)C11—C14—H14A109.5
O3—Tb—N181.36 (8)C11—C14—H14B109.5
O2—Tb—N173.83 (8)H14A—C14—H14B109.5
O1—Tb—N1127.16 (9)C11—C14—H14C109.5
O4—Tb—N178.34 (8)H14A—C14—H14C109.5
O5—Tb—N185.63 (8)H14B—C14—H14C109.5
C5—N1—C1115.1 (3)C15—C16—H16A109.5
C5—N1—Tb121.5 (2)C15—C16—H16B109.5
C1—N1—Tb123.4 (2)H16A—C16—H16B109.5
C3—N2—C6120.2 (3)C15—C16—H16C109.5
C3—N2—C7121.3 (3)H16A—C16—H16C109.5
C6—N2—C7116.8 (3)H16B—C16—H16C109.5
C8—O1—Tb137.9 (3)C15—C17—H17A109.5
C10—O2—Tb138.2 (2)C15—C17—H17B109.5
C19—O3—Tb137.3 (2)H17A—C17—H17B109.5
C21—O4—Tb136.3 (2)C15—C17—H17C109.5
C30—O5—Tb133.7 (2)H17A—C17—H17C109.5
C32—O6—Tb134.25 (19)H17B—C17—H17C109.5
N1—C1—C2124.1 (3)C15—C18—H18A109.5
C1—C2—C3120.7 (3)C15—C18—H18B109.5
N2—C3—C2122.3 (3)H18A—C18—H18B109.5
N2—C3—C4122.7 (3)C15—C18—H18C109.5
C2—C3—C4115.0 (3)H18A—C18—H18C109.5
C5—C4—C3119.4 (3)H18B—C18—H18C109.5
N1—C5—C4125.7 (3)C21—C20—H20A117.4
O1—C8—C9123.9 (3)C19—C20—H20A117.4
O1—C8—C11114.8 (3)C22—C23—H23A109.5
C9—C8—C11121.3 (3)C22—C23—H23B109.5
C10—C9—C8123.6 (3)H23A—C23—H23B109.5
O2—C10—C9123.7 (3)C22—C23—H23C109.5
O2—C10—C15114.9 (3)H23A—C23—H23C109.5
C9—C10—C15121.4 (3)H23B—C23—H23C109.5
C12—C11—C14108.9 (3)C22—C24—H24A109.5
C12—C11—C13109.8 (3)C22—C24—H24B109.5
C14—C11—C13109.4 (3)H24A—C24—H24B109.5
C12—C11—C8113.4 (3)C22—C24—H24C109.5
C14—C11—C8108.5 (2)H24A—C24—H24C109.5
C13—C11—C8106.7 (2)H24B—C24—H24C109.5
C16—C15—C18109.9 (3)C22—C25—H25A109.5
C16—C15—C17109.6 (3)C22—C25—H25B109.5
C18—C15—C17108.9 (3)H25A—C25—H25B109.5
C16—C15—C10107.6 (3)C22—C25—H25C109.5
C18—C15—C10107.4 (3)H25A—C25—H25C109.5
C17—C15—C10113.4 (3)H25B—C25—H25C109.5
O3—C19—C20123.7 (3)C26—C27—H27A109.5
O3—C19—C22114.7 (3)C26—C27—H27B109.5
C20—C19—C22121.6 (3)H27A—C27—H27B109.5
C21—C20—C19125.1 (3)C26—C27—H27C109.5
O4—C21—C20123.8 (3)H27A—C27—H27C109.5
O4—C21—C26115.9 (3)H27B—C27—H27C109.5
C20—C21—C26120.2 (3)C26—C28—H28A109.5
C23—C22—C24110.6 (3)C26—C28—H28B109.5
C23—C22—C25110.1 (4)H28A—C28—H28B109.5
C24—C22—C25107.8 (4)C26—C28—H28C109.5
C23—C22—C19107.2 (3)H28A—C28—H28C109.5
C24—C22—C19113.8 (3)H28B—C28—H28C109.5
C25—C22—C19107.2 (3)C26—C29—H29A109.5
C27—C26—C28108.3 (3)C26—C29—H29B109.5
C27—C26—C29109.4 (3)H29A—C29—H29B109.5
C28—C26—C29108.7 (4)C26—C29—H29C109.5
C27—C26—C21109.9 (3)H29A—C29—H29C109.5
C28—C26—C21107.4 (3)H29B—C29—H29C109.5
C29—C26—C21113.1 (3)C32—C31—H31A117.2
O5—C30—C31123.5 (3)C30—C31—H31A117.2
O5—C30—C33115.3 (3)C33—C34—H34A109.5
C31—C30—C33121.1 (3)C33—C34—H34B109.5
C32—C31—C30125.5 (3)H34A—C34—H34B109.5
O6—C32—C31122.9 (3)C33—C34—H34C109.5
O6—C32—C37115.3 (3)H34A—C34—H34C109.5
C31—C32—C37121.7 (3)H34B—C34—H34C109.5
C35—C33—C36110.6 (4)C33—C35—H35A109.5
C35—C33—C34109.0 (3)C33—C35—H35B109.5
C36—C33—C34108.5 (3)H35A—C35—H35B109.5
C35—C33—C30108.8 (3)C33—C35—H35C109.5
C36—C33—C30105.8 (3)H35A—C35—H35C109.5
C34—C33—C30114.0 (3)H35B—C35—H35C109.5
C38—C37—C40108.3 (3)C33—C36—H36A109.5
C38—C37—C32109.6 (3)C33—C36—H36B109.5
C40—C37—C32113.1 (3)H36A—C36—H36B109.5
C38—C37—C39109.7 (4)C33—C36—H36C109.5
C40—C37—C39109.6 (3)H36A—C36—H36C109.5
C32—C37—C39106.6 (3)H36B—C36—H36C109.5
N1—C1—H1A118.0C37—C38—H38A109.5
C2—C1—H1A118.0C37—C38—H38B109.5
C1—C2—H2A119.6H38A—C38—H38B109.5
C3—C2—H2A119.6C37—C38—H38C109.5
C5—C4—H4A120.3H38A—C38—H38C109.5
C3—C4—H4A120.3H38B—C38—H38C109.5
N1—C5—H5A117.1C37—C39—H39A109.5
C4—C5—H5A117.1C37—C39—H39B109.5
N2—C6—H6A109.5H39A—C39—H39B109.5
N2—C6—H6B109.5C37—C39—H39C109.5
H6A—C6—H6B109.5H39A—C39—H39C109.5
N2—C6—H6C109.5H39B—C39—H39C109.5
H6A—C6—H6C109.5C37—C40—H40A109.5
H6B—C6—H6C109.5C37—C40—H40B109.5
N2—C7—H7A109.5H40A—C40—H40B109.5
N2—C7—H7B109.5C37—C40—H40C109.5
H7A—C7—H7B109.5H40A—C40—H40C109.5
N2—C7—H7C109.5H40B—C40—H40C109.5
H7A—C7—H7C109.5
(II) Tris(1,3-di-tert-butyl-propane-1,3-dionato)(4-dimethylaminopyridine)samarium(III) top
Crystal data top
[Sm(C11H19O2)3(C7H10N2)]F(000) = 862
Mr = 822.31Dx = 1.264 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
a = 10.9846 (5) ÅCell parameters from 4928 reflections
b = 18.9758 (8) Åθ = 2.2–27.8°
c = 11.0865 (5) ŵ = 1.40 mm1
β = 110.833 (2)°T = 160 K
V = 2159.80 (17) Å3Prism, colourless
Z = 20.50 × 0.50 × 0.25 mm
Data collection top
Siemens SMART CCD
diffractometer
7953 independent reflections
Radiation source: fine-focus sealed tube6733 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.025
Detector resolution: 8.192 pixels mm-1θmax = 28.8°, θmin = 2.0°
ω rotation with narrow frames scansh = 1412
Absorption correction: multi-scan
(SADABS; Sheldrick, 1997)
k = 1325
Tmin = 0.578, Tmax = 0.704l = 1415
13396 measured reflections
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.026 w = 1/[σ2(Fo2) + (0.0202P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.047(Δ/σ)max = 0.003
S = 0.94Δρmax = 0.65 e Å3
7953 reflectionsΔρmin = 0.49 e Å3
463 parametersExtinction correction: SHELXTL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
1 restraintExtinction coefficient: 0.00091 (13)
Primary atom site location: heavy-atom methodAbsolute structure: Flack (1983); 2642 Friedel pairs
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.007 (7)
Special details top

Experimental. Each data collection nominally covered over a hemisphere of reciprocal space, by a combination of three sets of exposures; each set had a different φ angle for the crystal and each exposure covered 0.3° in ω.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Sm0.766607 (13)0.749890 (12)0.808759 (12)0.02455 (4)
N10.7285 (3)0.70142 (15)0.5810 (3)0.0313 (6)
N20.6769 (3)0.62563 (19)0.2101 (3)0.0430 (8)
O10.95876 (18)0.7439 (3)0.98822 (18)0.0313 (6)
O20.8407 (2)0.63324 (12)0.8362 (2)0.0330 (5)
O30.6282 (2)0.83801 (13)0.6886 (2)0.0339 (6)
O40.8919 (2)0.82766 (13)0.7351 (2)0.0331 (6)
O50.5631 (2)0.69905 (12)0.7858 (2)0.0305 (5)
O60.6981 (2)0.79663 (13)0.9679 (2)0.0314 (6)
C10.6107 (3)0.6881 (2)0.4943 (3)0.0420 (10)
H1A0.53710.69750.51790.050*
C20.5888 (3)0.6616 (2)0.3723 (3)0.0427 (10)
H2A0.50250.65140.31640.051*
C30.6938 (3)0.64958 (19)0.3306 (3)0.0331 (8)
C40.8163 (3)0.6634 (2)0.4220 (3)0.0402 (9)
H4A0.89220.65520.40170.048*
C50.8277 (3)0.6887 (2)0.5412 (3)0.0402 (9)
H5A0.91300.69790.60040.048*
C60.5458 (4)0.6151 (3)0.1170 (4)0.0565 (13)
H6A0.49570.58600.15580.085*
H6B0.55050.59140.04030.085*
H6C0.50280.66090.09220.085*
C70.7816 (4)0.6271 (3)0.1601 (4)0.0576 (12)
H7A0.81520.67520.16480.086*
H7B0.74900.61130.07000.086*
H7C0.85170.59560.21140.086*
C81.0332 (3)0.69689 (19)1.0569 (3)0.0254 (7)
C91.0235 (3)0.62531 (18)1.0254 (3)0.0270 (7)
H9A1.08510.59411.08230.032*
C100.9297 (3)0.59684 (18)0.9163 (3)0.0248 (7)
C111.1398 (3)0.72441 (18)1.1800 (3)0.0322 (8)
C121.2181 (4)0.6657 (2)1.2689 (3)0.0526 (11)
H12A1.28220.68661.34640.079*
H12B1.26320.63771.22340.079*
H12C1.15900.63531.29390.079*
C131.2314 (3)0.7704 (2)1.1361 (3)0.0485 (14)
H13A1.29630.79261.21150.073*
H13B1.18070.80691.07710.073*
H13C1.27560.74101.09170.073*
C141.0760 (3)0.7706 (2)1.2541 (3)0.0409 (12)
H14A1.14360.79201.32840.061*
H14B1.01860.74161.28410.061*
H14C1.02480.80781.19700.061*
C150.9265 (3)0.51740 (19)0.8853 (3)0.0324 (8)
C160.9480 (4)0.5102 (2)0.7555 (4)0.0545 (11)
H16A1.03550.52680.76560.082*
H16B0.88300.53850.68970.082*
H16C0.93900.46060.72890.082*
C171.0288 (4)0.4747 (2)0.9891 (4)0.0461 (10)
H17A1.01980.48301.07280.069*
H17B1.11590.48910.99350.069*
H17C1.01640.42440.96780.069*
C180.7902 (3)0.4893 (2)0.8711 (4)0.0416 (9)
H18A0.77700.49390.95360.062*
H18B0.78340.43960.84560.062*
H18C0.72350.51660.80490.062*
C190.6347 (3)0.89161 (19)0.6234 (3)0.0314 (8)
C200.7501 (3)0.9149 (2)0.6077 (3)0.0345 (8)
H20A0.74550.95590.55700.041*
C210.8714 (3)0.88129 (19)0.6624 (3)0.0304 (8)
C220.5052 (3)0.93128 (19)0.5589 (3)0.0351 (8)
C230.4567 (4)0.9520 (3)0.6676 (4)0.0654 (14)
H23A0.37200.97550.63080.098*
H23B0.51950.98420.72720.098*
H23C0.44770.90970.71420.098*
C240.5150 (6)0.9970 (4)0.4826 (5)0.0483 (14)
H24A0.42881.01860.44420.072*
H24B0.54750.98360.41420.072*
H24C0.57521.03080.54080.072*
C250.4092 (4)0.8801 (2)0.4671 (4)0.0596 (12)
H25A0.32430.90310.42830.089*
H25B0.40010.83830.51510.089*
H25C0.44170.86600.39900.089*
C260.9889 (3)0.9086 (2)0.6295 (3)0.0391 (9)
C271.1135 (4)0.8983 (3)0.7459 (4)0.0588 (13)
H27A1.18870.91130.72270.088*
H27B1.12090.84880.77280.088*
H27C1.11100.92820.81700.088*
C280.9962 (4)0.8630 (3)0.5189 (4)0.0639 (14)
H28A1.06860.87900.49370.096*
H28B0.91440.86700.44500.096*
H28C1.01030.81370.54700.096*
C290.9768 (4)0.9858 (3)0.5884 (5)0.0765 (16)
H29A1.05821.00140.57940.115*
H29B0.95931.01460.65380.115*
H29C0.90500.99110.50550.115*
C300.4675 (3)0.71808 (17)0.8178 (3)0.0270 (7)
C310.4752 (3)0.77199 (16)0.9065 (3)0.0288 (8)
H31A0.39720.78450.91980.035*
C320.5879 (3)0.80875 (18)0.9770 (3)0.0263 (7)
C330.3385 (3)0.6783 (2)0.7486 (3)0.0318 (8)
C340.2423 (3)0.6803 (2)0.8221 (4)0.0494 (11)
H34A0.21780.72920.83020.074*
H34B0.28400.65990.90820.074*
H34C0.16430.65300.77440.074*
C350.3674 (4)0.6026 (2)0.7280 (5)0.0722 (15)
H35A0.42900.60080.68220.108*
H35B0.28650.57870.67660.108*
H35C0.40550.57900.81170.108*
C360.2751 (4)0.7151 (3)0.6195 (3)0.0690 (16)
H36A0.33360.71310.57040.104*
H36B0.25800.76450.63430.104*
H36C0.19280.69160.57080.104*
C370.5876 (3)0.8649 (2)1.0769 (4)0.0334 (9)
C380.6888 (5)0.9199 (3)1.0852 (6)0.0757 (16)
H38A0.66380.94581.00340.113*
H38B0.77320.89711.10210.113*
H38C0.69520.95281.15540.113*
C390.6207 (5)0.8258 (3)1.2060 (4)0.0634 (13)
H39A0.55080.79241.20050.095*
H39B0.62960.85981.27510.095*
H39C0.70280.80011.22480.095*
C400.4568 (4)0.9016 (2)1.0466 (5)0.0546 (12)
H40A0.42850.92100.95900.082*
H40B0.46560.93981.10850.082*
H40C0.39210.86761.05260.082*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sm0.02617 (7)0.02620 (7)0.02198 (6)0.00443 (17)0.00943 (5)0.00068 (16)
N10.0393 (16)0.0280 (17)0.0268 (15)0.0042 (13)0.0120 (13)0.0015 (12)
N20.055 (2)0.046 (2)0.0313 (17)0.0004 (18)0.0195 (16)0.0080 (15)
O10.0332 (9)0.0249 (17)0.0313 (9)0.0018 (17)0.0061 (8)0.0020 (16)
O20.0323 (12)0.0263 (14)0.0331 (13)0.0017 (11)0.0027 (10)0.0030 (11)
O30.0320 (12)0.0354 (15)0.0379 (13)0.0050 (11)0.0169 (11)0.0105 (12)
O40.0272 (12)0.0363 (15)0.0354 (13)0.0016 (11)0.0106 (10)0.0016 (12)
O50.0314 (12)0.0288 (14)0.0326 (12)0.0009 (10)0.0132 (10)0.0040 (10)
O60.0278 (12)0.0418 (15)0.0261 (12)0.0040 (11)0.0113 (10)0.0086 (10)
C10.037 (2)0.063 (3)0.0302 (19)0.0021 (19)0.0173 (17)0.0027 (19)
C20.038 (2)0.061 (3)0.0290 (19)0.0105 (19)0.0117 (16)0.0062 (18)
C30.043 (2)0.031 (2)0.0276 (18)0.0018 (17)0.0158 (16)0.0005 (15)
C40.037 (2)0.056 (3)0.034 (2)0.0106 (19)0.0204 (17)0.0015 (19)
C50.0285 (18)0.057 (3)0.034 (2)0.0033 (18)0.0087 (16)0.0029 (18)
C60.065 (3)0.069 (4)0.028 (2)0.014 (3)0.007 (2)0.008 (2)
C70.072 (3)0.072 (4)0.038 (2)0.006 (3)0.030 (2)0.009 (2)
C80.0239 (16)0.034 (2)0.0224 (16)0.0015 (15)0.0125 (13)0.0037 (15)
C90.0256 (16)0.030 (2)0.0251 (17)0.0066 (15)0.0082 (14)0.0013 (14)
C100.0250 (16)0.0289 (19)0.0254 (16)0.0010 (14)0.0151 (14)0.0025 (14)
C110.0270 (17)0.041 (2)0.0238 (16)0.0023 (14)0.0039 (14)0.0074 (14)
C120.044 (2)0.063 (3)0.034 (2)0.002 (2)0.0074 (17)0.008 (2)
C130.0421 (19)0.065 (4)0.0414 (18)0.024 (2)0.0180 (16)0.021 (2)
C140.0402 (18)0.050 (3)0.0318 (17)0.0037 (17)0.0123 (15)0.0173 (17)
C150.0349 (19)0.028 (2)0.037 (2)0.0032 (16)0.0162 (16)0.0033 (16)
C160.091 (3)0.034 (2)0.049 (2)0.004 (2)0.039 (2)0.0153 (19)
C170.047 (2)0.025 (2)0.065 (3)0.0069 (18)0.017 (2)0.001 (2)
C180.041 (2)0.025 (2)0.053 (2)0.0090 (17)0.0098 (17)0.0047 (18)
C190.0366 (19)0.027 (2)0.0289 (18)0.0000 (16)0.0100 (15)0.0019 (15)
C200.0343 (19)0.036 (2)0.0353 (19)0.0017 (16)0.0147 (16)0.0096 (16)
C210.0348 (19)0.034 (2)0.0263 (17)0.0034 (16)0.0152 (15)0.0047 (16)
C220.0342 (19)0.031 (2)0.0373 (19)0.0047 (16)0.0087 (16)0.0087 (16)
C230.068 (3)0.071 (4)0.068 (3)0.037 (3)0.037 (2)0.022 (3)
C240.048 (3)0.045 (3)0.053 (3)0.010 (2)0.020 (2)0.020 (3)
C250.041 (2)0.055 (3)0.063 (3)0.002 (2)0.006 (2)0.011 (2)
C260.038 (2)0.044 (2)0.040 (2)0.0039 (18)0.0186 (17)0.0036 (18)
C270.039 (2)0.086 (4)0.054 (3)0.016 (2)0.019 (2)0.007 (2)
C280.064 (3)0.090 (4)0.056 (3)0.021 (3)0.043 (2)0.025 (3)
C290.059 (3)0.056 (3)0.130 (5)0.007 (3)0.053 (3)0.023 (3)
C300.0282 (17)0.0242 (17)0.0280 (18)0.0024 (14)0.0094 (15)0.0045 (14)
C310.0293 (17)0.026 (2)0.0359 (18)0.0000 (13)0.0174 (15)0.0033 (14)
C320.0343 (18)0.0233 (18)0.0260 (17)0.0005 (15)0.0164 (14)0.0007 (14)
C330.0316 (18)0.040 (2)0.0277 (17)0.0067 (16)0.0147 (15)0.0033 (16)
C340.044 (2)0.062 (3)0.049 (2)0.024 (2)0.0267 (19)0.015 (2)
C350.054 (3)0.046 (3)0.111 (4)0.019 (2)0.023 (3)0.037 (3)
C360.052 (3)0.106 (4)0.035 (2)0.024 (2)0.0022 (19)0.013 (2)
C370.0308 (19)0.035 (2)0.040 (2)0.0071 (17)0.0194 (17)0.0106 (17)
C380.076 (3)0.050 (3)0.125 (4)0.030 (3)0.065 (3)0.046 (3)
C390.091 (3)0.067 (4)0.031 (2)0.016 (3)0.020 (2)0.013 (2)
C400.051 (3)0.045 (3)0.076 (3)0.001 (2)0.034 (2)0.021 (2)
Geometric parameters (Å, º) top
Sm—O62.326 (2)C7—H7B0.980
Sm—O12.3323 (19)C7—H7C0.980
Sm—O32.333 (2)C9—H9A0.950
Sm—O22.341 (2)C12—H12A0.980
Sm—O42.354 (2)C12—H12B0.980
Sm—O52.364 (2)C12—H12C0.980
Sm—N12.578 (3)C13—H13A0.980
N1—C11.334 (4)C13—H13B0.980
N1—C51.334 (4)C13—H13C0.980
N2—C31.359 (4)C14—H14A0.980
N2—C71.444 (5)C14—H14B0.980
N2—C61.457 (5)C14—H14C0.980
O1—C81.265 (5)C16—H16A0.980
O2—C101.267 (4)C16—H16B0.980
O3—C191.265 (4)C16—H16C0.980
O4—C211.268 (4)C17—H17A0.980
O5—C301.275 (4)C17—H17B0.980
O6—C321.271 (4)C17—H17C0.980
C1—C21.383 (5)C18—H18A0.980
C2—C31.405 (5)C18—H18B0.980
C3—C41.392 (5)C18—H18C0.980
C4—C51.370 (5)C20—H20A0.950
C8—C91.397 (5)C23—H23A0.980
C8—C111.540 (4)C23—H23B0.980
C9—C101.389 (4)C23—H23C0.980
C10—C151.544 (5)C24—H24A0.980
C11—C141.531 (4)C24—H24B0.980
C11—C121.532 (5)C24—H24C0.980
C11—C131.536 (5)C25—H25A0.980
C15—C171.525 (5)C25—H25B0.980
C15—C181.544 (4)C25—H25C0.980
C15—C161.545 (5)C27—H27A0.980
C19—C201.411 (4)C27—H27B0.980
C19—C221.542 (5)C27—H27C0.980
C20—C211.406 (5)C28—H28A0.980
C21—C261.550 (5)C28—H28B0.980
C22—C251.525 (5)C28—H28C0.980
C22—C231.532 (5)C29—H29A0.980
C22—C241.532 (7)C29—H29B0.980
C26—C271.523 (5)C29—H29C0.980
C26—C281.526 (5)C31—H31A0.950
C26—C291.526 (6)C34—H34A0.980
C30—C311.401 (4)C34—H34B0.980
C30—C331.547 (4)C34—H34C0.980
C31—C321.393 (4)C35—H35A0.980
C32—C371.539 (5)C35—H35B0.980
C33—C351.506 (5)C35—H35C0.980
C33—C361.521 (5)C36—H36A0.980
C33—C341.547 (4)C36—H36B0.980
C37—C381.504 (5)C36—H36C0.980
C37—C401.522 (5)C38—H38A0.980
C37—C391.537 (6)C38—H38B0.980
C1—H1A0.950C38—H38C0.980
C2—H2A0.950C39—H39A0.980
C4—H4A0.950C39—H39B0.980
C5—H5A0.950C39—H39C0.980
C6—H6A0.980C40—H40A0.980
C6—H6B0.980C40—H40B0.980
C6—H6C0.980C40—H40C0.980
C7—H7A0.980
O6—Sm—O179.07 (8)H7B—C7—H7C109.5
O6—Sm—O380.72 (8)C10—C9—H9A117.9
O1—Sm—O3136.93 (13)C8—C9—H9A117.9
O6—Sm—O2116.96 (8)C11—C12—H12A109.5
O1—Sm—O271.06 (13)C11—C12—H12B109.5
O3—Sm—O2151.40 (8)H12A—C12—H12B109.5
O6—Sm—O4114.27 (8)C11—C12—H12C109.5
O1—Sm—O482.14 (10)H12A—C12—H12C109.5
O3—Sm—O472.26 (8)H12B—C12—H12C109.5
O2—Sm—O4114.76 (8)C11—C13—H13A109.5
O6—Sm—O571.87 (7)C11—C13—H13B109.5
O1—Sm—O5127.32 (9)H13A—C13—H13B109.5
O3—Sm—O580.31 (8)C11—C13—H13C109.5
O2—Sm—O584.24 (8)H13A—C13—H13C109.5
O4—Sm—O5149.98 (8)H13B—C13—H13C109.5
O6—Sm—N1153.57 (8)C11—C14—H14A109.5
O1—Sm—N1126.90 (9)C11—C14—H14B109.5
O3—Sm—N181.42 (9)H14A—C14—H14B109.5
O2—Sm—N173.60 (8)C11—C14—H14C109.5
O4—Sm—N178.16 (8)H14A—C14—H14C109.5
O5—Sm—N186.04 (8)H14B—C14—H14C109.5
C1—N1—C5115.2 (3)C15—C16—H16A109.5
C1—N1—Sm123.4 (2)C15—C16—H16B109.5
C5—N1—Sm121.4 (2)H16A—C16—H16B109.5
C3—N2—C7121.5 (3)C15—C16—H16C109.5
C3—N2—C6119.8 (3)H16A—C16—H16C109.5
C7—N2—C6116.9 (3)H16B—C16—H16C109.5
C8—O1—Sm138.0 (3)C15—C17—H17A109.5
C10—O2—Sm138.8 (2)C15—C17—H17B109.5
C19—O3—Sm138.2 (2)H17A—C17—H17B109.5
C21—O4—Sm136.9 (2)C15—C17—H17C109.5
C30—O5—Sm134.1 (2)H17A—C17—H17C109.5
C32—O6—Sm134.7 (2)H17B—C17—H17C109.5
N1—C1—C2124.1 (3)C15—C18—H18A109.5
C1—C2—C3120.3 (3)C15—C18—H18B109.5
N2—C3—C4122.5 (3)H18A—C18—H18B109.5
N2—C3—C2122.4 (3)C15—C18—H18C109.5
C4—C3—C2115.1 (3)H18A—C18—H18C109.5
C5—C4—C3120.1 (3)H18B—C18—H18C109.5
N1—C5—C4125.3 (3)C21—C20—H20A118.0
O1—C8—C9124.0 (3)C19—C20—H20A118.0
O1—C8—C11114.8 (3)C22—C23—H23A109.5
C9—C8—C11121.1 (3)C22—C23—H23B109.5
C10—C9—C8124.2 (3)H23A—C23—H23B109.5
O2—C10—C9123.2 (3)C22—C23—H23C109.5
O2—C10—C15115.2 (3)H23A—C23—H23C109.5
C9—C10—C15121.6 (3)H23B—C23—H23C109.5
C14—C11—C12109.3 (3)C22—C24—H24A109.5
C14—C11—C13108.7 (3)C22—C24—H24B109.5
C12—C11—C13109.6 (3)H24A—C24—H24B109.5
C14—C11—C8108.7 (2)C22—C24—H24C109.5
C12—C11—C8113.6 (3)H24A—C24—H24C109.5
C13—C11—C8106.8 (3)H24B—C24—H24C109.5
C17—C15—C10113.5 (3)C22—C25—H25A109.5
C17—C15—C18108.8 (3)C22—C25—H25B109.5
C10—C15—C18107.7 (3)H25A—C25—H25B109.5
C17—C15—C16109.9 (3)C22—C25—H25C109.5
C10—C15—C16107.2 (3)H25A—C25—H25C109.5
C18—C15—C16109.7 (3)H25B—C25—H25C109.5
O3—C19—C20124.0 (3)C26—C27—H27A109.5
O3—C19—C22115.3 (3)C26—C27—H27B109.5
C20—C19—C22120.7 (3)H27A—C27—H27B109.5
C21—C20—C19124.0 (3)C26—C27—H27C109.5
O4—C21—C20124.5 (3)H27A—C27—H27C109.5
O4—C21—C26116.3 (3)H27B—C27—H27C109.5
C20—C21—C26119.2 (3)C26—C28—H28A109.5
C25—C22—C23109.7 (3)C26—C28—H28B109.5
C25—C22—C24108.6 (4)H28A—C28—H28B109.5
C23—C22—C24109.7 (4)C26—C28—H28C109.5
C25—C22—C19107.6 (3)H28A—C28—H28C109.5
C23—C22—C19106.4 (3)H28B—C28—H28C109.5
C24—C22—C19114.8 (3)C26—C29—H29A109.5
C27—C26—C28108.6 (3)C26—C29—H29B109.5
C27—C26—C29109.4 (4)H29A—C29—H29B109.5
C28—C26—C29109.2 (4)C26—C29—H29C109.5
C27—C26—C21109.3 (3)H29A—C29—H29C109.5
C28—C26—C21106.6 (3)H29B—C29—H29C109.5
C29—C26—C21113.6 (3)C32—C31—H31A117.3
O5—C30—C31123.5 (3)C30—C31—H31A117.3
O5—C30—C33115.1 (3)C33—C34—H34A109.5
C31—C30—C33121.4 (3)C33—C34—H34B109.5
C32—C31—C30125.4 (3)H34A—C34—H34B109.5
O6—C32—C31123.1 (3)C33—C34—H34C109.5
O6—C32—C37115.4 (3)H34A—C34—H34C109.5
C31—C32—C37121.4 (3)H34B—C34—H34C109.5
C35—C33—C36110.3 (4)C33—C35—H35A109.5
C35—C33—C34108.9 (3)C33—C35—H35B109.5
C36—C33—C34108.3 (3)H35A—C35—H35B109.5
C35—C33—C30109.6 (3)C33—C35—H35C109.5
C36—C33—C30105.9 (3)H35A—C35—H35C109.5
C34—C33—C30113.8 (3)H35B—C35—H35C109.5
C38—C37—C40108.4 (4)C33—C36—H36A109.5
C38—C37—C39110.7 (4)C33—C36—H36B109.5
C40—C37—C39108.6 (3)H36A—C36—H36B109.5
C38—C37—C32109.5 (3)C33—C36—H36C109.5
C40—C37—C32113.7 (3)H36A—C36—H36C109.5
C39—C37—C32106.0 (3)H36B—C36—H36C109.5
N1—C1—H1A118.0C37—C38—H38A109.5
C2—C1—H1A118.0C37—C38—H38B109.5
C1—C2—H2A119.9H38A—C38—H38B109.5
C3—C2—H2A119.9C37—C38—H38C109.5
C5—C4—H4A120.0H38A—C38—H38C109.5
C3—C4—H4A120.0H38B—C38—H38C109.5
N1—C5—H5A117.3C37—C39—H39A109.5
C4—C5—H5A117.3C37—C39—H39B109.5
N2—C6—H6A109.5H39A—C39—H39B109.5
N2—C6—H6B109.5C37—C39—H39C109.5
H6A—C6—H6B109.5H39A—C39—H39C109.5
N2—C6—H6C109.5H39B—C39—H39C109.5
H6A—C6—H6C109.5C37—C40—H40A109.5
H6B—C6—H6C109.5C37—C40—H40B109.5
N2—C7—H7A109.5H40A—C40—H40B109.5
N2—C7—H7B109.5C37—C40—H40C109.5
H7A—C7—H7B109.5H40A—C40—H40C109.5
N2—C7—H7C109.5H40B—C40—H40C109.5
H7A—C7—H7C109.5
 

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