Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806015601/hk2033sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806015601/hk2033Isup2.hkl |
CCDC reference: 610806
Data collection: COLLECT (Nonius, 2000); cell refinement: DENZO and SCALEPACK (Otwinowski & Minor, 1997)'; data reduction: DENZO and SCALEPACK; program(s) used to solve structure: SHELXTL (Bruker, 2001); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL and Materials Studio (Accelrys, 2002); software used to prepare material for publication: SHELXTL.
[Li3(C9H6NO)3] | Z = 2 |
Mr = 453.27 | F(000) = 468 |
Triclinic, P1 | Dx = 1.309 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.6725 (3) Å | Cell parameters from 9226 reflections |
b = 11.765 (4) Å | θ = 1.0–27.5° |
c = 11.8623 (4) Å | µ = 0.08 mm−1 |
α = 63.043 (1)° | T = 296 K |
β = 74.089 (1)° | Plate, yellow |
γ = 77.357 (1)° | 0.76 × 0.45 × 0.05 mm |
V = 1150.0 (4) Å3 |
Nonius Kappa CCD diffractometer | 5275 independent reflections |
Radiation source: fine-focus sealed tube | 2683 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.108 |
Detector resolution: 9 pixels mm-1 | θmax = 27.6°, θmin = 4.1° |
ω scans | h = −12→12 |
Absorption correction: multi-scan (SORTAV; Blessing, 1995) | k = −15→15 |
Tmin = 0.697, Tmax = 0.987 | l = −15→15 |
20408 measured reflections |
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)] = 0.061 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.191 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0983P)2] where P = (Fo2 + 2Fc2)/3 |
5275 reflections | (Δ/σ)max < 0.001 |
325 parameters | Δρmax = 0.19 e Å−3 |
0 restraints | Δρmin = −0.24 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 | ||
O1 | 0.13279 (15) | 0.44049 (14) | 0.34206 (13) | 0.0525 (4) | |
O2 | 0.16845 (16) | 0.55865 (14) | 0.54821 (13) | 0.0544 (4) | |
O3 | −0.01466 (16) | 0.30751 (13) | 0.66942 (13) | 0.0546 (4) | |
N1 | 0.1355 (2) | 0.18428 (18) | 0.44237 (16) | 0.0534 (5) | |
C1 | 0.2184 (2) | 0.2440 (2) | 0.32157 (18) | 0.0458 (5) | |
C2 | 0.2109 (2) | 0.3806 (2) | 0.2681 (2) | 0.0469 (5) | |
N2 | 0.3805 (2) | 0.63742 (18) | 0.33723 (19) | 0.0586 (5) | |
N3 | 0.0193 (2) | 0.32295 (19) | 0.88169 (18) | 0.0588 (5) | |
C20 | −0.0716 (2) | 0.2202 (2) | 0.78630 (19) | 0.0508 (5) | |
C3 | 0.2857 (3) | 0.4424 (2) | 0.1455 (2) | 0.0588 (6) | |
H3 | 0.2778 | 0.5315 | 0.1070 | 0.071* | |
C6 | 0.3114 (2) | 0.1739 (2) | 0.2542 (2) | 0.0559 (6) | |
C10 | 0.3925 (2) | 0.64854 (19) | 0.4440 (2) | 0.0502 (5) | |
C11 | 0.2790 (2) | 0.6056 (2) | 0.5554 (2) | 0.0518 (5) | |
C19 | −0.0596 (2) | 0.2302 (2) | 0.89885 (19) | 0.0520 (6) | |
C8 | 0.2412 (3) | −0.0181 (3) | 0.4369 (3) | 0.0787 (8) | |
H8 | 0.2481 | −0.1072 | 0.4792 | 0.094* | |
C15 | 0.5101 (3) | 0.7004 (2) | 0.4433 (3) | 0.0657 (7) | |
C5 | 0.3895 (3) | 0.2423 (3) | 0.1289 (2) | 0.0701 (7) | |
H5 | 0.4506 | 0.1983 | 0.0826 | 0.084* | |
C9 | 0.1487 (3) | 0.0570 (2) | 0.4961 (2) | 0.0669 (7) | |
H9 | 0.0932 | 0.0156 | 0.5778 | 0.080* | |
C4 | 0.3750 (3) | 0.3734 (3) | 0.0758 (2) | 0.0687 (7) | |
H4 | 0.4247 | 0.4180 | −0.0076 | 0.082* | |
C7 | 0.3199 (3) | 0.0396 (3) | 0.3186 (3) | 0.0737 (8) | |
H7 | 0.3811 | −0.0099 | 0.2783 | 0.088* | |
C21 | −0.1436 (3) | 0.1253 (2) | 0.8030 (3) | 0.0705 (7) | |
H21 | −0.1485 | 0.1153 | 0.7308 | 0.085* | |
C12 | 0.2908 (3) | 0.6152 (2) | 0.6623 (2) | 0.0730 (7) | |
H12 | 0.2195 | 0.5870 | 0.7367 | 0.088* | |
C24 | −0.1278 (3) | 0.1470 (3) | 1.0225 (2) | 0.0706 (7) | |
C27 | 0.0328 (3) | 0.3297 (3) | 0.9872 (3) | 0.0774 (8) | |
H27 | 0.0883 | 0.3900 | 0.9776 | 0.093* | |
C18 | 0.4828 (3) | 0.6781 (3) | 0.2337 (3) | 0.0825 (9) | |
H18 | 0.4742 | 0.6707 | 0.1612 | 0.099* | |
C16 | 0.6169 (3) | 0.7402 (3) | 0.3265 (4) | 0.0885 (10) | |
H16 | 0.6981 | 0.7732 | 0.3222 | 0.106* | |
C17 | 0.6001 (4) | 0.7300 (3) | 0.2240 (4) | 0.0989 (11) | |
H17 | 0.6676 | 0.7581 | 0.1469 | 0.119* | |
C14 | 0.5155 (4) | 0.7094 (3) | 0.5554 (4) | 0.1003 (12) | |
H14 | 0.5919 | 0.7445 | 0.5570 | 0.120* | |
C26 | −0.0329 (4) | 0.2498 (4) | 1.1120 (3) | 0.0995 (11) | |
H26 | −0.0206 | 0.2575 | 1.1832 | 0.119* | |
C13 | 0.4091 (5) | 0.6670 (3) | 0.6624 (3) | 0.0988 (11) | |
H13 | 0.4146 | 0.6723 | 0.7370 | 0.119* | |
C23 | −0.2075 (4) | 0.0516 (3) | 1.0321 (3) | 0.0922 (10) | |
H23 | −0.2563 | −0.0028 | 1.1117 | 0.111* | |
C25 | −0.1131 (4) | 0.1628 (4) | 1.1283 (3) | 0.1020 (11) | |
H25 | −0.1598 | 0.1122 | 1.2108 | 0.122* | |
C22 | −0.2097 (3) | 0.0431 (3) | 0.9229 (3) | 0.0884 (9) | |
H22 | −0.2576 | −0.0205 | 0.9290 | 0.106* | |
Li1 | 0.1976 (4) | 0.5615 (3) | 0.3804 (3) | 0.0546 (9) | |
Li2 | 0.0182 (4) | 0.3229 (3) | 0.4963 (3) | 0.0521 (9) | |
Li3 | 0.0466 (4) | 0.4381 (4) | 0.6909 (3) | 0.0527 (9) |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0514 (9) | 0.0558 (9) | 0.0535 (9) | −0.0090 (7) | 0.0005 (7) | −0.0305 (7) |
O2 | 0.0498 (9) | 0.0629 (9) | 0.0523 (9) | −0.0142 (7) | −0.0052 (7) | −0.0249 (7) |
O3 | 0.0655 (10) | 0.0510 (9) | 0.0445 (8) | −0.0120 (7) | −0.0026 (7) | −0.0199 (7) |
N1 | 0.0537 (11) | 0.0599 (12) | 0.0519 (10) | −0.0073 (9) | −0.0108 (9) | −0.0273 (9) |
C1 | 0.0440 (12) | 0.0554 (12) | 0.0462 (11) | −0.0058 (9) | −0.0097 (9) | −0.0277 (10) |
C2 | 0.0411 (12) | 0.0578 (13) | 0.0520 (12) | −0.0044 (9) | −0.0079 (9) | −0.0331 (10) |
N2 | 0.0502 (12) | 0.0541 (11) | 0.0690 (12) | −0.0073 (9) | −0.0018 (10) | −0.0286 (9) |
N3 | 0.0538 (12) | 0.0682 (12) | 0.0575 (11) | −0.0002 (10) | −0.0105 (9) | −0.0323 (10) |
C20 | 0.0544 (13) | 0.0491 (12) | 0.0464 (12) | −0.0016 (10) | −0.0109 (10) | −0.0192 (10) |
C3 | 0.0610 (15) | 0.0581 (13) | 0.0584 (14) | −0.0115 (11) | −0.0037 (11) | −0.0278 (11) |
C6 | 0.0543 (14) | 0.0619 (14) | 0.0627 (14) | 0.0016 (11) | −0.0124 (11) | −0.0388 (12) |
C10 | 0.0404 (12) | 0.0386 (11) | 0.0695 (14) | −0.0035 (9) | −0.0148 (10) | −0.0190 (10) |
C11 | 0.0521 (13) | 0.0445 (11) | 0.0568 (13) | −0.0029 (10) | −0.0158 (11) | −0.0179 (10) |
C19 | 0.0500 (13) | 0.0551 (13) | 0.0417 (11) | 0.0006 (10) | −0.0063 (9) | −0.0171 (10) |
C8 | 0.095 (2) | 0.0513 (15) | 0.088 (2) | 0.0043 (14) | −0.0269 (17) | −0.0285 (14) |
C15 | 0.0547 (15) | 0.0464 (13) | 0.0956 (19) | −0.0027 (11) | −0.0341 (15) | −0.0200 (13) |
C5 | 0.0641 (16) | 0.0877 (19) | 0.0724 (17) | −0.0010 (14) | 0.0005 (13) | −0.0567 (15) |
C9 | 0.0789 (18) | 0.0577 (15) | 0.0585 (14) | −0.0131 (13) | −0.0155 (13) | −0.0160 (12) |
C4 | 0.0683 (17) | 0.0825 (18) | 0.0551 (14) | −0.0160 (14) | 0.0081 (12) | −0.0369 (13) |
C7 | 0.0770 (19) | 0.0669 (17) | 0.0887 (19) | 0.0086 (14) | −0.0197 (15) | −0.0480 (15) |
C21 | 0.0815 (19) | 0.0557 (14) | 0.0705 (16) | −0.0109 (13) | −0.0200 (14) | −0.0191 (13) |
C12 | 0.096 (2) | 0.0649 (16) | 0.0619 (15) | −0.0093 (14) | −0.0280 (14) | −0.0226 (12) |
C24 | 0.0703 (17) | 0.0761 (17) | 0.0423 (13) | 0.0002 (14) | −0.0053 (11) | −0.0122 (12) |
C27 | 0.0710 (18) | 0.099 (2) | 0.0838 (19) | 0.0074 (15) | −0.0280 (15) | −0.0570 (17) |
C18 | 0.0681 (19) | 0.0821 (19) | 0.0857 (19) | −0.0143 (15) | 0.0196 (15) | −0.0423 (16) |
C16 | 0.0397 (15) | 0.0560 (15) | 0.142 (3) | −0.0159 (12) | −0.0119 (17) | −0.0164 (18) |
C17 | 0.065 (2) | 0.085 (2) | 0.117 (3) | −0.0129 (16) | 0.0186 (19) | −0.035 (2) |
C14 | 0.105 (3) | 0.0653 (18) | 0.138 (3) | −0.0176 (18) | −0.076 (2) | −0.0170 (19) |
C26 | 0.113 (3) | 0.135 (3) | 0.0533 (18) | 0.016 (2) | −0.0275 (17) | −0.0484 (19) |
C13 | 0.159 (4) | 0.0735 (19) | 0.089 (2) | −0.007 (2) | −0.075 (2) | −0.0297 (17) |
C23 | 0.092 (2) | 0.0716 (19) | 0.0680 (19) | −0.0228 (16) | 0.0023 (16) | 0.0046 (14) |
C25 | 0.111 (3) | 0.124 (3) | 0.0468 (16) | 0.003 (2) | −0.0105 (16) | −0.0254 (18) |
C22 | 0.097 (2) | 0.0637 (17) | 0.091 (2) | −0.0248 (16) | −0.0214 (18) | −0.0124 (16) |
Li1 | 0.049 (2) | 0.052 (2) | 0.055 (2) | −0.0134 (17) | 0.0023 (17) | −0.0206 (16) |
Li2 | 0.064 (2) | 0.0492 (19) | 0.0471 (19) | −0.0122 (17) | −0.0124 (17) | −0.0205 (16) |
Li3 | 0.054 (2) | 0.063 (2) | 0.0425 (18) | −0.0083 (17) | −0.0044 (16) | −0.0259 (16) |
O1—C2 | 1.342 (2) | C15—C16 | 1.430 (4) |
O1—Li2 | 1.937 (4) | C5—C4 | 1.366 (4) |
O1—Li1 | 1.939 (4) | C5—H5 | 0.9300 |
O1—Li3i | 1.996 (4) | C9—H9 | 0.9300 |
O2—C11 | 1.345 (3) | C4—H4 | 0.9300 |
O2—Li1 | 1.918 (4) | C7—H7 | 0.9300 |
O2—Li3 | 1.930 (4) | C21—C22 | 1.375 (4) |
O2—Li2i | 2.058 (4) | C21—H21 | 0.9300 |
O3—C20 | 1.348 (2) | C12—C13 | 1.410 (4) |
O3—Li3 | 1.901 (4) | C12—H12 | 0.9300 |
O3—Li2 | 1.919 (4) | C24—C25 | 1.397 (4) |
O3—Li1i | 2.100 (4) | C24—C23 | 1.442 (4) |
N1—C9 | 1.327 (3) | C27—C26 | 1.401 (4) |
N1—C1 | 1.376 (3) | C27—H27 | 0.9300 |
N1—Li2 | 2.023 (4) | C18—C17 | 1.356 (5) |
C1—C6 | 1.416 (3) | C18—H18 | 0.9300 |
C1—C2 | 1.428 (3) | C16—C17 | 1.330 (5) |
C2—C3 | 1.365 (3) | C16—H16 | 0.9300 |
N2—C18 | 1.313 (3) | C17—H17 | 0.9300 |
N2—C10 | 1.368 (3) | C14—C13 | 1.361 (4) |
N2—Li1 | 1.992 (4) | C14—H14 | 0.9300 |
N3—C27 | 1.332 (3) | C26—C25 | 1.331 (5) |
N3—C19 | 1.376 (3) | C26—H26 | 0.9300 |
N3—Li3 | 2.019 (4) | C13—H13 | 0.9300 |
C20—C21 | 1.355 (3) | C23—C22 | 1.349 (4) |
C20—C19 | 1.429 (3) | C23—H23 | 0.9300 |
C20—Li1i | 2.709 (4) | C25—H25 | 0.9300 |
C3—C4 | 1.413 (3) | C22—H22 | 0.9300 |
C3—H3 | 0.9300 | Li1—O3i | 2.100 (4) |
C6—C7 | 1.404 (3) | Li1—Li2i | 2.690 (5) |
C6—C5 | 1.412 (3) | Li1—C20i | 2.709 (4) |
C10—C15 | 1.401 (3) | Li1—Li3i | 2.718 (5) |
C10—C11 | 1.431 (3) | Li2—O2i | 2.058 (4) |
C11—C12 | 1.359 (3) | Li2—Li1i | 2.690 (5) |
C19—C24 | 1.412 (3) | Li2—Li3i | 2.749 (5) |
C8—C7 | 1.337 (4) | Li3—O1i | 1.996 (4) |
C8—C9 | 1.395 (4) | Li3—Li1i | 2.718 (5) |
C8—H8 | 0.9300 | Li3—Li2i | 2.749 (5) |
C15—C14 | 1.397 (4) | ||
C2—O1—Li2 | 110.58 (17) | N3—C27—C26 | 122.8 (3) |
C2—O1—Li1 | 126.77 (16) | N3—C27—H27 | 118.6 |
Li2—O1—Li1 | 110.17 (16) | C26—C27—H27 | 118.6 |
C2—O1—Li3i | 126.05 (16) | N2—C18—C17 | 125.3 (3) |
Li2—O1—Li3i | 88.68 (16) | N2—C18—H18 | 117.3 |
Li1—O1—Li3i | 87.34 (16) | C17—C18—H18 | 117.3 |
C11—O2—Li1 | 110.00 (17) | C17—C16—C15 | 120.1 (3) |
C11—O2—Li3 | 126.27 (17) | C17—C16—H16 | 120.0 |
Li1—O2—Li3 | 118.51 (17) | C15—C16—H16 | 120.0 |
C11—O2—Li2i | 119.77 (16) | C16—C17—C18 | 118.9 (3) |
Li1—O2—Li2i | 85.07 (16) | C16—C17—H17 | 120.6 |
Li3—O2—Li2i | 87.11 (16) | C18—C17—H17 | 120.6 |
C20—O3—Li3 | 109.02 (17) | C13—C14—C15 | 120.2 (3) |
C20—O3—Li2 | 134.12 (18) | C13—C14—H14 | 119.9 |
Li3—O3—Li2 | 116.84 (16) | C15—C14—H14 | 119.9 |
C20—O3—Li1i | 101.32 (15) | C25—C26—C27 | 119.8 (3) |
Li3—O3—Li1i | 85.41 (16) | C25—C26—H26 | 120.1 |
Li2—O3—Li1i | 83.89 (16) | C27—C26—H26 | 120.1 |
C9—N1—C1 | 117.4 (2) | C14—C13—C12 | 121.2 (3) |
C9—N1—Li2 | 135.1 (2) | C14—C13—H13 | 119.4 |
C1—N1—Li2 | 107.50 (17) | C12—C13—H13 | 119.4 |
N1—C1—C6 | 122.0 (2) | C22—C23—C24 | 118.5 (2) |
N1—C1—C2 | 117.04 (18) | C22—C23—H23 | 120.7 |
C6—C1—C2 | 120.92 (19) | C24—C23—H23 | 120.7 |
O1—C2—C3 | 123.9 (2) | C26—C25—C24 | 120.6 (3) |
O1—C2—C1 | 118.15 (18) | C26—C25—H25 | 119.7 |
C3—C2—C1 | 117.99 (19) | C24—C25—H25 | 119.7 |
C18—N2—C10 | 117.5 (2) | C23—C22—C21 | 122.3 (3) |
C18—N2—Li1 | 134.8 (2) | C23—C22—H22 | 118.9 |
C10—N2—Li1 | 107.67 (18) | C21—C22—H22 | 118.9 |
C27—N3—C19 | 117.3 (2) | O2—Li1—O1 | 125.75 (19) |
C27—N3—Li3 | 136.5 (2) | O2—Li1—N2 | 86.98 (18) |
C19—N3—Li3 | 104.55 (18) | O1—Li1—N2 | 136.6 (2) |
O3—C20—C21 | 123.5 (2) | O2—Li1—O3i | 94.71 (16) |
O3—C20—C19 | 118.5 (2) | O1—Li1—O3i | 91.25 (17) |
C21—C20—C19 | 118.0 (2) | N2—Li1—O3i | 116.02 (18) |
O3—C20—Li1i | 49.47 (12) | O2—Li1—Li2i | 49.66 (12) |
C21—C20—Li1i | 105.17 (18) | O1—Li1—Li2i | 113.06 (18) |
C19—C20—Li1i | 112.87 (16) | N2—Li1—Li2i | 109.97 (18) |
C2—C3—C4 | 121.3 (2) | O3i—Li1—Li2i | 45.18 (11) |
C2—C3—H3 | 119.4 | O2—Li1—C20i | 112.55 (17) |
C4—C3—H3 | 119.4 | O1—Li1—C20i | 97.94 (17) |
C7—C6—C5 | 124.5 (2) | N2—Li1—C20i | 92.96 (14) |
C7—C6—C1 | 116.8 (2) | O3i—Li1—C20i | 29.21 (8) |
C5—C6—C1 | 118.6 (2) | Li2i—Li1—C20i | 67.95 (12) |
N2—C10—C15 | 121.3 (2) | O2—Li1—Li3i | 115.05 (17) |
N2—C10—C11 | 116.91 (19) | O1—Li1—Li3i | 47.20 (12) |
C15—C10—C11 | 121.8 (2) | N2—Li1—Li3i | 148.65 (19) |
O2—C11—C12 | 124.3 (2) | O3i—Li1—Li3i | 44.21 (12) |
O2—C11—C10 | 118.4 (2) | Li2i—Li1—Li3i | 74.00 (14) |
C12—C11—C10 | 117.3 (2) | C20i—Li1—Li3i | 58.83 (12) |
N3—C19—C24 | 122.1 (2) | O3—Li2—O1 | 127.8 (2) |
N3—C19—C20 | 117.72 (19) | O3—Li2—N1 | 122.42 (19) |
C24—C19—C20 | 120.2 (2) | O1—Li2—N1 | 85.52 (16) |
C7—C8—C9 | 119.1 (2) | O3—Li2—O2i | 96.07 (17) |
C7—C8—H8 | 120.5 | O1—Li2—O2i | 90.84 (15) |
C9—C8—H8 | 120.5 | N1—Li2—O2i | 133.27 (19) |
C14—C15—C10 | 118.3 (3) | O3—Li2—Li1i | 50.93 (13) |
C14—C15—C16 | 124.7 (3) | O1—Li2—Li1i | 114.13 (17) |
C10—C15—C16 | 116.9 (3) | N1—Li2—Li1i | 159.4 (2) |
C4—C5—C6 | 119.8 (2) | O2i—Li2—Li1i | 45.27 (12) |
C4—C5—H5 | 120.1 | O3—Li2—Li3i | 117.07 (18) |
C6—C5—H5 | 120.1 | O1—Li2—Li3i | 46.54 (11) |
N1—C9—C8 | 123.6 (2) | N1—Li2—Li3i | 119.14 (17) |
N1—C9—H9 | 118.2 | O2i—Li2—Li3i | 44.52 (11) |
C8—C9—H9 | 118.2 | Li1i—Li2—Li3i | 74.89 (14) |
C5—C4—C3 | 121.2 (2) | O3—Li3—O2 | 119.69 (18) |
C5—C4—H4 | 119.4 | O3—Li3—O1i | 95.66 (17) |
C3—C4—H4 | 119.4 | O2—Li3—O1i | 92.92 (16) |
C8—C7—C6 | 121.0 (2) | O3—Li3—N3 | 87.65 (16) |
C8—C7—H7 | 119.5 | O2—Li3—N3 | 143.9 (2) |
C6—C7—H7 | 119.5 | O1i—Li3—N3 | 108.41 (17) |
C20—C21—C22 | 122.3 (3) | O3—Li3—Li1i | 50.38 (12) |
C20—C21—H21 | 118.8 | O2—Li3—Li1i | 110.08 (17) |
C22—C21—H21 | 118.8 | O1i—Li3—Li1i | 45.46 (12) |
C11—C12—C13 | 121.2 (3) | N3—Li3—Li1i | 105.61 (17) |
C11—C12—H12 | 119.4 | O3—Li3—Li2i | 111.41 (17) |
C13—C12—H12 | 119.4 | O2—Li3—Li2i | 48.37 (12) |
C25—C24—C19 | 117.2 (3) | O1i—Li3—Li2i | 44.78 (12) |
C25—C24—C23 | 124.2 (3) | N3—Li3—Li2i | 146.44 (19) |
C19—C24—C23 | 118.6 (3) | Li1i—Li3—Li2i | 71.10 (14) |
C9—N1—C1—C6 | 1.9 (3) | C11—O2—Li1—Li3i | −157.18 (17) |
Li2—N1—C1—C6 | −178.6 (2) | Li3—O2—Li1—Li3i | 46.8 (3) |
C9—N1—C1—C2 | −175.9 (2) | Li2i—O2—Li1—Li3i | −37.24 (19) |
Li2—N1—C1—C2 | 3.6 (2) | C2—O1—Li1—O2 | −133.0 (2) |
Li2—O1—C2—C3 | 170.3 (2) | Li2—O1—Li1—O2 | 4.9 (3) |
Li1—O1—C2—C3 | −52.0 (3) | Li3i—O1—Li1—O2 | 92.5 (2) |
Li3i—O1—C2—C3 | 66.2 (3) | C2—O1—Li1—N2 | −1.1 (4) |
Li2—O1—C2—C1 | −10.9 (3) | Li2—O1—Li1—N2 | 136.8 (3) |
Li1—O1—C2—C1 | 126.8 (2) | Li3i—O1—Li1—N2 | −135.6 (3) |
Li3i—O1—C2—C1 | −115.0 (2) | C2—O1—Li1—O3i | 130.32 (18) |
N1—C1—C2—O1 | 4.8 (3) | Li2—O1—Li1—O3i | −91.78 (17) |
C6—C1—C2—O1 | −173.01 (18) | Li3i—O1—Li1—O3i | −4.17 (15) |
N1—C1—C2—C3 | −176.28 (19) | C2—O1—Li1—Li2i | 171.12 (17) |
C6—C1—C2—C3 | 5.9 (3) | Li2—O1—Li1—Li2i | −51.0 (3) |
Li3—O3—C20—C21 | 170.2 (2) | Li3i—O1—Li1—Li2i | 36.63 (19) |
Li2—O3—C20—C21 | −11.2 (4) | C2—O1—Li1—C20i | 101.8 (2) |
Li1i—O3—C20—C21 | 81.2 (3) | Li2—O1—Li1—C20i | −120.32 (16) |
Li3—O3—C20—C19 | −7.7 (3) | Li3i—O1—Li1—C20i | −32.72 (14) |
Li2—O3—C20—C19 | 170.8 (2) | C2—O1—Li1—Li3i | 134.5 (2) |
Li1i—O3—C20—C19 | −96.7 (2) | Li2—O1—Li1—Li3i | −87.61 (17) |
Li3—O3—C20—Li1i | 89.01 (18) | C18—N2—Li1—O2 | −178.5 (2) |
Li2—O3—C20—Li1i | −92.5 (3) | C10—N2—Li1—O2 | 0.07 (19) |
O1—C2—C3—C4 | 175.1 (2) | C18—N2—Li1—O1 | 38.8 (4) |
C1—C2—C3—C4 | −3.7 (3) | C10—N2—Li1—O1 | −142.7 (3) |
N1—C1—C6—C7 | −2.5 (3) | C18—N2—Li1—O3i | −84.7 (3) |
C2—C1—C6—C7 | 175.2 (2) | C10—N2—Li1—O3i | 93.8 (2) |
N1—C1—C6—C5 | 178.0 (2) | C18—N2—Li1—Li2i | −133.6 (3) |
C2—C1—C6—C5 | −4.3 (3) | C10—N2—Li1—Li2i | 44.9 (2) |
C18—N2—C10—C15 | −0.5 (3) | C18—N2—Li1—C20i | −66.1 (3) |
Li1—N2—C10—C15 | −179.35 (19) | C10—N2—Li1—C20i | 112.52 (16) |
C18—N2—C10—C11 | 179.1 (2) | C18—N2—Li1—Li3i | −41.8 (5) |
Li1—N2—C10—C11 | 0.2 (2) | C10—N2—Li1—Li3i | 136.8 (4) |
Li1—O2—C11—C12 | −179.4 (2) | C20—O3—Li2—O1 | −168.1 (2) |
Li3—O2—C11—C12 | −25.6 (3) | Li3—O3—Li2—O1 | 10.4 (3) |
Li2i—O2—C11—C12 | 84.7 (3) | Li1i—O3—Li2—O1 | 92.1 (3) |
Li1—O2—C11—C10 | 0.6 (3) | C20—O3—Li2—N1 | −56.0 (4) |
Li3—O2—C11—C10 | 154.34 (19) | Li3—O3—Li2—N1 | 122.5 (2) |
Li2i—O2—C11—C10 | −95.3 (2) | Li1i—O3—Li2—N1 | −155.8 (2) |
N2—C10—C11—O2 | −0.6 (3) | C20—O3—Li2—O2i | 96.1 (2) |
C15—C10—C11—O2 | 179.00 (19) | Li3—O3—Li2—O2i | −85.4 (2) |
N2—C10—C11—C12 | 179.4 (2) | Li1i—O3—Li2—O2i | −3.72 (15) |
C15—C10—C11—C12 | −1.0 (3) | C20—O3—Li2—Li1i | 99.9 (2) |
C27—N3—C19—C24 | 1.7 (3) | Li3—O3—Li2—Li1i | −81.70 (19) |
Li3—N3—C19—C24 | −166.2 (2) | C20—O3—Li2—Li3i | 137.5 (2) |
C27—N3—C19—C20 | −178.4 (2) | Li3—O3—Li2—Li3i | −44.1 (3) |
Li3—N3—C19—C20 | 13.6 (3) | Li1i—O3—Li2—Li3i | 37.6 (2) |
O3—C20—C19—N3 | −4.9 (3) | C2—O1—Li2—O3 | 138.3 (2) |
C21—C20—C19—N3 | 177.1 (2) | Li1—O1—Li2—O3 | −6.7 (3) |
Li1i—C20—C19—N3 | −59.9 (2) | Li3i—O1—Li2—O3 | −93.3 (3) |
O3—C20—C19—C24 | 174.94 (19) | C2—O1—Li2—N1 | 10.02 (19) |
C21—C20—C19—C24 | −3.1 (3) | Li1—O1—Li2—N1 | −134.98 (16) |
Li1i—C20—C19—C24 | 119.9 (2) | Li3i—O1—Li2—N1 | 138.35 (15) |
N2—C10—C15—C14 | 179.8 (2) | C2—O1—Li2—O2i | −123.33 (16) |
C11—C10—C15—C14 | 0.2 (3) | Li1—O1—Li2—O2i | 91.68 (17) |
N2—C10—C15—C16 | −0.4 (3) | Li3i—O1—Li2—O2i | 5.00 (15) |
C11—C10—C15—C16 | −179.9 (2) | C2—O1—Li2—Li1i | −163.45 (18) |
C7—C6—C5—C4 | −179.0 (3) | Li1—O1—Li2—Li1i | 51.6 (3) |
C1—C6—C5—C4 | 0.5 (4) | Li3i—O1—Li2—Li1i | −35.1 (2) |
C1—N1—C9—C8 | 0.0 (4) | C2—O1—Li2—Li3i | −128.33 (18) |
Li2—N1—C9—C8 | −179.3 (2) | Li1—O1—Li2—Li3i | 86.68 (18) |
C7—C8—C9—N1 | −1.2 (4) | C9—N1—Li2—O3 | 39.2 (4) |
C6—C5—C4—C3 | 1.7 (4) | C1—N1—Li2—O3 | −140.1 (2) |
C2—C3—C4—C5 | 0.0 (4) | C9—N1—Li2—O1 | 172.0 (2) |
C9—C8—C7—C6 | 0.6 (4) | C1—N1—Li2—O1 | −7.39 (18) |
C5—C6—C7—C8 | −179.3 (3) | C9—N1—Li2—O2i | −101.1 (3) |
C1—C6—C7—C8 | 1.2 (4) | C1—N1—Li2—O2i | 79.5 (3) |
O3—C20—C21—C22 | −175.2 (2) | C9—N1—Li2—Li1i | −25.2 (7) |
C19—C20—C21—C22 | 2.8 (4) | C1—N1—Li2—Li1i | 155.5 (5) |
Li1i—C20—C21—C22 | −124.1 (3) | C9—N1—Li2—Li3i | −154.5 (2) |
O2—C11—C12—C13 | −179.2 (2) | C1—N1—Li2—Li3i | 26.1 (3) |
C10—C11—C12—C13 | 0.9 (4) | C20—O3—Li3—O2 | 167.2 (2) |
N3—C19—C24—C25 | 0.5 (4) | Li2—O3—Li3—O2 | −11.6 (3) |
C20—C19—C24—C25 | −179.3 (2) | Li1i—O3—Li3—O2 | −92.3 (2) |
N3—C19—C24—C23 | −179.5 (2) | C20—O3—Li3—O1i | −96.12 (17) |
C20—C19—C24—C23 | 0.7 (4) | Li2—O3—Li3—O1i | 85.1 (2) |
C19—N3—C27—C26 | −2.0 (4) | Li1i—O3—Li3—O1i | 4.28 (15) |
Li3—N3—C27—C26 | 160.9 (3) | C20—O3—Li3—N3 | 12.15 (19) |
C10—N2—C18—C17 | 0.2 (4) | Li2—O3—Li3—N3 | −166.67 (17) |
Li1—N2—C18—C17 | 178.7 (3) | Li1i—O3—Li3—N3 | 112.55 (15) |
C14—C15—C16—C17 | −178.6 (3) | C20—O3—Li3—Li1i | −100.41 (17) |
C10—C15—C16—C17 | 1.6 (4) | Li2—O3—Li3—Li1i | 80.78 (19) |
C15—C16—C17—C18 | −1.9 (5) | C20—O3—Li3—Li2i | −139.46 (17) |
N2—C18—C17—C16 | 1.0 (5) | Li2—O3—Li3—Li2i | 41.7 (3) |
C10—C15—C14—C13 | 0.8 (4) | Li1i—O3—Li3—Li2i | −39.06 (18) |
C16—C15—C14—C13 | −179.0 (3) | C11—O2—Li3—O3 | −141.4 (2) |
N3—C27—C26—C25 | −0.1 (5) | Li1—O2—Li3—O3 | 10.4 (3) |
C15—C14—C13—C12 | −1.0 (5) | Li2i—O2—Li3—O3 | 93.2 (2) |
C11—C12—C13—C14 | 0.1 (5) | C11—O2—Li3—O1i | 120.39 (19) |
C25—C24—C23—C22 | −177.8 (3) | Li1—O2—Li3—O1i | −87.8 (2) |
C19—C24—C23—C22 | 2.1 (4) | Li2i—O2—Li3—O1i | −5.03 (15) |
C27—C26—C25—C24 | 2.5 (5) | C11—O2—Li3—N3 | −6.9 (5) |
C19—C24—C25—C26 | −2.7 (5) | Li1—O2—Li3—N3 | 144.9 (3) |
C23—C24—C25—C26 | 177.3 (3) | Li2i—O2—Li3—N3 | −132.3 (4) |
C24—C23—C22—C21 | −2.6 (5) | C11—O2—Li3—Li1i | 163.58 (18) |
C20—C21—C22—C23 | 0.1 (5) | Li1—O2—Li3—Li1i | −44.6 (3) |
C11—O2—Li1—O1 | 148.8 (2) | Li2i—O2—Li3—Li1i | 38.16 (18) |
Li3—O2—Li1—O1 | −7.2 (3) | C11—O2—Li3—Li2i | 125.4 (2) |
Li2i—O2—Li1—O1 | −91.3 (2) | Li1—O2—Li3—Li2i | −82.80 (19) |
C11—O2—Li1—N2 | −0.36 (19) | C27—N3—Li3—O3 | −178.5 (3) |
Li3—O2—Li1—N2 | −156.42 (16) | C19—N3—Li3—O3 | −14.12 (19) |
Li2i—O2—Li1—N2 | 119.58 (16) | C27—N3—Li3—O2 | 39.8 (5) |
C11—O2—Li1—O3i | −116.23 (17) | C19—N3—Li3—O2 | −155.8 (3) |
Li3—O2—Li1—O3i | 87.71 (19) | C27—N3—Li3—O1i | −83.3 (3) |
Li2i—O2—Li1—O3i | 3.70 (15) | C19—N3—Li3—O1i | 81.1 (2) |
C11—O2—Li1—Li2i | −119.94 (18) | C27—N3—Li3—Li1i | −130.9 (3) |
Li3—O2—Li1—Li2i | 84.00 (19) | C19—N3—Li3—Li1i | 33.5 (2) |
C11—O2—Li1—C20i | −92.3 (2) | C27—N3—Li3—Li2i | −51.7 (5) |
Li3—O2—Li1—C20i | 111.63 (19) | C19—N3—Li3—Li2i | 112.7 (4) |
Li2i—O2—Li1—C20i | 27.63 (17) |
Symmetry code: (i) −x, −y+1, −z+1. |