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The structure of the title compound, [Li(C8H16O4)2][Li(C6H17BN)2], is composed of bis­[(N,N-diisopropyl­amino)borohydride(1-)]lithium(I) anions and Li+ cations which are eight-coordinated by two 12-crown-4 ether mol­ecules.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806051142/hb2217sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806051142/hb2217Isup2.hkl
Contains datablock I

CCDC reference: 633861

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.084
  • wR factor = 0.176
  • Data-to-parameter ratio = 19.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 44 Perc. PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.15 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.97 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for B2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N2 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C11 - C12 ... 1.40 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1991); software used to prepare material for publication: SHELXL97.

Bis(12-crown-4)lithium(I) bis[(N,N-diisopropylamino)borohydride(1-)]lithium(I) top
Crystal data top
[Li(C8H16O4)2][Li(C6H17BN)2]Z = 2
Mr = 594.33F(000) = 656
Triclinic, P1Dx = 1.065 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.2918 (12) ÅCell parameters from 9247 reflections
b = 14.5424 (14) Åθ = 3.6–26.3°
c = 14.8057 (13) ŵ = 0.07 mm1
α = 116.790 (7)°T = 173 K
β = 105.314 (8)°Block, colourless
γ = 94.850 (9)°0.24 × 0.22 × 0.19 mm
V = 1853.7 (4) Å3
Data collection top
Stoe IPDS-II two-circle
diffractometer
3312 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.096
Graphite monochromatorθmax = 26.4°, θmin = 3.6°
ω scansh = 1212
23964 measured reflectionsk = 1818
7468 independent reflectionsl = 1818
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.084H-atom parameters constrained
wR(F2) = 0.176 w = 1/[σ2(Fo2) + (0.0581P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.95(Δ/σ)max < 0.001
7468 reflectionsΔρmax = 0.49 e Å3
382 parametersΔρmin = 0.32 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0110 (15)
Special details top

Experimental. The NMR spectra were recorded on Bruker AV 300 and AV 400 spectrometers. NMR measurements were performed in undeuterated THF solution. C6D6 (approximately 0.1 ml) was added to the sample to provide a lock signal. 1H NMR shifts are reported relative to tetramethylsilane and were referenced against residual solvent peaks (C6D5H: δ = 7.16; Gottlieb et al., 1997). The 7Li NMR spectrum was referenced against external LiCl in D2O (ca 9.7 mol kg-1). Abbreviations: s = singlet, d = dublet, m = multiplet, n.o. = not observed. 1H NMR (THF, 400.13 MHz): δ n.o. (BH3), 0.99 (d, 3JHH = 6.6 Hz, 6 H, CH3), 2.83 (m, 2 H, CH) p.p.m. 7Li{1H} NMR (THF, 116.60 MHz): δ = -0.52 (s) p.p.m.

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

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Li10.7647 (8)0.2792 (6)0.2620 (5)0.0380 (17)
N10.6404 (3)0.3817 (3)0.2600 (2)0.0297 (8)
B10.7083 (5)0.3750 (4)0.1764 (3)0.0298 (10)
H1A0.67280.30420.11290.045*
H1B0.80900.38840.20800.045*
H1C0.68590.42820.15530.045*
N20.8854 (3)0.1723 (2)0.2538 (2)0.0259 (7)
B20.8339 (7)0.1848 (6)0.3478 (4)0.0568 (17)
H2A0.89090.15630.38870.085*
H2B0.73690.14580.31840.085*
H2C0.84170.26000.39530.085*
C110.6959 (7)0.4881 (4)0.3601 (3)0.0610 (16)
H110.79670.50280.36950.073*
C120.6990 (9)0.4915 (4)0.4568 (4)0.104 (3)
H12A0.73040.43040.45880.155*
H12B0.60580.48930.46180.155*
H12C0.76290.55710.51760.155*
C130.6519 (6)0.5800 (4)0.3486 (4)0.0525 (13)
H13A0.65690.57370.28090.079*
H13B0.71380.64680.40910.079*
H13C0.55660.57910.34850.079*
C140.4901 (5)0.3462 (4)0.2238 (4)0.0536 (13)
H140.46300.39030.28740.064*
C150.4501 (6)0.2356 (4)0.2010 (6)0.084 (2)
H15A0.50620.22830.26110.125*
H15B0.46590.18720.13500.125*
H15C0.35180.21810.19190.125*
C160.4034 (5)0.3609 (5)0.1333 (4)0.0671 (16)
H16A0.43020.43490.15090.101*
H16B0.30510.34300.12400.101*
H16C0.41890.31440.06650.101*
C210.8442 (4)0.0657 (3)0.1569 (3)0.0380 (10)
H210.90940.06440.11700.046*
C220.8514 (6)0.0279 (4)0.1804 (5)0.0703 (17)
H22A0.94530.01700.22730.105*
H22B0.82860.09440.11270.105*
H22C0.78500.03120.21630.105*
C230.6979 (5)0.0473 (4)0.0821 (3)0.0449 (12)
H23A0.69330.10560.06610.067*
H23B0.63070.04420.11740.067*
H23C0.67630.01980.01500.067*
C241.0326 (4)0.2283 (3)0.2924 (3)0.0324 (10)
H241.04520.29760.35760.039*
C251.1394 (5)0.1730 (4)0.3290 (4)0.0434 (11)
H25A1.11630.15640.38090.065*
H25B1.23230.22010.36280.065*
H25C1.13760.10720.26650.065*
C261.0695 (5)0.2553 (4)0.2125 (4)0.0419 (11)
H26A1.00220.29130.19000.063*
H26B1.06730.19000.14940.063*
H26C1.16260.30210.24670.063*
Li20.7601 (7)0.2453 (5)0.7488 (4)0.0262 (14)
O310.6061 (3)0.26003 (19)0.60775 (19)0.0283 (6)
C320.6668 (4)0.3320 (3)0.5803 (3)0.0279 (9)
H32A0.59440.35920.54740.033*
H32B0.71390.29570.52830.033*
C330.7695 (4)0.4215 (3)0.6828 (3)0.0301 (9)
H33A0.81670.47150.66660.036*
H33B0.72000.46050.73170.036*
O340.8714 (3)0.3832 (2)0.73530 (19)0.0286 (6)
C350.9808 (4)0.3613 (3)0.6909 (3)0.0307 (10)
H35A1.04240.42820.71030.037*
H35B0.94190.31800.61160.037*
C361.0603 (4)0.3016 (3)0.7378 (3)0.0324 (10)
H36A1.13550.28320.70760.039*
H36B1.10330.34750.81670.039*
O370.9715 (3)0.2064 (2)0.71465 (18)0.0304 (7)
C380.9517 (4)0.1182 (3)0.6117 (3)0.0301 (9)
H38A1.03320.08660.61410.036*
H38B0.93880.14090.55690.036*
C390.8233 (4)0.0384 (3)0.5847 (3)0.0293 (9)
H39A0.80360.02280.51220.035*
H39B0.84100.01210.63690.035*
O400.7050 (3)0.0833 (2)0.58723 (18)0.0266 (6)
C410.6396 (4)0.0903 (3)0.4923 (3)0.0263 (9)
H41A0.59140.01890.43040.032*
H41B0.70960.12310.47400.032*
C420.5383 (4)0.1573 (3)0.5177 (3)0.0296 (10)
H42A0.49060.16410.45440.035*
H42B0.46750.12240.53370.035*
O510.6631 (3)0.3805 (2)0.85411 (18)0.0281 (6)
C520.7740 (4)0.4584 (3)0.9503 (3)0.0282 (9)
H52A0.73450.50711.00220.034*
H52B0.83200.50080.93210.034*
C530.8625 (4)0.4053 (3)1.0009 (3)0.0300 (9)
H53A0.93870.45901.06660.036*
H53B0.80600.36401.02100.036*
O540.9179 (3)0.33607 (19)0.92266 (17)0.0257 (6)
C550.9812 (4)0.2650 (3)0.9516 (3)0.0246 (9)
H55A1.03800.30391.02900.030*
H55B1.04370.23770.91010.030*
C560.8742 (4)0.1727 (3)0.9299 (3)0.0298 (9)
H56A0.92020.12200.94580.036*
H56B0.81590.19820.97550.036*
O570.7906 (3)0.1224 (2)0.81807 (18)0.0315 (7)
C580.6627 (4)0.0541 (3)0.7907 (3)0.0318 (10)
H58A0.67660.01670.83300.038*
H58B0.63160.00010.71360.038*
C590.5526 (4)0.1135 (3)0.8121 (3)0.0301 (10)
H59A0.46400.06400.79070.036*
H59B0.58010.16580.88960.036*
O600.5373 (3)0.1667 (2)0.74892 (19)0.0312 (7)
C610.4586 (4)0.2457 (3)0.7762 (3)0.0311 (9)
H61A0.37750.21930.78930.037*
H61B0.42380.25870.71500.037*
C620.5440 (4)0.3481 (3)0.8747 (3)0.0306 (9)
H62A0.48950.40290.88910.037*
H62B0.57270.33780.93810.037*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Li10.047 (4)0.045 (4)0.032 (3)0.022 (4)0.021 (3)0.021 (3)
N10.0215 (18)0.043 (2)0.0297 (17)0.0118 (16)0.0130 (14)0.0189 (16)
B10.031 (3)0.034 (3)0.031 (2)0.014 (2)0.017 (2)0.018 (2)
N20.031 (2)0.0318 (19)0.0272 (16)0.0146 (15)0.0154 (15)0.0204 (15)
B20.063 (4)0.098 (5)0.052 (3)0.038 (4)0.036 (3)0.059 (4)
C110.097 (5)0.054 (3)0.035 (2)0.046 (3)0.027 (3)0.017 (2)
C120.199 (8)0.045 (4)0.048 (3)0.006 (4)0.011 (4)0.029 (3)
C130.068 (4)0.047 (3)0.054 (3)0.030 (3)0.032 (3)0.026 (3)
C140.034 (3)0.078 (4)0.064 (3)0.013 (3)0.023 (2)0.045 (3)
C150.033 (3)0.040 (3)0.135 (5)0.010 (3)0.011 (3)0.018 (3)
C160.034 (3)0.088 (4)0.059 (3)0.026 (3)0.000 (2)0.027 (3)
C210.033 (3)0.031 (2)0.048 (2)0.009 (2)0.013 (2)0.018 (2)
C220.049 (3)0.042 (3)0.119 (5)0.017 (3)0.009 (3)0.049 (3)
C230.041 (3)0.037 (3)0.045 (3)0.008 (2)0.006 (2)0.015 (2)
C240.030 (2)0.040 (3)0.032 (2)0.010 (2)0.0098 (18)0.021 (2)
C250.034 (3)0.048 (3)0.051 (3)0.014 (2)0.004 (2)0.032 (2)
C260.034 (3)0.053 (3)0.056 (3)0.013 (2)0.018 (2)0.039 (2)
Li20.031 (4)0.024 (3)0.018 (3)0.002 (3)0.007 (3)0.007 (3)
O310.0329 (16)0.0251 (15)0.0275 (13)0.0028 (12)0.0120 (12)0.0133 (12)
C320.037 (2)0.027 (2)0.028 (2)0.0117 (19)0.0131 (18)0.0184 (18)
C330.042 (3)0.024 (2)0.031 (2)0.0092 (19)0.0173 (19)0.0154 (18)
O340.0296 (16)0.0341 (16)0.0273 (13)0.0067 (13)0.0135 (12)0.0173 (13)
C350.028 (2)0.035 (2)0.030 (2)0.0021 (19)0.0133 (18)0.0155 (19)
C360.023 (2)0.038 (2)0.029 (2)0.0003 (19)0.0078 (17)0.0118 (19)
O370.0368 (17)0.0313 (16)0.0184 (12)0.0021 (13)0.0102 (12)0.0090 (12)
C380.034 (2)0.034 (2)0.0241 (19)0.0140 (19)0.0152 (18)0.0117 (18)
C390.042 (3)0.020 (2)0.0241 (19)0.0119 (19)0.0115 (18)0.0088 (17)
O400.0289 (16)0.0333 (15)0.0224 (12)0.0073 (12)0.0104 (11)0.0166 (12)
C410.033 (2)0.023 (2)0.0164 (17)0.0011 (18)0.0040 (16)0.0089 (17)
C420.032 (2)0.023 (2)0.0198 (18)0.0025 (18)0.0038 (17)0.0079 (17)
O510.0225 (15)0.0326 (16)0.0234 (13)0.0015 (12)0.0087 (11)0.0101 (12)
C520.025 (2)0.023 (2)0.0246 (19)0.0018 (17)0.0105 (17)0.0017 (17)
C530.031 (2)0.032 (2)0.0185 (18)0.0021 (19)0.0089 (17)0.0059 (18)
O540.0303 (16)0.0315 (15)0.0189 (12)0.0100 (12)0.0132 (11)0.0123 (12)
C550.022 (2)0.035 (2)0.0202 (17)0.0070 (18)0.0064 (16)0.0157 (17)
C560.030 (2)0.037 (2)0.0213 (18)0.0049 (19)0.0028 (17)0.0168 (18)
O570.0260 (16)0.0411 (17)0.0194 (12)0.0010 (13)0.0019 (11)0.0132 (12)
C580.038 (3)0.027 (2)0.0230 (19)0.0002 (19)0.0028 (18)0.0118 (18)
C590.030 (2)0.032 (2)0.032 (2)0.0006 (19)0.0102 (18)0.0214 (19)
O600.0371 (17)0.0292 (16)0.0243 (13)0.0043 (13)0.0086 (12)0.0124 (12)
C610.021 (2)0.039 (3)0.033 (2)0.0075 (19)0.0095 (18)0.017 (2)
C620.032 (2)0.035 (2)0.030 (2)0.0112 (19)0.0191 (19)0.0155 (19)
Geometric parameters (Å, º) top
Li1—N12.049 (8)Li2—O602.475 (7)
Li1—N22.053 (8)O31—C421.426 (4)
N1—C141.457 (5)O31—C321.436 (4)
N1—C111.501 (6)C32—C331.501 (5)
N1—B11.545 (5)C32—H32A0.9900
B1—H1A0.9800C32—H32B0.9900
B1—H1B0.9800C33—O341.440 (4)
B1—H1C0.9800C33—H33A0.9900
N2—C241.484 (5)C33—H33B0.9900
N2—C211.485 (5)O34—C351.437 (5)
N2—B21.557 (6)C35—C361.506 (6)
B2—H2A0.9800C35—H35A0.9900
B2—H2B0.9800C35—H35B0.9900
B2—H2C0.9800C36—O371.436 (4)
C11—C121.403 (7)C36—H36A0.9900
C11—C131.512 (6)C36—H36B0.9900
C11—H111.0000O37—C381.428 (4)
C12—H12A0.9800C38—C391.514 (6)
C12—H12B0.9800C38—H38A0.9900
C12—H12C0.9800C38—H38B0.9900
C13—H13A0.9800C39—O401.432 (5)
C13—H13B0.9800C39—H39A0.9900
C13—H13C0.9800C39—H39B0.9900
C14—C151.482 (7)O40—C411.442 (4)
C14—C161.516 (6)C41—C421.491 (6)
C14—H141.0000C41—H41A0.9900
C15—H15A0.9800C41—H41B0.9900
C15—H15B0.9800C42—H42A0.9900
C15—H15C0.9800C42—H42B0.9900
C16—H16A0.9800O51—C621.430 (4)
C16—H16B0.9800O51—C521.443 (4)
C16—H16C0.9800C52—C531.506 (5)
C21—C231.532 (6)C52—H52A0.9900
C21—C221.552 (6)C52—H52B0.9900
C21—H211.0000C53—O541.441 (4)
C22—H22A0.9800C53—H53A0.9900
C22—H22B0.9800C53—H53B0.9900
C22—H22C0.9800O54—C551.429 (4)
C23—H23A0.9800C55—C561.514 (5)
C23—H23B0.9800C55—H55A0.9900
C23—H23C0.9800C55—H55B0.9900
C24—C261.527 (5)C56—O571.437 (4)
C24—C251.541 (5)C56—H56A0.9900
C24—H241.0000C56—H56B0.9900
C25—H25A0.9800O57—C581.421 (5)
C25—H25B0.9800C58—C591.496 (6)
C25—H25C0.9800C58—H58A0.9900
C26—H26A0.9800C58—H58B0.9900
C26—H26B0.9800C59—O601.447 (4)
C26—H26C0.9800C59—H59A0.9900
Li2—O542.317 (6)C59—H59B0.9900
Li2—O342.338 (6)O60—C611.432 (5)
Li2—O402.360 (6)C61—C621.503 (5)
Li2—O312.374 (6)C61—H61A0.9900
Li2—O512.383 (7)C61—H61B0.9900
Li2—O372.417 (7)C62—H62A0.9900
Li2—O572.433 (6)C62—H62B0.9900
N1—Li1—N2176.4 (4)O37—Li2—O60143.5 (3)
C14—N1—C11112.7 (4)O57—Li2—O6069.00 (18)
C14—N1—B1118.3 (3)C42—O31—C32113.5 (3)
C11—N1—B1111.0 (3)C42—O31—Li2110.1 (2)
C14—N1—Li1120.7 (3)C32—O31—Li2114.5 (3)
C11—N1—Li1112.1 (3)O31—C32—C33107.0 (3)
B1—N1—Li177.6 (3)O31—C32—H32A110.3
N1—B1—H1A109.5C33—C32—H32A110.3
N1—B1—H1B109.5O31—C32—H32B110.3
H1A—B1—H1B109.5C33—C32—H32B110.3
N1—B1—H1C109.5H32A—C32—H32B108.6
H1A—B1—H1C109.5O34—C33—C32111.3 (3)
H1B—B1—H1C109.5O34—C33—H33A109.4
C24—N2—C21115.0 (3)C32—C33—H33A109.4
C24—N2—B2112.4 (3)O34—C33—H33B109.4
C21—N2—B2117.6 (4)C32—C33—H33B109.4
C24—N2—Li1108.5 (3)H33A—C33—H33B108.0
C21—N2—Li1120.2 (3)C35—O34—C33113.5 (3)
B2—N2—Li177.6 (3)C35—O34—Li2115.5 (3)
N2—B2—H2A109.5C33—O34—Li2109.6 (3)
N2—B2—H2B109.5O34—C35—C36106.8 (3)
H2A—B2—H2B109.5O34—C35—H35A110.4
N2—B2—H2C109.5C36—C35—H35A110.4
H2A—B2—H2C109.5O34—C35—H35B110.4
H2B—B2—H2C109.5C36—C35—H35B110.4
C12—C11—N1116.9 (4)H35A—C35—H35B108.6
C12—C11—C13114.5 (4)O37—C36—C35111.3 (3)
N1—C11—C13115.6 (4)O37—C36—H36A109.4
C12—C11—H11102.2C35—C36—H36A109.4
N1—C11—H11102.2O37—C36—H36B109.4
C13—C11—H11102.2C35—C36—H36B109.4
C11—C12—H12A109.5H36A—C36—H36B108.0
C11—C12—H12B109.5C38—O37—C36113.8 (3)
H12A—C12—H12B109.5C38—O37—Li2114.8 (3)
C11—C12—H12C109.5C36—O37—Li2109.3 (3)
H12A—C12—H12C109.5O37—C38—C39106.8 (3)
H12B—C12—H12C109.5O37—C38—H38A110.4
C11—C13—H13A109.5C39—C38—H38A110.4
C11—C13—H13B109.5O37—C38—H38B110.4
H13A—C13—H13B109.5C39—C38—H38B110.4
C11—C13—H13C109.5H38A—C38—H38B108.6
H13A—C13—H13C109.5O40—C39—C38112.0 (3)
H13B—C13—H13C109.5O40—C39—H39A109.2
N1—C14—C15110.5 (4)C38—C39—H39A109.2
N1—C14—C16118.1 (4)O40—C39—H39B109.2
C15—C14—C16111.0 (5)C38—C39—H39B109.2
N1—C14—H14105.4H39A—C39—H39B107.9
C15—C14—H14105.4C39—O40—C41114.3 (3)
C16—C14—H14105.4C39—O40—Li2110.2 (3)
C14—C15—H15A109.5C41—O40—Li2113.5 (2)
C14—C15—H15B109.5O40—C41—C42106.6 (3)
H15A—C15—H15B109.5O40—C41—H41A110.4
C14—C15—H15C109.5C42—C41—H41A110.4
H15A—C15—H15C109.5O40—C41—H41B110.4
H15B—C15—H15C109.5C42—C41—H41B110.4
C14—C16—H16A109.5H41A—C41—H41B108.6
C14—C16—H16B109.5O31—C42—C41111.1 (3)
H16A—C16—H16B109.5O31—C42—H42A109.4
C14—C16—H16C109.5C41—C42—H42A109.4
H16A—C16—H16C109.5O31—C42—H42B109.4
H16B—C16—H16C109.5C41—C42—H42B109.4
N2—C21—C23110.4 (3)H42A—C42—H42B108.0
N2—C21—C22114.9 (4)C62—O51—C52113.4 (3)
C23—C21—C22109.2 (4)C62—O51—Li2117.7 (3)
N2—C21—H21107.4C52—O51—Li2108.0 (3)
C23—C21—H21107.4O51—C52—C53110.5 (3)
C22—C21—H21107.4O51—C52—H52A109.5
C21—C22—H22A109.5C53—C52—H52A109.5
C21—C22—H22B109.5O51—C52—H52B109.5
H22A—C22—H22B109.5C53—C52—H52B109.5
C21—C22—H22C109.5H52A—C52—H52B108.1
H22A—C22—H22C109.5O54—C53—C52107.3 (3)
H22B—C22—H22C109.5O54—C53—H53A110.3
C21—C23—H23A109.5C52—C53—H53A110.3
C21—C23—H23B109.5O54—C53—H53B110.3
H23A—C23—H23B109.5C52—C53—H53B110.3
C21—C23—H23C109.5H53A—C53—H53B108.5
H23A—C23—H23C109.5C55—O54—C53113.2 (3)
H23B—C23—H23C109.5C55—O54—Li2110.9 (3)
N2—C24—C26113.2 (3)C53—O54—Li2113.7 (3)
N2—C24—C25115.2 (3)O54—C55—C56111.6 (3)
C26—C24—C25109.5 (4)O54—C55—H55A109.3
N2—C24—H24106.1C56—C55—H55A109.3
C26—C24—H24106.1O54—C55—H55B109.3
C25—C24—H24106.1C56—C55—H55B109.3
C24—C25—H25A109.5H55A—C55—H55B108.0
C24—C25—H25B109.5O57—C56—C55106.9 (3)
H25A—C25—H25B109.5O57—C56—H56A110.3
C24—C25—H25C109.5C55—C56—H56A110.3
H25A—C25—H25C109.5O57—C56—H56B110.3
H25B—C25—H25C109.5C55—C56—H56B110.3
C24—C26—H26A109.5H56A—C56—H56B108.6
C24—C26—H26B109.5C58—O57—C56114.1 (3)
H26A—C26—H26B109.5C58—O57—Li2112.0 (3)
C24—C26—H26C109.5C56—O57—Li2113.5 (3)
H26A—C26—H26C109.5O57—C58—C59112.0 (3)
H26B—C26—H26C109.5O57—C58—H58A109.2
O54—Li2—O3482.7 (2)C59—C58—H58A109.2
O54—Li2—O40140.7 (3)O57—C58—H58B109.2
O34—Li2—O40110.4 (2)C59—C58—H58B109.2
O54—Li2—O31145.9 (3)H58A—C58—H58B107.9
O34—Li2—O3171.78 (18)O60—C59—C58106.7 (3)
O40—Li2—O3171.40 (18)O60—C59—H59A110.4
O54—Li2—O5172.85 (19)C58—C59—H59A110.4
O34—Li2—O5182.7 (2)O60—C59—H59B110.4
O40—Li2—O51143.4 (3)C58—C59—H59B110.4
O31—Li2—O5181.6 (2)H59A—C59—H59B108.6
O54—Li2—O3779.6 (2)C61—O60—C59114.7 (3)
O34—Li2—O3771.2 (2)C61—O60—Li2108.8 (3)
O40—Li2—O3770.9 (2)C59—O60—Li2113.7 (3)
O31—Li2—O37111.7 (2)O60—C61—C62111.7 (3)
O51—Li2—O37144.1 (3)O60—C61—H61A109.3
O54—Li2—O5771.28 (18)C62—C61—H61A109.3
O34—Li2—O57145.6 (3)O60—C61—H61B109.3
O40—Li2—O5779.3 (2)C62—C61—H61B109.3
O31—Li2—O57140.3 (3)H61A—C61—H61B107.9
O51—Li2—O57109.6 (2)O51—C62—C61107.3 (3)
O37—Li2—O5781.9 (2)O51—C62—H62A110.3
O54—Li2—O60109.7 (2)C61—C62—H62A110.3
O34—Li2—O60143.4 (3)O51—C62—H62B110.3
O40—Li2—O6082.1 (2)C61—C62—H62B110.3
O31—Li2—O6080.8 (2)H62A—C62—H62B108.5
O51—Li2—O6069.4 (2)
C14—N1—C11—C1274.2 (6)O54—Li2—O40—C41151.5 (4)
B1—N1—C11—C12150.5 (5)O34—Li2—O40—C4147.5 (4)
Li1—N1—C11—C1265.8 (7)O31—Li2—O40—C4114.0 (3)
C14—N1—C11—C1365.1 (5)O51—Li2—O40—C4158.4 (5)
B1—N1—C11—C1370.3 (5)O37—Li2—O40—C41108.0 (3)
Li1—N1—C11—C13154.9 (4)O57—Li2—O40—C41166.9 (2)
C11—N1—C14—C15131.3 (5)O60—Li2—O40—C4196.9 (3)
B1—N1—C14—C1596.9 (5)C39—O40—C41—C42169.0 (3)
Li1—N1—C14—C154.8 (6)Li2—O40—C41—C4241.5 (4)
C11—N1—C14—C1699.4 (5)C32—O31—C42—C4182.9 (4)
B1—N1—C14—C1632.4 (6)Li2—O31—C42—C4146.8 (4)
Li1—N1—C14—C16124.5 (5)O40—C41—C42—O3159.2 (4)
C24—N2—C21—C23141.6 (3)O54—Li2—O51—C62111.2 (3)
B2—N2—C21—C2382.4 (4)O34—Li2—O51—C62164.2 (2)
Li1—N2—C21—C239.0 (5)O40—Li2—O51—C6249.5 (5)
C24—N2—C21—C2294.4 (4)O31—Li2—O51—C6291.7 (3)
B2—N2—C21—C2241.6 (5)O37—Li2—O51—C62152.7 (4)
Li1—N2—C21—C22133.0 (4)O57—Li2—O51—C6249.0 (4)
C21—N2—C24—C2664.6 (4)O60—Li2—O51—C628.3 (3)
B2—N2—C24—C26157.1 (4)O54—Li2—O51—C5218.8 (2)
Li1—N2—C24—C2673.2 (4)O34—Li2—O51—C5265.8 (3)
C21—N2—C24—C2562.5 (4)O40—Li2—O51—C52179.5 (4)
B2—N2—C24—C2575.8 (5)O31—Li2—O51—C52138.4 (2)
Li1—N2—C24—C25159.6 (3)O37—Li2—O51—C5222.7 (5)
O54—Li2—O31—C42179.1 (5)O57—Li2—O51—C5281.0 (3)
O34—Li2—O31—C42137.3 (3)O60—Li2—O51—C52138.3 (2)
O40—Li2—O31—C4217.4 (3)C62—O51—C52—C5384.9 (4)
O51—Li2—O31—C42137.7 (3)Li2—O51—C52—C5347.4 (4)
O37—Li2—O31—C4277.0 (3)O51—C52—C53—O5459.6 (4)
O57—Li2—O31—C4227.1 (6)C52—C53—O54—C55168.3 (3)
O60—Li2—O31—C4267.3 (3)C52—C53—O54—Li240.5 (4)
O54—Li2—O31—C3251.7 (6)O34—Li2—O54—C55134.0 (2)
O34—Li2—O31—C328.0 (3)O40—Li2—O54—C5520.4 (5)
O40—Li2—O31—C32111.9 (3)O31—Li2—O54—C55175.4 (5)
O51—Li2—O31—C3293.1 (3)O51—Li2—O54—C55141.5 (2)
O37—Li2—O31—C3252.3 (4)O37—Li2—O54—C5561.8 (3)
O57—Li2—O31—C32156.4 (4)O57—Li2—O54—C5523.1 (3)
O60—Li2—O31—C32163.4 (2)O60—Li2—O54—C5581.6 (3)
C42—O31—C32—C33162.4 (3)O34—Li2—O54—C5397.1 (3)
Li2—O31—C32—C3334.9 (4)O40—Li2—O54—C53149.4 (4)
O31—C32—C33—O3456.7 (4)O31—Li2—O54—C5355.7 (6)
C32—C33—O34—C3580.8 (4)O51—Li2—O54—C5312.5 (3)
C32—C33—O34—Li250.0 (4)O37—Li2—O54—C53169.2 (2)
O54—Li2—O34—C3595.2 (3)O57—Li2—O54—C53105.8 (3)
O40—Li2—O34—C3546.6 (4)O60—Li2—O54—C5347.4 (3)
O31—Li2—O34—C35107.8 (3)C53—O54—C55—C5678.1 (4)
O51—Li2—O34—C35168.7 (2)Li2—O54—C55—C5651.2 (4)
O37—Li2—O34—C3513.8 (3)O54—C55—C56—O5756.2 (4)
O57—Li2—O34—C3554.5 (6)C55—C56—O57—C58163.1 (3)
O60—Li2—O34—C35151.4 (4)C55—C56—O57—Li233.1 (4)
O54—Li2—O34—C33135.1 (3)O54—Li2—O57—C58137.8 (3)
O40—Li2—O34—C3383.2 (3)O34—Li2—O57—C58179.1 (5)
O31—Li2—O34—C3321.9 (3)O40—Li2—O57—C5868.5 (3)
O51—Li2—O34—C3361.5 (3)O31—Li2—O57—C5826.0 (6)
O37—Li2—O34—C33143.5 (2)O51—Li2—O57—C5874.6 (3)
O57—Li2—O34—C33175.7 (5)O37—Li2—O57—C58140.5 (2)
O60—Li2—O34—C3321.7 (5)O60—Li2—O57—C5817.1 (3)
C33—O34—C35—C36168.5 (3)O54—Li2—O57—C566.8 (3)
Li2—O34—C35—C3640.7 (4)O34—Li2—O57—C5649.9 (6)
O34—C35—C36—O3757.5 (4)O40—Li2—O57—C56160.5 (3)
C35—C36—O37—C3884.4 (4)O31—Li2—O57—C56157.0 (4)
C35—C36—O37—Li245.4 (4)O51—Li2—O57—C5656.4 (4)
O54—Li2—O37—C38162.1 (2)O37—Li2—O57—C5688.5 (3)
O34—Li2—O37—C38112.2 (2)O60—Li2—O57—C56113.9 (3)
O40—Li2—O37—C388.4 (3)C56—O57—C58—C5984.0 (4)
O31—Li2—O37—C3851.6 (3)Li2—O57—C58—C5946.7 (4)
O51—Li2—O37—C38157.9 (4)O57—C58—C59—O6058.6 (4)
O57—Li2—O37—C3889.7 (3)C58—C59—O60—C61167.1 (3)
O60—Li2—O37—C3853.0 (5)C58—C59—O60—Li240.9 (4)
O54—Li2—O37—C3668.7 (2)O54—Li2—O60—C6183.4 (3)
O34—Li2—O37—C3617.1 (2)O34—Li2—O60—C6121.4 (5)
O40—Li2—O37—C36137.6 (2)O40—Li2—O60—C61135.3 (2)
O31—Li2—O37—C3677.7 (3)O31—Li2—O60—C6163.0 (3)
O51—Li2—O37—C3628.6 (5)O51—Li2—O60—C6121.4 (2)
O57—Li2—O37—C36141.0 (2)O37—Li2—O60—C61177.3 (4)
O60—Li2—O37—C36177.8 (4)O57—Li2—O60—C61143.3 (2)
C36—O37—C38—C39161.6 (3)O54—Li2—O60—C5945.8 (4)
Li2—O37—C38—C3934.6 (4)O34—Li2—O60—C59150.6 (4)
O37—C38—C39—O4056.3 (4)O40—Li2—O60—C5995.5 (3)
C38—C39—O40—C4179.5 (4)O31—Li2—O60—C59167.9 (2)
C38—C39—O40—Li249.7 (3)O51—Li2—O60—C59107.8 (3)
O54—Li2—O40—C3921.8 (5)O37—Li2—O60—C5953.5 (5)
O34—Li2—O40—C3982.1 (3)O57—Li2—O60—C5914.1 (3)
O31—Li2—O40—C39143.6 (2)C59—O60—C61—C6279.8 (4)
O51—Li2—O40—C39171.9 (4)Li2—O60—C61—C6248.8 (3)
O37—Li2—O40—C3921.6 (2)C52—O51—C62—C61162.4 (3)
O57—Li2—O40—C3963.5 (3)Li2—O51—C62—C6135.0 (4)
O60—Li2—O40—C39133.5 (2)O60—C61—C62—O5156.1 (4)
 

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