Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806051130/hb2216sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806051130/hb2216Isup2.hkl |
CCDC reference: 633860
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean (C-C) = 0.003 Å
- R factor = 0.038
- wR factor = 0.097
- Data-to-parameter ratio = 16.5
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.14 Ratio
Author Response: C2 belongs to a diethyl ether molecule which might be slightly disordered. However, a model without disorder was chosen for refinement, since it gave a better result. |
Alert level B PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.16 Ratio PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C2
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O1
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.66 From the CIF: _reflns_number_total 8770 Count of symmetry unique reflns 5463 Completeness (_total/calc) 160.53% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3307 Fraction of Friedel pairs measured 0.605 Are heavy atom types Z>Si present yes
1 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
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.
Li+·C48H40BP4−·C4H10O | F(000) = 876 |
Mr = 832.55 | Dx = 1.233 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2yb | Cell parameters from 22354 reflections |
a = 11.7386 (7) Å | θ = 3.1–27.3° |
b = 13.2135 (11) Å | µ = 0.21 mm−1 |
c = 14.4602 (9) Å | T = 173 K |
β = 91.216 (5)° | Block, yellow |
V = 2242.4 (3) Å3 | 0.50 × 0.49 × 0.47 mm |
Z = 2 |
Stoe IPDS-II two-circle diffractometer | 8770 independent reflections |
Radiation source: fine-focus sealed tube | 8251 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.038 |
ω scans | θmax = 27.7°, θmin = 3.1° |
Absorption correction: multi-scan (MULABS; Spek, 2003; Blessing, 1995) | h = −14→15 |
Tmin = 0.904, Tmax = 0.909 | k = −17→15 |
16919 measured reflections | l = −18→18 |
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.038 | w = 1/[σ2(Fo2) + (0.0682P)2 + 0.0442P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.097 | (Δ/σ)max = 0.001 |
S = 1.05 | Δρmax = 0.28 e Å−3 |
8770 reflections | Δρmin = −0.23 e Å−3 |
533 parameters | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
1 restraint | Extinction coefficient: 0.0061 (12) |
Primary atom site location: structure-invariant direct methods | Absolute structure: Flack (1983), 3383 Friedel pairs |
Secondary atom site location: difference Fourier map | Absolute structure parameter: −0.04 (5) |
Experimental. The NMR spectra were recorded on a Bruker AV 400 spectrometer. NMR measurement was performed in undeuterated diethyl ether solution. Approximately 0.1 ml of C6D6 was added to the sample to provide a lock signal. The 11B NMR spectrum was referenced against external BF3.OEt2. Abbreviations: qi = quintet. 11B{1H} NMR (Et2O, 128.38 MHz): δ = -13.3 (qi, 1JPB = 22.5 Hz) 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. |
x | y | z | Uiso*/Ueq | ||
B1 | 0.71798 (18) | 0.40289 (17) | 0.75468 (13) | 0.0180 (4) | |
P1 | 0.67919 (5) | 0.26593 (4) | 0.70151 (3) | 0.01957 (11) | |
P2 | 0.81746 (4) | 0.40271 (4) | 0.86984 (3) | 0.02002 (11) | |
P3 | 0.59887 (5) | 0.51452 (4) | 0.75322 (3) | 0.02022 (11) | |
P4 | 0.82487 (5) | 0.48489 (4) | 0.67279 (3) | 0.02072 (11) | |
C11 | 0.79815 (19) | 0.17820 (15) | 0.72808 (14) | 0.0227 (4) | |
C12 | 0.8405 (2) | 0.15454 (17) | 0.81677 (14) | 0.0282 (5) | |
H12 | 0.8019 | 0.1787 | 0.8695 | 0.034* | |
C13 | 0.9382 (2) | 0.09619 (19) | 0.82852 (17) | 0.0371 (5) | |
H13 | 0.9657 | 0.0809 | 0.8892 | 0.045* | |
C14 | 0.9961 (2) | 0.0599 (2) | 0.7524 (2) | 0.0399 (6) | |
H14 | 1.0641 | 0.0218 | 0.7611 | 0.048* | |
C15 | 0.9545 (2) | 0.07954 (18) | 0.66447 (18) | 0.0349 (5) | |
H15 | 0.9928 | 0.0538 | 0.6123 | 0.042* | |
C16 | 0.8557 (2) | 0.13733 (17) | 0.65232 (15) | 0.0278 (4) | |
H16 | 0.8268 | 0.1494 | 0.5915 | 0.033* | |
C21 | 0.55944 (19) | 0.20858 (15) | 0.76311 (13) | 0.0208 (4) | |
C22 | 0.45621 (19) | 0.26258 (18) | 0.76551 (13) | 0.0255 (4) | |
H22 | 0.4522 | 0.3282 | 0.7389 | 0.031* | |
C23 | 0.3598 (2) | 0.22203 (19) | 0.80602 (15) | 0.0300 (5) | |
H23 | 0.2924 | 0.2615 | 0.8096 | 0.036* | |
C24 | 0.3617 (2) | 0.12410 (18) | 0.84130 (15) | 0.0302 (5) | |
H24 | 0.2957 | 0.0958 | 0.8681 | 0.036* | |
C25 | 0.4617 (2) | 0.06859 (18) | 0.83665 (15) | 0.0317 (5) | |
H25 | 0.4636 | 0.0012 | 0.8594 | 0.038* | |
C26 | 0.5596 (2) | 0.11023 (17) | 0.79905 (15) | 0.0275 (4) | |
H26 | 0.6275 | 0.0712 | 0.7978 | 0.033* | |
C31 | 0.85221 (18) | 0.53581 (16) | 0.90069 (13) | 0.0227 (4) | |
C32 | 0.7774 (2) | 0.60524 (17) | 0.94080 (14) | 0.0273 (4) | |
H32 | 0.6999 | 0.5870 | 0.9487 | 0.033* | |
C33 | 0.8154 (3) | 0.70120 (19) | 0.96934 (16) | 0.0370 (6) | |
H33 | 0.7637 | 0.7473 | 0.9964 | 0.044* | |
C34 | 0.9282 (3) | 0.7290 (2) | 0.95826 (18) | 0.0441 (7) | |
H34 | 0.9541 | 0.7935 | 0.9787 | 0.053* | |
C35 | 1.0031 (2) | 0.6622 (2) | 0.91719 (18) | 0.0412 (6) | |
H35 | 1.0801 | 0.6814 | 0.9082 | 0.049* | |
C36 | 0.9650 (2) | 0.5667 (2) | 0.88919 (16) | 0.0320 (5) | |
H36 | 1.0171 | 0.5215 | 0.8615 | 0.038* | |
C41 | 0.74612 (19) | 0.36203 (15) | 0.97580 (13) | 0.0223 (4) | |
C42 | 0.6545 (2) | 0.29499 (18) | 0.97678 (15) | 0.0328 (5) | |
H42 | 0.6172 | 0.2771 | 0.9202 | 0.039* | |
C43 | 0.6166 (3) | 0.2535 (2) | 1.06010 (17) | 0.0414 (6) | |
H43 | 0.5541 | 0.2078 | 1.0595 | 0.050* | |
C44 | 0.6701 (3) | 0.27912 (19) | 1.14292 (15) | 0.0398 (6) | |
H44 | 0.6448 | 0.2509 | 1.1993 | 0.048* | |
C45 | 0.7604 (2) | 0.3459 (2) | 1.14311 (14) | 0.0345 (5) | |
H45 | 0.7965 | 0.3643 | 1.2001 | 0.041* | |
C46 | 0.7993 (2) | 0.38676 (17) | 1.06081 (13) | 0.0271 (4) | |
H46 | 0.8623 | 0.4318 | 1.0622 | 0.033* | |
C51 | 0.47021 (18) | 0.49705 (16) | 0.82368 (13) | 0.0238 (4) | |
C52 | 0.3609 (2) | 0.50769 (19) | 0.78484 (15) | 0.0301 (5) | |
H52 | 0.3526 | 0.5216 | 0.7206 | 0.036* | |
C53 | 0.2638 (2) | 0.4984 (2) | 0.83790 (17) | 0.0374 (6) | |
H53 | 0.1905 | 0.5060 | 0.8096 | 0.045* | |
C54 | 0.2734 (2) | 0.4783 (2) | 0.93123 (17) | 0.0401 (6) | |
H54 | 0.2073 | 0.4712 | 0.9675 | 0.048* | |
C55 | 0.3803 (2) | 0.4686 (2) | 0.97106 (16) | 0.0389 (6) | |
H55 | 0.3875 | 0.4549 | 1.0354 | 0.047* | |
C56 | 0.4787 (2) | 0.4785 (2) | 0.91863 (15) | 0.0318 (5) | |
H56 | 0.5517 | 0.4726 | 0.9479 | 0.038* | |
C61 | 0.53104 (18) | 0.52610 (17) | 0.63757 (13) | 0.0240 (4) | |
C62 | 0.4934 (2) | 0.62226 (19) | 0.60950 (16) | 0.0336 (5) | |
H62 | 0.5053 | 0.6783 | 0.6498 | 0.040* | |
C63 | 0.4393 (2) | 0.6377 (2) | 0.52449 (18) | 0.0393 (6) | |
H63 | 0.4141 | 0.7034 | 0.5070 | 0.047* | |
C64 | 0.4223 (2) | 0.5564 (2) | 0.46525 (16) | 0.0371 (6) | |
H64 | 0.3858 | 0.5664 | 0.4067 | 0.045* | |
C65 | 0.4583 (2) | 0.4607 (2) | 0.49133 (15) | 0.0320 (5) | |
H65 | 0.4467 | 0.4052 | 0.4504 | 0.038* | |
C66 | 0.51149 (19) | 0.44515 (18) | 0.57698 (14) | 0.0261 (4) | |
H66 | 0.5348 | 0.3789 | 0.5945 | 0.031* | |
C71 | 0.78031 (18) | 0.47701 (17) | 0.55017 (13) | 0.0234 (4) | |
C72 | 0.7439 (2) | 0.56466 (19) | 0.50429 (15) | 0.0289 (5) | |
H72 | 0.7427 | 0.6273 | 0.5364 | 0.035* | |
C73 | 0.7092 (2) | 0.5606 (2) | 0.41138 (16) | 0.0377 (6) | |
H73 | 0.6843 | 0.6204 | 0.3807 | 0.045* | |
C74 | 0.7108 (2) | 0.4707 (2) | 0.36440 (15) | 0.0416 (6) | |
H74 | 0.6863 | 0.4684 | 0.3014 | 0.050* | |
C75 | 0.7483 (2) | 0.3823 (2) | 0.40842 (15) | 0.0383 (6) | |
H75 | 0.7497 | 0.3201 | 0.3755 | 0.046* | |
C76 | 0.7837 (2) | 0.38614 (18) | 0.50083 (14) | 0.0289 (5) | |
H76 | 0.8104 | 0.3264 | 0.5307 | 0.035* | |
C81 | 0.97120 (19) | 0.43626 (18) | 0.66047 (13) | 0.0251 (4) | |
C82 | 1.0130 (2) | 0.34390 (18) | 0.69276 (15) | 0.0290 (5) | |
H82 | 0.9667 | 0.3018 | 0.7296 | 0.035* | |
C83 | 1.1233 (2) | 0.3131 (2) | 0.67090 (18) | 0.0375 (5) | |
H83 | 1.1502 | 0.2490 | 0.6917 | 0.045* | |
C84 | 1.1935 (2) | 0.3739 (2) | 0.61991 (19) | 0.0433 (7) | |
H84 | 1.2679 | 0.3518 | 0.6052 | 0.052* | |
C85 | 1.1547 (2) | 0.4677 (3) | 0.59023 (19) | 0.0465 (7) | |
H85 | 1.2033 | 0.5108 | 0.5563 | 0.056* | |
C86 | 1.0450 (2) | 0.4989 (2) | 0.60991 (16) | 0.0374 (6) | |
H86 | 1.0191 | 0.5632 | 0.5891 | 0.045* | |
Li1 | 0.7702 (4) | 0.6387 (3) | 0.7664 (3) | 0.0349 (9) | |
C1 | 0.6386 (4) | 0.8379 (3) | 0.7698 (3) | 0.0702 (11) | |
H1A | 0.5966 | 0.9017 | 0.7749 | 0.105* | |
H1B | 0.6426 | 0.8047 | 0.8304 | 0.105* | |
H1C | 0.5993 | 0.7935 | 0.7252 | 0.105* | |
C2 | 0.7531 (4) | 0.8584 (3) | 0.7388 (5) | 0.107 (2) | |
H2A | 0.7488 | 0.8938 | 0.6785 | 0.129* | |
H2B | 0.7924 | 0.9035 | 0.7838 | 0.129* | |
O1 | 0.81664 (18) | 0.76846 (15) | 0.72935 (14) | 0.0453 (4) | |
C3 | 0.9336 (3) | 0.7801 (3) | 0.6986 (2) | 0.0594 (8) | |
H3A | 0.9698 | 0.8376 | 0.7318 | 0.071* | |
H3B | 0.9774 | 0.7182 | 0.7141 | 0.071* | |
C4 | 0.9376 (4) | 0.7981 (4) | 0.5995 (3) | 0.0820 (13) | |
H4A | 1.0171 | 0.8052 | 0.5812 | 0.123* | |
H4B | 0.8959 | 0.8603 | 0.5842 | 0.123* | |
H4C | 0.9026 | 0.7409 | 0.5664 | 0.123* |
U11 | U22 | U33 | U12 | U13 | U23 | |
B1 | 0.0182 (10) | 0.0175 (9) | 0.0185 (8) | −0.0003 (9) | 0.0011 (7) | −0.0001 (7) |
P1 | 0.0224 (3) | 0.0169 (2) | 0.0194 (2) | −0.0001 (2) | −0.00025 (17) | −0.00132 (17) |
P2 | 0.0221 (3) | 0.0203 (2) | 0.0176 (2) | 0.0008 (2) | 0.00002 (17) | −0.00128 (17) |
P3 | 0.0201 (3) | 0.0181 (2) | 0.0224 (2) | 0.00179 (19) | 0.00086 (17) | −0.00032 (17) |
P4 | 0.0214 (3) | 0.0206 (2) | 0.0203 (2) | −0.0008 (2) | 0.00266 (17) | 0.00129 (17) |
C11 | 0.0238 (11) | 0.0164 (9) | 0.0278 (9) | −0.0009 (8) | 0.0006 (8) | −0.0021 (7) |
C12 | 0.0357 (13) | 0.0211 (10) | 0.0278 (10) | 0.0018 (9) | −0.0029 (8) | −0.0031 (8) |
C13 | 0.0405 (15) | 0.0291 (12) | 0.0412 (12) | 0.0075 (11) | −0.0119 (10) | 0.0002 (9) |
C14 | 0.0289 (13) | 0.0274 (12) | 0.0633 (16) | 0.0069 (10) | −0.0038 (11) | −0.0035 (11) |
C15 | 0.0325 (13) | 0.0277 (12) | 0.0447 (13) | 0.0025 (10) | 0.0081 (10) | −0.0074 (9) |
C16 | 0.0280 (12) | 0.0244 (10) | 0.0309 (10) | 0.0002 (9) | 0.0024 (8) | −0.0042 (8) |
C21 | 0.0257 (11) | 0.0190 (9) | 0.0176 (8) | −0.0014 (8) | −0.0034 (7) | −0.0035 (6) |
C22 | 0.0260 (11) | 0.0213 (9) | 0.0290 (9) | −0.0014 (9) | −0.0012 (7) | 0.0000 (8) |
C23 | 0.0268 (12) | 0.0305 (11) | 0.0326 (11) | −0.0008 (9) | 0.0009 (8) | −0.0037 (8) |
C24 | 0.0310 (12) | 0.0322 (12) | 0.0275 (10) | −0.0080 (10) | 0.0040 (8) | −0.0015 (8) |
C25 | 0.0382 (14) | 0.0252 (11) | 0.0317 (11) | −0.0038 (10) | 0.0008 (9) | 0.0051 (8) |
C26 | 0.0298 (12) | 0.0206 (10) | 0.0322 (10) | 0.0002 (9) | 0.0001 (8) | 0.0015 (8) |
C31 | 0.0248 (11) | 0.0242 (10) | 0.0190 (8) | −0.0010 (8) | 0.0006 (7) | −0.0007 (7) |
C32 | 0.0294 (12) | 0.0250 (10) | 0.0278 (10) | −0.0026 (9) | 0.0051 (8) | −0.0028 (8) |
C33 | 0.0504 (16) | 0.0271 (12) | 0.0338 (12) | −0.0049 (11) | 0.0078 (10) | −0.0069 (9) |
C34 | 0.0598 (19) | 0.0322 (13) | 0.0404 (13) | −0.0191 (13) | 0.0011 (12) | −0.0045 (10) |
C35 | 0.0356 (14) | 0.0427 (15) | 0.0455 (13) | −0.0194 (12) | 0.0026 (10) | −0.0023 (11) |
C36 | 0.0242 (12) | 0.0376 (13) | 0.0341 (11) | −0.0065 (10) | −0.0004 (8) | −0.0016 (9) |
C41 | 0.0295 (11) | 0.0181 (9) | 0.0193 (8) | 0.0038 (8) | 0.0021 (7) | −0.0004 (7) |
C42 | 0.0440 (14) | 0.0306 (12) | 0.0239 (10) | −0.0101 (10) | 0.0024 (9) | −0.0046 (8) |
C43 | 0.0597 (18) | 0.0293 (13) | 0.0358 (12) | −0.0134 (12) | 0.0129 (11) | −0.0006 (9) |
C44 | 0.0632 (18) | 0.0309 (13) | 0.0259 (10) | 0.0045 (12) | 0.0142 (10) | 0.0060 (9) |
C45 | 0.0484 (15) | 0.0355 (13) | 0.0195 (9) | 0.0089 (11) | 0.0004 (9) | −0.0005 (8) |
C46 | 0.0327 (12) | 0.0272 (11) | 0.0214 (9) | 0.0049 (9) | −0.0020 (7) | −0.0011 (7) |
C51 | 0.0239 (11) | 0.0215 (10) | 0.0261 (9) | 0.0012 (8) | 0.0022 (7) | −0.0040 (7) |
C52 | 0.0242 (11) | 0.0374 (13) | 0.0287 (10) | 0.0063 (10) | 0.0014 (8) | 0.0001 (9) |
C53 | 0.0220 (12) | 0.0501 (16) | 0.0402 (12) | 0.0067 (11) | 0.0040 (9) | −0.0030 (11) |
C54 | 0.0308 (14) | 0.0525 (15) | 0.0375 (12) | −0.0035 (12) | 0.0132 (10) | −0.0033 (11) |
C55 | 0.0352 (14) | 0.0541 (16) | 0.0275 (11) | −0.0068 (12) | 0.0051 (9) | 0.0007 (10) |
C56 | 0.0274 (12) | 0.0395 (13) | 0.0285 (10) | −0.0032 (10) | 0.0000 (8) | 0.0018 (9) |
C61 | 0.0206 (10) | 0.0286 (11) | 0.0230 (9) | 0.0030 (8) | 0.0020 (7) | 0.0054 (7) |
C62 | 0.0373 (14) | 0.0295 (12) | 0.0340 (11) | 0.0086 (10) | 0.0001 (9) | 0.0065 (9) |
C63 | 0.0368 (15) | 0.0400 (14) | 0.0411 (12) | 0.0116 (11) | 0.0020 (10) | 0.0171 (10) |
C64 | 0.0290 (13) | 0.0549 (16) | 0.0274 (10) | 0.0070 (11) | −0.0006 (8) | 0.0138 (10) |
C65 | 0.0289 (12) | 0.0432 (14) | 0.0237 (10) | 0.0026 (10) | −0.0010 (8) | 0.0020 (8) |
C66 | 0.0255 (12) | 0.0285 (11) | 0.0243 (9) | 0.0020 (9) | 0.0010 (8) | 0.0041 (8) |
C71 | 0.0203 (10) | 0.0301 (11) | 0.0199 (8) | 0.0005 (8) | 0.0035 (7) | 0.0051 (7) |
C72 | 0.0264 (12) | 0.0317 (11) | 0.0287 (10) | 0.0000 (9) | 0.0039 (8) | 0.0094 (8) |
C73 | 0.0331 (13) | 0.0521 (15) | 0.0280 (11) | 0.0065 (12) | 0.0023 (9) | 0.0179 (10) |
C74 | 0.0397 (15) | 0.0652 (18) | 0.0198 (10) | 0.0122 (13) | 0.0008 (9) | 0.0062 (10) |
C75 | 0.0397 (14) | 0.0513 (16) | 0.0239 (10) | 0.0059 (12) | 0.0038 (9) | −0.0058 (9) |
C76 | 0.0316 (12) | 0.0330 (12) | 0.0223 (9) | 0.0071 (10) | 0.0037 (8) | 0.0009 (8) |
C81 | 0.0200 (11) | 0.0339 (11) | 0.0214 (9) | −0.0029 (9) | 0.0002 (7) | 0.0002 (8) |
C82 | 0.0220 (11) | 0.0305 (12) | 0.0346 (10) | −0.0045 (9) | 0.0006 (8) | −0.0027 (8) |
C83 | 0.0256 (13) | 0.0365 (13) | 0.0504 (14) | 0.0022 (10) | −0.0009 (10) | −0.0051 (11) |
C84 | 0.0196 (12) | 0.065 (2) | 0.0454 (13) | 0.0048 (12) | 0.0032 (9) | −0.0070 (12) |
C85 | 0.0257 (13) | 0.071 (2) | 0.0429 (13) | −0.0060 (13) | 0.0082 (10) | 0.0136 (13) |
C86 | 0.0260 (12) | 0.0468 (15) | 0.0395 (11) | −0.0048 (11) | 0.0033 (9) | 0.0119 (10) |
Li1 | 0.044 (3) | 0.0260 (19) | 0.0351 (19) | −0.0035 (18) | 0.0035 (16) | 0.0006 (15) |
C1 | 0.066 (3) | 0.0347 (16) | 0.110 (3) | 0.0058 (16) | 0.008 (2) | −0.0179 (17) |
C2 | 0.076 (3) | 0.0269 (17) | 0.219 (6) | 0.0063 (19) | 0.027 (4) | 0.020 (3) |
O1 | 0.0521 (12) | 0.0258 (8) | 0.0583 (11) | −0.0060 (9) | 0.0055 (9) | 0.0027 (8) |
C3 | 0.053 (2) | 0.053 (2) | 0.072 (2) | −0.0173 (16) | 0.0005 (15) | 0.0069 (15) |
C4 | 0.084 (3) | 0.086 (3) | 0.076 (2) | −0.031 (3) | 0.008 (2) | 0.012 (2) |
B1—P2 | 2.013 (2) | C46—H46 | 0.9500 |
B1—P1 | 2.015 (2) | C51—C56 | 1.396 (3) |
B1—P3 | 2.032 (2) | C51—C52 | 1.397 (3) |
B1—P4 | 2.053 (2) | C52—C53 | 1.393 (3) |
Li1—P3 | 2.599 (5) | C52—H52 | 0.9500 |
Li1—P4 | 2.532 (4) | C53—C54 | 1.378 (4) |
Li1—C31 | 2.543 (5) | C53—H53 | 0.9500 |
Li1—C32 | 2.560 (5) | C54—C55 | 1.376 (4) |
Li1—O1 | 1.881 (5) | C54—H54 | 0.9500 |
P1—C21 | 1.843 (2) | C55—C56 | 1.402 (3) |
P1—C11 | 1.849 (2) | C55—H55 | 0.9500 |
P2—C41 | 1.842 (2) | C56—H56 | 0.9500 |
P2—C31 | 1.858 (2) | C61—C66 | 1.399 (3) |
P3—C61 | 1.843 (2) | C61—C62 | 1.402 (3) |
P3—C51 | 1.854 (2) | C62—C63 | 1.387 (3) |
P4—C71 | 1.841 (2) | C62—H62 | 0.9500 |
P4—C81 | 1.846 (2) | C63—C64 | 1.386 (4) |
C11—C12 | 1.401 (3) | C63—H63 | 0.9500 |
C11—C16 | 1.407 (3) | C64—C65 | 1.383 (4) |
C12—C13 | 1.390 (3) | C64—H64 | 0.9500 |
C12—H12 | 0.9500 | C65—C66 | 1.390 (3) |
C13—C14 | 1.391 (4) | C65—H65 | 0.9500 |
C13—H13 | 0.9500 | C66—H66 | 0.9500 |
C14—C15 | 1.378 (4) | C71—C72 | 1.397 (3) |
C14—H14 | 0.9500 | C71—C76 | 1.398 (3) |
C15—C16 | 1.396 (3) | C72—C73 | 1.397 (3) |
C15—H15 | 0.9500 | C72—H72 | 0.9500 |
C16—H16 | 0.9500 | C73—C74 | 1.369 (4) |
C21—C26 | 1.400 (3) | C73—H73 | 0.9500 |
C21—C22 | 1.407 (3) | C74—C75 | 1.397 (4) |
C22—C23 | 1.393 (3) | C74—H74 | 0.9500 |
C22—H22 | 0.9500 | C75—C76 | 1.392 (3) |
C23—C24 | 1.391 (3) | C75—H75 | 0.9500 |
C23—H23 | 0.9500 | C76—H76 | 0.9500 |
C24—C25 | 1.388 (4) | C81—C82 | 1.392 (3) |
C24—H24 | 0.9500 | C81—C86 | 1.413 (3) |
C25—C26 | 1.394 (3) | C82—C83 | 1.400 (3) |
C25—H25 | 0.9500 | C82—H82 | 0.9500 |
C26—H26 | 0.9500 | C83—C84 | 1.376 (4) |
C31—C36 | 1.398 (3) | C83—H83 | 0.9500 |
C31—C32 | 1.404 (3) | C84—C85 | 1.386 (5) |
C32—C33 | 1.403 (3) | C84—H84 | 0.9500 |
C32—H32 | 0.9500 | C85—C86 | 1.387 (4) |
C33—C34 | 1.386 (4) | C85—H85 | 0.9500 |
C33—H33 | 0.9500 | C86—H86 | 0.9500 |
C34—C35 | 1.388 (4) | C1—C2 | 1.451 (6) |
C34—H34 | 0.9500 | C1—H1A | 0.9800 |
C35—C36 | 1.395 (4) | C1—H1B | 0.9800 |
C35—H35 | 0.9500 | C1—H1C | 0.9800 |
C36—H36 | 0.9500 | C2—O1 | 1.411 (5) |
C41—C42 | 1.393 (3) | C2—H2A | 0.9900 |
C41—C46 | 1.405 (3) | C2—H2B | 0.9900 |
C42—C43 | 1.405 (3) | O1—C3 | 1.460 (4) |
C42—H42 | 0.9500 | C3—C4 | 1.453 (5) |
C43—C44 | 1.382 (4) | C3—H3A | 0.9900 |
C43—H43 | 0.9500 | C3—H3B | 0.9900 |
C44—C45 | 1.380 (4) | C4—H4A | 0.9800 |
C44—H44 | 0.9500 | C4—H4B | 0.9800 |
C45—C46 | 1.392 (3) | C4—H4C | 0.9800 |
C45—H45 | 0.9500 | ||
P2—B1—P1 | 115.91 (11) | C53—C52—H52 | 119.2 |
P2—B1—P3 | 113.35 (10) | C51—C52—H52 | 119.2 |
P1—B1—P3 | 119.88 (11) | C54—C53—C52 | 120.4 (2) |
P2—B1—P4 | 97.29 (9) | C54—C53—H53 | 119.8 |
P1—B1—P4 | 112.95 (9) | C52—C53—H53 | 119.8 |
P3—B1—P4 | 92.27 (9) | C55—C54—C53 | 118.9 (2) |
C21—P1—C11 | 102.84 (9) | C55—C54—H54 | 120.6 |
C21—P1—B1 | 110.69 (8) | C53—C54—H54 | 120.6 |
C11—P1—B1 | 108.68 (9) | C54—C55—C56 | 121.3 (2) |
C41—P2—C31 | 100.25 (9) | C54—C55—H55 | 119.3 |
C41—P2—B1 | 114.98 (10) | C56—C55—H55 | 119.3 |
C31—P2—B1 | 108.55 (9) | C51—C56—C55 | 120.4 (2) |
C61—P3—C51 | 99.65 (9) | C51—C56—H56 | 119.8 |
C61—P3—B1 | 110.71 (9) | C55—C56—H56 | 119.8 |
C51—P3—B1 | 118.17 (9) | C66—C61—C62 | 117.7 (2) |
C61—P3—Li1 | 109.43 (12) | C66—C61—P3 | 124.53 (17) |
C51—P3—Li1 | 132.56 (11) | C62—C61—P3 | 117.72 (18) |
B1—P3—Li1 | 85.78 (12) | C63—C62—C61 | 121.7 (2) |
C71—P4—C81 | 97.66 (9) | C63—C62—H62 | 119.2 |
C71—P4—B1 | 111.17 (9) | C61—C62—H62 | 119.2 |
C81—P4—B1 | 116.96 (10) | C64—C63—C62 | 119.4 (2) |
C71—P4—Li1 | 119.35 (12) | C64—C63—H63 | 120.3 |
C81—P4—Li1 | 125.31 (13) | C62—C63—H63 | 120.3 |
B1—P4—Li1 | 87.14 (11) | C65—C64—C63 | 120.0 (2) |
C12—C11—C16 | 117.4 (2) | C65—C64—H64 | 120.0 |
C12—C11—P1 | 125.58 (16) | C63—C64—H64 | 120.0 |
C16—C11—P1 | 116.87 (16) | C64—C65—C66 | 120.5 (2) |
C13—C12—C11 | 120.8 (2) | C64—C65—H65 | 119.8 |
C13—C12—H12 | 119.6 | C66—C65—H65 | 119.8 |
C11—C12—H12 | 119.6 | C65—C66—C61 | 120.6 (2) |
C12—C13—C14 | 120.7 (2) | C65—C66—H66 | 119.7 |
C12—C13—H13 | 119.6 | C61—C66—H66 | 119.7 |
C14—C13—H13 | 119.6 | C72—C71—C76 | 118.78 (19) |
C15—C14—C13 | 119.7 (2) | C72—C71—P4 | 119.23 (17) |
C15—C14—H14 | 120.1 | C76—C71—P4 | 121.98 (16) |
C13—C14—H14 | 120.1 | C73—C72—C71 | 120.3 (2) |
C14—C15—C16 | 119.8 (2) | C73—C72—H72 | 119.8 |
C14—C15—H15 | 120.1 | C71—C72—H72 | 119.8 |
C16—C15—H15 | 120.1 | C74—C73—C72 | 120.3 (2) |
C15—C16—C11 | 121.6 (2) | C74—C73—H73 | 119.9 |
C15—C16—H16 | 119.2 | C72—C73—H73 | 119.9 |
C11—C16—H16 | 119.2 | C73—C74—C75 | 120.5 (2) |
C26—C21—C22 | 117.1 (2) | C73—C74—H74 | 119.8 |
C26—C21—P1 | 124.50 (17) | C75—C74—H74 | 119.8 |
C22—C21—P1 | 118.00 (16) | C76—C75—C74 | 119.5 (2) |
C23—C22—C21 | 121.5 (2) | C76—C75—H75 | 120.3 |
C23—C22—H22 | 119.2 | C74—C75—H75 | 120.3 |
C21—C22—H22 | 119.2 | C75—C76—C71 | 120.7 (2) |
C24—C23—C22 | 120.4 (2) | C75—C76—H76 | 119.7 |
C24—C23—H23 | 119.8 | C71—C76—H76 | 119.7 |
C22—C23—H23 | 119.8 | C82—C81—C86 | 118.1 (2) |
C25—C24—C23 | 118.7 (2) | C82—C81—P4 | 126.51 (17) |
C25—C24—H24 | 120.6 | C86—C81—P4 | 115.34 (18) |
C23—C24—H24 | 120.6 | C81—C82—C83 | 120.0 (2) |
C24—C25—C26 | 121.0 (2) | C81—C82—H82 | 120.0 |
C24—C25—H25 | 119.5 | C83—C82—H82 | 120.0 |
C26—C25—H25 | 119.5 | C84—C83—C82 | 121.2 (3) |
C25—C26—C21 | 121.1 (2) | C84—C83—H83 | 119.4 |
C25—C26—H26 | 119.4 | C82—C83—H83 | 119.4 |
C21—C26—H26 | 119.4 | C83—C84—C85 | 119.5 (2) |
C36—C31—C32 | 117.4 (2) | C83—C84—H84 | 120.3 |
C36—C31—P2 | 116.85 (17) | C85—C84—H84 | 120.3 |
C32—C31—P2 | 125.57 (17) | C84—C85—C86 | 120.1 (3) |
C36—C31—Li1 | 95.57 (17) | C84—C85—H85 | 119.9 |
C32—C31—Li1 | 74.70 (15) | C86—C85—H85 | 119.9 |
P2—C31—Li1 | 104.18 (13) | C85—C86—C81 | 121.0 (3) |
C33—C32—C31 | 120.9 (2) | C85—C86—H86 | 119.5 |
C33—C32—Li1 | 97.90 (18) | C81—C86—H86 | 119.5 |
C31—C32—Li1 | 73.37 (15) | O1—Li1—P4 | 120.1 (2) |
C33—C32—H32 | 119.5 | O1—Li1—C31 | 126.7 (2) |
C31—C32—H32 | 119.5 | P4—Li1—C31 | 83.28 (14) |
Li1—C32—H32 | 98.7 | O1—Li1—C32 | 115.7 (2) |
C34—C33—C32 | 120.3 (2) | P4—Li1—C32 | 112.62 (17) |
C34—C33—H33 | 119.9 | C31—Li1—C32 | 31.94 (9) |
C32—C33—H33 | 119.9 | O1—Li1—P3 | 141.6 (2) |
C33—C34—C35 | 119.8 (2) | P4—Li1—P3 | 70.05 (11) |
C33—C34—H34 | 120.1 | C31—Li1—P3 | 89.91 (14) |
C35—C34—H34 | 120.1 | C32—Li1—P3 | 88.43 (14) |
C34—C35—C36 | 119.8 (2) | C2—C1—H1A | 109.5 |
C34—C35—H35 | 120.1 | C2—C1—H1B | 109.5 |
C36—C35—H35 | 120.1 | H1A—C1—H1B | 109.5 |
C35—C36—C31 | 121.9 (2) | C2—C1—H1C | 109.5 |
C35—C36—H36 | 119.1 | H1A—C1—H1C | 109.5 |
C31—C36—H36 | 119.1 | H1B—C1—H1C | 109.5 |
C42—C41—C46 | 117.86 (19) | O1—C2—C1 | 111.6 (3) |
C42—C41—P2 | 123.96 (15) | O1—C2—H2A | 109.3 |
C46—C41—P2 | 117.30 (17) | C1—C2—H2A | 109.3 |
C41—C42—C43 | 121.0 (2) | O1—C2—H2B | 109.3 |
C41—C42—H42 | 119.5 | C1—C2—H2B | 109.3 |
C43—C42—H42 | 119.5 | H2A—C2—H2B | 108.0 |
C44—C43—C42 | 120.1 (3) | C2—O1—C3 | 116.3 (3) |
C44—C43—H43 | 120.0 | C2—O1—Li1 | 125.7 (3) |
C42—C43—H43 | 120.0 | C3—O1—Li1 | 117.6 (2) |
C45—C44—C43 | 119.5 (2) | C4—C3—O1 | 111.6 (3) |
C45—C44—H44 | 120.2 | C4—C3—H3A | 109.3 |
C43—C44—H44 | 120.2 | O1—C3—H3A | 109.3 |
C44—C45—C46 | 120.8 (2) | C4—C3—H3B | 109.3 |
C44—C45—H45 | 119.6 | O1—C3—H3B | 109.3 |
C46—C45—H45 | 119.6 | H3A—C3—H3B | 108.0 |
C45—C46—C41 | 120.7 (2) | C3—C4—H4A | 109.5 |
C45—C46—H46 | 119.7 | C3—C4—H4B | 109.5 |
C41—C46—H46 | 119.7 | H4A—C4—H4B | 109.5 |
C56—C51—C52 | 117.33 (19) | C3—C4—H4C | 109.5 |
C56—C51—P3 | 121.34 (17) | H4A—C4—H4C | 109.5 |
C52—C51—P3 | 121.23 (15) | H4B—C4—H4C | 109.5 |
C53—C52—C51 | 121.7 (2) | ||
P2—B1—P1—C21 | 81.82 (13) | C54—C55—C56—C51 | −1.0 (4) |
P3—B1—P1—C21 | −60.11 (13) | C51—P3—C61—C66 | −92.07 (19) |
P4—B1—P1—C21 | −167.15 (10) | B1—P3—C61—C66 | 33.1 (2) |
P2—B1—P1—C11 | −30.41 (13) | Li1—P3—C61—C66 | 126.0 (2) |
P3—B1—P1—C11 | −172.35 (10) | C51—P3—C61—C62 | 85.98 (19) |
P4—B1—P1—C11 | 80.62 (12) | B1—P3—C61—C62 | −148.84 (17) |
P1—B1—P2—C41 | −73.44 (13) | Li1—P3—C61—C62 | −56.0 (2) |
P3—B1—P2—C41 | 70.95 (13) | C66—C61—C62—C63 | −0.4 (3) |
P4—B1—P2—C41 | 166.61 (8) | P3—C61—C62—C63 | −178.6 (2) |
P1—B1—P2—C31 | 175.25 (10) | C61—C62—C63—C64 | −0.4 (4) |
P3—B1—P2—C31 | −40.37 (13) | C62—C63—C64—C65 | 0.5 (4) |
P4—B1—P2—C31 | 55.30 (11) | C63—C64—C65—C66 | 0.2 (4) |
P2—B1—P3—C61 | 168.68 (10) | C64—C65—C66—C61 | −1.0 (4) |
P1—B1—P3—C61 | −48.48 (13) | C62—C61—C66—C65 | 1.1 (3) |
P4—B1—P3—C61 | 69.74 (11) | P3—C61—C66—C65 | 179.17 (17) |
P2—B1—P3—C51 | −77.38 (13) | C81—P4—C71—C72 | −121.65 (18) |
P1—B1—P3—C51 | 65.46 (13) | B1—P4—C71—C72 | 115.49 (18) |
P4—B1—P3—C51 | −176.32 (8) | Li1—P4—C71—C72 | 16.5 (2) |
P2—B1—P3—Li1 | 59.49 (13) | C81—P4—C71—C76 | 57.2 (2) |
P1—B1—P3—Li1 | −157.67 (13) | B1—P4—C71—C76 | −65.7 (2) |
P4—B1—P3—Li1 | −39.45 (11) | Li1—P4—C71—C76 | −164.66 (19) |
P2—B1—P4—C71 | 166.29 (9) | C76—C71—C72—C73 | 1.4 (3) |
P1—B1—P4—C71 | 44.11 (14) | P4—C71—C72—C73 | −179.73 (18) |
P3—B1—P4—C71 | −79.82 (10) | C71—C72—C73—C74 | −0.1 (4) |
P2—B1—P4—C81 | 55.36 (12) | C72—C73—C74—C75 | −0.7 (4) |
P1—B1—P4—C81 | −66.82 (13) | C73—C74—C75—C76 | 0.3 (4) |
P3—B1—P4—C81 | 169.24 (8) | C74—C75—C76—C71 | 1.0 (4) |
P2—B1—P4—Li1 | −73.25 (13) | C72—C71—C76—C75 | −1.8 (3) |
P1—B1—P4—Li1 | 164.57 (14) | P4—C71—C76—C75 | 179.33 (18) |
P3—B1—P4—Li1 | 40.64 (12) | C71—P4—C81—C82 | −111.0 (2) |
C21—P1—C11—C12 | −59.3 (2) | B1—P4—C81—C82 | 7.5 (2) |
B1—P1—C11—C12 | 58.0 (2) | Li1—P4—C81—C82 | 114.5 (2) |
C21—P1—C11—C16 | 125.26 (17) | C71—P4—C81—C86 | 66.46 (19) |
B1—P1—C11—C16 | −117.38 (17) | B1—P4—C81—C86 | −175.03 (16) |
C16—C11—C12—C13 | 2.5 (3) | Li1—P4—C81—C86 | −68.1 (2) |
P1—C11—C12—C13 | −172.91 (19) | C86—C81—C82—C83 | −3.2 (3) |
C11—C12—C13—C14 | 0.0 (4) | P4—C81—C82—C83 | 174.15 (18) |
C12—C13—C14—C15 | −1.9 (4) | C81—C82—C83—C84 | 1.9 (4) |
C13—C14—C15—C16 | 1.3 (4) | C82—C83—C84—C85 | 0.5 (4) |
C14—C15—C16—C11 | 1.2 (4) | C83—C84—C85—C86 | −1.6 (4) |
C12—C11—C16—C15 | −3.1 (3) | C84—C85—C86—C81 | 0.2 (4) |
P1—C11—C16—C15 | 172.71 (18) | C82—C81—C86—C85 | 2.2 (4) |
C11—P1—C21—C26 | −13.89 (19) | P4—C81—C86—C85 | −175.5 (2) |
B1—P1—C21—C26 | −129.82 (17) | C71—P4—Li1—O1 | −58.9 (3) |
C11—P1—C21—C22 | 173.49 (15) | C81—P4—Li1—O1 | 67.0 (3) |
B1—P1—C21—C22 | 57.56 (17) | B1—P4—Li1—O1 | −171.6 (3) |
C26—C21—C22—C23 | 3.1 (3) | C71—P4—Li1—C31 | 172.33 (10) |
P1—C21—C22—C23 | 176.28 (16) | C81—P4—Li1—C31 | −61.82 (16) |
C21—C22—C23—C24 | −3.3 (3) | B1—P4—Li1—C31 | 59.58 (12) |
C22—C23—C24—C25 | 1.0 (3) | C71—P4—Li1—C32 | 159.44 (14) |
C23—C24—C25—C26 | 1.2 (3) | C81—P4—Li1—C32 | −74.7 (2) |
C24—C25—C26—C21 | −1.3 (3) | B1—P4—Li1—C32 | 46.69 (18) |
C22—C21—C26—C25 | −0.8 (3) | C71—P4—Li1—P3 | 79.98 (12) |
P1—C21—C26—C25 | −173.53 (17) | C81—P4—Li1—P3 | −154.17 (9) |
C41—P2—C31—C36 | 128.96 (17) | B1—P4—Li1—P3 | −32.78 (9) |
B1—P2—C31—C36 | −110.15 (17) | C36—C31—Li1—O1 | −36.8 (3) |
C41—P2—C31—C32 | −46.01 (19) | C32—C31—Li1—O1 | 80.1 (3) |
B1—P2—C31—C32 | 74.88 (19) | P2—C31—Li1—O1 | −156.3 (2) |
C41—P2—C31—Li1 | −127.15 (14) | C36—C31—Li1—P4 | 85.99 (16) |
B1—P2—C31—Li1 | −6.26 (15) | C32—C31—Li1—P4 | −157.09 (17) |
C36—C31—C32—C33 | −1.0 (3) | P2—C31—Li1—P4 | −33.53 (14) |
P2—C31—C32—C33 | 173.98 (17) | C36—C31—Li1—C32 | −116.9 (2) |
Li1—C31—C32—C33 | −89.3 (2) | P2—C31—Li1—C32 | 123.56 (17) |
C36—C31—C32—Li1 | 88.4 (2) | C36—C31—Li1—P3 | 155.91 (16) |
P2—C31—C32—Li1 | −96.69 (18) | C32—C31—Li1—P3 | −87.17 (16) |
C31—C32—C33—C34 | 0.0 (4) | P2—C31—Li1—P3 | 36.39 (14) |
Li1—C32—C33—C34 | −75.3 (3) | C33—C32—Li1—O1 | 1.3 (3) |
C32—C33—C34—C35 | 1.2 (4) | C31—C32—Li1—O1 | −118.7 (3) |
C33—C34—C35—C36 | −1.4 (4) | C33—C32—Li1—P4 | 144.7 (2) |
C34—C35—C36—C31 | 0.4 (4) | C31—C32—Li1—P4 | 24.76 (19) |
C32—C31—C36—C35 | 0.8 (3) | C33—C32—Li1—C31 | 120.0 (2) |
P2—C31—C36—C35 | −174.62 (19) | C33—C32—Li1—P3 | −147.66 (18) |
Li1—C31—C36—C35 | 76.4 (3) | C31—C32—Li1—P3 | 92.35 (15) |
C31—P2—C41—C42 | 144.6 (2) | C61—P3—Li1—O1 | 36.3 (4) |
B1—P2—C41—C42 | 28.5 (2) | C51—P3—Li1—O1 | −88.1 (3) |
C31—P2—C41—C46 | −46.40 (18) | B1—P3—Li1—O1 | 146.8 (3) |
B1—P2—C41—C46 | −162.56 (16) | C61—P3—Li1—P4 | −77.28 (11) |
C46—C41—C42—C43 | 0.0 (4) | C51—P3—Li1—P4 | 158.30 (10) |
P2—C41—C42—C43 | 168.9 (2) | B1—P3—Li1—P4 | 33.21 (8) |
C41—C42—C43—C44 | 0.1 (4) | C61—P3—Li1—C31 | −160.16 (11) |
C42—C43—C44—C45 | 0.3 (4) | C51—P3—Li1—C31 | 75.42 (18) |
C43—C44—C45—C46 | −0.9 (4) | B1—P3—Li1—C31 | −49.67 (11) |
C44—C45—C46—C41 | 1.0 (4) | C61—P3—Li1—C32 | 167.93 (11) |
C42—C41—C46—C45 | −0.6 (3) | C51—P3—Li1—C32 | 43.5 (2) |
P2—C41—C46—C45 | −170.22 (18) | B1—P3—Li1—C32 | −81.58 (12) |
C61—P3—C51—C56 | 176.16 (19) | C1—C2—O1—C3 | −179.8 (4) |
B1—P3—C51—C56 | 56.3 (2) | C1—C2—O1—Li1 | −7.7 (7) |
Li1—P3—C51—C56 | −55.9 (3) | P4—Li1—O1—C2 | 145.0 (4) |
C61—P3—C51—C52 | −7.6 (2) | C31—Li1—O1—C2 | −109.8 (5) |
B1—P3—C51—C52 | −127.45 (19) | C32—Li1—O1—C2 | −74.4 (5) |
Li1—P3—C51—C52 | 120.3 (2) | P3—Li1—O1—C2 | 49.5 (5) |
C56—C51—C52—C53 | −1.2 (4) | P4—Li1—O1—C3 | −43.0 (3) |
P3—C51—C52—C53 | −177.6 (2) | C31—Li1—O1—C3 | 62.3 (3) |
C51—C52—C53—C54 | 0.0 (4) | C32—Li1—O1—C3 | 97.6 (3) |
C52—C53—C54—C55 | 0.7 (4) | P3—Li1—O1—C3 | −138.5 (3) |
C53—C54—C55—C56 | −0.2 (5) | C2—O1—C3—C4 | −77.8 (5) |
C52—C51—C56—C55 | 1.7 (4) | Li1—O1—C3—C4 | 109.4 (4) |
P3—C51—C56—C55 | 178.1 (2) |
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