Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805043163/dn3002sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805043163/dn3002Isup2.hkl |
CCDC reference: 298424
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.004 Å
- Disorder in main residue
- R factor = 0.059
- wR factor = 0.124
- Data-to-parameter ratio = 31.6
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.14 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.08 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C26 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C27 PLAT301_ALERT_3_C Main Residue Disorder ......................... 5.00 Perc. PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 40.00 Deg. C26 -O1 -C26A 1.555 1.555 1.555
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 30.00 From the CIF: _reflns_number_total 11464 Count of symmetry unique reflns 6374 Completeness (_total/calc) 179.86% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 5090 Fraction of Friedel pairs measured 0.799 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 1 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 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: CrysAlis CCD (Oxford Diffraction, 2005); cell refinement: CrysAlis RED (Oxford Diffraction, 2005); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
[Li2(C12H28P3)2(C4H10O)] | F(000) = 1352 |
Mr = 618.51 | Dx = 1.036 Mg m−3 |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2ac 2ab | Cell parameters from 3951 reflections |
a = 10.4017 (8) Å | θ = 5–30° |
b = 18.1543 (14) Å | µ = 0.29 mm−1 |
c = 20.9916 (14) Å | T = 100 K |
V = 3964.0 (5) Å3 | Prism, pale yellow |
Z = 4 | 0.42 × 0.26 × 0.1 mm |
Kuma KM-4 diffractometer with Sapphire 2 CCD area-detector | 10078 reflections with I > 2σ(I) |
Radiation source: Enhance (Mo) X-ray source | Rint = 0.063 |
Graphite monochromator | θmax = 30°, θmin = 3.0° |
Detector resolution: 8.1883 pixels mm-1 | h = −13→14 |
ω scans | k = −25→22 |
28850 measured reflections | l = −29→29 |
11464 independent reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.059 | H-atom parameters constrained |
wR(F2) = 0.124 | w = 1/[σ2(Fo2) + (0.0515P)2 + 1.6056P] where P = (Fo2 + 2Fc2)/3 |
S = 1.07 | (Δ/σ)max = 0.001 |
11464 reflections | Δρmax = 0.51 e Å−3 |
363 parameters | Δρmin = −0.33 e Å−3 |
0 restraints | Absolute structure: Flack (1983), with how many Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.02 (9) |
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 | Occ. (<1) | |
P1 | 0.21313 (7) | 0.45927 (3) | 0.11084 (3) | 0.01791 (14) | |
P2 | 0.26797 (7) | 0.55955 (4) | 0.15924 (3) | 0.02121 (15) | |
P3 | 0.35122 (7) | 0.61235 (4) | 0.07647 (3) | 0.01939 (14) | |
P4 | 0.48290 (6) | 0.44472 (4) | −0.06867 (3) | 0.01675 (13) | |
P5 | 0.35271 (7) | 0.44353 (4) | −0.14879 (3) | 0.01798 (13) | |
P6 | 0.18901 (7) | 0.48930 (3) | −0.10011 (3) | 0.01575 (13) | |
Li1 | 0.3119 (5) | 0.5019 (3) | 0.0046 (2) | 0.0215 (9) | |
Li2 | 0.3439 (5) | 0.3800 (3) | −0.2514 (2) | 0.0251 (10) | |
O1 | 0.3932 (3) | 0.27914 (13) | −0.24864 (13) | 0.0529 (8) | |
C1 | 0.2670 (3) | 0.38369 (15) | 0.16492 (13) | 0.0253 (6) | |
H1 | 0.2307 | 0.3933 | 0.2082 | 0.03* | |
C2 | 0.4122 (3) | 0.38289 (18) | 0.17029 (15) | 0.0329 (7) | |
H2A | 0.4388 | 0.3425 | 0.1983 | 0.04* | |
H2B | 0.4418 | 0.4298 | 0.1881 | 0.04* | |
H2C | 0.4499 | 0.3759 | 0.1279 | 0.04* | |
C3 | 0.2178 (4) | 0.30861 (16) | 0.14238 (17) | 0.0365 (8) | |
H3A | 0.2427 | 0.3009 | 0.0979 | 0.044* | |
H3B | 0.1239 | 0.3072 | 0.146 | 0.044* | |
H3C | 0.2553 | 0.2697 | 0.1689 | 0.044* | |
C4 | 0.0343 (3) | 0.44993 (15) | 0.11530 (13) | 0.0231 (5) | |
H4 | 0.0128 | 0.3984 | 0.1023 | 0.028* | |
C5 | −0.0302 (3) | 0.50137 (17) | 0.06740 (14) | 0.0297 (6) | |
H5A | −0.1221 | 0.4898 | 0.0648 | 0.036* | |
H5B | 0.0093 | 0.4948 | 0.0254 | 0.036* | |
H5C | −0.0193 | 0.5525 | 0.0812 | 0.036* | |
C6 | −0.0224 (3) | 0.46167 (17) | 0.18214 (14) | 0.0299 (6) | |
H6A | −0.0033 | 0.5118 | 0.1966 | 0.036* | |
H6B | 0.0155 | 0.4261 | 0.2118 | 0.036* | |
H6C | −0.1158 | 0.4546 | 0.1807 | 0.036* | |
C7 | 0.5200 (3) | 0.63602 (16) | 0.09921 (15) | 0.0281 (6) | |
H7 | 0.557 | 0.6662 | 0.0638 | 0.034* | |
C8 | 0.5998 (3) | 0.56510 (19) | 0.1038 (2) | 0.0433 (8) | |
H8A | 0.6902 | 0.5777 | 0.1111 | 0.052* | |
H8B | 0.592 | 0.5374 | 0.0639 | 0.052* | |
H8C | 0.5682 | 0.535 | 0.1392 | 0.052* | |
C9 | 0.5314 (3) | 0.68118 (17) | 0.16002 (16) | 0.0317 (7) | |
H9A | 0.4936 | 0.6537 | 0.1956 | 0.038* | |
H9B | 0.4857 | 0.728 | 0.1547 | 0.038* | |
H9C | 0.6223 | 0.6909 | 0.169 | 0.038* | |
C10 | 0.2757 (3) | 0.70568 (14) | 0.07215 (13) | 0.0240 (6) | |
H10 | 0.2789 | 0.7289 | 0.1153 | 0.029* | |
C11 | 0.1368 (4) | 0.69817 (17) | 0.05188 (17) | 0.0353 (7) | |
H11A | 0.0964 | 0.7469 | 0.051 | 0.042* | |
H11B | 0.0911 | 0.6666 | 0.0822 | 0.042* | |
H11C | 0.1329 | 0.6761 | 0.0093 | 0.042* | |
C12 | 0.3457 (4) | 0.75541 (17) | 0.02486 (15) | 0.0347 (7) | |
H12A | 0.3503 | 0.7309 | −0.0167 | 0.042* | |
H12B | 0.4328 | 0.7653 | 0.0404 | 0.042* | |
H12C | 0.2988 | 0.8019 | 0.0205 | 0.042* | |
C13 | 0.6275 (3) | 0.49667 (15) | −0.09702 (13) | 0.0231 (5) | |
H13 | 0.696 | 0.4909 | −0.064 | 0.028* | |
C14 | 0.6817 (3) | 0.46780 (19) | −0.15968 (14) | 0.0327 (7) | |
H14A | 0.6148 | 0.4697 | −0.1925 | 0.039* | |
H14B | 0.7102 | 0.4168 | −0.1541 | 0.039* | |
H14C | 0.7548 | 0.4983 | −0.1727 | 0.039* | |
C15 | 0.5963 (3) | 0.57863 (16) | −0.10173 (17) | 0.0330 (7) | |
H15A | 0.674 | 0.6059 | −0.1136 | 0.04* | |
H15B | 0.565 | 0.5963 | −0.0605 | 0.04* | |
H15C | 0.5299 | 0.5863 | −0.1342 | 0.04* | |
C16 | 0.5483 (3) | 0.34923 (14) | −0.06122 (13) | 0.0237 (6) | |
H16 | 0.5776 | 0.3324 | −0.1042 | 0.028* | |
C17 | 0.4435 (4) | 0.29800 (16) | −0.03820 (16) | 0.0342 (7) | |
H17A | 0.477 | 0.2476 | −0.0358 | 0.041* | |
H17B | 0.371 | 0.2995 | −0.068 | 0.041* | |
H17C | 0.4144 | 0.3136 | 0.0041 | 0.041* | |
C18 | 0.6643 (4) | 0.34767 (19) | −0.01533 (17) | 0.0383 (8) | |
H18A | 0.6402 | 0.3709 | 0.0251 | 0.046* | |
H18B | 0.7363 | 0.3746 | −0.0344 | 0.046* | |
H18C | 0.6899 | 0.2965 | −0.0076 | 0.046* | |
C19 | 0.1331 (3) | 0.56536 (14) | −0.15292 (12) | 0.0204 (5) | |
H19 | 0.1263 | 0.5459 | −0.1974 | 0.025* | |
C20 | 0.0007 (3) | 0.59397 (17) | −0.13258 (18) | 0.0361 (8) | |
H20A | 0.0038 | 0.6093 | −0.0879 | 0.043* | |
H20B | −0.0632 | 0.5547 | −0.1376 | 0.043* | |
H20C | −0.0232 | 0.6361 | −0.1592 | 0.043* | |
C21 | 0.2299 (3) | 0.62813 (14) | −0.15261 (14) | 0.0263 (6) | |
H21A | 0.2029 | 0.666 | −0.1831 | 0.032* | |
H21B | 0.3147 | 0.6093 | −0.1648 | 0.032* | |
H21C | 0.2345 | 0.6495 | −0.1098 | 0.032* | |
C22 | 0.0532 (3) | 0.42196 (14) | −0.10789 (13) | 0.0207 (5) | |
H22A | −0.026 | 0.4472 | −0.0919 | 0.025* | |
C23 | 0.0250 (3) | 0.39677 (16) | −0.17577 (13) | 0.0261 (6) | |
H23A | 0.0999 | 0.3706 | −0.1928 | 0.031* | |
H23B | 0.0067 | 0.4398 | −0.2025 | 0.031* | |
H23C | −0.0496 | 0.3638 | −0.1757 | 0.031* | |
C24 | 0.0762 (3) | 0.35551 (16) | −0.06480 (14) | 0.0294 (7) | |
H24A | 0.0001 | 0.3237 | −0.0652 | 0.035* | |
H24B | 0.0926 | 0.3724 | −0.0212 | 0.035* | |
H24C | 0.1507 | 0.3278 | −0.0803 | 0.035* | |
C25 | 0.2360 (6) | 0.1861 (4) | −0.2409 (3) | 0.0454 (15) | 0.698 (9) |
H25A | 0.1731 | 0.2188 | −0.2611 | 0.054* | 0.698 (9) |
H25B | 0.1919 | 0.1531 | −0.2111 | 0.054* | 0.698 (9) |
H25C | 0.2796 | 0.1569 | −0.2737 | 0.054* | 0.698 (9) |
C26 | 0.3344 (5) | 0.2320 (2) | −0.2049 (2) | 0.0309 (13) | 0.698 (9) |
H26A | 0.2916 | 0.2608 | −0.171 | 0.037* | 0.698 (9) |
H26B | 0.3994 | 0.1995 | −0.1849 | 0.037* | 0.698 (9) |
C25A | 0.2541 (14) | 0.1958 (7) | −0.1779 (6) | 0.046 (4)* | 0.302 (9) |
H25D | 0.3395 | 0.1868 | −0.1598 | 0.055* | 0.302 (9) |
H25E | 0.2021 | 0.151 | −0.1745 | 0.055* | 0.302 (9) |
H25F | 0.2121 | 0.2358 | −0.1545 | 0.055* | 0.302 (9) |
C26A | 0.2667 (15) | 0.2162 (8) | −0.2443 (7) | 0.040 (3)* | 0.302 (9) |
H26C | 0.1861 | 0.2389 | −0.2599 | 0.048* | 0.302 (9) |
H26D | 0.2856 | 0.1722 | −0.2706 | 0.048* | 0.302 (9) |
C27 | 0.4896 (4) | 0.24685 (17) | −0.28620 (18) | 0.0387 (8) | |
H27A | 0.4511 | 0.2248 | −0.3249 | 0.046* | |
H27B | 0.5331 | 0.2073 | −0.2619 | 0.046* | |
C28 | 0.5850 (4) | 0.3050 (2) | −0.3047 (3) | 0.0639 (14) | |
H28A | 0.5402 | 0.3459 | −0.3256 | 0.077* | |
H28B | 0.6485 | 0.284 | −0.334 | 0.077* | |
H28C | 0.6288 | 0.3233 | −0.2664 | 0.077* |
U11 | U22 | U33 | U12 | U13 | U23 | |
P1 | 0.0197 (3) | 0.0187 (3) | 0.0154 (3) | −0.0019 (2) | 0.0021 (2) | −0.0026 (2) |
P2 | 0.0248 (4) | 0.0220 (3) | 0.0169 (3) | −0.0065 (3) | 0.0064 (3) | −0.0050 (2) |
P3 | 0.0191 (3) | 0.0207 (3) | 0.0184 (3) | −0.0031 (3) | 0.0045 (3) | −0.0036 (2) |
P4 | 0.0172 (3) | 0.0184 (3) | 0.0147 (3) | 0.0033 (3) | −0.0001 (2) | −0.0002 (2) |
P5 | 0.0162 (3) | 0.0229 (3) | 0.0149 (3) | 0.0034 (3) | 0.0004 (2) | −0.0026 (2) |
P6 | 0.0162 (3) | 0.0166 (3) | 0.0145 (3) | 0.0015 (2) | 0.0008 (2) | −0.0003 (2) |
Li1 | 0.021 (2) | 0.026 (2) | 0.0180 (19) | 0.0017 (19) | −0.0011 (17) | −0.0014 (16) |
Li2 | 0.023 (3) | 0.025 (2) | 0.028 (2) | 0.006 (2) | −0.001 (2) | −0.0013 (18) |
O1 | 0.086 (2) | 0.0281 (12) | 0.0451 (14) | 0.0245 (13) | 0.0303 (15) | 0.0097 (10) |
C1 | 0.0313 (16) | 0.0227 (12) | 0.0218 (12) | −0.0020 (12) | 0.0014 (11) | 0.0020 (10) |
C2 | 0.0335 (18) | 0.0343 (16) | 0.0310 (15) | 0.0039 (14) | −0.0019 (13) | 0.0034 (13) |
C3 | 0.043 (2) | 0.0211 (13) | 0.0451 (18) | −0.0048 (13) | 0.0026 (16) | 0.0017 (12) |
C4 | 0.0208 (13) | 0.0236 (12) | 0.0249 (12) | −0.0037 (11) | 0.0042 (10) | −0.0064 (10) |
C5 | 0.0222 (15) | 0.0391 (15) | 0.0278 (14) | 0.0022 (13) | −0.0001 (12) | −0.0065 (12) |
C6 | 0.0284 (16) | 0.0341 (15) | 0.0273 (14) | −0.0082 (13) | 0.0091 (12) | −0.0013 (12) |
C7 | 0.0194 (14) | 0.0324 (14) | 0.0324 (15) | −0.0061 (12) | 0.0035 (12) | −0.0035 (12) |
C8 | 0.0214 (16) | 0.0427 (18) | 0.066 (2) | 0.0046 (14) | −0.0008 (16) | −0.0125 (18) |
C9 | 0.0260 (17) | 0.0316 (15) | 0.0375 (16) | −0.0087 (13) | −0.0034 (13) | −0.0039 (13) |
C10 | 0.0297 (16) | 0.0228 (12) | 0.0196 (11) | −0.0053 (11) | 0.0020 (12) | −0.0022 (10) |
C11 | 0.0317 (19) | 0.0293 (15) | 0.0448 (18) | 0.0040 (14) | −0.0035 (15) | 0.0017 (13) |
C12 | 0.045 (2) | 0.0297 (15) | 0.0290 (15) | −0.0078 (14) | 0.0031 (15) | 0.0016 (12) |
C13 | 0.0161 (13) | 0.0283 (13) | 0.0250 (12) | −0.0029 (11) | −0.0048 (10) | 0.0030 (10) |
C14 | 0.0192 (15) | 0.0491 (18) | 0.0299 (14) | −0.0031 (13) | 0.0051 (12) | −0.0040 (13) |
C15 | 0.0280 (17) | 0.0297 (15) | 0.0413 (17) | −0.0073 (12) | 0.0010 (14) | 0.0046 (13) |
C16 | 0.0285 (16) | 0.0200 (12) | 0.0225 (13) | 0.0077 (11) | −0.0025 (11) | 0.0012 (10) |
C17 | 0.042 (2) | 0.0228 (14) | 0.0374 (17) | 0.0043 (13) | −0.0021 (15) | 0.0078 (12) |
C18 | 0.032 (2) | 0.0360 (17) | 0.0467 (19) | 0.0138 (15) | −0.0112 (16) | 0.0067 (14) |
C19 | 0.0232 (14) | 0.0182 (11) | 0.0199 (11) | 0.0044 (10) | −0.0034 (10) | −0.0002 (9) |
C20 | 0.0223 (17) | 0.0244 (14) | 0.062 (2) | 0.0044 (12) | −0.0039 (15) | 0.0025 (14) |
C21 | 0.0264 (15) | 0.0204 (12) | 0.0320 (14) | 0.0004 (11) | −0.0026 (13) | 0.0028 (11) |
C22 | 0.0192 (13) | 0.0205 (12) | 0.0225 (12) | −0.0014 (10) | 0.0049 (11) | 0.0008 (10) |
C23 | 0.0244 (15) | 0.0292 (14) | 0.0246 (13) | −0.0071 (12) | 0.0013 (11) | −0.0059 (11) |
C24 | 0.0348 (18) | 0.0270 (13) | 0.0264 (14) | −0.0054 (12) | 0.0045 (13) | 0.0049 (11) |
C25 | 0.029 (3) | 0.057 (4) | 0.051 (3) | −0.007 (3) | −0.003 (2) | 0.008 (3) |
C26 | 0.042 (3) | 0.029 (2) | 0.022 (2) | 0.0113 (19) | −0.0014 (19) | 0.0034 (15) |
C27 | 0.037 (2) | 0.0262 (15) | 0.053 (2) | 0.0085 (14) | −0.0076 (16) | −0.0062 (14) |
C28 | 0.038 (3) | 0.040 (2) | 0.114 (4) | 0.0052 (18) | −0.011 (3) | 0.006 (2) |
P1—C1 | 1.867 (3) | C12—H12B | 0.98 |
P1—C4 | 1.870 (3) | C12—H12C | 0.98 |
P1—P2 | 2.1615 (9) | C13—C14 | 1.524 (4) |
P1—Li1 | 2.575 (5) | C13—C15 | 1.526 (4) |
P2—P3 | 2.1652 (9) | C13—H13 | 1 |
P2—Li2i | 2.466 (5) | C14—H14A | 0.98 |
P3—C7 | 1.869 (3) | C14—H14B | 0.98 |
P3—C10 | 1.870 (3) | C14—H14C | 0.98 |
P3—Li1 | 2.543 (5) | C15—H15A | 0.98 |
P4—C16 | 1.869 (3) | C15—H15B | 0.98 |
P4—C13 | 1.873 (3) | C15—H15C | 0.98 |
P4—P5 | 2.1594 (9) | C16—C17 | 1.513 (4) |
P4—Li1 | 2.569 (5) | C16—C18 | 1.544 (4) |
P5—P6 | 2.1526 (9) | C16—H16 | 1 |
P5—Li2 | 2.445 (5) | C17—H17A | 0.98 |
P6—C19 | 1.864 (3) | C17—H17B | 0.98 |
P6—C22 | 1.876 (3) | C17—H17C | 0.98 |
P6—Li1 | 2.553 (4) | C18—H18A | 0.98 |
Li2—O1 | 1.902 (5) | C18—H18B | 0.98 |
Li2—P2ii | 2.466 (5) | C18—H18C | 0.98 |
O1—C26 | 1.396 (5) | C19—C21 | 1.521 (4) |
O1—C27 | 1.404 (4) | C19—C20 | 1.533 (4) |
O1—C26A | 1.745 (16) | C19—H19 | 1 |
C1—C2 | 1.514 (5) | C20—H20A | 0.98 |
C1—C3 | 1.531 (4) | C20—H20B | 0.98 |
C1—H1 | 1 | C20—H20C | 0.98 |
C2—H2A | 0.98 | C21—H21A | 0.98 |
C2—H2B | 0.98 | C21—H21B | 0.98 |
C2—H2C | 0.98 | C21—H21C | 0.98 |
C3—H3A | 0.98 | C22—C23 | 1.525 (4) |
C3—H3B | 0.98 | C22—C24 | 1.527 (4) |
C3—H3C | 0.98 | C22—H22A | 1 |
C4—C5 | 1.527 (4) | C23—H23A | 0.98 |
C4—C6 | 1.537 (4) | C23—H23B | 0.98 |
C4—H4 | 1 | C23—H23C | 0.98 |
C5—H5A | 0.98 | C24—H24A | 0.98 |
C5—H5B | 0.98 | C24—H24B | 0.98 |
C5—H5C | 0.98 | C24—H24C | 0.98 |
C6—H6A | 0.98 | C25—C26 | 1.520 (8) |
C6—H6B | 0.98 | C25—H25A | 0.98 |
C6—H6C | 0.98 | C25—H25B | 0.98 |
C7—C9 | 1.522 (4) | C25—H25C | 0.98 |
C7—C8 | 1.535 (4) | C26—H26A | 0.99 |
C7—H7 | 1 | C26—H26B | 0.99 |
C8—H8A | 0.98 | C25A—C26A | 1.45 (2) |
C8—H8B | 0.98 | C25A—H25D | 0.98 |
C8—H8C | 0.98 | C25A—H25E | 0.98 |
C9—H9A | 0.98 | C25A—H25F | 0.98 |
C9—H9B | 0.98 | C26A—H26C | 0.99 |
C9—H9C | 0.98 | C26A—H26D | 0.99 |
C10—C11 | 1.512 (5) | C27—C28 | 1.501 (6) |
C10—C12 | 1.526 (4) | C27—H27A | 0.99 |
C10—H10 | 1 | C27—H27B | 0.99 |
C11—H11A | 0.98 | C28—H28A | 0.98 |
C11—H11B | 0.98 | C28—H28B | 0.98 |
C11—H11C | 0.98 | C28—H28C | 0.98 |
C12—H12A | 0.98 | ||
C1—P1—C4 | 101.62 (13) | H11B—C11—H11C | 109.5 |
C1—P1—P2 | 104.71 (9) | C10—C12—H12A | 109.5 |
C4—P1—P2 | 108.38 (9) | C10—C12—H12B | 109.5 |
C1—P1—Li1 | 128.89 (15) | H12A—C12—H12B | 109.5 |
C4—P1—Li1 | 117.88 (14) | C10—C12—H12C | 109.5 |
P2—P1—Li1 | 92.80 (11) | H12A—C12—H12C | 109.5 |
P1—P2—P3 | 95.81 (3) | H12B—C12—H12C | 109.5 |
P1—P2—Li2i | 127.46 (13) | C14—C13—C15 | 111.0 (3) |
P3—P2—Li2i | 127.04 (12) | C14—C13—P4 | 113.45 (19) |
C7—P3—C10 | 101.45 (13) | C15—C13—P4 | 109.9 (2) |
C7—P3—P2 | 105.81 (10) | C14—C13—H13 | 107.4 |
C10—P3—P2 | 105.79 (9) | C15—C13—H13 | 107.4 |
C7—P3—Li1 | 118.93 (15) | P4—C13—H13 | 107.4 |
C10—P3—Li1 | 128.20 (14) | C13—C14—H14A | 109.5 |
P2—P3—Li1 | 93.60 (11) | C13—C14—H14B | 109.5 |
C16—P4—C13 | 101.61 (13) | H14A—C14—H14B | 109.5 |
C16—P4—P5 | 106.52 (9) | C13—C14—H14C | 109.5 |
C13—P4—P5 | 105.14 (9) | H14A—C14—H14C | 109.5 |
C16—P4—Li1 | 125.21 (14) | H14B—C14—H14C | 109.5 |
C13—P4—Li1 | 122.87 (14) | C13—C15—H15A | 109.5 |
P5—P4—Li1 | 92.06 (11) | C13—C15—H15B | 109.5 |
P6—P5—P4 | 97.04 (3) | H15A—C15—H15B | 109.5 |
P6—P5—Li2 | 124.80 (13) | C13—C15—H15C | 109.5 |
P4—P5—Li2 | 135.58 (12) | H15A—C15—H15C | 109.5 |
C19—P6—C22 | 101.30 (12) | H15B—C15—H15C | 109.5 |
C19—P6—P5 | 104.50 (9) | C17—C16—C18 | 110.7 (3) |
C22—P6—P5 | 107.64 (9) | C17—C16—P4 | 109.5 (2) |
C19—P6—Li1 | 127.02 (14) | C18—C16—P4 | 110.7 (2) |
C22—P6—Li1 | 120.71 (14) | C17—C16—H16 | 108.6 |
P5—P6—Li1 | 92.69 (11) | C18—C16—H16 | 108.6 |
P3—Li1—P6 | 131.45 (19) | P4—C16—H16 | 108.6 |
P3—Li1—P4 | 124.2 (2) | C16—C17—H17A | 109.5 |
P6—Li1—P4 | 78.20 (12) | C16—C17—H17B | 109.5 |
P3—Li1—P1 | 77.69 (12) | H17A—C17—H17B | 109.5 |
P6—Li1—P1 | 121.26 (19) | C16—C17—H17C | 109.5 |
P4—Li1—P1 | 132.32 (19) | H17A—C17—H17C | 109.5 |
O1—Li2—P5 | 114.7 (2) | H17B—C17—H17C | 109.5 |
O1—Li2—P2ii | 125.4 (3) | C16—C18—H18A | 109.5 |
P5—Li2—P2ii | 118.55 (19) | C16—C18—H18B | 109.5 |
C26—O1—C27 | 115.2 (3) | H18A—C18—H18B | 109.5 |
C26—O1—C26A | 40.0 (5) | C16—C18—H18C | 109.5 |
C27—O1—C26A | 107.1 (5) | H18A—C18—H18C | 109.5 |
C26—O1—Li2 | 119.5 (3) | H18B—C18—H18C | 109.5 |
C27—O1—Li2 | 125.3 (3) | C21—C19—C20 | 109.9 (2) |
C26A—O1—Li2 | 115.4 (5) | C21—C19—P6 | 110.25 (19) |
C2—C1—C3 | 110.3 (3) | C20—C19—P6 | 111.5 (2) |
C2—C1—P1 | 110.6 (2) | C21—C19—H19 | 108.4 |
C3—C1—P1 | 111.5 (2) | C20—C19—H19 | 108.4 |
C2—C1—H1 | 108.1 | P6—C19—H19 | 108.4 |
C3—C1—H1 | 108.1 | C19—C20—H20A | 109.5 |
P1—C1—H1 | 108.1 | C19—C20—H20B | 109.5 |
C1—C2—H2A | 109.5 | H20A—C20—H20B | 109.5 |
C1—C2—H2B | 109.5 | C19—C20—H20C | 109.5 |
H2A—C2—H2B | 109.5 | H20A—C20—H20C | 109.5 |
C1—C2—H2C | 109.5 | H20B—C20—H20C | 109.5 |
H2A—C2—H2C | 109.5 | C19—C21—H21A | 109.5 |
H2B—C2—H2C | 109.5 | C19—C21—H21B | 109.5 |
C1—C3—H3A | 109.5 | H21A—C21—H21B | 109.5 |
C1—C3—H3B | 109.5 | C19—C21—H21C | 109.5 |
H3A—C3—H3B | 109.5 | H21A—C21—H21C | 109.5 |
C1—C3—H3C | 109.5 | H21B—C21—H21C | 109.5 |
H3A—C3—H3C | 109.5 | C23—C22—C24 | 110.3 (2) |
H3B—C3—H3C | 109.5 | C23—C22—P6 | 114.92 (19) |
C5—C4—C6 | 110.3 (2) | C24—C22—P6 | 110.2 (2) |
C5—C4—P1 | 110.4 (2) | C23—C22—H22A | 107 |
C6—C4—P1 | 114.5 (2) | C24—C22—H22A | 107 |
C5—C4—H4 | 107.1 | P6—C22—H22A | 107 |
C6—C4—H4 | 107.1 | C22—C23—H23A | 109.5 |
P1—C4—H4 | 107.1 | C22—C23—H23B | 109.5 |
C4—C5—H5A | 109.5 | H23A—C23—H23B | 109.5 |
C4—C5—H5B | 109.5 | C22—C23—H23C | 109.5 |
H5A—C5—H5B | 109.5 | H23A—C23—H23C | 109.5 |
C4—C5—H5C | 109.5 | H23B—C23—H23C | 109.5 |
H5A—C5—H5C | 109.5 | C22—C24—H24A | 109.5 |
H5B—C5—H5C | 109.5 | C22—C24—H24B | 109.5 |
C4—C6—H6A | 109.5 | H24A—C24—H24B | 109.5 |
C4—C6—H6B | 109.5 | C22—C24—H24C | 109.5 |
H6A—C6—H6B | 109.5 | H24A—C24—H24C | 109.5 |
C4—C6—H6C | 109.5 | H24B—C24—H24C | 109.5 |
H6A—C6—H6C | 109.5 | O1—C26—C25 | 107.7 (4) |
H6B—C6—H6C | 109.5 | O1—C26—H26A | 110.2 |
C9—C7—C8 | 110.9 (3) | C25—C26—H26A | 110.2 |
C9—C7—P3 | 114.3 (2) | O1—C26—H26B | 110.2 |
C8—C7—P3 | 109.3 (2) | C25—C26—H26B | 110.2 |
C9—C7—H7 | 107.3 | H26A—C26—H26B | 108.5 |
C8—C7—H7 | 107.3 | C26A—C25A—H25D | 109.5 |
P3—C7—H7 | 107.3 | C26A—C25A—H25E | 109.5 |
C7—C8—H8A | 109.5 | H25D—C25A—H25E | 109.5 |
C7—C8—H8B | 109.5 | C26A—C25A—H25F | 109.5 |
H8A—C8—H8B | 109.5 | H25D—C25A—H25F | 109.5 |
C7—C8—H8C | 109.5 | H25E—C25A—H25F | 109.5 |
H8A—C8—H8C | 109.5 | C25A—C26A—O1 | 106.6 (11) |
H8B—C8—H8C | 109.5 | C25A—C26A—H26C | 110.4 |
C7—C9—H9A | 109.5 | O1—C26A—H26C | 110.4 |
C7—C9—H9B | 109.5 | C25A—C26A—H26D | 110.4 |
H9A—C9—H9B | 109.5 | O1—C26A—H26D | 110.4 |
C7—C9—H9C | 109.5 | H26C—C26A—H26D | 108.6 |
H9A—C9—H9C | 109.5 | O1—C27—C28 | 108.9 (3) |
H9B—C9—H9C | 109.5 | O1—C27—H27A | 109.9 |
C11—C10—C12 | 109.0 (3) | C28—C27—H27A | 109.9 |
C11—C10—P3 | 109.47 (19) | O1—C27—H27B | 109.9 |
C12—C10—P3 | 111.5 (2) | C28—C27—H27B | 109.9 |
C11—C10—H10 | 108.9 | H27A—C27—H27B | 108.3 |
C12—C10—H10 | 108.9 | C27—C28—H28A | 109.5 |
P3—C10—H10 | 108.9 | C27—C28—H28B | 109.5 |
C10—C11—H11A | 109.5 | H28A—C28—H28B | 109.5 |
C10—C11—H11B | 109.5 | C27—C28—H28C | 109.5 |
H11A—C11—H11B | 109.5 | H28A—C28—H28C | 109.5 |
C10—C11—H11C | 109.5 | H28B—C28—H28C | 109.5 |
H11A—C11—H11C | 109.5 |
Symmetry codes: (i) −x+1/2, −y+1, z+1/2; (ii) −x+1/2, −y+1, z−1/2. |
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