Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804022524/bt6520sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804022524/bt6520Isup2.hkl |
CCDC reference: 252775
Key indicators
- Single-crystal X-ray study
- T = 218 K
- Mean (C-C) = 0.008 Å
- R factor = 0.038
- wR factor = 0.070
- Data-to-parameter ratio = 12.3
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT241_ALERT_2_A Check High U(eq) as Compared to Neighbors for C30
Alert level B PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors for C31A PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors for C30A PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors for C32 PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors for O1 PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors for C29A
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C27 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C34A PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C36 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C28A PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C34 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for O2 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C29 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C31 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for Y1 PLAT301_ALERT_3_C Main Residue Disorder ......................... 15.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C36 - C37 ... 1.43 Ang. PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 40.90 Deg. C30A -O1 -C30 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 36.40 Deg. C27 -O1 -C27A 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 25.90 Deg. C31A -O2 -C31 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 28.20 Deg. C34 -O2 -C34A 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 25.50 From the CIF: _reflns_number_total 5812 Count of symmetry unique reflns 3543 Completeness (_total/calc) 164.04% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2269 Fraction of Friedel pairs measured 0.640 Are heavy atom types Z>Si present yes
1 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 17 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 20 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: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT and SHELXTL (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[LiYCl(C4H8O)3(C8H8)(C18H13)] | F(000) = 712 |
Mr = 681.04 | Dx = 1.261 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2yb | Cell parameters from 500 reflections |
a = 11.520 (3) Å | θ = 2.5–25.0° |
b = 10.420 (3) Å | µ = 1.73 mm−1 |
c = 16.011 (5) Å | T = 218 K |
β = 111.084 (5)° | Block, colorless |
V = 1793.1 (9) Å3 | 0.20 × 0.20 × 0.20 mm |
Z = 2 |
Bruker SMART CCD area-detector diffractometer | 5812 independent reflections |
Radiation source: fine-focus sealed tube | 4012 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.046 |
φ and ω scans | θmax = 25.5°, θmin = 1.4° |
Absorption correction: multi-scan (SADABS; Bruker, 2001) | h = −12→13 |
Tmin = 0.709, Tmax = 0.709 | k = −12→12 |
11229 measured reflections | l = −17→19 |
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)] = 0.038 | H-atom parameters constrained |
wR(F2) = 0.070 | w = 1/[σ2(Fo2) + (0.005P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.85 | (Δ/σ)max = 0.029 |
5812 reflections | Δρmax = 0.43 e Å−3 |
471 parameters | Δρmin = −0.28 e Å−3 |
207 restraints | Absolute structure: Flack (1983), 2280 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.010 (6) |
Experimental. (Bruker, 2001) |
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) | |
Y1 | −0.03074 (3) | 0.73975 (5) | 0.72552 (2) | 0.04516 (12) | |
Cl1 | 0.13709 (10) | 0.83588 (11) | 0.66324 (7) | 0.0543 (3) | |
O1 | 0.3962 (3) | 0.7776 (4) | 0.6097 (2) | 0.0738 (12) | |
O2 | 0.4005 (3) | 1.0124 (3) | 0.7336 (2) | 0.0718 (10) | |
O3 | 0.4424 (3) | 0.7249 (4) | 0.8097 (2) | 0.0748 (9) | |
Li1 | 0.3559 (7) | 0.8349 (8) | 0.7097 (5) | 0.065 (2) | |
C1 | −0.1887 (4) | 0.8989 (6) | 0.6159 (4) | 0.0633 (16) | |
H1A | −0.1884 | 0.9715 | 0.5811 | 0.076* | |
C2 | −0.1980 (5) | 0.7835 (6) | 0.5690 (4) | 0.0619 (18) | |
H2A | −0.1987 | 0.7962 | 0.5107 | 0.074* | |
C3 | −0.2066 (5) | 0.6544 (6) | 0.5885 (4) | 0.0643 (17) | |
H3A | −0.2101 | 0.6003 | 0.5407 | 0.077* | |
C4 | −0.2112 (5) | 0.5858 (5) | 0.6629 (5) | 0.0663 (17) | |
H4A | −0.2142 | 0.4966 | 0.6537 | 0.080* | |
C5 | −0.2124 (5) | 0.6188 (7) | 0.7474 (4) | 0.0653 (18) | |
H5A | −0.2250 | 0.5478 | 0.7794 | 0.078* | |
C6 | −0.1996 (4) | 0.7304 (8) | 0.7932 (3) | 0.0643 (13) | |
H6A | −0.2023 | 0.7173 | 0.8506 | 0.077* | |
C7 | −0.1829 (5) | 0.8626 (6) | 0.7772 (4) | 0.0650 (16) | |
H7A | −0.1717 | 0.9150 | 0.8273 | 0.078* | |
C8 | −0.1796 (4) | 0.9304 (5) | 0.7036 (4) | 0.0588 (14) | |
H8A | −0.1687 | 1.0190 | 0.7149 | 0.071* | |
C9 | 0.1205 (4) | 0.6194 (4) | 0.8496 (3) | 0.0356 (11) | |
C10 | 0.1423 (4) | 0.4867 (4) | 0.8435 (3) | 0.0392 (11) | |
C11 | 0.2016 (4) | 0.4108 (4) | 0.9181 (3) | 0.0479 (12) | |
H11A | 0.2158 | 0.3233 | 0.9110 | 0.057* | |
C12 | 0.2394 (4) | 0.4638 (4) | 1.0023 (3) | 0.0534 (12) | |
H12A | 0.2778 | 0.4125 | 1.0531 | 0.064* | |
C13 | 0.2206 (4) | 0.5921 (4) | 1.0117 (3) | 0.0472 (12) | |
H13A | 0.2476 | 0.6287 | 1.0692 | 0.057* | |
C14 | 0.1626 (4) | 0.6681 (4) | 0.9380 (3) | 0.0375 (12) | |
C15 | 0.0973 (4) | 0.4255 (4) | 0.7533 (3) | 0.0440 (11) | |
C16 | 0.1094 (4) | 0.4856 (4) | 0.6799 (3) | 0.0501 (12) | |
H16A | 0.1486 | 0.5661 | 0.6875 | 0.060* | |
C17 | 0.0656 (5) | 0.4308 (5) | 0.5956 (3) | 0.0646 (14) | |
H17A | 0.0729 | 0.4748 | 0.5465 | 0.078* | |
C18 | 0.0114 (4) | 0.3120 (5) | 0.5841 (3) | 0.0691 (15) | |
H18A | −0.0170 | 0.2734 | 0.5273 | 0.083* | |
C19 | −0.0011 (4) | 0.2503 (6) | 0.6547 (3) | 0.0675 (13) | |
H19A | −0.0376 | 0.1683 | 0.6468 | 0.081* | |
C20 | 0.0392 (4) | 0.3070 (4) | 0.7384 (3) | 0.0541 (12) | |
H20A | 0.0270 | 0.2640 | 0.7862 | 0.065* | |
C21 | 0.1442 (4) | 0.8082 (5) | 0.9499 (3) | 0.0403 (12) | |
C22 | 0.1627 (4) | 0.8964 (4) | 0.8913 (3) | 0.0414 (11) | |
H22A | 0.1896 | 0.8679 | 0.8456 | 0.050* | |
C23 | 0.1423 (4) | 1.0255 (5) | 0.8991 (3) | 0.0514 (13) | |
H23A | 0.1559 | 1.0843 | 0.8590 | 0.062* | |
C24 | 0.1027 (4) | 1.0680 (5) | 0.9645 (4) | 0.0627 (14) | |
H24A | 0.0881 | 1.1560 | 0.9691 | 0.075* | |
C25 | 0.0837 (4) | 0.9820 (5) | 1.0246 (3) | 0.0576 (13) | |
H25A | 0.0555 | 1.0114 | 1.0695 | 0.069* | |
C26 | 0.1066 (4) | 0.8526 (5) | 1.0180 (3) | 0.0507 (12) | |
H26A | 0.0966 | 0.7945 | 1.0598 | 0.061* | |
C27 | 0.5040 (9) | 0.8039 (15) | 0.5958 (7) | 0.104 (5) | 0.655 (12) |
H27A | 0.5667 | 0.7379 | 0.6235 | 0.125* | 0.655 (12) |
H27B | 0.5372 | 0.8875 | 0.6214 | 0.125* | 0.655 (12) |
C28 | 0.4711 (11) | 0.8049 (14) | 0.4969 (8) | 0.100 (4) | 0.655 (12) |
H28A | 0.5402 | 0.7720 | 0.4811 | 0.120* | 0.655 (12) |
H28B | 0.4514 | 0.8922 | 0.4732 | 0.120* | 0.655 (12) |
C29 | 0.3594 (11) | 0.7195 (15) | 0.4600 (7) | 0.096 (4) | 0.655 (12) |
H29A | 0.2939 | 0.7608 | 0.4100 | 0.115* | 0.655 (12) |
H29B | 0.3815 | 0.6375 | 0.4395 | 0.115* | 0.655 (12) |
C30 | 0.3206 (11) | 0.7012 (19) | 0.5352 (8) | 0.143 (7) | 0.655 (12) |
H30A | 0.3283 | 0.6104 | 0.5523 | 0.172* | 0.655 (12) |
H30B | 0.2331 | 0.7260 | 0.5186 | 0.172* | 0.655 (12) |
C27A | 0.456 (3) | 0.869 (2) | 0.5628 (15) | 0.112 (8) | 0.345 (12) |
H27C | 0.4264 | 0.9570 | 0.5623 | 0.134* | 0.345 (12) |
H27D | 0.5467 | 0.8662 | 0.5891 | 0.134* | 0.345 (12) |
C28A | 0.407 (3) | 0.808 (2) | 0.4721 (14) | 0.133 (9) | 0.345 (12) |
H28C | 0.4467 | 0.8438 | 0.4323 | 0.160* | 0.345 (12) |
H28D | 0.3164 | 0.8171 | 0.4440 | 0.160* | 0.345 (12) |
C29A | 0.446 (3) | 0.6715 (19) | 0.4983 (15) | 0.096 (7) | 0.345 (12) |
H29C | 0.4038 | 0.6107 | 0.4502 | 0.115* | 0.345 (12) |
H29D | 0.5361 | 0.6599 | 0.5181 | 0.115* | 0.345 (12) |
C30A | 0.401 (3) | 0.663 (2) | 0.5712 (17) | 0.128 (9) | 0.345 (12) |
H30C | 0.3172 | 0.6260 | 0.5489 | 0.153* | 0.345 (12) |
H30D | 0.4549 | 0.6054 | 0.6168 | 0.153* | 0.345 (12) |
C31 | 0.515 (2) | 1.064 (2) | 0.7922 (14) | 0.074 (6) | 0.44 (2) |
H31A | 0.5846 | 1.0317 | 0.7768 | 0.088* | 0.44 (2) |
H31B | 0.5289 | 1.0411 | 0.8544 | 0.088* | 0.44 (2) |
C32 | 0.505 (2) | 1.201 (2) | 0.7811 (19) | 0.124 (8) | 0.44 (2) |
H32A | 0.5451 | 1.2443 | 0.8386 | 0.149* | 0.44 (2) |
H32B | 0.5447 | 1.2296 | 0.7395 | 0.149* | 0.44 (2) |
C33 | 0.381 (2) | 1.226 (2) | 0.748 (2) | 0.109 (7) | 0.44 (2) |
H33A | 0.3596 | 1.2790 | 0.6937 | 0.131* | 0.44 (2) |
H33B | 0.3558 | 1.2715 | 0.7919 | 0.131* | 0.44 (2) |
C34 | 0.320 (2) | 1.107 (3) | 0.727 (2) | 0.117 (8) | 0.44 (2) |
H34A | 0.2755 | 1.0910 | 0.7679 | 0.140* | 0.44 (2) |
H34B | 0.2583 | 1.1099 | 0.6658 | 0.140* | 0.44 (2) |
C31A | 0.517 (2) | 1.066 (2) | 0.7535 (19) | 0.126 (8) | 0.56 (2) |
H31C | 0.5565 | 1.0286 | 0.7142 | 0.151* | 0.56 (2) |
H31D | 0.5688 | 1.0444 | 0.8153 | 0.151* | 0.56 (2) |
C32A | 0.5146 (19) | 1.201 (2) | 0.7438 (14) | 0.108 (5) | 0.56 (2) |
H32C | 0.5514 | 1.2429 | 0.8023 | 0.130* | 0.56 (2) |
H32D | 0.5613 | 1.2275 | 0.7062 | 0.130* | 0.56 (2) |
C33A | 0.391 (2) | 1.2340 (18) | 0.7041 (13) | 0.106 (5) | 0.56 (2) |
H33C | 0.3777 | 1.2825 | 0.6489 | 0.127* | 0.56 (2) |
H33D | 0.3652 | 1.2875 | 0.7446 | 0.127* | 0.56 (2) |
C34A | 0.3219 (15) | 1.1202 (19) | 0.6846 (14) | 0.107 (8) | 0.56 (2) |
H34C | 0.2924 | 1.1036 | 0.6201 | 0.129* | 0.56 (2) |
H34D | 0.2492 | 1.1286 | 0.7024 | 0.129* | 0.56 (2) |
C35 | 0.4589 (4) | 0.7480 (8) | 0.9015 (4) | 0.0894 (15) | |
H35A | 0.3789 | 0.7446 | 0.9101 | 0.107* | |
H35B | 0.4968 | 0.8323 | 0.9208 | 0.107* | |
C36 | 0.5420 (7) | 0.6446 (7) | 0.9521 (4) | 0.125 (3) | |
H36A | 0.6284 | 0.6748 | 0.9758 | 0.150* | |
H36B | 0.5185 | 0.6174 | 1.0024 | 0.150* | |
C37 | 0.5297 (6) | 0.5400 (6) | 0.8917 (5) | 0.124 (3) | |
H37A | 0.4742 | 0.4741 | 0.9001 | 0.148* | |
H37B | 0.6110 | 0.5010 | 0.9014 | 0.148* | |
C38 | 0.4762 (6) | 0.5961 (6) | 0.7999 (4) | 0.103 (2) | |
H38A | 0.5378 | 0.5940 | 0.7707 | 0.124* | |
H38B | 0.4030 | 0.5471 | 0.7632 | 0.124* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Y1 | 0.0359 (2) | 0.0568 (3) | 0.0430 (2) | 0.0018 (3) | 0.01434 (16) | 0.0109 (3) |
Cl1 | 0.0493 (7) | 0.0694 (8) | 0.0492 (7) | −0.0097 (6) | 0.0239 (6) | 0.0046 (6) |
O1 | 0.062 (2) | 0.089 (3) | 0.077 (3) | −0.0109 (19) | 0.033 (2) | −0.016 (2) |
O2 | 0.055 (2) | 0.055 (2) | 0.090 (3) | −0.0012 (19) | 0.009 (2) | −0.0030 (19) |
O3 | 0.076 (2) | 0.069 (2) | 0.075 (2) | 0.010 (3) | 0.0217 (17) | 0.010 (3) |
Li1 | 0.055 (5) | 0.072 (5) | 0.067 (6) | 0.000 (5) | 0.021 (4) | 0.001 (4) |
C1 | 0.041 (3) | 0.070 (4) | 0.074 (4) | 0.011 (3) | 0.016 (3) | 0.028 (3) |
C2 | 0.045 (3) | 0.096 (5) | 0.043 (3) | 0.003 (3) | 0.014 (2) | 0.014 (3) |
C3 | 0.050 (4) | 0.081 (5) | 0.053 (4) | −0.010 (4) | 0.007 (3) | −0.015 (3) |
C4 | 0.047 (3) | 0.057 (4) | 0.090 (5) | −0.007 (3) | 0.018 (3) | 0.000 (3) |
C5 | 0.041 (3) | 0.073 (5) | 0.080 (5) | −0.008 (3) | 0.019 (3) | 0.030 (4) |
C6 | 0.048 (3) | 0.095 (4) | 0.056 (3) | −0.002 (5) | 0.026 (2) | 0.025 (4) |
C7 | 0.047 (3) | 0.094 (5) | 0.060 (4) | 0.008 (3) | 0.027 (3) | 0.003 (3) |
C8 | 0.054 (3) | 0.056 (3) | 0.069 (4) | 0.007 (3) | 0.025 (3) | 0.005 (3) |
C9 | 0.037 (3) | 0.032 (3) | 0.040 (3) | 0.001 (2) | 0.016 (2) | 0.002 (2) |
C10 | 0.044 (3) | 0.039 (3) | 0.036 (3) | 0.003 (2) | 0.016 (2) | −0.001 (2) |
C11 | 0.057 (3) | 0.036 (3) | 0.049 (3) | 0.009 (2) | 0.016 (2) | 0.006 (2) |
C12 | 0.059 (3) | 0.051 (3) | 0.046 (3) | 0.012 (2) | 0.015 (2) | 0.013 (2) |
C13 | 0.045 (3) | 0.054 (3) | 0.037 (3) | 0.002 (2) | 0.007 (2) | −0.002 (2) |
C14 | 0.041 (3) | 0.035 (3) | 0.036 (3) | −0.002 (2) | 0.013 (2) | −0.002 (2) |
C15 | 0.050 (3) | 0.037 (3) | 0.047 (3) | 0.008 (2) | 0.019 (2) | 0.000 (2) |
C16 | 0.063 (3) | 0.045 (3) | 0.051 (3) | 0.006 (2) | 0.030 (2) | −0.002 (2) |
C17 | 0.083 (4) | 0.070 (4) | 0.050 (3) | 0.002 (3) | 0.036 (3) | −0.001 (3) |
C18 | 0.081 (4) | 0.076 (4) | 0.051 (3) | −0.008 (3) | 0.025 (3) | −0.022 (3) |
C19 | 0.079 (3) | 0.055 (3) | 0.067 (3) | −0.010 (4) | 0.025 (3) | −0.011 (4) |
C20 | 0.058 (3) | 0.050 (3) | 0.050 (3) | −0.005 (2) | 0.014 (2) | −0.003 (2) |
C21 | 0.032 (3) | 0.048 (3) | 0.040 (3) | −0.002 (2) | 0.013 (2) | −0.004 (2) |
C22 | 0.040 (3) | 0.040 (3) | 0.044 (3) | −0.005 (2) | 0.015 (2) | −0.011 (2) |
C23 | 0.053 (3) | 0.045 (3) | 0.056 (3) | −0.002 (2) | 0.020 (3) | −0.005 (3) |
C24 | 0.053 (3) | 0.047 (3) | 0.079 (4) | −0.001 (3) | 0.013 (3) | −0.012 (3) |
C25 | 0.051 (3) | 0.059 (4) | 0.066 (3) | −0.002 (3) | 0.026 (3) | −0.022 (3) |
C26 | 0.051 (3) | 0.055 (3) | 0.047 (3) | −0.004 (3) | 0.019 (2) | −0.009 (2) |
C27 | 0.045 (6) | 0.192 (15) | 0.076 (6) | −0.021 (6) | 0.023 (5) | −0.021 (7) |
C28 | 0.053 (6) | 0.168 (11) | 0.071 (7) | −0.027 (6) | 0.013 (5) | −0.009 (7) |
C29 | 0.097 (7) | 0.114 (10) | 0.077 (6) | −0.039 (8) | 0.031 (5) | −0.035 (7) |
C30 | 0.097 (9) | 0.247 (18) | 0.094 (9) | −0.094 (11) | 0.045 (7) | −0.051 (10) |
C27A | 0.136 (19) | 0.100 (13) | 0.097 (15) | −0.039 (14) | 0.038 (14) | −0.025 (12) |
C28A | 0.17 (2) | 0.110 (12) | 0.068 (11) | −0.012 (15) | −0.018 (14) | 0.018 (10) |
C29A | 0.107 (16) | 0.106 (10) | 0.059 (11) | 0.013 (13) | 0.010 (11) | −0.021 (10) |
C30A | 0.22 (3) | 0.082 (14) | 0.090 (17) | −0.020 (19) | 0.071 (16) | −0.018 (12) |
C31 | 0.062 (9) | 0.061 (7) | 0.063 (11) | −0.017 (7) | −0.020 (8) | −0.001 (8) |
C32 | 0.113 (9) | 0.066 (8) | 0.124 (15) | −0.015 (9) | −0.040 (11) | 0.004 (10) |
C33 | 0.095 (8) | 0.056 (9) | 0.184 (17) | 0.008 (8) | 0.060 (11) | −0.032 (12) |
C34 | 0.090 (11) | 0.076 (13) | 0.20 (2) | −0.005 (10) | 0.078 (13) | −0.011 (15) |
C31A | 0.077 (10) | 0.094 (8) | 0.176 (19) | 0.006 (8) | 0.009 (13) | −0.034 (13) |
C32A | 0.110 (7) | 0.108 (9) | 0.123 (12) | −0.029 (8) | 0.061 (8) | 0.030 (10) |
C33A | 0.113 (8) | 0.066 (7) | 0.113 (11) | −0.017 (7) | 0.010 (9) | 0.018 (10) |
C34A | 0.093 (9) | 0.058 (7) | 0.123 (13) | 0.010 (6) | −0.020 (10) | 0.023 (9) |
C35 | 0.085 (4) | 0.097 (4) | 0.096 (4) | 0.005 (5) | 0.045 (3) | 0.007 (5) |
C36 | 0.154 (7) | 0.099 (5) | 0.091 (5) | 0.044 (5) | 0.005 (5) | 0.018 (4) |
C37 | 0.120 (6) | 0.078 (5) | 0.135 (6) | 0.010 (4) | 0.001 (5) | 0.018 (5) |
C38 | 0.107 (5) | 0.093 (5) | 0.097 (5) | 0.017 (4) | 0.021 (4) | 0.002 (4) |
Y1—C9 | 2.463 (4) | C22—C23 | 1.379 (6) |
Y1—C7 | 2.537 (6) | C22—H22A | 0.9400 |
Y1—C4 | 2.530 (5) | C23—C24 | 1.358 (6) |
Y1—C6 | 2.546 (4) | C23—H23A | 0.9400 |
Y1—C3 | 2.551 (5) | C24—C25 | 1.389 (6) |
Y1—C8 | 2.565 (5) | C24—H24A | 0.9400 |
Y1—C5 | 2.573 (6) | C25—C26 | 1.385 (6) |
Y1—C2 | 2.593 (5) | C25—H25A | 0.9400 |
Y1—C1 | 2.616 (5) | C26—H26A | 0.9400 |
Y1—Cl1 | 2.6688 (13) | C27—C28 | 1.490 (13) |
Cl1—Li1 | 2.357 (8) | C27—H27A | 0.9800 |
O1—C27 | 1.366 (11) | C27—H27B | 0.9800 |
O1—C30A | 1.35 (2) | C28—C29 | 1.500 (11) |
O1—C30 | 1.438 (13) | C28—H28A | 0.9800 |
O1—C27A | 1.52 (2) | C28—H28B | 0.9800 |
O1—Li1 | 1.915 (9) | C29—C30 | 1.441 (12) |
O2—C34 | 1.34 (3) | C29—H29A | 0.9800 |
O2—C31A | 1.38 (3) | C29—H29B | 0.9800 |
O2—C31 | 1.42 (2) | C30—H30A | 0.9800 |
O2—C34A | 1.478 (17) | C30—H30B | 0.9800 |
O2—Li1 | 1.921 (9) | C27A—C28A | 1.493 (18) |
O3—C38 | 1.422 (7) | C27A—H27C | 0.9800 |
O3—C35 | 1.433 (5) | C27A—H27D | 0.9800 |
O3—Li1 | 1.930 (9) | C28A—C29A | 1.510 (17) |
C1—C2 | 1.402 (7) | C28A—H28C | 0.9800 |
C1—C8 | 1.408 (7) | C28A—H28D | 0.9800 |
C1—H1A | 0.9400 | C29A—C30A | 1.439 (18) |
C2—C3 | 1.392 (7) | C29A—H29C | 0.9800 |
C2—H2A | 0.9400 | C29A—H29D | 0.9800 |
C3—C4 | 1.407 (8) | C30A—H30C | 0.9800 |
C3—H3A | 0.9400 | C30A—H30D | 0.9800 |
C4—C5 | 1.401 (8) | C31—C32 | 1.431 (13) |
C4—H4A | 0.9400 | C31—H31A | 0.9800 |
C5—C6 | 1.354 (8) | C31—H31B | 0.9800 |
C5—H5A | 0.9400 | C32—C33 | 1.364 (13) |
C6—C7 | 1.427 (8) | C32—H32A | 0.9800 |
C6—H6A | 0.9400 | C32—H32B | 0.9800 |
C7—C8 | 1.387 (7) | C33—C34 | 1.399 (15) |
C7—H7A | 0.9400 | C33—H33A | 0.9800 |
C8—H8A | 0.9400 | C33—H33B | 0.9800 |
C9—C10 | 1.416 (5) | C34—H34A | 0.9800 |
C9—C14 | 1.414 (6) | C34—H34B | 0.9800 |
C10—C11 | 1.390 (5) | C31A—C32A | 1.414 (13) |
C10—C15 | 1.490 (5) | C31A—H31C | 0.9800 |
C11—C12 | 1.376 (6) | C31A—H31D | 0.9800 |
C11—H11A | 0.9400 | C32A—C33A | 1.378 (12) |
C12—C13 | 1.371 (5) | C32A—H32C | 0.9800 |
C12—H12A | 0.9400 | C32A—H32D | 0.9800 |
C13—C14 | 1.378 (6) | C33A—C34A | 1.399 (12) |
C13—H13A | 0.9400 | C33A—H33C | 0.9800 |
C14—C21 | 1.497 (5) | C33A—H33D | 0.9800 |
C15—C16 | 1.383 (5) | C34A—H34C | 0.9800 |
C15—C20 | 1.383 (5) | C34A—H34D | 0.9800 |
C16—C17 | 1.383 (6) | C35—C36 | 1.475 (8) |
C16—H16A | 0.9400 | C35—H35A | 0.9800 |
C17—C18 | 1.368 (6) | C35—H35B | 0.9800 |
C17—H17A | 0.9400 | C36—C37 | 1.430 (8) |
C18—C19 | 1.353 (6) | C36—H36A | 0.9800 |
C18—H18A | 0.9400 | C36—H36B | 0.9800 |
C19—C20 | 1.383 (5) | C37—C38 | 1.494 (7) |
C19—H19A | 0.9400 | C37—H37A | 0.9800 |
C20—H20A | 0.9400 | C37—H37B | 0.9800 |
C21—C22 | 1.384 (6) | C38—H38A | 0.9800 |
C21—C26 | 1.389 (6) | C38—H38B | 0.9800 |
C9—Y1—C7 | 111.40 (17) | C18—C17—H17A | 120.2 |
C9—Y1—C4 | 103.82 (16) | C19—C18—C17 | 119.9 (5) |
C7—Y1—C4 | 83.3 (2) | C19—C18—H18A | 120.0 |
C9—Y1—C6 | 93.66 (15) | C17—C18—H18A | 120.0 |
C7—Y1—C6 | 32.62 (18) | C18—C19—C20 | 120.4 (5) |
C4—Y1—C6 | 60.0 (2) | C18—C19—H19A | 119.8 |
C9—Y1—C3 | 128.95 (17) | C20—C19—H19A | 119.8 |
C7—Y1—C3 | 91.63 (19) | C19—C20—C15 | 121.5 (5) |
C4—Y1—C3 | 32.14 (18) | C19—C20—H20A | 119.3 |
C6—Y1—C3 | 82.01 (19) | C15—C20—H20A | 119.3 |
C9—Y1—C8 | 138.51 (16) | C22—C21—C26 | 118.6 (5) |
C7—Y1—C8 | 31.53 (17) | C22—C21—C14 | 119.8 (5) |
C4—Y1—C8 | 91.33 (16) | C26—C21—C14 | 121.6 (5) |
C6—Y1—C8 | 60.8 (2) | C23—C22—C21 | 121.0 (5) |
C3—Y1—C8 | 82.38 (19) | C23—C22—H22A | 119.5 |
C9—Y1—C5 | 90.84 (16) | C21—C22—H22A | 119.5 |
C7—Y1—C5 | 60.76 (18) | C22—C23—C24 | 120.2 (5) |
C4—Y1—C5 | 31.86 (19) | C22—C23—H23A | 119.9 |
C6—Y1—C5 | 30.66 (18) | C24—C23—H23A | 119.9 |
C3—Y1—C5 | 60.9 (2) | C25—C24—C23 | 120.3 (5) |
C8—Y1—C5 | 82.04 (19) | C25—C24—H24A | 119.9 |
C9—Y1—C2 | 158.93 (17) | C23—C24—H24A | 119.9 |
C7—Y1—C2 | 82.30 (18) | C24—C25—C26 | 119.6 (5) |
C4—Y1—C2 | 60.6 (2) | C24—C25—H25A | 120.2 |
C6—Y1—C2 | 90.12 (16) | C26—C25—H25A | 120.2 |
C3—Y1—C2 | 31.39 (16) | C25—C26—C21 | 120.4 (5) |
C8—Y1—C2 | 60.24 (18) | C25—C26—H26A | 119.8 |
C5—Y1—C2 | 81.93 (19) | C21—C26—H26A | 119.8 |
C9—Y1—C1 | 169.56 (18) | O1—C27—C28 | 106.1 (7) |
C7—Y1—C1 | 60.2 (2) | O1—C27—H27A | 110.5 |
C4—Y1—C1 | 82.08 (17) | C28—C27—H27A | 110.5 |
C6—Y1—C1 | 81.75 (18) | O1—C27—H27B | 110.5 |
C3—Y1—C1 | 59.9 (2) | C28—C27—H27B | 110.5 |
C8—Y1—C1 | 31.51 (16) | H27A—C27—H27B | 108.7 |
C5—Y1—C1 | 89.91 (16) | C27—C28—C29 | 105.6 (10) |
C2—Y1—C1 | 31.21 (16) | C27—C28—H28A | 110.6 |
C9—Y1—Cl1 | 95.47 (10) | C29—C28—H28A | 110.6 |
C7—Y1—Cl1 | 127.63 (16) | C27—C28—H28B | 110.6 |
C4—Y1—Cl1 | 133.82 (17) | C29—C28—H28B | 110.6 |
C6—Y1—Cl1 | 160.11 (19) | H28A—C28—H28B | 108.8 |
C3—Y1—Cl1 | 105.50 (15) | C30—C29—C28 | 103.3 (8) |
C8—Y1—Cl1 | 101.33 (13) | C30—C29—H29A | 111.1 |
C5—Y1—Cl1 | 165.68 (17) | C28—C29—H29A | 111.1 |
C2—Y1—Cl1 | 87.68 (14) | C30—C29—H29B | 111.1 |
C1—Y1—Cl1 | 86.21 (12) | C28—C29—H29B | 111.1 |
Li1—Cl1—Y1 | 135.8 (2) | H29A—C29—H29B | 109.1 |
C27—O1—C30A | 85.1 (13) | C29—C30—O1 | 110.0 (8) |
C27—O1—C30 | 106.9 (7) | C29—C30—H30A | 109.7 |
C30A—O1—C30 | 40.9 (13) | O1—C30—H30A | 109.7 |
C27—O1—C27A | 36.4 (10) | C29—C30—H30B | 109.6 |
C30A—O1—C27A | 103.0 (13) | O1—C30—H30B | 109.6 |
C30—O1—C27A | 100.5 (9) | H30A—C30—H30B | 108.2 |
C27—O1—Li1 | 125.6 (5) | C28A—C27A—O1 | 98.1 (16) |
C30A—O1—Li1 | 135.9 (10) | C28A—C27A—H27C | 112.1 |
C30—O1—Li1 | 127.5 (6) | O1—C27A—H27C | 112.2 |
C27A—O1—Li1 | 120.5 (9) | C28A—C27A—H27D | 112.2 |
C34—O2—C31A | 108.0 (14) | O1—C27A—H27D | 112.1 |
C34—O2—C31 | 103.0 (14) | H27C—C27A—H27D | 109.8 |
C31A—O2—C31 | 25.9 (18) | C27A—C28A—C29A | 98.9 (15) |
C34—O2—C34A | 28.2 (17) | C27A—C28A—H28C | 111.9 |
C31A—O2—C34A | 100.0 (12) | C29A—C28A—H28C | 111.9 |
C31—O2—C34A | 107.8 (12) | C27A—C28A—H28D | 112.0 |
C34—O2—Li1 | 124.6 (11) | C29A—C28A—H28D | 112.0 |
C31A—O2—Li1 | 127.2 (10) | H28C—C28A—H28D | 109.7 |
C31—O2—Li1 | 128.0 (9) | C30A—C29A—C28A | 97.1 (17) |
C34A—O2—Li1 | 123.8 (8) | C30A—C29A—H29C | 112.4 |
C38—O3—C35 | 109.3 (5) | C28A—C29A—H29C | 112.3 |
C38—O3—Li1 | 123.3 (4) | C30A—C29A—H29D | 112.3 |
C35—O3—Li1 | 126.1 (5) | C28A—C29A—H29D | 112.4 |
O1—Li1—O2 | 109.8 (4) | H29C—C29A—H29D | 109.9 |
O1—Li1—O3 | 107.4 (4) | O1—C30A—C29A | 113.9 (16) |
O2—Li1—O3 | 112.7 (4) | O1—C30A—H30C | 108.7 |
O1—Li1—Cl1 | 106.9 (3) | C29A—C30A—H30C | 108.8 |
O2—Li1—Cl1 | 103.8 (4) | O1—C30A—H30D | 108.8 |
O3—Li1—Cl1 | 116.0 (4) | C29A—C30A—H30D | 108.8 |
C2—C1—C8 | 134.3 (5) | H30C—C30A—H30D | 107.7 |
C2—C1—Y1 | 73.5 (3) | O2—C31—C32 | 106.4 (12) |
C8—C1—Y1 | 72.2 (3) | O2—C31—H31A | 110.4 |
C2—C1—H1A | 112.9 | C32—C31—H31A | 110.4 |
C8—C1—H1A | 112.9 | O2—C31—H31B | 110.4 |
Y1—C1—H1A | 139.3 | C32—C31—H31B | 110.4 |
C1—C2—C3 | 135.0 (6) | H31A—C31—H31B | 108.6 |
C1—C2—Y1 | 75.3 (3) | C33—C32—C31 | 105.3 (13) |
C3—C2—Y1 | 72.6 (3) | C33—C32—H32A | 110.7 |
C1—C2—H2A | 112.5 | C31—C32—H32A | 110.7 |
C3—C2—H2A | 112.5 | C33—C32—H32B | 110.7 |
Y1—C2—H2A | 136.2 | C31—C32—H32B | 110.7 |
C2—C3—C4 | 135.0 (6) | H32A—C32—H32B | 108.8 |
C2—C3—Y1 | 76.0 (3) | C32—C33—C34 | 106.9 (14) |
C4—C3—Y1 | 73.1 (3) | C32—C33—H33A | 110.3 |
C2—C3—H3A | 112.5 | C34—C33—H33A | 110.3 |
C4—C3—H3A | 112.5 | C32—C33—H33B | 110.3 |
Y1—C3—H3A | 134.2 | C34—C33—H33B | 110.3 |
C5—C4—C3 | 135.2 (6) | H33A—C33—H33B | 108.6 |
C5—C4—Y1 | 75.8 (3) | O2—C34—C33 | 111.0 (15) |
C3—C4—Y1 | 74.8 (3) | O2—C34—H34A | 109.4 |
C5—C4—H4A | 112.4 | C33—C34—H34A | 109.4 |
C3—C4—H4A | 112.4 | O2—C34—H34B | 109.4 |
Y1—C4—H4A | 131.9 | C33—C34—H34B | 109.4 |
C6—C5—C4 | 134.1 (6) | H34A—C34—H34B | 108.0 |
C6—C5—Y1 | 73.6 (3) | O2—C31A—C32A | 113.4 (13) |
C4—C5—Y1 | 72.4 (3) | O2—C31A—H31C | 108.9 |
C6—C5—H5A | 112.9 | C32A—C31A—H31C | 108.9 |
C4—C5—H5A | 112.9 | O2—C31A—H31D | 108.9 |
Y1—C5—H5A | 138.7 | C32A—C31A—H31D | 108.9 |
C5—C6—C7 | 136.7 (5) | H31C—C31A—H31D | 107.7 |
C5—C6—Y1 | 75.8 (3) | C33A—C32A—C31A | 106.0 (12) |
C7—C6—Y1 | 73.4 (3) | C33A—C32A—H32C | 110.5 |
C5—C6—H6A | 111.7 | C31A—C32A—H32C | 110.5 |
C7—C6—H6A | 111.7 | C33A—C32A—H32D | 110.5 |
Y1—C6—H6A | 136.1 | C31A—C32A—H32D | 110.5 |
C8—C7—C6 | 133.7 (5) | H32C—C32A—H32D | 108.7 |
C8—C7—Y1 | 75.3 (3) | C32A—C33A—C34A | 107.7 (12) |
C6—C7—Y1 | 74.0 (3) | C32A—C33A—H33C | 110.2 |
C8—C7—H7A | 113.1 | C34A—C33A—H33C | 110.2 |
C6—C7—H7A | 113.1 | C32A—C33A—H33D | 110.2 |
Y1—C7—H7A | 132.3 | C34A—C33A—H33D | 110.2 |
C7—C8—C1 | 135.5 (5) | H33C—C33A—H33D | 108.5 |
C7—C8—Y1 | 73.1 (3) | C33A—C34A—O2 | 109.5 (10) |
C1—C8—Y1 | 76.2 (3) | C33A—C34A—H34C | 109.8 |
C7—C8—H8A | 112.2 | O2—C34A—H34C | 109.8 |
C1—C8—H8A | 112.2 | C33A—C34A—H34D | 109.8 |
Y1—C8—H8A | 134.2 | O2—C34A—H34D | 109.8 |
C10—C9—C14 | 114.5 (4) | H34C—C34A—H34D | 108.2 |
C10—C9—Y1 | 122.2 (3) | O3—C35—C36 | 105.2 (6) |
C14—C9—Y1 | 120.9 (3) | O3—C35—H35A | 110.7 |
C11—C10—C9 | 122.7 (4) | C36—C35—H35A | 110.7 |
C11—C10—C15 | 118.8 (4) | O3—C35—H35B | 110.7 |
C9—C10—C15 | 118.5 (3) | C36—C35—H35B | 110.7 |
C12—C11—C10 | 119.9 (4) | H35A—C35—H35B | 108.8 |
C12—C11—H11A | 120.1 | C37—C36—C35 | 107.3 (5) |
C10—C11—H11A | 120.1 | C37—C36—H36A | 110.2 |
C13—C12—C11 | 119.5 (4) | C35—C36—H36A | 110.2 |
C13—C12—H12A | 120.2 | C37—C36—H36B | 110.2 |
C11—C12—H12A | 120.2 | C35—C36—H36B | 110.2 |
C14—C13—C12 | 120.9 (4) | H36A—C36—H36B | 108.5 |
C14—C13—H13A | 119.6 | C36—C37—C38 | 105.8 (5) |
C12—C13—H13A | 119.6 | C36—C37—H37A | 110.6 |
C13—C14—C9 | 122.5 (4) | C38—C37—H37A | 110.6 |
C13—C14—C21 | 119.9 (5) | C36—C37—H37B | 110.6 |
C9—C14—C21 | 117.6 (4) | C38—C37—H37B | 110.6 |
C16—C15—C20 | 116.6 (4) | H37A—C37—H37B | 108.7 |
C16—C15—C10 | 121.5 (4) | O3—C38—C37 | 107.1 (5) |
C20—C15—C10 | 121.8 (4) | O3—C38—H38A | 110.3 |
C17—C16—C15 | 122.0 (4) | C37—C38—H38A | 110.3 |
C17—C16—H16A | 119.0 | O3—C38—H38B | 110.3 |
C15—C16—H16A | 119.0 | C37—C38—H38B | 110.3 |
C16—C17—C18 | 119.6 (5) | H38A—C38—H38B | 108.6 |
C16—C17—H17A | 120.2 |
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