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
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 |