Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804021439/bt6499sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804021439/bt6499Isup2.hkl |
CCDC reference: 252756
Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: 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.
[LuLi(C8H8)(C18H13)Cl(C4H8O)3] | F(000) = 1552 |
Mr = 767.10 | Dx = 1.439 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 500 reflections |
a = 12.6936 (19) Å | θ = 2.5–25.0° |
b = 17.023 (3) Å | µ = 2.90 mm−1 |
c = 16.809 (3) Å | T = 220 K |
β = 102.843 (3)° | Block, colorless |
V = 3541.2 (10) Å3 | 0.25 × 0.20 × 0.20 mm |
Z = 4 |
Bruker SMART CCD area-detector diffractometer | 6220 independent reflections |
Radiation source: fine-focus sealed tube | 4622 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.032 |
φ and ω scans | θmax = 25.0°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Bruker, 2001) | h = −15→14 |
Tmin = 0.499, Tmax = 0.559 | k = −19→20 |
20849 measured reflections | l = −19→19 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.030 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.077 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0252P)2 + 3.3351P] where P = (Fo2 + 2Fc2)/3 |
6220 reflections | (Δ/σ)max = 0.001 |
388 parameters | Δρmax = 0.48 e Å−3 |
23 restraints | Δρmin = −0.53 e Å−3 |
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) | |
Lu1 | 0.817723 (13) | 0.251775 (10) | 0.442996 (10) | 0.04421 (8) | |
Cl1 | 0.61584 (9) | 0.28391 (8) | 0.44172 (7) | 0.0597 (3) | |
Li1 | 0.4867 (7) | 0.2508 (4) | 0.5156 (5) | 0.062 (2) | |
O1 | 0.5402 (3) | 0.2038 (2) | 0.6198 (2) | 0.0768 (10) | |
O2 | 0.4090 (3) | 0.3421 (2) | 0.5381 (2) | 0.0807 (10) | |
O3 | 0.3844 (3) | 0.1843 (2) | 0.4469 (2) | 0.0887 (11) | |
C1 | 0.9922 (5) | 0.2035 (4) | 0.4132 (4) | 0.0851 (19) | |
H1A | 1.0459 | 0.1656 | 0.4320 | 0.102* | |
C2 | 0.9094 (5) | 0.1748 (3) | 0.3527 (4) | 0.0782 (17) | |
H2A | 0.9161 | 0.1207 | 0.3438 | 0.094* | |
C3 | 0.8193 (5) | 0.2069 (4) | 0.3025 (3) | 0.0797 (17) | |
H3A | 0.7778 | 0.1692 | 0.2684 | 0.096* | |
C4 | 0.7745 (4) | 0.2820 (5) | 0.2900 (3) | 0.0805 (17) | |
H4A | 0.7152 | 0.2842 | 0.2451 | 0.097* | |
C5 | 0.7970 (5) | 0.3533 (4) | 0.3280 (4) | 0.0823 (18) | |
H5A | 0.7489 | 0.3927 | 0.3032 | 0.099* | |
C6 | 0.8722 (6) | 0.3809 (3) | 0.3929 (5) | 0.088 (2) | |
H6A | 0.8598 | 0.4334 | 0.4053 | 0.106* | |
C7 | 0.9643 (6) | 0.3490 (4) | 0.4459 (4) | 0.0836 (18) | |
H7A | 0.9991 | 0.3853 | 0.4851 | 0.100* | |
C8 | 1.0154 (4) | 0.2762 (5) | 0.4536 (4) | 0.0865 (19) | |
H8A | 1.0792 | 0.2753 | 0.4946 | 0.104* | |
C9 | 0.8596 (3) | 0.1815 (2) | 0.5695 (2) | 0.0422 (9) | |
C10 | 0.8635 (3) | 0.0979 (2) | 0.5733 (3) | 0.0485 (10) | |
C11 | 0.9155 (4) | 0.0578 (3) | 0.6437 (3) | 0.0683 (14) | |
H11A | 0.9163 | 0.0026 | 0.6445 | 0.082* | |
C12 | 0.9654 (4) | 0.0993 (3) | 0.7120 (3) | 0.0751 (15) | |
H12A | 1.0001 | 0.0723 | 0.7594 | 0.090* | |
C13 | 0.9648 (4) | 0.1801 (3) | 0.7114 (3) | 0.0623 (12) | |
H13A | 1.0002 | 0.2083 | 0.7578 | 0.075* | |
C14 | 0.9111 (3) | 0.2202 (3) | 0.6414 (3) | 0.0494 (10) | |
C15 | 0.8114 (3) | 0.0528 (2) | 0.4992 (3) | 0.0497 (10) | |
C16 | 0.8576 (4) | −0.0154 (3) | 0.4750 (3) | 0.0690 (14) | |
H16A | 0.9224 | −0.0349 | 0.5073 | 0.083* | |
C17 | 0.8093 (5) | −0.0542 (3) | 0.4043 (4) | 0.0887 (18) | |
H17A | 0.8417 | −0.0999 | 0.3893 | 0.106* | |
C18 | 0.7158 (5) | −0.0278 (3) | 0.3560 (3) | 0.0849 (17) | |
H18A | 0.6839 | −0.0545 | 0.3077 | 0.102* | |
C19 | 0.6680 (4) | 0.0392 (3) | 0.3788 (3) | 0.0644 (13) | |
H19A | 0.6031 | 0.0581 | 0.3459 | 0.077* | |
C20 | 0.7150 (3) | 0.0780 (2) | 0.4493 (3) | 0.0494 (10) | |
H20A | 0.6810 | 0.1230 | 0.4643 | 0.059* | |
C21 | 0.9114 (4) | 0.3082 (3) | 0.6422 (2) | 0.0527 (11) | |
C22 | 0.8170 (4) | 0.3487 (3) | 0.6108 (3) | 0.0604 (12) | |
H22A | 0.7523 | 0.3205 | 0.5932 | 0.073* | |
C23 | 0.8150 (5) | 0.4295 (3) | 0.6047 (3) | 0.0761 (15) | |
H23A | 0.7496 | 0.4555 | 0.5829 | 0.091* | |
C24 | 0.9085 (6) | 0.4724 (3) | 0.6305 (3) | 0.0855 (18) | |
H24A | 0.9079 | 0.5273 | 0.6246 | 0.103* | |
C25 | 1.0018 (5) | 0.4340 (3) | 0.6645 (3) | 0.0799 (17) | |
H25A | 1.0654 | 0.4628 | 0.6839 | 0.096* | |
C26 | 1.0036 (4) | 0.3523 (3) | 0.6707 (3) | 0.0678 (13) | |
H26A | 1.0686 | 0.3268 | 0.6947 | 0.081* | |
C27 | 0.5988 (9) | 0.1317 (6) | 0.6338 (5) | 0.071 (3)* | 0.577 (13) |
H27A | 0.6532 | 0.1280 | 0.6007 | 0.085* | 0.577 (13) |
H27B | 0.5505 | 0.0862 | 0.6227 | 0.085* | 0.577 (13) |
C28 | 0.6513 (8) | 0.1392 (8) | 0.7252 (5) | 0.074 (4)* | 0.577 (13) |
H28A | 0.6870 | 0.0909 | 0.7492 | 0.089* | 0.577 (13) |
H28B | 0.6998 | 0.1844 | 0.7382 | 0.089* | 0.577 (13) |
C29 | 0.5421 (9) | 0.1522 (8) | 0.7445 (8) | 0.104 (4)* | 0.577 (13) |
H29A | 0.5034 | 0.1022 | 0.7430 | 0.125* | 0.577 (13) |
H29B | 0.5506 | 0.1749 | 0.7992 | 0.125* | 0.577 (13) |
C30 | 0.4812 (11) | 0.2066 (7) | 0.6826 (7) | 0.095 (4)* | 0.577 (13) |
H30A | 0.4066 | 0.1887 | 0.6625 | 0.114* | 0.577 (13) |
H30B | 0.4804 | 0.2599 | 0.7045 | 0.114* | 0.577 (13) |
C27A | 0.6427 (15) | 0.1661 (11) | 0.6497 (10) | 0.100 (6)* | 0.423 (13) |
H27C | 0.6995 | 0.2052 | 0.6686 | 0.121* | 0.423 (13) |
H27D | 0.6627 | 0.1342 | 0.6069 | 0.121* | 0.423 (13) |
C28A | 0.627 (2) | 0.1157 (10) | 0.7189 (11) | 0.145 (11)* | 0.423 (13) |
H28C | 0.5709 | 0.0757 | 0.7023 | 0.174* | 0.423 (13) |
H28D | 0.6942 | 0.0915 | 0.7490 | 0.174* | 0.423 (13) |
C29A | 0.5914 (14) | 0.1825 (8) | 0.7629 (8) | 0.083 (5)* | 0.423 (13) |
H29C | 0.5417 | 0.1645 | 0.7960 | 0.100* | 0.423 (13) |
H29D | 0.6537 | 0.2076 | 0.7988 | 0.100* | 0.423 (13) |
C30A | 0.5368 (15) | 0.2381 (9) | 0.6999 (8) | 0.088 (5)* | 0.423 (13) |
H30C | 0.5737 | 0.2890 | 0.7068 | 0.105* | 0.423 (13) |
H30D | 0.4617 | 0.2460 | 0.7042 | 0.105* | 0.423 (13) |
C31 | 0.3076 (10) | 0.3376 (7) | 0.5682 (9) | 0.084 (4)* | 0.500 (13) |
H31A | 0.2442 | 0.3291 | 0.5238 | 0.101* | 0.500 (13) |
H31B | 0.3110 | 0.2967 | 0.6098 | 0.101* | 0.500 (13) |
C32 | 0.309 (2) | 0.4178 (8) | 0.6034 (15) | 0.165 (8)* | 0.500 (13) |
H32A | 0.2376 | 0.4415 | 0.5851 | 0.198* | 0.500 (13) |
H32B | 0.3241 | 0.4136 | 0.6630 | 0.198* | 0.500 (13) |
C33 | 0.3900 (11) | 0.4696 (8) | 0.5806 (10) | 0.117 (5)* | 0.500 (13) |
H33A | 0.4444 | 0.4864 | 0.6286 | 0.140* | 0.500 (13) |
H33B | 0.3563 | 0.5161 | 0.5511 | 0.140* | 0.500 (13) |
C34 | 0.4374 (10) | 0.4183 (7) | 0.5276 (9) | 0.091 (4)* | 0.500 (13) |
H34A | 0.4111 | 0.4338 | 0.4705 | 0.109* | 0.500 (13) |
H34B | 0.5162 | 0.4234 | 0.5413 | 0.109* | 0.500 (13) |
C31A | 0.2977 (13) | 0.3560 (9) | 0.5146 (12) | 0.127 (6)* | 0.500 (13) |
H31C | 0.2586 | 0.3062 | 0.5137 | 0.153* | 0.500 (13) |
H31D | 0.2802 | 0.3782 | 0.4595 | 0.153* | 0.500 (13) |
C32A | 0.2637 (9) | 0.4103 (6) | 0.5713 (7) | 0.078 (4)* | 0.500 (13) |
H32C | 0.2276 | 0.3822 | 0.6087 | 0.093* | 0.500 (13) |
H32D | 0.2143 | 0.4501 | 0.5419 | 0.093* | 0.500 (13) |
C33A | 0.3660 (8) | 0.4468 (8) | 0.6164 (8) | 0.083 (4)* | 0.500 (13) |
H33C | 0.3641 | 0.5036 | 0.6067 | 0.099* | 0.500 (13) |
H33D | 0.3749 | 0.4379 | 0.6752 | 0.099* | 0.500 (13) |
C34A | 0.4575 (11) | 0.4112 (8) | 0.5878 (12) | 0.115 (5)* | 0.500 (13) |
H34C | 0.5147 | 0.3945 | 0.6341 | 0.138* | 0.500 (13) |
H34D | 0.4879 | 0.4485 | 0.5546 | 0.138* | 0.500 (13) |
C35 | 0.335 (3) | 0.1206 (14) | 0.4642 (19) | 0.167 (14)* | 0.281 (9) |
H35A | 0.2593 | 0.1323 | 0.4653 | 0.200* | 0.281 (9) |
H35B | 0.3710 | 0.0993 | 0.5174 | 0.200* | 0.281 (9) |
C36 | 0.340 (3) | 0.0641 (15) | 0.3982 (16) | 0.135 (12)* | 0.281 (9) |
H36A | 0.4088 | 0.0355 | 0.4099 | 0.162* | 0.281 (9) |
H36B | 0.2805 | 0.0263 | 0.3907 | 0.162* | 0.281 (9) |
C37 | 0.331 (2) | 0.1145 (11) | 0.3260 (12) | 0.091 (8)* | 0.281 (9) |
H37A | 0.3684 | 0.0912 | 0.2867 | 0.109* | 0.281 (9) |
H37B | 0.2549 | 0.1231 | 0.2991 | 0.109* | 0.281 (9) |
C38 | 0.3827 (16) | 0.1884 (10) | 0.3590 (9) | 0.071 (6)* | 0.281 (9) |
H38A | 0.3408 | 0.2338 | 0.3338 | 0.085* | 0.281 (9) |
H38B | 0.4561 | 0.1921 | 0.3499 | 0.085* | 0.281 (9) |
C35A | 0.3894 (7) | 0.1005 (5) | 0.4423 (5) | 0.082 (3)* | 0.719 (9) |
H35C | 0.3544 | 0.0760 | 0.4825 | 0.099* | 0.719 (9) |
H35D | 0.4645 | 0.0825 | 0.4521 | 0.099* | 0.719 (9) |
C36A | 0.3299 (10) | 0.0813 (7) | 0.3569 (7) | 0.121 (4)* | 0.719 (9) |
H36C | 0.3808 | 0.0746 | 0.3214 | 0.146* | 0.719 (9) |
H36D | 0.2886 | 0.0326 | 0.3563 | 0.146* | 0.719 (9) |
C37A | 0.2570 (7) | 0.1476 (4) | 0.3290 (5) | 0.092 (3)* | 0.719 (9) |
H37C | 0.1854 | 0.1380 | 0.3400 | 0.111* | 0.719 (9) |
H37D | 0.2492 | 0.1566 | 0.2704 | 0.111* | 0.719 (9) |
C38A | 0.3099 (9) | 0.2151 (6) | 0.3768 (6) | 0.118 (4)* | 0.719 (9) |
H38C | 0.3484 | 0.2469 | 0.3437 | 0.142* | 0.719 (9) |
H38D | 0.2559 | 0.2483 | 0.3939 | 0.142* | 0.719 (9) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Lu1 | 0.04116 (11) | 0.05470 (12) | 0.03883 (11) | 0.00546 (8) | 0.01333 (8) | 0.01167 (8) |
Cl1 | 0.0461 (6) | 0.0863 (8) | 0.0488 (6) | 0.0163 (6) | 0.0150 (5) | 0.0115 (6) |
Li1 | 0.068 (5) | 0.061 (5) | 0.057 (5) | 0.000 (4) | 0.018 (4) | 0.004 (4) |
O1 | 0.094 (3) | 0.088 (3) | 0.061 (2) | 0.025 (2) | 0.043 (2) | 0.0179 (18) |
O2 | 0.058 (2) | 0.075 (2) | 0.116 (3) | 0.0057 (17) | 0.034 (2) | −0.008 (2) |
O3 | 0.104 (3) | 0.070 (2) | 0.085 (3) | −0.020 (2) | 0.006 (2) | 0.001 (2) |
C1 | 0.065 (4) | 0.101 (5) | 0.104 (5) | 0.037 (3) | 0.048 (4) | 0.049 (4) |
C2 | 0.092 (4) | 0.062 (3) | 0.100 (5) | 0.007 (3) | 0.064 (4) | 0.008 (3) |
C3 | 0.086 (4) | 0.107 (5) | 0.058 (3) | −0.034 (4) | 0.043 (3) | −0.020 (3) |
C4 | 0.058 (3) | 0.147 (6) | 0.038 (3) | 0.005 (4) | 0.013 (2) | 0.030 (4) |
C5 | 0.084 (4) | 0.093 (5) | 0.082 (4) | 0.030 (3) | 0.042 (4) | 0.051 (4) |
C6 | 0.130 (6) | 0.052 (3) | 0.108 (5) | 0.000 (4) | 0.079 (5) | 0.008 (3) |
C7 | 0.100 (5) | 0.097 (5) | 0.066 (4) | −0.045 (4) | 0.044 (4) | −0.017 (3) |
C8 | 0.040 (3) | 0.151 (6) | 0.071 (4) | −0.018 (3) | 0.017 (3) | 0.028 (4) |
C9 | 0.037 (2) | 0.052 (2) | 0.037 (2) | 0.0002 (17) | 0.0078 (18) | 0.0044 (18) |
C10 | 0.043 (2) | 0.050 (2) | 0.051 (3) | 0.0023 (18) | 0.007 (2) | 0.008 (2) |
C11 | 0.070 (3) | 0.059 (3) | 0.068 (3) | 0.005 (2) | −0.002 (3) | 0.021 (3) |
C12 | 0.074 (4) | 0.086 (4) | 0.055 (3) | 0.003 (3) | −0.009 (3) | 0.024 (3) |
C13 | 0.058 (3) | 0.082 (3) | 0.040 (3) | −0.004 (2) | −0.005 (2) | 0.007 (2) |
C14 | 0.046 (2) | 0.060 (2) | 0.041 (2) | −0.001 (2) | 0.008 (2) | 0.006 (2) |
C15 | 0.055 (3) | 0.044 (2) | 0.051 (3) | −0.0011 (19) | 0.014 (2) | 0.0028 (19) |
C16 | 0.062 (3) | 0.055 (3) | 0.090 (4) | 0.008 (2) | 0.017 (3) | −0.002 (3) |
C17 | 0.100 (5) | 0.067 (4) | 0.102 (5) | 0.003 (3) | 0.031 (4) | −0.029 (3) |
C18 | 0.102 (5) | 0.087 (4) | 0.068 (4) | −0.011 (3) | 0.024 (3) | −0.030 (3) |
C19 | 0.069 (3) | 0.074 (3) | 0.050 (3) | −0.002 (2) | 0.011 (2) | −0.010 (2) |
C20 | 0.054 (3) | 0.050 (2) | 0.046 (2) | −0.003 (2) | 0.015 (2) | −0.003 (2) |
C21 | 0.061 (3) | 0.068 (3) | 0.028 (2) | −0.009 (2) | 0.007 (2) | −0.004 (2) |
C22 | 0.074 (3) | 0.059 (3) | 0.047 (3) | −0.004 (2) | 0.009 (2) | −0.005 (2) |
C23 | 0.103 (4) | 0.064 (3) | 0.059 (3) | 0.013 (3) | 0.015 (3) | −0.006 (3) |
C24 | 0.135 (6) | 0.062 (3) | 0.059 (4) | −0.008 (4) | 0.020 (4) | −0.010 (3) |
C25 | 0.112 (5) | 0.075 (4) | 0.052 (3) | −0.039 (3) | 0.016 (3) | −0.011 (3) |
C26 | 0.072 (3) | 0.080 (4) | 0.049 (3) | −0.015 (3) | 0.007 (3) | −0.007 (2) |
Lu1—C9 | 2.394 (4) | C24—H24A | 0.9400 |
Lu1—C7 | 2.482 (5) | C25—C26 | 1.394 (7) |
Lu1—C2 | 2.481 (5) | C25—H25A | 0.9400 |
Lu1—C3 | 2.486 (5) | C26—H26A | 0.9400 |
Lu1—C6 | 2.505 (5) | C27—C28 | 1.539 (8) |
Lu1—C8 | 2.510 (5) | C27—H27A | 0.9800 |
Lu1—C1 | 2.515 (5) | C27—H27B | 0.9800 |
Lu1—C4 | 2.560 (5) | C28—C29 | 1.508 (9) |
Lu1—C5 | 2.562 (5) | C28—H28A | 0.9800 |
Lu1—Cl1 | 2.6158 (11) | C28—H28B | 0.9800 |
Cl1—Li1 | 2.336 (8) | C29—C30 | 1.477 (8) |
Li1—O1 | 1.907 (9) | C29—H29A | 0.9800 |
Li1—O3 | 1.907 (9) | C29—H29B | 0.9800 |
Li1—O2 | 1.922 (8) | C30—H30A | 0.9800 |
O1—C27A | 1.437 (15) | C30—H30B | 0.9800 |
O1—C30 | 1.425 (11) | C27A—C28A | 1.495 (10) |
O1—C27 | 1.428 (9) | C27A—H27C | 0.9800 |
O1—C30A | 1.478 (14) | C27A—H27D | 0.9800 |
O2—C34 | 1.367 (12) | C28A—C29A | 1.482 (10) |
O2—C31A | 1.400 (16) | C28A—H28C | 0.9800 |
O2—C31 | 1.486 (12) | C28A—H28D | 0.9800 |
O2—C34A | 1.494 (15) | C29A—C30A | 1.473 (9) |
O3—C35 | 1.321 (18) | C29A—H29C | 0.9800 |
O3—C35A | 1.431 (8) | C29A—H29D | 0.9800 |
O3—C38A | 1.436 (9) | C30A—H30C | 0.9800 |
O3—C38 | 1.473 (14) | C30A—H30D | 0.9800 |
C1—C2 | 1.379 (9) | C31—C32 | 1.486 (9) |
C1—C8 | 1.412 (9) | C31—H31A | 0.9800 |
C1—H1A | 0.9400 | C31—H31B | 0.9800 |
C2—C3 | 1.375 (8) | C32—C33 | 1.467 (10) |
C2—H2A | 0.9400 | C32—H32A | 0.9800 |
C3—C4 | 1.396 (9) | C32—H32B | 0.9800 |
C3—H3A | 0.9400 | C33—C34 | 1.469 (9) |
C4—C5 | 1.371 (8) | C33—H33A | 0.9800 |
C4—H4A | 0.9400 | C33—H33B | 0.9800 |
C5—C6 | 1.364 (9) | C34—H34A | 0.9800 |
C5—H5A | 0.9400 | C34—H34B | 0.9800 |
C6—C7 | 1.411 (9) | C31A—C32A | 1.461 (9) |
C6—H6A | 0.9400 | C31A—H31C | 0.9800 |
C7—C8 | 1.390 (8) | C31A—H31D | 0.9800 |
C7—H7A | 0.9400 | C32A—C33A | 1.486 (9) |
C8—H8A | 0.9400 | C32A—H32C | 0.9800 |
C9—C14 | 1.403 (6) | C32A—H32D | 0.9800 |
C9—C10 | 1.426 (5) | C33A—C34A | 1.482 (9) |
C10—C11 | 1.398 (6) | C33A—H33C | 0.9800 |
C10—C15 | 1.488 (6) | C33A—H33D | 0.9800 |
C11—C12 | 1.377 (7) | C34A—H34C | 0.9800 |
C11—H11A | 0.9400 | C34A—H34D | 0.9800 |
C12—C13 | 1.375 (7) | C35—C36 | 1.481 (10) |
C12—H12A | 0.9400 | C35—H35A | 0.9800 |
C13—C14 | 1.400 (6) | C35—H35B | 0.9800 |
C13—H13A | 0.9400 | C36—C37 | 1.470 (10) |
C14—C21 | 1.498 (6) | C36—H36A | 0.9800 |
C15—C20 | 1.388 (6) | C36—H36B | 0.9800 |
C15—C16 | 1.403 (6) | C37—C38 | 1.470 (10) |
C16—C17 | 1.378 (7) | C37—H37A | 0.9800 |
C16—H16A | 0.9400 | C37—H37B | 0.9800 |
C17—C18 | 1.358 (8) | C38—H38A | 0.9800 |
C17—H17A | 0.9400 | C38—H38B | 0.9800 |
C18—C19 | 1.385 (7) | C35A—C36A | 1.502 (8) |
C18—H18A | 0.9400 | C35A—H35C | 0.9800 |
C19—C20 | 1.373 (6) | C35A—H35D | 0.9800 |
C19—H19A | 0.9400 | C36A—C37A | 1.469 (8) |
C20—H20A | 0.9400 | C36A—H36C | 0.9800 |
C21—C22 | 1.382 (6) | C36A—H36D | 0.9800 |
C21—C26 | 1.384 (6) | C37A—C38A | 1.475 (8) |
C22—C23 | 1.379 (6) | C37A—H37C | 0.9800 |
C22—H22A | 0.9400 | C37A—H37D | 0.9800 |
C23—C24 | 1.378 (8) | C38A—H38C | 0.9800 |
C23—H23A | 0.9400 | C38A—H38D | 0.9800 |
C24—C25 | 1.362 (8) | ||
C9—Lu1—C7 | 107.34 (19) | C19—C20—H20A | 119.1 |
C9—Lu1—C2 | 103.75 (17) | C15—C20—H20A | 119.1 |
C7—Lu1—C2 | 85.0 (2) | C22—C21—C26 | 117.1 (5) |
C9—Lu1—C3 | 130.0 (2) | C22—C21—C14 | 119.7 (4) |
C7—Lu1—C3 | 93.40 (17) | C26—C21—C14 | 123.1 (4) |
C2—Lu1—C3 | 32.14 (19) | C23—C22—C21 | 121.8 (5) |
C9—Lu1—C6 | 135.5 (2) | C23—C22—H22A | 119.1 |
C7—Lu1—C6 | 32.9 (2) | C21—C22—H22A | 119.1 |
C2—Lu1—C6 | 93.20 (16) | C24—C23—C22 | 120.3 (5) |
C3—Lu1—C6 | 83.6 (2) | C24—C23—H23A | 119.9 |
C9—Lu1—C8 | 89.93 (16) | C22—C23—H23A | 119.9 |
C7—Lu1—C8 | 32.3 (2) | C25—C24—C23 | 119.1 (5) |
C2—Lu1—C8 | 62.2 (2) | C25—C24—H24A | 120.5 |
C3—Lu1—C8 | 84.2 (2) | C23—C24—H24A | 120.5 |
C6—Lu1—C8 | 62.1 (2) | C24—C25—C26 | 120.6 (5) |
C9—Lu1—C1 | 88.98 (16) | C24—C25—H25A | 119.7 |
C7—Lu1—C1 | 62.1 (2) | C26—C25—H25A | 119.7 |
C2—Lu1—C1 | 32.0 (2) | C21—C26—C25 | 121.1 (5) |
C3—Lu1—C1 | 61.1 (2) | C21—C26—H26A | 119.5 |
C6—Lu1—C1 | 84.2 (2) | C25—C26—H26A | 119.5 |
C8—Lu1—C1 | 32.6 (2) | O1—C27—C28 | 100.8 (7) |
C9—Lu1—C4 | 161.5 (2) | O1—C27—H27A | 111.6 |
C7—Lu1—C4 | 83.0 (2) | C28—C27—H27A | 111.6 |
C2—Lu1—C4 | 61.1 (2) | O1—C27—H27B | 111.6 |
C3—Lu1—C4 | 32.1 (2) | C28—C27—H27B | 111.6 |
C6—Lu1—C4 | 60.0 (2) | H27A—C27—H27B | 109.4 |
C8—Lu1—C4 | 91.48 (18) | C29—C28—C27 | 90.7 (8) |
C1—Lu1—C4 | 82.37 (19) | C29—C28—H28A | 113.5 |
C9—Lu1—C5 | 166.5 (2) | C27—C28—H28A | 113.5 |
C7—Lu1—C5 | 61.1 (2) | C29—C28—H28B | 113.5 |
C2—Lu1—C5 | 83.0 (2) | C27—C28—H28B | 113.5 |
C3—Lu1—C5 | 60.8 (2) | H28A—C28—H28B | 110.8 |
C6—Lu1—C5 | 31.2 (2) | C30—C29—C28 | 107.6 (9) |
C8—Lu1—C5 | 82.8 (2) | C30—C29—H29A | 110.2 |
C1—Lu1—C5 | 91.00 (17) | C28—C29—H29A | 110.2 |
C4—Lu1—C5 | 31.05 (19) | C30—C29—H29B | 110.2 |
C9—Lu1—Cl1 | 97.77 (9) | C28—C29—H29B | 110.2 |
C7—Lu1—Cl1 | 126.11 (19) | H29A—C29—H29B | 108.5 |
C2—Lu1—Cl1 | 134.19 (18) | O1—C30—C29 | 102.9 (8) |
C3—Lu1—Cl1 | 105.73 (16) | O1—C30—H30A | 111.2 |
C6—Lu1—Cl1 | 99.03 (17) | C29—C30—H30A | 111.2 |
C8—Lu1—Cl1 | 158.1 (2) | O1—C30—H30B | 111.2 |
C1—Lu1—Cl1 | 166.2 (2) | C29—C30—H30B | 111.2 |
C4—Lu1—Cl1 | 87.64 (13) | H30A—C30—H30B | 109.1 |
C5—Lu1—Cl1 | 85.23 (13) | O1—C27A—C28A | 105.2 (15) |
Li1—Cl1—Lu1 | 138.4 (2) | O1—C27A—H27C | 110.7 |
O1—Li1—O3 | 111.3 (4) | C28A—C27A—H27C | 110.7 |
O1—Li1—O2 | 104.6 (4) | O1—C27A—H27D | 110.7 |
O3—Li1—O2 | 106.8 (4) | C28A—C27A—H27D | 110.7 |
O1—Li1—Cl1 | 116.1 (4) | H27C—C27A—H27D | 108.8 |
O3—Li1—Cl1 | 106.5 (4) | C29A—C28A—C27A | 93.1 (12) |
O2—Li1—Cl1 | 111.1 (3) | C29A—C28A—H28C | 113.1 |
C27A—O1—C30 | 109.9 (7) | C27A—C28A—H28C | 113.1 |
C27A—O1—C27 | 32.9 (7) | C29A—C28A—H28D | 113.1 |
C30—O1—C27 | 104.3 (6) | C27A—C28A—H28D | 113.1 |
C27A—O1—C30A | 93.7 (9) | H28C—C28A—H28D | 110.5 |
C30—O1—C30A | 35.3 (7) | C30A—C29A—C28A | 106.4 (12) |
C27—O1—C30A | 108.0 (6) | C30A—C29A—H29C | 110.4 |
C27A—O1—Li1 | 128.2 (6) | C28A—C29A—H29C | 110.4 |
C30—O1—Li1 | 121.8 (5) | C30A—C29A—H29D | 110.4 |
C27—O1—Li1 | 125.4 (4) | C28A—C29A—H29D | 110.4 |
C30A—O1—Li1 | 126.5 (5) | H29C—C29A—H29D | 108.6 |
C34—O2—C31A | 94.7 (9) | C29A—C30A—O1 | 107.3 (10) |
C34—O2—C31 | 111.5 (7) | C29A—C30A—H30C | 110.3 |
C31A—O2—C31 | 37.7 (7) | O1—C30A—H30C | 110.3 |
C34—O2—C34A | 40.4 (7) | C29A—C30A—H30D | 110.3 |
C31A—O2—C34A | 106.9 (8) | O1—C30A—H30D | 110.3 |
C31—O2—C34A | 97.5 (7) | H30C—C30A—H30D | 108.5 |
C34—O2—Li1 | 125.5 (6) | C32—C31—O2 | 98.7 (11) |
C31A—O2—Li1 | 127.6 (7) | C32—C31—H31A | 112.0 |
C31—O2—Li1 | 123.1 (5) | O2—C31—H31A | 112.0 |
C34A—O2—Li1 | 125.5 (6) | C32—C31—H31B | 112.0 |
C35—O3—C35A | 38.9 (15) | O2—C31—H31B | 112.0 |
C35—O3—C38A | 102.8 (17) | H31A—C31—H31B | 109.7 |
C35A—O3—C38A | 110.4 (6) | C33—C32—C31 | 113.4 (13) |
C35—O3—C38 | 111.0 (14) | C33—C32—H32A | 108.9 |
C35A—O3—C38 | 89.1 (8) | C31—C32—H32A | 108.9 |
C38A—O3—C38 | 45.6 (8) | C33—C32—H32B | 108.9 |
C35—O3—Li1 | 130.4 (15) | C31—C32—H32B | 108.9 |
C35A—O3—Li1 | 126.3 (5) | H32A—C32—H32B | 107.7 |
C38A—O3—Li1 | 121.1 (5) | C32—C33—C34 | 101.8 (12) |
C38—O3—Li1 | 115.9 (7) | C32—C33—H33A | 111.4 |
C2—C1—C8 | 135.1 (5) | C34—C33—H33A | 111.4 |
C2—C1—Lu1 | 72.6 (3) | C32—C33—H33B | 111.4 |
C8—C1—Lu1 | 73.5 (3) | C34—C33—H33B | 111.4 |
C2—C1—H1A | 112.4 | H33A—C33—H33B | 109.3 |
C8—C1—H1A | 112.4 | O2—C34—C33 | 109.3 (10) |
Lu1—C1—H1A | 139.7 | O2—C34—H34A | 109.8 |
C3—C2—C1 | 134.9 (6) | C33—C34—H34A | 109.8 |
C3—C2—Lu1 | 74.1 (3) | O2—C34—H34B | 109.8 |
C1—C2—Lu1 | 75.3 (3) | C33—C34—H34B | 109.8 |
C3—C2—H2A | 112.6 | H34A—C34—H34B | 108.3 |
C1—C2—H2A | 112.6 | O2—C31A—C32A | 110.4 (12) |
Lu1—C2—H2A | 133.4 | O2—C31A—H31C | 109.6 |
C2—C3—C4 | 135.4 (6) | C32A—C31A—H31C | 109.6 |
C2—C3—Lu1 | 73.8 (3) | O2—C31A—H31D | 109.6 |
C4—C3—Lu1 | 76.9 (3) | C32A—C31A—H31D | 109.6 |
C2—C3—H3A | 112.3 | H31C—C31A—H31D | 108.1 |
C4—C3—H3A | 112.3 | C31A—C32A—C33A | 104.2 (10) |
Lu1—C3—H3A | 131.9 | C31A—C32A—H32C | 110.9 |
C5—C4—C3 | 134.7 (5) | C33A—C32A—H32C | 110.9 |
C5—C4—Lu1 | 74.6 (3) | C31A—C32A—H32D | 110.9 |
C3—C4—Lu1 | 71.0 (3) | C33A—C32A—H32D | 110.9 |
C5—C4—H4A | 112.6 | H32C—C32A—H32D | 108.9 |
C3—C4—H4A | 112.6 | C34A—C33A—C32A | 108.8 (10) |
Lu1—C4—H4A | 140.2 | C34A—C33A—H33C | 109.9 |
C6—C5—C4 | 135.6 (6) | C32A—C33A—H33C | 109.9 |
C6—C5—Lu1 | 72.1 (3) | C34A—C33A—H33D | 109.9 |
C4—C5—Lu1 | 74.4 (3) | C32A—C33A—H33D | 109.9 |
C6—C5—H5A | 112.2 | H33C—C33A—H33D | 108.3 |
C4—C5—H5A | 112.2 | C33A—C34A—O2 | 104.3 (10) |
Lu1—C5—H5A | 139.7 | C33A—C34A—H34C | 110.9 |
C5—C6—C7 | 135.0 (6) | O2—C34A—H34C | 110.9 |
C5—C6—Lu1 | 76.7 (3) | C33A—C34A—H34D | 110.9 |
C7—C6—Lu1 | 72.7 (3) | O2—C34A—H34D | 110.9 |
C5—C6—H6A | 112.5 | H34C—C34A—H34D | 108.9 |
C7—C6—H6A | 112.5 | O3—C35—C36 | 105 (2) |
Lu1—C6—H6A | 133.5 | O3—C35—H35A | 110.7 |
C8—C7—C6 | 134.9 (6) | C36—C35—H35A | 110.7 |
C8—C7—Lu1 | 75.0 (3) | O3—C35—H35B | 110.7 |
C6—C7—Lu1 | 74.5 (3) | C36—C35—H35B | 110.7 |
C8—C7—H7A | 112.6 | H35A—C35—H35B | 108.8 |
C6—C7—H7A | 112.6 | C37—C36—C35 | 103 (2) |
Lu1—C7—H7A | 133.4 | C37—C36—H36A | 111.1 |
C7—C8—C1 | 133.9 (6) | C35—C36—H36A | 111.1 |
C7—C8—Lu1 | 72.7 (3) | C37—C36—H36B | 111.1 |
C1—C8—Lu1 | 73.9 (3) | C35—C36—H36B | 111.1 |
C7—C8—H8A | 113.1 | H36A—C36—H36B | 109.1 |
C1—C8—H8A | 113.1 | C38—C37—C36 | 103.9 (18) |
Lu1—C8—H8A | 137.3 | C38—C37—H37A | 111.0 |
C14—C9—C10 | 115.1 (4) | C36—C37—H37A | 111.0 |
C14—C9—Lu1 | 120.0 (3) | C38—C37—H37B | 111.0 |
C10—C9—Lu1 | 122.5 (3) | C36—C37—H37B | 111.0 |
C11—C10—C9 | 122.1 (4) | H37A—C37—H37B | 109.0 |
C11—C10—C15 | 119.7 (4) | C37—C38—O3 | 104.1 (13) |
C9—C10—C15 | 118.2 (4) | C37—C38—H38A | 110.9 |
C12—C11—C10 | 119.9 (5) | O3—C38—H38A | 110.9 |
C12—C11—H11A | 120.1 | C37—C38—H38B | 110.9 |
C10—C11—H11A | 120.1 | O3—C38—H38B | 110.9 |
C13—C12—C11 | 120.4 (4) | H38A—C38—H38B | 109.0 |
C13—C12—H12A | 119.8 | O3—C35A—C36A | 104.4 (7) |
C11—C12—H12A | 119.8 | O3—C35A—H35C | 110.9 |
C12—C13—C14 | 119.6 (4) | C36A—C35A—H35C | 110.9 |
C12—C13—H13A | 120.2 | O3—C35A—H35D | 110.9 |
C14—C13—H13A | 120.2 | C36A—C35A—H35D | 110.9 |
C13—C14—C9 | 122.9 (4) | H35C—C35A—H35D | 108.9 |
C13—C14—C21 | 118.7 (4) | C37A—C36A—C35A | 106.6 (8) |
C9—C14—C21 | 118.4 (4) | C37A—C36A—H36C | 110.4 |
C20—C15—C16 | 116.8 (4) | C35A—C36A—H36C | 110.4 |
C20—C15—C10 | 120.9 (4) | C37A—C36A—H36D | 110.4 |
C16—C15—C10 | 122.3 (4) | C35A—C36A—H36D | 110.4 |
C17—C16—C15 | 120.8 (5) | H36C—C36A—H36D | 108.6 |
C17—C16—H16A | 119.6 | C36A—C37A—C38A | 104.2 (8) |
C15—C16—H16A | 119.6 | C36A—C37A—H37C | 110.9 |
C18—C17—C16 | 121.3 (5) | C38A—C37A—H37C | 110.9 |
C18—C17—H17A | 119.4 | C36A—C37A—H37D | 110.9 |
C16—C17—H17A | 119.4 | C38A—C37A—H37D | 110.9 |
C17—C18—C19 | 119.1 (5) | H37C—C37A—H37D | 108.9 |
C17—C18—H18A | 120.5 | O3—C38A—C37A | 107.4 (7) |
C19—C18—H18A | 120.5 | O3—C38A—H38C | 110.2 |
C20—C19—C18 | 120.2 (5) | C37A—C38A—H38C | 110.2 |
C20—C19—H19A | 119.9 | O3—C38A—H38D | 110.2 |
C18—C19—H19A | 119.9 | C37A—C38A—H38D | 110.2 |
C19—C20—C15 | 121.9 (4) | H38C—C38A—H38D | 108.5 |