(η⁸-Cyclooctatetraenyl)(m-ter­phenyl)­lutetium-μ-chloro-[tris­(tetrahydro­furan)­lithium(I)]

The molecular structure of a mixed ter­phenyl COT compound (COT is cyclo­octatetraene) of the element lutetium, of composition DppLuCOT(μ-Cl)Li(THF)₃ (Dpp is 2,6-di­phenyl­phenyl, or m-terphenyl, and THF is tetra­hydro­furan) or [LuLi(C₈H₈)(C₁₈H₁₃)Cl(C₄H₈O)₃], is reported. The monomeric complex contains one η⁸-bonded COT and one σ-bonded ter­phenyl ligand, as well as a lithium chloride moiety, with the alkali metal atom solvated by three tetra­hydro­furan mol­ecules.

Key indicators

• Single-crystal X-ray study
• T = 220 K
• Mean [sigma](C-C) = 0.008 Å
• R factor = 0.030
• wR factor = 0.077
• Data-to-parameter ratio = 16.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT241_ALERT_2_A Check High   U(eq) as Compared to Neighbors  for        C32
PLAT241_ALERT_2_A Check High   U(eq) as Compared to Neighbors  for       C28A
PLAT241_ALERT_2_A Check High   U(eq) as Compared to Neighbors  for        C35

Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          8
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       C36A
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors  for       C32A
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors  for       C33A
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors  for       C29A
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors  for        Lu1

Alert level C
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        C29
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       C38A
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for         C6
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for         C8
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       C35A
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for       C37A
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        Li1
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C38
PLAT301_ALERT_3_C Main Residue  Disorder .........................      21.00 Perc.
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........         O2
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      32.90 Deg.
              C27A -O1   -C27     1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      35.30 Deg.
              C30  -O1   -C30A    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      37.70 Deg.
              C31A -O2   -C31     1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      40.40 Deg.
              C34  -O2   -C34A    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      38.90 Deg.
              C35  -O3   -C35A    1.555   1.555   1.555

   3 ALERT level A = In general: serious problem
   7 ALERT level B = Potentially serious problem
  17 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  26 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

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.

(η⁸-Cyclooctenyl)(m-terphenyl)lutetium-µ-chloro-[tris(tetra- hydrofuran)lithium(I)]

Crystal data

[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) Å^3	0.25 × 0.20 × 0.20 mm
Z = 4

Data collection

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

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.030	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.077	H-atom parameters constrained
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0252P)^2 + 3.3351P] where P = (Fo^2 + 2Fc^2)/3
6220 reflections	(Δ/σ)max = 0.001
388 parameters	Δρmax = 0.48 e Å^−3
23 restraints	Δρmin = −0.53 e Å^−3

Special details

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	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)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Geometric parameters (Å, º)

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