Scandium complexes with the tetra­phenyl­ethyl­ene and anthracene dianions

Ellis, J.E.; Minyaev, M.E.; Nifant'ev, I.E.; Churakov, A.V.

doi:10.1107/S2053229618007295

Scandium complexes with the tetraphenylethylene and anthracene dianions

J. E. Ellis, M. E. Minyaev, I. E. Nifant'ev and A. V. Churakov

The structural study of Sc complexes containing dianions of anthracene and tetraphenylethylene should shed some light on the nature of rare-earth metal–carbon bonding. The crystal structures of (18-crown-6)bis(tetrahydrofuran-κO)sodium bis(η⁶-1,1,2,2-tetraphenylethenediyl)scandium(III) tetrahydrofuran disolvate, [Na(C₄H₈O)₂(C₁₂H₂₄O₆)][Sc(C₂₆H₂₀)₂]·2C₄H₈O or [Na(18-crown-6)(THF)₂][Sc(η⁶-C₂Ph₄)₂]·2(THF), (1b), (η⁵-1,3-diphenylcyclopentadienyl)(tetrahydrofuran-κO)(η⁶-1,1,2,2-tetraphenylethenediyl)scandium(III) toluene hemisolvate, [Sc(C₁₇H₁₃)(C₂₆H₂₀)(C₄H₈O)]·0.5C₇H₈ or [(η⁵-1,3-Ph₂C₅H₃)Sc(η⁶-C₂Ph₄)(THF)]·0.5(toluene), (5b), poly[[(μ₂-η³:η³-anthracenediyl)bis(η⁶-anthracenediyl)bis(η⁵-1,3-diphenylcyclopentadienyl)tetrakis(tetrahydrofuran)dipotassiumdiscandium(III)] tetrahydrofuran monosolvate], {[K₂Sc₂(C₁₄H₁₀)₃(C₁₇H₁₃)₂(C₄H₈O)₄]·C₄H₈O}_n or [K(THF)₂]₂[(1,3-Ph₂C₅H₃)₂Sc₂(C₁₄H₁₀)₃]·THF, (6), and 1,4-diphenylcyclopenta-1,3-diene, C₁₇H₁₄, (3a), have been established. The [Sc(η⁶-C₂Ph₄)₂]⁻ complex anion in (1b) contains the tetraphenylethylene dianion in a symmetrical bis-η³-allyl coordination mode. The complex homoleptic [Sc(η⁶-C₂Ph₄)₂]⁻ anion retains its structure in THF solution, displaying hindered rotation of the coordinated phenyl rings. The 1D ¹H and ¹³C{¹H}, and 2D COSY ¹H–¹H and ¹³C–¹H NMR data are presented for M[Sc(Ph₄C₂)₂]·xTHF [M = Na and x = 4 for (1a); M = K and x = 3.5 for (2a)] in THF-d₈ media. Complex (5b) exhibits an unsymmetrical bis-η³-allyl coordination mode of the dianion, but this changes to a η⁴ coordination mode for (1,3-Ph₂C₅H₃)Sc(Ph₄C₂)(THF)₂, (5a), in THF-d₈ solution. A ⁴⁵Sc NMR study of (2a) and UV–Vis studies of (1a), (2a) and (5a) indicate a significant covalent contribution to the Sc—Ph₄C₂ bond character. The unique Sc ate complex, (6), contains three anthracenide dianions demonstrating both a η⁶-coordination mode for two bent ligands and a μ₂-η³:η³-bridging mode of a flat ligand. Each [(1,3-Ph₂C₅H₃)₂Sc₂(C₁₄H₁₀)₃]²⁻ dianionic unit is connected to four neighbouring units via short contacts with [K(THF)₂]⁺ cations, forming a two-dimensional coordination polymer framework parallel to (001).

Keywords: scandium; rare-earth complex; dianion; tetraphenylethylene; anthracene; diphenylcyclopentadiene; NMR; crystal structure.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618007295/qf3011sup1.cif Contains datablocks 1b, 3a, 5b, 6, global
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229618007295/qf30111bsup2.hkl Contains datablock 1b
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229618007295/qf30113asup3.hkl Contains datablock 3a
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229618007295/qf30115bsup4.hkl Contains datablock 5b
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229618007295/qf30116sup5.hkl Contains datablock 6
	Portable Document Format (PDF) file https://doi.org/10.1107/S2053229618007295/qf3011sup6.pdf Additional figures and NMR spectra

CCDC references: 1843318; 1843317; 1843316; 1843315

Computing details top

Data collection: SMART (Bruker, 2003) for (1b), (3a), (5b); APEX2 (Bruker, 2008) for (6). Cell refinement: SAINT (Bruker, 2003) for (1b), (3a), (5b); SAINT (Bruker, 2008) for (6). Data reduction: SAINT (Bruker, 2003) for (1b), (3a), (5b); SAINT (Bruker, 2008) for (6). Program(s) used to solve structure: SHELXS (Sheldrick, 2008) for (1b), (5b), (6); SIR2002 (Burla et al., 2003) for (3a). For all structures, program(s) used to refine structure: SHELXL2017 (Sheldrick, 2015); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

(18-Crown-6)bis(tetrahydrofuran-κO)sodium bis(η⁶-1,1,2,2-tetraphenylethenediyl)scandium(III) tetrahydrofuran disolvate (1b) top

Crystal data top

[Na(C₄H₈O)₂(C₁₂H₂₄O₆)][Sc(C₂₆H₂₀)₂]·2C₄H₈O	Z = 2
M_r = 1285.51	F(000) = 1376
Triclinic, P1	D_x = 1.247 Mg m⁻³
a = 12.6071 (18) Å	Mo Kα radiation, λ = 0.71073 Å
b = 14.764 (2) Å	Cell parameters from 4092 reflections
c = 18.585 (3) Å	θ = 2.2–27.8°
α = 84.507 (2)°	µ = 0.17 mm⁻¹
β = 88.508 (2)°	T = 173 K
γ = 84.033 (2)°	Needle, red
V = 3424.2 (9) Å³	0.40 × 0.25 × 0.25 mm

Data collection top

SMART Platform CCD area detector diffractometer	11986 independent reflections
Radiation source: normal-focus sealed tube	6407 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.073
φ and ω scans	θ_max = 25.0°, θ_min = 1.1°
Absorption correction: multi-scan (SADABS; Bruker, 2003)	h = −14→14
T_min = 0.869, T_max = 0.967	k = −17→17
32161 measured reflections	l = −22→22

Refinement top

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)] = 0.074	Hydrogen site location: mixed
wR(F²) = 0.183	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ²(F_o²) + (0.0778P)² + 1.9339P] where P = (F_o² + 2F_c²)/3
11986 reflections	(Δ/σ)_max < 0.001
860 parameters	Δρ_max = 0.40 e Å⁻³
46 restraints	Δρ_min = −0.48 e Å⁻³

Special details top

Experimental. moisture and air sensitive

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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 (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Sc1	0.79311 (6)	0.73855 (5)	0.22090 (4)	0.0275 (2)
C1	0.8864 (3)	0.8495 (3)	0.1545 (2)	0.0311 (10)
C2	0.9393 (3)	0.7566 (3)	0.1411 (2)	0.0324 (10)
C3	0.7843 (3)	0.8736 (3)	0.1218 (2)	0.0309 (10)
C4	0.7245 (3)	0.8055 (3)	0.0991 (2)	0.0306 (10)
H4	0.755 (3)	0.746 (3)	0.096 (2)	0.037*
C5	0.6214 (3)	0.8255 (3)	0.0729 (2)	0.0363 (10)
H5	0.583860	0.777447	0.059214	0.044*
C6	0.5732 (3)	0.9133 (3)	0.0666 (2)	0.0409 (11)
H6	0.502078	0.926623	0.050116	0.049*
C7	0.6312 (3)	0.9824 (3)	0.0849 (2)	0.0407 (11)
H7	0.599837	1.043934	0.078738	0.049*
C8	0.7321 (3)	0.9647 (3)	0.1117 (2)	0.0373 (10)
H8	0.768566	1.014204	0.123904	0.045*
C9	0.9536 (3)	0.9178 (3)	0.1775 (2)	0.0346 (10)
C10	0.9163 (4)	0.9895 (3)	0.2191 (2)	0.0432 (11)
H10	0.843051	0.996628	0.232911	0.052*
C11	0.9838 (4)	1.0503 (3)	0.2408 (3)	0.0519 (13)
H11	0.956080	1.098111	0.268884	0.062*
C12	1.0901 (4)	1.0419 (3)	0.2219 (3)	0.0574 (14)
H12	1.136157	1.083214	0.237006	0.069*
C13	1.1289 (4)	0.9731 (3)	0.1809 (3)	0.0557 (14)
H13	1.201940	0.967962	0.166478	0.067*
C14	1.0635 (3)	0.9110 (3)	0.1603 (2)	0.0470 (12)
H14	1.093372	0.862346	0.133722	0.056*
C15	0.9946 (3)	0.7058 (3)	0.2015 (2)	0.0304 (10)
C16	0.9779 (3)	0.7327 (3)	0.2729 (2)	0.0324 (10)
H16	0.949 (3)	0.789 (3)	0.280 (2)	0.039*
C17	1.0235 (3)	0.6815 (3)	0.3327 (2)	0.0396 (11)
H17	1.010442	0.702341	0.379273	0.048*
C18	1.0863 (3)	0.6022 (3)	0.3262 (2)	0.0452 (12)
H18	1.114697	0.566147	0.367734	0.054*
C19	1.1082 (3)	0.5749 (3)	0.2570 (2)	0.0439 (12)
H19	1.154394	0.520864	0.251457	0.053*
C20	1.0649 (3)	0.6238 (3)	0.1977 (2)	0.0384 (11)
H20	1.081931	0.602763	0.151591	0.046*
C21	0.9624 (3)	0.7374 (3)	0.0649 (2)	0.0338 (10)
C22	0.9685 (3)	0.6504 (3)	0.0400 (2)	0.0425 (11)
H22	0.955456	0.599280	0.072888	0.051*
C23	0.9933 (3)	0.6370 (4)	−0.0318 (2)	0.0520 (13)
H23	0.997370	0.577090	−0.046942	0.062*
C24	1.0121 (3)	0.7096 (4)	−0.0814 (2)	0.0549 (14)
H24	1.032169	0.699634	−0.129902	0.066*
C25	1.0014 (3)	0.7964 (4)	−0.0597 (2)	0.0524 (13)
H25	1.011378	0.847185	−0.093714	0.063*
C26	0.9761 (3)	0.8103 (3)	0.0120 (2)	0.0452 (12)
H26	0.967787	0.870994	0.025730	0.054*
C27	0.7084 (3)	0.6782 (3)	0.3265 (2)	0.0286 (9)
C28	0.6372 (3)	0.6713 (3)	0.26412 (19)	0.0265 (9)
C29	0.7125 (3)	0.7703 (3)	0.3467 (2)	0.0285 (9)
C30	0.6767 (3)	0.8468 (3)	0.2975 (2)	0.0315 (10)
H30	0.637 (3)	0.838 (3)	0.255 (2)	0.038*
C31	0.6847 (3)	0.9363 (3)	0.3123 (2)	0.0369 (10)
H31	0.659789	0.985192	0.277957	0.044*
C32	0.7273 (4)	0.9557 (3)	0.3750 (2)	0.0444 (12)
H32	0.733697	1.017022	0.384267	0.053*
C33	0.7612 (3)	0.8829 (3)	0.4252 (2)	0.0423 (11)
H33	0.789503	0.895256	0.469715	0.051*
C34	0.7546 (3)	0.7940 (3)	0.4120 (2)	0.0350 (10)
H34	0.779037	0.746424	0.447578	0.042*
C35	0.7355 (3)	0.5949 (3)	0.37686 (19)	0.0282 (9)
C36	0.8236 (3)	0.5817 (3)	0.4230 (2)	0.0366 (10)
H36	0.870475	0.628204	0.422239	0.044*
C37	0.8440 (3)	0.5036 (3)	0.4694 (2)	0.0414 (11)
H37	0.903875	0.497824	0.500098	0.050*
C38	0.7794 (4)	0.4336 (3)	0.4722 (2)	0.0486 (12)
H38	0.793232	0.380137	0.504559	0.058*
C39	0.6931 (4)	0.4439 (3)	0.4259 (2)	0.0427 (11)
H39	0.647778	0.396303	0.426318	0.051*
C40	0.6724 (3)	0.5220 (3)	0.3794 (2)	0.0337 (10)
H40	0.613326	0.526418	0.348145	0.040*
C41	0.6759 (3)	0.6084 (3)	0.2121 (2)	0.0287 (9)
C42	0.7841 (3)	0.5674 (3)	0.2129 (2)	0.0328 (10)
H42	0.829 (3)	0.574 (3)	0.252 (2)	0.039*
C43	0.8241 (3)	0.5133 (3)	0.1593 (2)	0.0385 (11)
H43	0.896566	0.488126	0.161064	0.046*
C44	0.7625 (3)	0.4951 (3)	0.1041 (2)	0.0457 (12)
H44	0.791310	0.458439	0.067595	0.055*
C45	0.6557 (3)	0.5322 (3)	0.1029 (2)	0.0410 (11)
H45	0.611433	0.519908	0.065066	0.049*
C46	0.6138 (3)	0.5853 (3)	0.1546 (2)	0.0331 (10)
H46	0.540514	0.607965	0.152372	0.040*
C47	0.5225 (3)	0.7051 (3)	0.2713 (2)	0.0288 (9)
C48	0.4585 (3)	0.7437 (3)	0.2139 (2)	0.0359 (10)
H48A	0.489123	0.750997	0.166683	0.043*
C49	0.3511 (3)	0.7718 (3)	0.2242 (3)	0.0435 (11)
H49A	0.309601	0.796881	0.183765	0.052*
C50	0.3036 (3)	0.7641 (3)	0.2913 (3)	0.0442 (12)
H50A	0.229768	0.782410	0.297646	0.053*
C51	0.3661 (3)	0.7290 (3)	0.3496 (2)	0.0435 (12)
H51A	0.335092	0.723847	0.396775	0.052*
C52	0.4744 (3)	0.7011 (3)	0.3398 (2)	0.0354 (10)
H52A	0.516297	0.678926	0.380728	0.043*
Na1	0.37921 (13)	0.25410 (12)	0.27731 (9)	0.0483 (5)
O1	0.4239 (2)	0.19929 (19)	0.42279 (14)	0.0400 (7)
O2	0.4224 (2)	0.38248 (19)	0.37589 (14)	0.0388 (7)
O3	0.3400 (2)	0.43418 (19)	0.23880 (14)	0.0394 (7)
O4	0.3337 (2)	0.3067 (2)	0.13954 (15)	0.0453 (8)
O5	0.3433 (2)	0.1224 (2)	0.18819 (15)	0.0433 (8)
O6	0.4299 (2)	0.07066 (19)	0.32220 (15)	0.0417 (7)
O7	0.1962 (2)	0.2560 (2)	0.31551 (17)	0.0585 (9)
O8	0.5614 (2)	0.2612 (2)	0.24862 (18)	0.0551 (9)
C53	0.4701 (4)	0.2602 (3)	0.4642 (2)	0.0448 (12)
H53A	0.546282	0.262147	0.450593	0.054*
H53B	0.465302	0.238997	0.516266	0.054*
C54	0.4114 (4)	0.3534 (3)	0.4502 (2)	0.0460 (12)
H54A	0.335076	0.351478	0.463488	0.055*
H54B	0.441328	0.396738	0.479770	0.055*
C55	0.3665 (4)	0.4693 (3)	0.3583 (2)	0.0445 (12)
H55A	0.392516	0.514507	0.387960	0.053*
H55B	0.289479	0.466699	0.368842	0.053*
C56	0.3835 (4)	0.4977 (3)	0.2804 (2)	0.0435 (11)
H56A	0.347860	0.560033	0.268092	0.052*
H56B	0.460668	0.498522	0.269519	0.052*
C57	0.3510 (4)	0.4584 (3)	0.1635 (2)	0.0502 (12)
H57A	0.427261	0.451027	0.148971	0.060*
H57B	0.323228	0.523179	0.151741	0.060*
C58	0.2906 (4)	0.3985 (3)	0.1234 (2)	0.0523 (13)
H58A	0.214250	0.405629	0.137938	0.063*
H58B	0.296182	0.415984	0.070785	0.063*
C59	0.2810 (4)	0.2441 (3)	0.1034 (2)	0.0505 (13)
H59A	0.275575	0.264961	0.051319	0.061*
H59B	0.207994	0.240489	0.123694	0.061*
C60	0.3429 (4)	0.1532 (3)	0.1133 (2)	0.0513 (13)
H60A	0.310103	0.109376	0.085728	0.062*
H60B	0.416864	0.157339	0.095091	0.062*
C61	0.4060 (4)	0.0373 (3)	0.2027 (2)	0.0469 (12)
H61A	0.482110	0.044654	0.191774	0.056*
H61B	0.383213	−0.008139	0.171990	0.056*
C62	0.3919 (4)	0.0054 (3)	0.2802 (2)	0.0464 (12)
H62A	0.315570	−0.000438	0.291462	0.056*
H62B	0.432491	−0.055234	0.291280	0.056*
C63	0.4157 (5)	0.0465 (3)	0.3969 (3)	0.0643 (15)
H63A	0.445926	−0.017498	0.409471	0.077*
H63B	0.338745	0.051406	0.409644	0.077*
C64	0.4707 (4)	0.1093 (3)	0.4382 (3)	0.0602 (15)
H64A	0.464550	0.090930	0.490670	0.072*
H64B	0.547343	0.105395	0.424568	0.072*
C65	0.1082 (4)	0.3010 (4)	0.2762 (3)	0.0731 (16)
H65A	0.080143	0.258884	0.244704	0.088*
H65B	0.130110	0.354570	0.245442	0.088*
C66	0.0240 (4)	0.3312 (5)	0.3301 (4)	0.094 (2)
H66A	−0.001074	0.396778	0.319629	0.113*
H66B	−0.037779	0.294934	0.329708	0.113*
C67	0.0776 (5)	0.3146 (5)	0.3997 (3)	0.088 (2)
H67A	0.027559	0.297417	0.439355	0.105*
H67B	0.111697	0.368811	0.411203	0.105*
C68	0.1589 (4)	0.2366 (4)	0.3863 (3)	0.0783 (18)
H68A	0.217873	0.232294	0.420961	0.094*
H68B	0.126180	0.178156	0.391196	0.094*
C69	0.6222 (4)	0.3359 (4)	0.2549 (4)	0.0805 (18)
H69A	0.599596	0.366787	0.298594	0.097*
H69B	0.612072	0.381018	0.212065	0.097*
C70	0.7360 (4)	0.2977 (5)	0.2602 (4)	0.090 (2)
H70A	0.784719	0.343289	0.241559	0.108*	0.639 (12)
H70B	0.755033	0.274563	0.310458	0.108*	0.639 (12)
H70C	0.769194	0.293284	0.211644	0.108*	0.361 (12)
H70D	0.777192	0.335904	0.287787	0.108*	0.361 (12)
C71A	0.7365 (7)	0.2231 (7)	0.2133 (8)	0.109 (5)	0.639 (12)
H71A	0.789115	0.171475	0.230310	0.131*	0.639 (12)
H71B	0.755502	0.244575	0.162961	0.131*	0.639 (12)
C72A	0.6272 (8)	0.1936 (7)	0.2168 (8)	0.076 (4)	0.639 (12)
H72A	0.602463	0.186939	0.167664	0.091*	0.639 (12)
H72B	0.626401	0.134091	0.246171	0.091*	0.639 (12)
C71B	0.7305 (13)	0.2064 (8)	0.2988 (11)	0.087 (7)	0.361 (12)
H71C	0.725105	0.208369	0.351857	0.104*	0.361 (12)
H71D	0.791468	0.162456	0.286388	0.104*	0.361 (12)
C72B	0.6296 (14)	0.1867 (15)	0.2676 (14)	0.088 (7)	0.361 (12)
H72C	0.646660	0.153380	0.224373	0.105*	0.361 (12)
H72D	0.593368	0.145748	0.303356	0.105*	0.361 (12)
O9	0.3893 (4)	0.7876 (3)	−0.0311 (3)	0.1246 (18)
C73	0.4175 (5)	0.6889 (4)	−0.0294 (4)	0.089 (2)
H73A	0.397005	0.666681	−0.075196	0.106*
H73B	0.495396	0.674202	−0.023630	0.106*
C74	0.3612 (4)	0.6457 (4)	0.0306 (3)	0.0615 (14)
H74A	0.403872	0.639506	0.075134	0.074*
H74B	0.343897	0.584413	0.020311	0.074*
C75	0.2627 (5)	0.7087 (4)	0.0382 (3)	0.0778 (18)
H75A	0.238927	0.708262	0.089407	0.093*
H75B	0.204388	0.691288	0.009326	0.093*
C76	0.2940 (5)	0.8011 (5)	0.0101 (4)	0.097 (2)
H76A	0.236902	0.834682	−0.020452	0.117*
H76B	0.305428	0.837329	0.050852	0.117*
O10	0.0414 (7)	0.8450 (6)	0.4779 (4)	0.227 (4)
C77	0.1301 (8)	0.8443 (7)	0.5225 (5)	0.178 (4)
H77A	0.160710	0.780949	0.537321	0.213*
H77B	0.110320	0.875877	0.566342	0.213*
C78	0.2055 (6)	0.8941 (7)	0.4760 (5)	0.125 (3)
H78A	0.257303	0.850963	0.452221	0.150*
H78B	0.245068	0.932398	0.504575	0.150*
C79	0.1375 (7)	0.9521 (7)	0.4214 (5)	0.163 (4)
H79A	0.117257	1.013508	0.437868	0.196*
H79B	0.176044	0.959342	0.374458	0.196*
C80	0.0422 (6)	0.9039 (6)	0.4145 (4)	0.122 (3)
H80A	−0.023166	0.947367	0.411209	0.147*
H80B	0.048045	0.869296	0.371283	0.147*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Sc1	0.0240 (4)	0.0292 (5)	0.0282 (4)	0.0010 (3)	0.0009 (3)	−0.0016 (3)
C1	0.027 (2)	0.037 (3)	0.028 (2)	−0.0026 (19)	−0.0004 (18)	0.0013 (19)
C2	0.029 (2)	0.032 (2)	0.035 (2)	0.0009 (19)	0.0020 (19)	0.0003 (19)
C3	0.028 (2)	0.036 (3)	0.028 (2)	−0.0022 (19)	0.0058 (18)	0.0008 (19)
C4	0.027 (2)	0.035 (3)	0.027 (2)	0.002 (2)	0.0022 (18)	0.000 (2)
C5	0.037 (3)	0.047 (3)	0.024 (2)	−0.004 (2)	0.0008 (19)	0.000 (2)
C6	0.029 (2)	0.053 (3)	0.038 (3)	0.000 (2)	0.000 (2)	0.006 (2)
C7	0.031 (3)	0.038 (3)	0.047 (3)	0.009 (2)	−0.001 (2)	0.008 (2)
C8	0.038 (3)	0.032 (3)	0.040 (3)	0.000 (2)	0.005 (2)	0.002 (2)
C9	0.028 (2)	0.038 (3)	0.036 (2)	−0.001 (2)	−0.0027 (19)	0.005 (2)
C10	0.036 (3)	0.042 (3)	0.053 (3)	−0.007 (2)	0.000 (2)	−0.007 (2)
C11	0.047 (3)	0.046 (3)	0.064 (3)	−0.008 (2)	−0.006 (3)	−0.008 (3)
C12	0.039 (3)	0.048 (3)	0.085 (4)	−0.010 (2)	−0.023 (3)	0.009 (3)
C13	0.027 (3)	0.050 (3)	0.088 (4)	−0.010 (2)	−0.003 (3)	0.005 (3)
C14	0.030 (3)	0.047 (3)	0.062 (3)	0.001 (2)	0.003 (2)	0.002 (2)
C15	0.022 (2)	0.032 (2)	0.037 (2)	−0.0071 (18)	−0.0011 (18)	0.0030 (19)
C16	0.025 (2)	0.031 (3)	0.040 (3)	−0.0013 (19)	0.0007 (19)	0.001 (2)
C17	0.031 (2)	0.051 (3)	0.037 (3)	−0.010 (2)	0.000 (2)	0.001 (2)
C18	0.040 (3)	0.049 (3)	0.041 (3)	0.001 (2)	−0.006 (2)	0.015 (2)
C19	0.032 (3)	0.042 (3)	0.052 (3)	0.010 (2)	0.000 (2)	0.008 (2)
C20	0.028 (2)	0.043 (3)	0.042 (3)	0.003 (2)	0.002 (2)	0.002 (2)
C21	0.018 (2)	0.045 (3)	0.036 (2)	0.0041 (19)	0.0003 (18)	−0.001 (2)
C22	0.032 (2)	0.052 (3)	0.042 (3)	0.003 (2)	0.002 (2)	−0.007 (2)
C23	0.038 (3)	0.074 (4)	0.044 (3)	0.009 (3)	0.001 (2)	−0.019 (3)
C24	0.038 (3)	0.093 (4)	0.030 (3)	0.009 (3)	0.001 (2)	−0.007 (3)
C25	0.038 (3)	0.076 (4)	0.036 (3)	0.004 (3)	0.004 (2)	0.013 (3)
C26	0.037 (3)	0.050 (3)	0.045 (3)	0.008 (2)	0.000 (2)	0.004 (2)
C27	0.025 (2)	0.032 (2)	0.029 (2)	0.0001 (18)	0.0023 (17)	−0.0033 (19)
C28	0.028 (2)	0.029 (2)	0.023 (2)	−0.0043 (18)	0.0000 (17)	−0.0033 (18)
C29	0.025 (2)	0.034 (2)	0.028 (2)	−0.0030 (18)	0.0036 (17)	−0.0073 (19)
C30	0.027 (2)	0.033 (3)	0.034 (2)	−0.0008 (19)	0.0022 (19)	−0.006 (2)
C31	0.032 (2)	0.032 (3)	0.044 (3)	0.002 (2)	0.002 (2)	−0.002 (2)
C32	0.053 (3)	0.033 (3)	0.050 (3)	−0.013 (2)	0.008 (2)	−0.014 (2)
C33	0.042 (3)	0.055 (3)	0.034 (3)	−0.015 (2)	0.003 (2)	−0.014 (2)
C34	0.041 (3)	0.034 (3)	0.030 (2)	−0.007 (2)	−0.0014 (19)	−0.002 (2)
C35	0.029 (2)	0.032 (2)	0.023 (2)	−0.0017 (19)	0.0061 (18)	−0.0064 (18)
C36	0.028 (2)	0.046 (3)	0.035 (2)	−0.006 (2)	0.008 (2)	0.000 (2)
C37	0.034 (3)	0.050 (3)	0.036 (3)	0.002 (2)	−0.002 (2)	0.009 (2)
C38	0.056 (3)	0.043 (3)	0.041 (3)	0.005 (3)	0.005 (2)	0.011 (2)
C39	0.051 (3)	0.032 (3)	0.045 (3)	−0.011 (2)	0.003 (2)	0.002 (2)
C40	0.038 (3)	0.033 (3)	0.030 (2)	−0.004 (2)	−0.0016 (19)	−0.003 (2)
C41	0.032 (2)	0.025 (2)	0.030 (2)	−0.0061 (18)	0.0046 (18)	−0.0021 (18)
C42	0.034 (3)	0.033 (3)	0.032 (2)	−0.007 (2)	0.0013 (19)	−0.003 (2)
C43	0.035 (3)	0.036 (3)	0.044 (3)	0.004 (2)	0.004 (2)	−0.007 (2)
C44	0.043 (3)	0.048 (3)	0.048 (3)	−0.003 (2)	0.010 (2)	−0.019 (2)
C45	0.048 (3)	0.046 (3)	0.032 (3)	−0.014 (2)	0.000 (2)	−0.010 (2)
C46	0.032 (2)	0.035 (2)	0.034 (2)	−0.0084 (19)	0.0041 (19)	−0.008 (2)
C47	0.029 (2)	0.023 (2)	0.036 (2)	−0.0052 (18)	0.0028 (19)	−0.0098 (18)
C48	0.034 (3)	0.037 (3)	0.037 (3)	−0.006 (2)	0.000 (2)	−0.003 (2)
C49	0.032 (3)	0.040 (3)	0.057 (3)	0.003 (2)	−0.007 (2)	−0.007 (2)
C50	0.026 (2)	0.041 (3)	0.065 (3)	0.002 (2)	0.003 (2)	−0.010 (2)
C51	0.040 (3)	0.041 (3)	0.049 (3)	−0.003 (2)	0.017 (2)	−0.009 (2)
C52	0.031 (2)	0.038 (3)	0.037 (3)	−0.002 (2)	−0.001 (2)	−0.010 (2)
Na1	0.0311 (9)	0.0619 (12)	0.0506 (11)	−0.0024 (8)	0.0044 (8)	−0.0021 (9)
O1	0.0446 (18)	0.0394 (18)	0.0361 (17)	−0.0033 (15)	−0.0065 (14)	−0.0038 (14)
O2	0.0401 (17)	0.0414 (18)	0.0323 (17)	0.0046 (14)	0.0044 (13)	−0.0013 (14)
O3	0.0408 (17)	0.0394 (18)	0.0369 (17)	−0.0058 (14)	0.0004 (14)	0.0031 (14)
O4	0.0411 (18)	0.056 (2)	0.0389 (18)	−0.0041 (16)	−0.0055 (14)	−0.0060 (16)
O5	0.0420 (18)	0.054 (2)	0.0352 (18)	−0.0070 (16)	0.0031 (14)	−0.0109 (15)
O6	0.0457 (18)	0.0386 (18)	0.0424 (19)	−0.0086 (14)	−0.0067 (14)	−0.0049 (15)
O7	0.043 (2)	0.086 (3)	0.043 (2)	0.0010 (18)	0.0036 (16)	0.0025 (18)
O8	0.0341 (18)	0.050 (2)	0.083 (2)	−0.0024 (17)	0.0015 (17)	−0.0187 (19)
C53	0.050 (3)	0.048 (3)	0.038 (3)	−0.007 (2)	−0.010 (2)	−0.007 (2)
C54	0.057 (3)	0.047 (3)	0.034 (3)	−0.003 (2)	0.009 (2)	−0.009 (2)
C55	0.047 (3)	0.040 (3)	0.045 (3)	0.002 (2)	0.000 (2)	−0.003 (2)
C56	0.043 (3)	0.035 (3)	0.052 (3)	−0.005 (2)	−0.002 (2)	0.003 (2)
C57	0.062 (3)	0.048 (3)	0.040 (3)	−0.011 (3)	−0.002 (2)	0.007 (2)
C58	0.056 (3)	0.058 (3)	0.040 (3)	−0.003 (3)	−0.001 (2)	0.005 (2)
C59	0.045 (3)	0.071 (4)	0.037 (3)	−0.003 (3)	−0.004 (2)	−0.012 (3)
C60	0.056 (3)	0.072 (4)	0.030 (3)	−0.013 (3)	0.002 (2)	−0.018 (2)
C61	0.039 (3)	0.046 (3)	0.058 (3)	−0.006 (2)	0.001 (2)	−0.019 (2)
C62	0.046 (3)	0.039 (3)	0.057 (3)	−0.010 (2)	−0.004 (2)	−0.009 (2)
C63	0.100 (4)	0.046 (3)	0.045 (3)	−0.007 (3)	−0.012 (3)	0.003 (3)
C64	0.090 (4)	0.047 (3)	0.041 (3)	0.009 (3)	−0.027 (3)	0.001 (2)
C65	0.068 (4)	0.089 (4)	0.060 (4)	−0.005 (3)	−0.007 (3)	0.004 (3)
C66	0.048 (4)	0.115 (6)	0.108 (5)	0.017 (4)	−0.003 (4)	0.019 (4)
C67	0.075 (4)	0.108 (5)	0.083 (5)	−0.007 (4)	0.015 (4)	−0.033 (4)
C68	0.056 (4)	0.111 (5)	0.062 (4)	−0.002 (3)	−0.004 (3)	0.013 (3)
C69	0.055 (4)	0.069 (4)	0.121 (5)	−0.014 (3)	0.021 (3)	−0.029 (4)
C70	0.041 (3)	0.119 (6)	0.116 (5)	−0.016 (4)	−0.002 (3)	−0.035 (5)
C71A	0.042 (6)	0.081 (7)	0.206 (13)	0.010 (5)	0.026 (7)	−0.046 (8)
C72A	0.067 (7)	0.042 (6)	0.123 (11)	−0.019 (5)	0.033 (7)	−0.029 (7)
C71B	0.063 (10)	0.075 (12)	0.116 (14)	−0.004 (9)	−0.015 (10)	0.026 (10)
C72B	0.077 (12)	0.060 (11)	0.118 (15)	−0.005 (9)	0.027 (12)	0.020 (12)
O9	0.119 (4)	0.087 (4)	0.160 (5)	0.001 (3)	0.057 (3)	0.004 (3)
C73	0.072 (4)	0.081 (5)	0.118 (6)	−0.016 (4)	0.020 (4)	−0.033 (4)
C74	0.065 (4)	0.066 (4)	0.053 (3)	−0.014 (3)	−0.009 (3)	0.010 (3)
C75	0.065 (4)	0.095 (5)	0.078 (4)	−0.034 (4)	0.007 (3)	−0.010 (4)
C76	0.069 (4)	0.107 (6)	0.107 (5)	0.006 (4)	0.031 (4)	0.010 (4)
O10	0.274 (8)	0.255 (8)	0.164 (6)	−0.155 (7)	−0.102 (6)	0.081 (6)
C77	0.187 (9)	0.175 (9)	0.171 (9)	−0.060 (8)	−0.069 (8)	0.049 (7)
C78	0.103 (6)	0.162 (8)	0.118 (7)	−0.010 (6)	0.004 (6)	−0.057 (6)
C79	0.118 (7)	0.218 (10)	0.157 (8)	−0.074 (7)	0.006 (6)	0.021 (8)
C80	0.140 (7)	0.122 (7)	0.107 (6)	−0.038 (6)	−0.017 (5)	0.009 (5)

Geometric parameters (Å, º) top

Sc1—C1	2.351 (4)	Na1—O8	2.355 (3)
Sc1—C2	2.357 (4)	Na1—O7	2.394 (3)
Sc1—C3	2.577 (4)	Na1—O4	2.663 (3)
Sc1—C4	2.518 (4)	Na1—O3	2.685 (3)
Sc1—C15	2.559 (4)	Na1—O5	2.751 (3)
Sc1—C16	2.536 (4)	Na1—O6	2.770 (3)
Sc1—C27	2.354 (4)	Na1—O1	2.801 (3)
Sc1—C28	2.380 (4)	Na1—O2	2.860 (3)
Sc1—C29	2.590 (4)	O1—C64	1.404 (5)
Sc1—C30	2.563 (4)	O1—C53	1.416 (5)
Sc1—C41	2.562 (4)	O2—C55	1.411 (5)
Sc1—C42	2.560 (4)	O2—C54	1.415 (5)
Sc1—H4	2.38 (4)	O3—C57	1.418 (5)
C1—C3	1.434 (5)	O3—C56	1.431 (5)
C3—C4	1.418 (6)	O4—C58	1.414 (5)
C4—C5	1.393 (5)	O4—C59	1.420 (5)
C5—C6	1.370 (6)	O5—C61	1.420 (5)
C6—C7	1.387 (6)	O5—C60	1.423 (5)
C7—C8	1.369 (6)	O6—C63	1.412 (5)
C3—C8	1.432 (5)	O6—C62	1.424 (5)
C1—C9	1.482 (6)	O7—C68	1.399 (6)
C1—C2	1.501 (5)	O7—C65	1.415 (6)
C2—C15	1.442 (5)	O8—C72B	1.35 (2)
C15—C16	1.425 (6)	O8—C72A	1.397 (10)
C16—C17	1.385 (6)	O8—C69	1.422 (6)
C17—C18	1.357 (6)	C53—C54	1.496 (6)
C18—C19	1.397 (6)	C53—H53A	0.9900
C19—C20	1.353 (5)	C53—H53B	0.9900
C15—C20	1.431 (5)	C54—H54A	0.9900
C2—C21	1.486 (5)	C54—H54B	0.9900
C27—C29	1.451 (5)	C55—C56	1.485 (6)
C29—C30	1.426 (5)	C55—H55A	0.9900
C30—C31	1.391 (6)	C55—H55B	0.9900
C31—C32	1.362 (6)	C56—H56A	0.9900
C32—C33	1.393 (6)	C56—H56B	0.9900
C33—C34	1.370 (6)	C57—C58	1.487 (6)
C29—C34	1.424 (5)	C57—H57A	0.9900
C27—C35	1.488 (5)	C57—H57B	0.9900
C27—C28	1.503 (5)	C58—H58A	0.9900
C28—C41	1.444 (5)	C58—H58B	0.9900
C41—C42	1.434 (5)	C59—C60	1.479 (6)
C42—C43	1.388 (5)	C59—H59A	0.9900
C43—C44	1.365 (6)	C59—H59B	0.9900
C44—C45	1.400 (6)	C60—H60A	0.9900
C45—C46	1.360 (5)	C60—H60B	0.9900
C41—C46	1.428 (5)	C61—C62	1.484 (6)
C28—C47	1.487 (5)	C61—H61A	0.9900
C4—H4	0.93 (4)	C61—H61B	0.9900
C5—H5	0.9500	C62—H62A	0.9900
C6—H6	0.9500	C62—H62B	0.9900
C7—H7	0.9500	C63—C64	1.491 (6)
C8—H8	0.9500	C63—H63A	0.9900
C9—C10	1.406 (6)	C63—H63B	0.9900
C9—C14	1.409 (5)	C64—H64A	0.9900
C10—C11	1.393 (6)	C64—H64B	0.9900
C10—H10	0.9500	C65—C66	1.504 (7)
C11—C12	1.372 (6)	C65—H65A	0.9900
C11—H11	0.9500	C65—H65B	0.9900
C12—C13	1.370 (7)	C66—C67	1.462 (8)
C12—H12	0.9500	C66—H66A	0.9900
C13—C14	1.382 (6)	C66—H66B	0.9900
C13—H13	0.9500	C67—C68	1.494 (8)
C14—H14	0.9500	C67—H67A	0.9900
C16—H16	0.89 (4)	C67—H67B	0.9900
C17—H17	0.9500	C68—H68A	0.9900
C18—H18	0.9500	C68—H68B	0.9900
C19—H19	0.9500	C69—C70	1.488 (7)
C20—H20	0.9500	C69—H69A	0.9900
C21—C22	1.401 (6)	C69—H69B	0.9900
C21—C26	1.407 (6)	C70—C71A	1.469 (11)
C22—C23	1.389 (6)	C70—C71B	1.473 (3)
C22—H22	0.9500	C70—H70A	0.9900
C23—C24	1.382 (7)	C70—H70B	0.9900
C23—H23	0.9500	C70—H70C	0.9900
C24—C25	1.372 (7)	C70—H70D	0.9900
C24—H24	0.9500	C71A—C72A	1.485 (12)
C25—C26	1.391 (6)	C71A—H71A	0.9900
C25—H25	0.9500	C71A—H71B	0.9900
C26—H26	0.9500	C72A—H72A	0.9900
C30—H30	0.97 (4)	C72A—H72B	0.9900
C31—H31	0.9500	C71B—C72B	1.478 (3)
C32—H32	0.9500	C71B—H71C	0.9900
C33—H33	0.9500	C71B—H71D	0.9900
C34—H34	0.9500	C72B—H72C	0.9900
C35—C40	1.401 (5)	C72B—H72D	0.9900
C35—C36	1.407 (5)	O9—C76	1.414 (7)
C36—C37	1.379 (6)	O9—C73	1.461 (7)
C36—H36	0.9500	C73—C74	1.440 (7)
C37—C38	1.377 (6)	C73—H73A	0.9900
C37—H37	0.9500	C73—H73B	0.9900
C38—C39	1.390 (6)	C74—C75	1.484 (7)
C38—H38	0.9500	C74—H74A	0.9900
C39—C40	1.379 (5)	C74—H74B	0.9900
C39—H39	0.9500	C75—C76	1.501 (8)
C40—H40	0.9500	C75—H75A	0.9900
C42—H42	0.95 (4)	C75—H75B	0.9900
C43—H43	0.9500	C76—H76A	0.9900
C44—H44	0.9500	C76—H76B	0.9900
C45—H45	0.9500	O10—C80	1.397 (8)
C46—H46	0.9500	O10—C77	1.408 (10)
C47—C52	1.395 (5)	C77—C78	1.475 (3)
C47—C48	1.395 (5)	C77—H77A	0.9900
C48—C49	1.388 (5)	C77—H77B	0.9900
C48—H48A	0.9500	C78—C79	1.491 (10)
C49—C50	1.369 (6)	C78—H78A	0.9900
C49—H49A	0.9500	C78—H78B	0.9900
C50—C51	1.385 (6)	C79—C80	1.473 (3)
C50—H50A	0.9500	C79—H79A	0.9900
C51—C52	1.397 (5)	C79—H79B	0.9900
C51—H51A	0.9500	C80—H80A	0.9900
C52—H52A	0.9500	C80—H80B	0.9900

C1—Sc1—C27	152.76 (14)	C49—C48—H48A	119.3
C1—Sc1—C2	37.20 (13)	C47—C48—H48A	119.3
C27—Sc1—C2	154.47 (13)	C50—C49—C48	121.5 (4)
C1—Sc1—C28	154.60 (13)	C50—C49—H49A	119.2
C27—Sc1—C28	37.02 (12)	C48—C49—H49A	119.2
C2—Sc1—C28	154.15 (14)	C49—C50—C51	118.3 (4)
C1—Sc1—C4	61.16 (13)	C49—C50—H50A	120.9
C27—Sc1—C4	132.87 (13)	C51—C50—H50A	120.9
C2—Sc1—C4	71.13 (13)	C50—C51—C52	120.6 (4)
C28—Sc1—C4	97.91 (13)	C50—C51—H51A	119.7
C1—Sc1—C16	71.33 (13)	C52—C51—H51A	119.7
C27—Sc1—C16	96.97 (13)	C47—C52—C51	121.6 (4)
C2—Sc1—C16	61.19 (13)	C47—C52—H52A	119.2
C28—Sc1—C16	132.00 (13)	C51—C52—H52A	119.2
C4—Sc1—C16	129.81 (13)	O8—Na1—O7	174.52 (14)
C1—Sc1—C15	60.94 (13)	O8—Na1—O4	89.11 (12)
C27—Sc1—C15	120.87 (13)	O7—Na1—O4	94.23 (11)
C2—Sc1—C15	33.81 (12)	O8—Na1—O3	90.22 (11)
C28—Sc1—C15	143.51 (13)	O7—Na1—O3	87.50 (11)
C4—Sc1—C15	104.60 (13)	O4—Na1—O3	62.31 (10)
C16—Sc1—C15	32.49 (12)	O8—Na1—O5	97.47 (11)
C1—Sc1—C42	133.49 (13)	O7—Na1—O5	87.95 (11)
C27—Sc1—C42	71.57 (13)	O4—Na1—O5	61.66 (10)
C2—Sc1—C42	97.59 (13)	O3—Na1—O5	123.20 (11)
C28—Sc1—C42	60.86 (13)	O8—Na1—O6	87.50 (11)
C4—Sc1—C42	101.65 (14)	O7—Na1—O6	94.54 (12)
C16—Sc1—C42	99.28 (14)	O4—Na1—O6	120.31 (11)
C15—Sc1—C42	86.41 (13)	O3—Na1—O6	176.47 (11)
C1—Sc1—C41	144.86 (13)	O5—Na1—O6	59.83 (9)
C27—Sc1—C41	61.27 (13)	O8—Na1—O1	91.72 (11)
C2—Sc1—C41	120.73 (13)	O7—Na1—O1	84.92 (10)
C28—Sc1—C41	33.73 (12)	O4—Na1—O1	179.14 (11)
C4—Sc1—C41	87.68 (13)	O3—Na1—O1	117.47 (10)
C16—Sc1—C41	129.24 (13)	O5—Na1—O1	118.41 (10)
C15—Sc1—C41	118.44 (12)	O6—Na1—O1	59.95 (9)
C42—Sc1—C41	32.50 (12)	O8—Na1—O2	81.84 (11)
C1—Sc1—C30	97.59 (13)	O7—Na1—O2	92.70 (11)
C27—Sc1—C30	60.60 (13)	O4—Na1—O2	121.62 (11)
C2—Sc1—C30	133.92 (14)	O3—Na1—O2	60.20 (9)
C28—Sc1—C30	69.38 (13)	O5—Na1—O2	176.57 (11)
C4—Sc1—C30	97.36 (14)	O6—Na1—O2	116.75 (10)
C16—Sc1—C30	104.20 (14)	O1—Na1—O2	58.33 (9)
C15—Sc1—C30	133.68 (13)	C64—O1—C53	111.0 (3)
C42—Sc1—C30	128.47 (13)	C64—O1—Na1	116.2 (2)
C41—Sc1—C30	102.50 (13)	C53—O1—Na1	118.8 (2)
C1—Sc1—C3	33.44 (12)	C55—O2—C54	111.5 (3)
C27—Sc1—C3	143.97 (13)	C55—O2—Na1	112.0 (2)
C2—Sc1—C3	60.15 (13)	C54—O2—Na1	116.1 (2)
C28—Sc1—C3	121.63 (13)	C57—O3—C56	111.8 (3)
C4—Sc1—C3	32.30 (13)	C57—O3—Na1	113.8 (2)
C16—Sc1—C3	104.56 (13)	C56—O3—Na1	119.4 (2)
C15—Sc1—C3	91.35 (12)	C58—O4—C59	112.8 (3)
C42—Sc1—C3	130.93 (13)	C58—O4—Na1	116.7 (2)
C41—Sc1—C3	119.69 (13)	C59—O4—Na1	115.3 (3)
C30—Sc1—C3	86.00 (13)	C61—O5—C60	112.1 (3)
C1—Sc1—C29	119.66 (13)	C61—O5—Na1	115.0 (2)
C27—Sc1—C29	33.70 (12)	C60—O5—Na1	114.3 (3)
C2—Sc1—C29	145.17 (13)	C63—O6—C62	111.5 (3)
C28—Sc1—C29	59.91 (12)	C63—O6—Na1	115.2 (3)
C4—Sc1—C29	127.51 (13)	C62—O6—Na1	117.6 (2)
C16—Sc1—C29	88.99 (13)	C68—O7—C65	106.2 (4)
C15—Sc1—C29	121.22 (12)	C68—O7—Na1	126.1 (3)
C42—Sc1—C29	105.15 (13)	C65—O7—Na1	125.4 (3)
C41—Sc1—C29	91.50 (12)	C72B—O8—C69	104.0 (8)
C30—Sc1—C29	32.12 (12)	C72A—O8—C69	107.6 (5)
C3—Sc1—C29	117.37 (13)	C72B—O8—Na1	117.9 (8)
C1—Sc1—H4	69.3 (9)	C72A—O8—Na1	125.0 (4)
C27—Sc1—H4	133.5 (9)	C69—O8—Na1	127.3 (3)
C2—Sc1—H4	64.4 (9)	O1—C53—C54	108.8 (3)
C28—Sc1—H4	96.7 (9)	O1—C53—H53A	109.9
C4—Sc1—H4	21.6 (9)	C54—C53—H53A	109.9
C16—Sc1—H4	125.3 (9)	O1—C53—H53B	109.9
C15—Sc1—H4	94.2 (9)	C54—C53—H53B	109.9
C42—Sc1—H4	82.2 (9)	H53A—C53—H53B	108.3
C41—Sc1—H4	75.9 (9)	O2—C54—C53	108.4 (3)
C30—Sc1—H4	117.3 (10)	O2—C54—H54A	110.0
C3—Sc1—H4	49.0 (9)	C53—C54—H54A	110.0
C29—Sc1—H4	143.9 (9)	O2—C54—H54B	110.0
C3—C1—C9	123.3 (4)	C53—C54—H54B	110.0
C3—C1—C2	115.3 (3)	H54A—C54—H54B	108.4
C9—C1—C2	118.2 (3)	O2—C55—C56	109.3 (3)
C3—C1—Sc1	82.0 (2)	O2—C55—H55A	109.8
C9—C1—Sc1	131.8 (3)	C56—C55—H55A	109.8
C2—C1—Sc1	71.6 (2)	O2—C55—H55B	109.8
C15—C2—C21	122.9 (3)	C56—C55—H55B	109.8
C15—C2—C1	115.9 (3)	H55A—C55—H55B	108.3
C21—C2—C1	117.8 (3)	O3—C56—C55	108.7 (3)
C15—C2—Sc1	80.8 (2)	O3—C56—H56A	109.9
C21—C2—Sc1	134.2 (3)	C55—C56—H56A	109.9
C1—C2—Sc1	71.2 (2)	O3—C56—H56B	109.9
C4—C3—C8	114.5 (4)	C55—C56—H56B	109.9
C4—C3—C1	120.8 (4)	H56A—C56—H56B	108.3
C8—C3—C1	124.6 (4)	O3—C57—C58	109.3 (4)
C4—C3—Sc1	71.6 (2)	O3—C57—H57A	109.8
C8—C3—Sc1	137.2 (3)	C58—C57—H57A	109.8
C1—C3—Sc1	64.6 (2)	O3—C57—H57B	109.8
C5—C4—C3	122.4 (4)	C58—C57—H57B	109.8
C5—C4—Sc1	131.7 (3)	H57A—C57—H57B	108.3
C3—C4—Sc1	76.1 (2)	O4—C58—C57	108.7 (4)
C5—C4—H4	115 (2)	O4—C58—H58A	110.0
C3—C4—H4	122 (2)	C57—C58—H58A	110.0
Sc1—C4—H4	71 (2)	O4—C58—H58B	110.0
C6—C5—C4	121.1 (4)	C57—C58—H58B	110.0
C6—C5—H5	119.5	H58A—C58—H58B	108.3
C4—C5—H5	119.5	O4—C59—C60	108.7 (4)
C5—C6—C7	118.1 (4)	O4—C59—H59A	110.0
C5—C6—H6	120.9	C60—C59—H59A	110.0
C7—C6—H6	120.9	O4—C59—H59B	110.0
C8—C7—C6	122.1 (4)	C60—C59—H59B	110.0
C8—C7—H7	118.9	H59A—C59—H59B	108.3
C6—C7—H7	118.9	O5—C60—C59	108.6 (4)
C7—C8—C3	121.7 (4)	O5—C60—H60A	110.0
C7—C8—H8	119.1	C59—C60—H60A	110.0
C3—C8—H8	119.1	O5—C60—H60B	110.0
C10—C9—C14	115.6 (4)	C59—C60—H60B	110.0
C10—C9—C1	124.3 (4)	H60A—C60—H60B	108.3
C14—C9—C1	120.0 (4)	O5—C61—C62	108.4 (4)
C11—C10—C9	121.8 (4)	O5—C61—H61A	110.0
C11—C10—H10	119.1	C62—C61—H61A	110.0
C9—C10—H10	119.1	O5—C61—H61B	110.0
C12—C11—C10	120.6 (5)	C62—C61—H61B	110.0
C12—C11—H11	119.7	H61A—C61—H61B	108.4
C10—C11—H11	119.7	O6—C62—C61	108.1 (4)
C13—C12—C11	119.1 (5)	O6—C62—H62A	110.1
C13—C12—H12	120.5	C61—C62—H62A	110.1
C11—C12—H12	120.5	O6—C62—H62B	110.1
C12—C13—C14	121.1 (4)	C61—C62—H62B	110.1
C12—C13—H13	119.5	H62A—C62—H62B	108.4
C14—C13—H13	119.5	O6—C63—C64	109.1 (4)
C13—C14—C9	121.8 (4)	O6—C63—H63A	109.9
C13—C14—H14	119.1	C64—C63—H63A	109.9
C9—C14—H14	119.1	O6—C63—H63B	109.9
C16—C15—C20	113.8 (4)	C64—C63—H63B	109.9
C16—C15—C2	120.9 (4)	H63A—C63—H63B	108.3
C20—C15—C2	125.1 (4)	O1—C64—C63	109.5 (4)
C16—C15—Sc1	72.9 (2)	O1—C64—H64A	109.8
C20—C15—Sc1	133.7 (3)	C63—C64—H64A	109.8
C2—C15—Sc1	65.4 (2)	O1—C64—H64B	109.8
C17—C16—C15	122.3 (4)	C63—C64—H64B	109.8
C17—C16—Sc1	130.7 (3)	H64A—C64—H64B	108.2
C15—C16—Sc1	74.6 (2)	O7—C65—C66	107.5 (4)
C17—C16—H16	116 (3)	O7—C65—H65A	110.2
C15—C16—H16	121 (3)	C66—C65—H65A	110.2
Sc1—C16—H16	77 (3)	O7—C65—H65B	110.2
C18—C17—C16	121.3 (4)	C66—C65—H65B	110.2
C18—C17—H17	119.3	H65A—C65—H65B	108.5
C16—C17—H17	119.3	C67—C66—C65	104.2 (5)
C17—C18—C19	118.4 (4)	C67—C66—H66A	110.9
C17—C18—H18	120.8	C65—C66—H66A	110.9
C19—C18—H18	120.8	C67—C66—H66B	110.9
C20—C19—C18	121.4 (4)	C65—C66—H66B	110.9
C20—C19—H19	119.3	H66A—C66—H66B	108.9
C18—C19—H19	119.3	C66—C67—C68	101.6 (5)
C19—C20—C15	122.6 (4)	C66—C67—H67A	111.5
C19—C20—H20	118.7	C68—C67—H67A	111.5
C15—C20—H20	118.7	C66—C67—H67B	111.5
C22—C21—C26	115.9 (4)	C68—C67—H67B	111.5
C22—C21—C2	124.6 (4)	H67A—C67—H67B	109.3
C26—C21—C2	119.5 (4)	O7—C68—C67	105.4 (5)
C23—C22—C21	121.5 (4)	O7—C68—H68A	110.7
C23—C22—H22	119.2	C67—C68—H68A	110.7
C21—C22—H22	119.2	O7—C68—H68B	110.7
C24—C23—C22	121.0 (5)	C67—C68—H68B	110.7
C24—C23—H23	119.5	H68A—C68—H68B	108.8
C22—C23—H23	119.5	O8—C69—C70	107.0 (5)
C25—C24—C23	119.0 (4)	O8—C69—H69A	110.3
C25—C24—H24	120.5	C70—C69—H69A	110.3
C23—C24—H24	120.5	O8—C69—H69B	110.3
C24—C25—C26	120.3 (5)	C70—C69—H69B	110.3
C24—C25—H25	119.9	H69A—C69—H69B	108.6
C26—C25—H25	119.9	C71A—C70—C69	100.1 (5)
C25—C26—C21	122.2 (4)	C71B—C70—C69	103.4 (8)
C25—C26—H26	118.9	C71A—C70—H70A	111.8
C21—C26—H26	118.9	C69—C70—H70A	111.8
C29—C27—C35	123.1 (3)	C71A—C70—H70B	111.8
C29—C27—C28	114.8 (3)	C69—C70—H70B	111.8
C35—C27—C28	118.2 (3)	H70A—C70—H70B	109.5
C29—C27—Sc1	82.1 (2)	C71B—C70—H70C	111.1
C35—C27—Sc1	132.2 (2)	C69—C70—H70C	111.1
C28—C27—Sc1	72.4 (2)	C71B—C70—H70D	111.1
C41—C28—C47	122.4 (3)	C69—C70—H70D	111.1
C41—C28—C27	116.9 (3)	H70C—C70—H70D	109.0
C47—C28—C27	117.9 (3)	C70—C71A—C72A	106.8 (7)
C41—C28—Sc1	80.1 (2)	C70—C71A—H71A	110.4
C47—C28—Sc1	134.7 (3)	C72A—C71A—H71A	110.4
C27—C28—Sc1	70.5 (2)	C70—C71A—H71B	110.4
C34—C29—C30	114.3 (4)	C72A—C71A—H71B	110.4
C34—C29—C27	125.9 (4)	H71A—C71A—H71B	108.6
C30—C29—C27	119.7 (3)	O8—C72A—C71A	106.9 (7)
C34—C29—Sc1	134.5 (3)	O8—C72A—H72A	110.3
C30—C29—Sc1	72.9 (2)	C71A—C72A—H72A	110.3
C27—C29—Sc1	64.2 (2)	O8—C72A—H72B	110.3
C31—C30—C29	122.1 (4)	C71A—C72A—H72B	110.3
C31—C30—Sc1	132.1 (3)	H72A—C72A—H72B	108.6
C29—C30—Sc1	75.0 (2)	C70—C71B—C72B	97.3 (11)
C31—C30—H30	117 (2)	C70—C71B—H71C	112.3
C29—C30—H30	120 (2)	C72B—C71B—H71C	112.3
Sc1—C30—H30	71 (2)	C70—C71B—H71D	112.3
C32—C31—C30	121.6 (4)	C72B—C71B—H71D	112.3
C32—C31—H31	119.2	H71C—C71B—H71D	109.9
C30—C31—H31	119.2	O8—C72B—C71B	114.7 (15)
C31—C32—C33	118.1 (4)	O8—C72B—H72C	108.6
C31—C32—H32	120.9	C71B—C72B—H72C	108.6
C33—C32—H32	120.9	O8—C72B—H72D	108.6
C34—C33—C32	121.6 (4)	C71B—C72B—H72D	108.6
C34—C33—H33	119.2	H72C—C72B—H72D	107.6
C32—C33—H33	119.2	C76—O9—C73	107.0 (5)
C33—C34—C29	122.3 (4)	C74—C73—O9	107.9 (5)
C33—C34—H34	118.8	C74—C73—H73A	110.1
C29—C34—H34	118.8	O9—C73—H73A	110.1
C40—C35—C36	115.4 (4)	C74—C73—H73B	110.1
C40—C35—C27	120.0 (3)	O9—C73—H73B	110.1
C36—C35—C27	124.6 (4)	H73A—C73—H73B	108.4
C37—C36—C35	122.1 (4)	C73—C74—C75	103.8 (5)
C37—C36—H36	118.9	C73—C74—H74A	111.0
C35—C36—H36	118.9	C75—C74—H74A	111.0
C38—C37—C36	121.4 (4)	C73—C74—H74B	111.0
C38—C37—H37	119.3	C75—C74—H74B	111.0
C36—C37—H37	119.3	H74A—C74—H74B	109.0
C37—C38—C39	117.8 (4)	C74—C75—C76	104.5 (4)
C37—C38—H38	121.1	C74—C75—H75A	110.9
C39—C38—H38	121.1	C76—C75—H75A	110.9
C40—C39—C38	121.1 (4)	C74—C75—H75B	110.9
C40—C39—H39	119.5	C76—C75—H75B	110.9
C38—C39—H39	119.5	H75A—C75—H75B	108.9
C39—C40—C35	122.2 (4)	O9—C76—C75	107.9 (5)
C39—C40—H40	118.9	O9—C76—H76A	110.1
C35—C40—H40	118.9	C75—C76—H76A	110.1
C46—C41—C42	114.6 (3)	O9—C76—H76B	110.1
C46—C41—C28	124.2 (3)	C75—C76—H76B	110.1
C42—C41—C28	121.2 (4)	H76A—C76—H76B	108.4
C46—C41—Sc1	131.8 (3)	C80—O10—C77	115.2 (6)
C42—C41—Sc1	73.7 (2)	O10—C77—C78	103.3 (7)
C28—C41—Sc1	66.2 (2)	O10—C77—H77A	111.1
C43—C42—C41	121.3 (4)	C78—C77—H77A	111.1
C43—C42—Sc1	129.1 (3)	O10—C77—H77B	111.1
C41—C42—Sc1	73.8 (2)	C78—C77—H77B	111.1
C43—C42—H42	119 (2)	H77A—C77—H77B	109.1
C41—C42—H42	120 (2)	C77—C78—C79	104.8 (7)
Sc1—C42—H42	72 (2)	C77—C78—H78A	110.8
C44—C43—C42	122.0 (4)	C79—C78—H78A	110.8
C44—C43—H43	119.0	C77—C78—H78B	110.8
C42—C43—H43	119.0	C79—C78—H78B	110.8
C43—C44—C45	118.1 (4)	H78A—C78—H78B	108.9
C43—C44—H44	121.0	C80—C79—C78	105.8 (7)
C45—C44—H44	121.0	C80—C79—H79A	110.6
C46—C45—C44	121.4 (4)	C78—C79—H79A	110.6
C46—C45—H45	119.3	C80—C79—H79B	110.6
C44—C45—H45	119.3	C78—C79—H79B	110.6
C45—C46—C41	122.5 (4)	H79A—C79—H79B	108.7
C45—C46—H46	118.7	O10—C80—C79	103.6 (7)
C41—C46—H46	118.7	O10—C80—H80A	111.0
C52—C47—C48	116.5 (4)	C79—C80—H80A	111.0
C52—C47—C28	119.0 (3)	O10—C80—H80B	111.0
C48—C47—C28	124.5 (3)	C79—C80—H80B	111.0
C49—C48—C47	121.5 (4)	H80A—C80—H80B	109.0

C3—C1—C2—C15	−140.6 (4)	C28—C27—C35—C40	−19.1 (5)
C9—C1—C2—C15	58.9 (5)	Sc1—C27—C35—C40	−110.5 (4)
Sc1—C1—C2—C15	−69.3 (3)	C29—C27—C35—C36	−43.5 (5)
C3—C1—C2—C21	59.3 (5)	C28—C27—C35—C36	159.7 (4)
C9—C1—C2—C21	−101.1 (4)	Sc1—C27—C35—C36	68.3 (5)
Sc1—C1—C2—C21	130.7 (3)	C40—C35—C36—C37	−2.2 (6)
C3—C1—C2—Sc1	−71.4 (3)	C27—C35—C36—C37	179.0 (4)
C9—C1—C2—Sc1	128.2 (3)	C35—C36—C37—C38	0.8 (6)
C9—C1—C3—C4	178.3 (4)	C36—C37—C38—C39	0.7 (6)
C2—C1—C3—C4	19.0 (5)	C37—C38—C39—C40	−0.7 (6)
Sc1—C1—C3—C4	−46.2 (3)	C38—C39—C40—C35	−0.8 (6)
C9—C1—C3—C8	−4.2 (6)	C36—C35—C40—C39	2.1 (6)
C2—C1—C3—C8	−163.5 (4)	C27—C35—C40—C39	−179.0 (4)
Sc1—C1—C3—C8	131.2 (4)	C47—C28—C41—C46	11.7 (6)
C9—C1—C3—Sc1	−135.4 (4)	C27—C28—C41—C46	172.3 (3)
C2—C1—C3—Sc1	65.3 (3)	Sc1—C28—C41—C46	−125.6 (4)
C8—C3—C4—C5	−3.3 (5)	C47—C28—C41—C42	−171.5 (4)
C1—C3—C4—C5	174.4 (4)	C27—C28—C41—C42	−10.9 (5)
Sc1—C3—C4—C5	130.9 (4)	Sc1—C28—C41—C42	51.2 (3)
C8—C3—C4—Sc1	−134.3 (3)	C47—C28—C41—Sc1	137.3 (4)
C1—C3—C4—Sc1	43.4 (3)	C27—C28—C41—Sc1	−62.1 (3)
C3—C4—C5—C6	1.2 (6)	C46—C41—C42—C43	2.8 (6)
Sc1—C4—C5—C6	101.9 (5)	C28—C41—C42—C43	−174.3 (4)
C4—C5—C6—C7	1.9 (6)	Sc1—C41—C42—C43	−126.3 (4)
C5—C6—C7—C8	−2.8 (6)	C46—C41—C42—Sc1	129.1 (3)
C6—C7—C8—C3	0.5 (6)	C28—C41—C42—Sc1	−48.0 (3)
C4—C3—C8—C7	2.5 (6)	C41—C42—C43—C44	−1.1 (6)
C1—C3—C8—C7	−175.1 (4)	Sc1—C42—C43—C44	−95.4 (5)
Sc1—C3—C8—C7	−86.4 (5)	C42—C43—C44—C45	−0.6 (7)
C3—C1—C9—C10	48.5 (6)	C43—C44—C45—C46	0.5 (7)
C2—C1—C9—C10	−152.8 (4)	C44—C45—C46—C41	1.4 (6)
Sc1—C1—C9—C10	−62.8 (5)	C42—C41—C46—C45	−2.9 (6)
C3—C1—C9—C14	−134.3 (4)	C28—C41—C46—C45	174.0 (4)
C2—C1—C9—C14	24.5 (5)	Sc1—C41—C46—C45	86.7 (5)
Sc1—C1—C9—C14	114.5 (4)	C41—C28—C47—C52	130.7 (4)
C14—C9—C10—C11	0.9 (6)	C27—C28—C47—C52	−29.7 (5)
C1—C9—C10—C11	178.3 (4)	Sc1—C28—C47—C52	−119.4 (4)
C9—C10—C11—C12	−0.1 (7)	C41—C28—C47—C48	−51.3 (6)
C10—C11—C12—C13	0.5 (7)	C27—C28—C47—C48	148.3 (4)
C11—C12—C13—C14	−1.8 (7)	Sc1—C28—C47—C48	58.6 (5)
C12—C13—C14—C9	2.8 (7)	C52—C47—C48—C49	−3.6 (6)
C10—C9—C14—C13	−2.3 (6)	C28—C47—C48—C49	178.3 (4)
C1—C9—C14—C13	−179.8 (4)	C47—C48—C49—C50	1.1 (6)
C21—C2—C15—C16	173.3 (4)	C48—C49—C50—C51	1.2 (6)
C1—C2—C15—C16	14.4 (5)	C49—C50—C51—C52	−0.8 (6)
Sc1—C2—C15—C16	−49.3 (3)	C48—C47—C52—C51	4.0 (6)
C21—C2—C15—C20	−10.0 (6)	C28—C47—C52—C51	−177.8 (4)
C1—C2—C15—C20	−168.9 (4)	C50—C51—C52—C47	−1.9 (6)
Sc1—C2—C15—C20	127.4 (4)	C64—O1—C53—C54	−175.4 (4)
C21—C2—C15—Sc1	−137.4 (4)	Na1—O1—C53—C54	45.9 (4)
C1—C2—C15—Sc1	63.7 (3)	C55—O2—C54—C53	178.5 (4)
C20—C15—C16—C17	−2.1 (6)	Na1—O2—C54—C53	48.6 (4)
C2—C15—C16—C17	175.0 (4)	O1—C53—C54—O2	−61.2 (5)
Sc1—C15—C16—C17	128.8 (4)	C54—O2—C55—C56	178.2 (4)
C20—C15—C16—Sc1	−130.9 (3)	Na1—O2—C55—C56	−49.8 (4)
C2—C15—C16—Sc1	46.2 (3)	C57—O3—C56—C55	178.5 (3)
C15—C16—C17—C18	−0.4 (6)	Na1—O3—C56—C55	−45.0 (4)
Sc1—C16—C17—C18	97.1 (5)	O2—C55—C56—O3	62.7 (4)
C16—C17—C18—C19	2.8 (6)	C56—O3—C57—C58	−171.6 (4)
C17—C18—C19—C20	−2.6 (7)	Na1—O3—C57—C58	49.4 (4)
C18—C19—C20—C15	0.0 (7)	C59—O4—C58—C57	−179.9 (4)
C16—C15—C20—C19	2.3 (6)	Na1—O4—C58—C57	43.2 (4)
C2—C15—C20—C19	−174.7 (4)	O3—C57—C58—O4	−61.1 (5)
Sc1—C15—C20—C19	−86.4 (5)	C58—O4—C59—C60	170.2 (4)
C15—C2—C21—C22	49.3 (6)	Na1—O4—C59—C60	−52.3 (4)
C1—C2—C21—C22	−152.1 (4)	C61—O5—C60—C59	−176.9 (4)
Sc1—C2—C21—C22	−61.9 (5)	Na1—O5—C60—C59	−43.8 (4)
C15—C2—C21—C26	−132.9 (4)	O4—C59—C60—O5	63.4 (5)
C1—C2—C21—C26	25.6 (5)	C60—O5—C61—C62	−173.5 (3)
Sc1—C2—C21—C26	115.9 (4)	Na1—O5—C61—C62	53.7 (4)
C26—C21—C22—C23	3.9 (6)	C63—O6—C62—C61	178.0 (4)
C2—C21—C22—C23	−178.2 (4)	Na1—O6—C62—C61	41.8 (4)
C21—C22—C23—C24	−0.5 (7)	O5—C61—C62—O6	−62.1 (4)
C22—C23—C24—C25	−2.8 (7)	C62—O6—C63—C64	171.9 (4)
C23—C24—C25—C26	2.5 (7)	Na1—O6—C63—C64	−50.8 (5)
C24—C25—C26—C21	1.2 (7)	C53—O1—C64—C63	176.7 (4)
C22—C21—C26—C25	−4.3 (6)	Na1—O1—C64—C63	−43.5 (5)
C2—C21—C26—C25	177.8 (4)	O6—C63—C64—O1	62.4 (5)
C29—C27—C28—C41	139.7 (3)	C68—O7—C65—C66	15.3 (6)
C35—C27—C28—C41	−61.6 (5)	Na1—O7—C65—C66	−148.6 (4)
Sc1—C27—C28—C41	67.4 (3)	O7—C65—C66—C67	9.5 (7)
C29—C27—C28—C47	−58.8 (5)	C65—C66—C67—C68	−28.6 (7)
C35—C27—C28—C47	99.9 (4)	C65—O7—C68—C67	−34.1 (6)
Sc1—C27—C28—C47	−131.1 (3)	Na1—O7—C68—C67	129.6 (4)
C29—C27—C28—Sc1	72.3 (3)	C66—C67—C68—O7	39.4 (6)
C35—C27—C28—Sc1	−129.0 (3)	C72B—O8—C69—C70	14.4 (13)
C35—C27—C29—C34	8.4 (6)	C72A—O8—C69—C70	−27.2 (9)
C28—C27—C29—C34	165.9 (4)	Na1—O8—C69—C70	157.2 (4)
Sc1—C27—C29—C34	−127.6 (4)	O8—C69—C70—C71A	34.1 (8)
C35—C27—C29—C30	−174.7 (3)	O8—C69—C70—C71B	−32.7 (11)
C28—C27—C29—C30	−17.1 (5)	C69—C70—C71A—C72A	−28.5 (11)
Sc1—C27—C29—C30	49.3 (3)	C69—O8—C72A—C71A	8.2 (12)
C35—C27—C29—Sc1	136.0 (4)	Na1—O8—C72A—C71A	−176.1 (7)
C28—C27—C29—Sc1	−66.4 (3)	C70—C71A—C72A—O8	13.8 (14)
C34—C29—C30—C31	1.1 (5)	C69—C70—C71B—C72B	34.5 (16)
C27—C29—C30—C31	−176.2 (4)	C69—O8—C72B—C71B	10 (2)
Sc1—C29—C30—C31	−130.6 (4)	Na1—O8—C72B—C71B	−137.3 (14)
C34—C29—C30—Sc1	131.7 (3)	C70—C71B—C72B—O8	−29 (2)
C27—C29—C30—Sc1	−45.6 (3)	C76—O9—C73—C74	−18.9 (7)
C29—C30—C31—C32	0.0 (6)	O9—C73—C74—C75	29.4 (6)
Sc1—C30—C31—C32	−98.8 (5)	C73—C74—C75—C76	−28.3 (6)
C30—C31—C32—C33	−1.3 (6)	C73—O9—C76—C75	0.3 (8)
C31—C32—C33—C34	1.5 (6)	C74—C75—C76—O9	17.5 (7)
C32—C33—C34—C29	−0.4 (6)	C80—O10—C77—C78	−12.2 (13)
C30—C29—C34—C33	−0.9 (6)	O10—C77—C78—C79	23.6 (11)
C27—C29—C34—C33	176.2 (4)	C77—C78—C79—C80	−27.3 (11)
Sc1—C29—C34—C33	88.6 (5)	C77—O10—C80—C79	−4.8 (13)
C29—C27—C35—C40	137.7 (4)	C78—C79—C80—O10	19.7 (10)

1,4-Diphenylcyclopenta-1,3-diene (3a) top

Crystal data top

C₁₇H₁₄	F(000) = 464
M_r = 218.28	D_x = 1.252 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
a = 7.3278 (5) Å	Cell parameters from 7599 reflections
b = 5.9440 (4) Å	θ = 2.8–28.2°
c = 26.6551 (18) Å	µ = 0.07 mm⁻¹
β = 94.352 (1)°	T = 123 K
V = 1157.65 (14) Å³	Needle, pale yellow
Z = 4	0.60 × 0.20 × 0.20 mm

Data collection top

SMART Platform CCD area detector diffractometer	2788 independent reflections
Radiation source: normal-focus sealed tube	2406 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.083
φ and ω scans	θ_max = 28.3°, θ_min = 1.5°
Absorption correction: multi-scan (SADABS; Bruker, 2003)	h = −9→9
T_min = 0.829, T_max = 0.985	k = −7→7
13442 measured reflections	l = −33→35

Refinement top

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)] = 0.044	Hydrogen site location: difference Fourier map
wR(F²) = 0.128	All H-atom parameters refined
S = 1.03	w = 1/[σ²(F_o²) + (0.0704P)² + 0.2815P] where P = (F_o² + 2F_c²)/3
2788 reflections	(Δ/σ)_max < 0.001
210 parameters	Δρ_max = 0.32 e Å⁻³
0 restraints	Δρ_min = −0.25 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
C1	−0.02183 (14)	0.46040 (18)	0.20306 (4)	0.0194 (2)
C2	−0.07683 (15)	0.66331 (18)	0.22021 (4)	0.0220 (2)
H2	−0.122 (2)	0.791 (2)	0.1996 (5)	0.026 (3)*
C3	−0.06521 (15)	0.66279 (18)	0.27494 (4)	0.0218 (2)
H3	−0.1011 (19)	0.789 (2)	0.2962 (5)	0.024 (3)*
C4	−0.00283 (14)	0.45997 (18)	0.29250 (4)	0.0196 (2)
C5	0.03554 (15)	0.31609 (18)	0.24792 (4)	0.0203 (2)
H5A	0.168 (2)	0.273 (3)	0.2479 (6)	0.036 (4)*
H5B	−0.032 (2)	0.170 (2)	0.2473 (5)	0.026 (3)*
C6	−0.02328 (14)	0.38421 (17)	0.15080 (4)	0.0191 (2)
C7	0.05654 (15)	0.17886 (18)	0.13860 (4)	0.0218 (2)
H7A	0.117 (2)	0.086 (2)	0.1654 (5)	0.028 (3)*
C8	0.05238 (16)	0.10492 (19)	0.08895 (4)	0.0247 (3)
H8A	0.110 (2)	−0.037 (2)	0.0822 (5)	0.025 (3)*
C9	−0.03166 (16)	0.2347 (2)	0.05055 (4)	0.0257 (3)
H9	−0.035 (2)	0.183 (3)	0.0154 (6)	0.038 (4)*
C10	−0.11146 (16)	0.4390 (2)	0.06201 (4)	0.0249 (3)
H10	−0.173 (2)	0.532 (2)	0.0351 (5)	0.029 (4)*
C11	−0.10837 (15)	0.51292 (19)	0.11145 (4)	0.0221 (2)
H11	−0.1680 (19)	0.653 (2)	0.1185 (5)	0.024 (3)*
C12	0.01735 (14)	0.38183 (17)	0.34475 (4)	0.0195 (2)
C13	0.10418 (15)	0.17717 (18)	0.35739 (4)	0.0219 (2)
H13	0.157 (2)	0.085 (2)	0.3308 (6)	0.033 (4)*
C14	0.12069 (15)	0.10045 (19)	0.40687 (4)	0.0240 (3)
H14	0.181 (2)	−0.041 (2)	0.4144 (5)	0.030 (4)*
C15	0.04995 (16)	0.2269 (2)	0.44469 (4)	0.0246 (3)
H15	0.059 (2)	0.169 (2)	0.4800 (6)	0.033 (4)*
C16	−0.03760 (16)	0.4298 (2)	0.43276 (4)	0.0253 (3)
H16	−0.091 (2)	0.519 (2)	0.4583 (5)	0.030 (4)*
C17	−0.05411 (15)	0.50682 (19)	0.38350 (4)	0.0225 (2)
H17	−0.116 (2)	0.648 (2)	0.3761 (5)	0.027 (3)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.0159 (5)	0.0223 (5)	0.0201 (5)	−0.0014 (4)	0.0016 (4)	0.0010 (4)
C2	0.0217 (5)	0.0217 (5)	0.0226 (5)	0.0003 (4)	0.0012 (4)	0.0018 (4)
C3	0.0221 (5)	0.0217 (5)	0.0218 (5)	0.0004 (4)	0.0023 (4)	−0.0018 (4)
C4	0.0170 (5)	0.0219 (5)	0.0199 (5)	−0.0011 (4)	0.0010 (4)	−0.0015 (4)
C5	0.0207 (5)	0.0217 (5)	0.0184 (5)	0.0023 (4)	0.0012 (4)	−0.0001 (4)
C6	0.0164 (5)	0.0213 (5)	0.0196 (5)	−0.0021 (4)	0.0019 (4)	0.0010 (4)
C7	0.0217 (5)	0.0234 (5)	0.0202 (5)	0.0010 (4)	0.0018 (4)	0.0015 (4)
C8	0.0257 (6)	0.0233 (5)	0.0255 (6)	0.0008 (4)	0.0045 (4)	−0.0023 (4)
C9	0.0276 (6)	0.0298 (6)	0.0197 (5)	−0.0030 (5)	0.0018 (4)	−0.0029 (4)
C10	0.0253 (6)	0.0283 (6)	0.0205 (5)	−0.0005 (4)	−0.0009 (4)	0.0032 (4)
C11	0.0211 (5)	0.0226 (5)	0.0226 (5)	0.0011 (4)	0.0010 (4)	0.0010 (4)
C12	0.0169 (5)	0.0219 (5)	0.0194 (5)	−0.0013 (4)	0.0000 (4)	−0.0012 (4)
C13	0.0212 (5)	0.0230 (5)	0.0214 (5)	0.0017 (4)	0.0008 (4)	−0.0020 (4)
C14	0.0242 (5)	0.0233 (5)	0.0241 (6)	0.0008 (4)	−0.0008 (4)	0.0021 (4)
C15	0.0249 (5)	0.0288 (6)	0.0197 (5)	−0.0022 (4)	−0.0011 (4)	0.0013 (4)
C16	0.0264 (6)	0.0294 (6)	0.0200 (5)	0.0022 (4)	0.0008 (4)	−0.0040 (4)
C17	0.0228 (5)	0.0231 (5)	0.0213 (5)	0.0027 (4)	−0.0005 (4)	−0.0025 (4)

Geometric parameters (Å, º) top

C1—C2	1.3615 (15)	C9—C10	1.3920 (17)
C2—C3	1.4548 (16)	C9—H9	0.984 (16)
C3—C4	1.3598 (15)	C10—C11	1.3877 (15)
C4—C5	1.5077 (14)	C10—H10	0.987 (14)
C1—C5	1.5051 (14)	C11—H11	0.963 (14)
C1—C6	1.4641 (14)	C12—C13	1.4020 (15)
C4—C12	1.4651 (14)	C12—C17	1.4053 (15)
C2—H2	0.978 (14)	C13—C14	1.3921 (15)
C3—H3	0.988 (13)	C13—H13	0.998 (15)
C5—H5A	1.003 (17)	C14—C15	1.3888 (16)
C5—H5B	0.998 (15)	C14—H14	0.964 (14)
C6—C7	1.4023 (15)	C15—C16	1.3915 (16)
C6—C11	1.4053 (15)	C15—H15	0.999 (15)
C7—C8	1.3928 (15)	C16—C17	1.3873 (15)
C7—H7A	0.982 (14)	C16—H16	0.967 (15)
C8—C9	1.3878 (16)	C17—H17	0.969 (14)
C8—H8A	0.968 (14)

C2—C1—C6	127.76 (10)	C8—C9—C10	119.55 (10)
C2—C1—C5	108.07 (9)	C8—C9—H9	120.4 (9)
C6—C1—C5	124.12 (9)	C10—C9—H9	120.0 (9)
C1—C2—C3	109.78 (9)	C11—C10—C9	120.52 (10)
C1—C2—H2	126.4 (8)	C11—C10—H10	119.1 (8)
C3—C2—H2	123.8 (8)	C9—C10—H10	120.4 (8)
C4—C3—C2	109.85 (9)	C10—C11—C6	120.72 (10)
C4—C3—H3	125.0 (8)	C10—C11—H11	118.9 (8)
C2—C3—H3	125.1 (8)	C6—C11—H11	120.4 (8)
C3—C4—C12	127.98 (10)	C13—C12—C17	118.02 (10)
C3—C4—C5	108.03 (9)	C13—C12—C4	120.98 (10)
C12—C4—C5	123.92 (9)	C17—C12—C4	120.98 (10)
C1—C5—C4	104.19 (9)	C14—C13—C12	121.14 (10)
C1—C5—H5A	111.0 (9)	C14—C13—H13	118.9 (8)
C4—C5—H5A	112.6 (9)	C12—C13—H13	119.9 (8)
C1—C5—H5B	112.0 (8)	C15—C14—C13	120.00 (10)
C4—C5—H5B	112.7 (8)	C15—C14—H14	120.8 (8)
H5A—C5—H5B	104.6 (12)	C13—C14—H14	119.2 (8)
C7—C6—C11	118.04 (10)	C14—C15—C16	119.61 (10)
C7—C6—C1	121.11 (9)	C14—C15—H15	119.6 (8)
C11—C6—C1	120.83 (10)	C16—C15—H15	120.8 (8)
C8—C7—C6	121.03 (10)	C17—C16—C15	120.54 (10)
C8—C7—H7A	119.4 (8)	C17—C16—H16	118.3 (9)
C6—C7—H7A	119.6 (8)	C15—C16—H16	121.1 (9)
C9—C8—C7	120.14 (10)	C16—C17—C12	120.69 (10)
C9—C8—H8A	121.6 (8)	C16—C17—H17	119.0 (8)
C7—C8—H8A	118.3 (8)	C12—C17—H17	120.3 (8)

C6—C1—C2—C3	175.73 (10)	C8—C9—C10—C11	−0.35 (18)
C5—C1—C2—C3	−1.74 (13)	C9—C10—C11—C6	0.60 (17)
C1—C2—C3—C4	0.04 (13)	C7—C6—C11—C10	−0.55 (16)
C2—C3—C4—C12	−175.42 (10)	C1—C6—C11—C10	−179.22 (10)
C2—C3—C4—C5	1.67 (12)	C3—C4—C12—C13	−172.37 (11)
C2—C1—C5—C4	2.63 (12)	C5—C4—C12—C13	10.96 (16)
C6—C1—C5—C4	−174.95 (9)	C3—C4—C12—C17	9.37 (17)
C3—C4—C5—C1	−2.61 (11)	C5—C4—C12—C17	−167.30 (10)
C12—C4—C5—C1	174.63 (9)	C17—C12—C13—C14	−0.52 (16)
C2—C1—C6—C7	172.91 (11)	C4—C12—C13—C14	−178.83 (10)
C5—C1—C6—C7	−9.99 (16)	C12—C13—C14—C15	0.23 (17)
C2—C1—C6—C11	−8.46 (17)	C13—C14—C15—C16	0.15 (17)
C5—C1—C6—C11	168.64 (10)	C14—C15—C16—C17	−0.22 (17)
C11—C6—C7—C8	0.27 (16)	C15—C16—C17—C12	−0.08 (17)
C1—C6—C7—C8	178.93 (10)	C13—C12—C17—C16	0.45 (16)
C6—C7—C8—C9	−0.03 (17)	C4—C12—C17—C16	178.76 (10)
C7—C8—C9—C10	0.07 (18)

(η⁵-1,3-Diphenylcyclopentadienyl)(tetrahydrofuran-κO)(η⁶-\ 1,1,2,2-tetraphenylethenediyl)scandium(III) toluene hemisolvate (5b) top

Crystal data top

[Sc(C₁₇H₁₃)(C₂₆H₂₀)(C₄H₈O)]·0.5C₇H₈	F(000) = 3016
M_r = 712.82	D_x = 1.270 Mg m⁻³
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 36.060 (5) Å	Cell parameters from 4042 reflections
b = 9.5557 (14) Å	θ = 2.3–27.4°
c = 23.662 (3) Å	µ = 0.24 mm⁻¹
β = 113.840 (2)°	T = 173 K
V = 7457.9 (19) Å³	Block, green
Z = 8	0.50 × 0.40 × 0.25 mm

Data collection top

SMART Platform CCD area detector diffractometer	8560 independent reflections
Radiation source: normal-focus sealed tube	6319 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.044
φ and ω scans	θ_max = 27.5°, θ_min = 1.2°
Absorption correction: multi-scan (SADABS; Bruker, 2003)	h = −46→46
T_min = 0.869, T_max = 0.967	k = −12→12
42147 measured reflections	l = −30→30

Refinement top

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)] = 0.058	Hydrogen site location: mixed
wR(F²) = 0.159	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ²(F_o²) + (0.0758P)² + 11.065P] where P = (F_o² + 2F_c²)/3
8560 reflections	(Δ/σ)_max < 0.001
467 parameters	Δρ_max = 1.17 e Å⁻³
0 restraints	Δρ_min = −0.45 e Å⁻³

Special details top

Experimental. moisture and air sensitive

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Sc1	0.16110 (2)	0.20739 (5)	0.10810 (2)	0.02614 (12)
O1	0.16758 (5)	0.06005 (18)	0.04110 (8)	0.0363 (4)
C1	0.12072 (6)	0.4045 (2)	0.08963 (10)	0.0272 (5)
C2	0.10099 (7)	0.3125 (2)	0.03373 (10)	0.0283 (5)
C3	0.15797 (7)	0.4698 (2)	0.09571 (10)	0.0277 (5)
C4	0.17933 (7)	0.4203 (2)	0.05975 (11)	0.0302 (5)
H4	0.1641 (7)	0.369 (3)	0.0218 (12)	0.028 (6)*
C5	0.21883 (7)	0.4668 (3)	0.07138 (11)	0.0338 (5)
H5	0.232083	0.432186	0.046746	0.041*
C6	0.23846 (8)	0.5606 (3)	0.11737 (12)	0.0386 (6)
H6	0.265595	0.587912	0.126333	0.046*
C7	0.21745 (8)	0.6155 (3)	0.15102 (11)	0.0364 (6)
H7	0.230532	0.682895	0.182302	0.044*
C8	0.17882 (7)	0.5753 (2)	0.14025 (10)	0.0316 (5)
H8	0.165406	0.618517	0.162938	0.038*
C9	0.09513 (7)	0.4592 (2)	0.12129 (11)	0.0307 (5)
C10	0.05321 (8)	0.4719 (3)	0.08783 (12)	0.0402 (6)
H10	0.041554	0.445954	0.045468	0.048*
C11	0.02831 (9)	0.5219 (3)	0.11540 (15)	0.0529 (8)
H11	0.000001	0.530979	0.091514	0.063*
C12	0.04423 (10)	0.5584 (4)	0.17692 (16)	0.0569 (8)
H12	0.027137	0.593066	0.195521	0.068*
C13	0.08519 (9)	0.5439 (3)	0.21108 (14)	0.0475 (7)
H13	0.096382	0.567210	0.253750	0.057*
C14	0.11028 (8)	0.4956 (3)	0.18396 (12)	0.0364 (5)
H14	0.138522	0.487014	0.208437	0.044*
C15	0.08409 (7)	0.1823 (3)	0.04194 (10)	0.0305 (5)
C16	0.09492 (7)	0.1250 (3)	0.10254 (11)	0.0328 (5)
H16	0.1071 (8)	0.183 (3)	0.1395 (13)	0.038 (7)*
C17	0.08325 (8)	−0.0106 (3)	0.11169 (13)	0.0417 (6)
H17	0.091533	−0.045500	0.152569	0.050*
C18	0.06024 (9)	−0.0932 (3)	0.06303 (14)	0.0482 (7)
H18	0.053571	−0.186435	0.069344	0.058*
C19	0.04678 (9)	−0.0363 (3)	0.00353 (13)	0.0471 (7)
H19	0.029377	−0.090349	−0.030586	0.057*
C20	0.05791 (7)	0.0946 (3)	−0.00697 (12)	0.0385 (6)
H20	0.047916	0.128635	−0.048184	0.046*
C21	0.09059 (6)	0.3769 (3)	−0.02771 (10)	0.0285 (5)
C22	0.08549 (7)	0.5226 (3)	−0.03458 (11)	0.0326 (5)
H22	0.089402	0.578191	0.000670	0.039*
C23	0.07487 (7)	0.5876 (3)	−0.09155 (12)	0.0381 (6)
H23	0.071291	0.686198	−0.094744	0.046*
C24	0.06946 (8)	0.5097 (3)	−0.14380 (12)	0.0406 (6)
H24A	0.061571	0.553914	−0.182906	0.049*
C25	0.07570 (7)	0.3677 (3)	−0.13801 (11)	0.0387 (6)
H25	0.072635	0.313744	−0.173359	0.046*
C26	0.08641 (7)	0.3015 (3)	−0.08127 (10)	0.0325 (5)
H26	0.091028	0.203404	−0.078467	0.039*
C27	0.18663 (7)	0.1234 (3)	0.22043 (10)	0.0301 (5)
C28	0.20589 (7)	0.0384 (3)	0.19123 (10)	0.0306 (5)
H28	0.204252	−0.065974	0.188389	0.037*
C29	0.23249 (7)	0.1232 (3)	0.17491 (10)	0.0302 (5)
C30	0.22818 (7)	0.2620 (2)	0.19229 (10)	0.0297 (5)
H30	0.245906	0.342537	0.192420	0.036*
C31	0.20000 (7)	0.2622 (3)	0.21949 (10)	0.0303 (5)
H31	0.194576	0.343102	0.241854	0.036*
C32	0.16001 (7)	0.0769 (3)	0.25089 (10)	0.0323 (5)
C33	0.15468 (9)	−0.0642 (3)	0.25971 (13)	0.0445 (6)
H33	0.168562	−0.132483	0.246411	0.053*
C34	0.12934 (10)	−0.1068 (3)	0.28770 (14)	0.0522 (7)
H34	0.125860	−0.203740	0.293010	0.063*
C35	0.10914 (9)	−0.0092 (3)	0.30790 (13)	0.0496 (7)
H35	0.091616	−0.038640	0.326657	0.060*
C36	0.11466 (9)	0.1313 (3)	0.30059 (13)	0.0502 (7)
H36	0.101115	0.199141	0.314713	0.060*
C37	0.13999 (8)	0.1737 (3)	0.27260 (12)	0.0416 (6)
H37	0.143749	0.270878	0.268143	0.050*
C38	0.26046 (7)	0.0767 (3)	0.14696 (11)	0.0315 (5)
C39	0.26366 (8)	−0.0619 (3)	0.13261 (13)	0.0404 (6)
H39	0.246921	−0.130023	0.139959	0.049*
C40	0.29080 (9)	−0.1039 (3)	0.10767 (14)	0.0471 (7)
H40	0.292054	−0.199738	0.097911	0.056*
C41	0.31568 (8)	−0.0095 (3)	0.09697 (13)	0.0451 (7)
H41A	0.334324	−0.038589	0.080197	0.054*
C42	0.31305 (9)	0.1285 (3)	0.11110 (15)	0.0524 (7)
H42	0.330178	0.195331	0.103952	0.063*
C43	0.28603 (8)	0.1723 (3)	0.13550 (14)	0.0454 (7)
H43	0.284796	0.268622	0.144611	0.055*
C44	0.15540 (9)	−0.0865 (3)	0.03788 (14)	0.0457 (7)
H44A	0.128568	−0.094936	0.039776	0.055*
H44B	0.175481	−0.140731	0.072329	0.055*
C45	0.15362 (12)	−0.1375 (4)	−0.02309 (16)	0.0657 (9)
H45A	0.126839	−0.117983	−0.056741	0.079*
H45B	0.159097	−0.239275	−0.021871	0.079*
C46	0.18686 (10)	−0.0541 (3)	−0.03149 (14)	0.0537 (8)
H46A	0.213818	−0.096600	−0.008255	0.064*
H46B	0.182027	−0.047169	−0.075660	0.064*
C47	0.18356 (9)	0.0865 (3)	−0.00555 (12)	0.0425 (6)
H47A	0.210482	0.131920	0.013273	0.051*
H47B	0.165015	0.148154	−0.038475	0.051*
C50	−0.0052 (2)	0.1054 (5)	0.2767 (2)	0.082 (2)*	0.5
C51	−0.0050 (2)	−0.0400 (5)	0.2771 (2)	0.071 (2)*	0.5
H51	−0.009723	−0.089434	0.308357	0.086*	0.5
C52	0.0021 (2)	−0.1132 (4)	0.2316 (3)	0.097 (3)*	0.5
H52	0.002248	−0.212621	0.231908	0.116*	0.5
C53	0.00904 (19)	−0.0409 (5)	0.1859 (2)	0.073 (2)*	0.5
H53	0.013898	−0.090935	0.154817	0.087*	0.5
C54	0.0088 (2)	0.1045 (5)	0.1855 (2)	0.123 (4)*	0.5
H54	0.013577	0.153939	0.154174	0.148*	0.5
C55	0.0017 (2)	0.1777 (4)	0.2309 (3)	0.0672 (19)*	0.5
H55	0.001606	0.277129	0.230623	0.081*	0.5
C56	−0.0155 (3)	0.1883 (12)	0.3198 (5)	0.109 (3)*	0.5
H56A	0.002670	0.269398	0.333210	0.164*	0.5
H56B	−0.012382	0.131008	0.355728	0.164*	0.5
H56C	−0.043581	0.220523	0.299415	0.164*	0.5

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Sc1	0.0241 (2)	0.0307 (2)	0.0234 (2)	−0.00120 (17)	0.00929 (17)	−0.00064 (17)
O1	0.0417 (10)	0.0368 (9)	0.0348 (9)	−0.0016 (8)	0.0201 (8)	−0.0040 (7)
C1	0.0248 (11)	0.0330 (12)	0.0223 (10)	0.0002 (9)	0.0081 (9)	0.0005 (9)
C2	0.0233 (11)	0.0356 (12)	0.0242 (11)	−0.0012 (9)	0.0079 (9)	−0.0014 (9)
C3	0.0279 (11)	0.0294 (12)	0.0237 (11)	0.0012 (9)	0.0082 (9)	0.0020 (9)
C4	0.0299 (12)	0.0332 (12)	0.0268 (11)	−0.0026 (10)	0.0108 (10)	0.0001 (10)
C5	0.0303 (12)	0.0400 (14)	0.0338 (12)	−0.0020 (10)	0.0158 (10)	0.0047 (10)
C6	0.0306 (13)	0.0409 (14)	0.0410 (14)	−0.0081 (11)	0.0111 (11)	0.0048 (11)
C7	0.0389 (13)	0.0318 (12)	0.0327 (12)	−0.0083 (10)	0.0085 (11)	−0.0008 (10)
C8	0.0350 (13)	0.0308 (12)	0.0274 (11)	−0.0015 (10)	0.0110 (10)	−0.0007 (9)
C9	0.0311 (12)	0.0316 (12)	0.0319 (12)	0.0009 (10)	0.0152 (10)	0.0000 (10)
C10	0.0320 (13)	0.0490 (16)	0.0403 (14)	0.0006 (11)	0.0154 (11)	−0.0018 (12)
C11	0.0325 (14)	0.067 (2)	0.064 (2)	0.0034 (13)	0.0243 (14)	−0.0041 (16)
C12	0.0532 (18)	0.069 (2)	0.065 (2)	0.0030 (15)	0.0421 (17)	−0.0118 (16)
C13	0.0560 (18)	0.0532 (17)	0.0436 (15)	−0.0029 (14)	0.0307 (14)	−0.0105 (13)
C14	0.0360 (13)	0.0400 (14)	0.0350 (13)	0.0014 (11)	0.0164 (11)	−0.0015 (11)
C15	0.0218 (10)	0.0398 (13)	0.0281 (11)	−0.0027 (9)	0.0085 (9)	−0.0023 (10)
C16	0.0268 (11)	0.0424 (14)	0.0286 (12)	−0.0046 (10)	0.0107 (10)	0.0001 (10)
C17	0.0341 (13)	0.0499 (16)	0.0398 (14)	−0.0079 (12)	0.0136 (12)	0.0088 (12)
C18	0.0425 (15)	0.0450 (16)	0.0539 (17)	−0.0134 (13)	0.0160 (13)	0.0044 (13)
C19	0.0418 (15)	0.0506 (17)	0.0437 (15)	−0.0176 (13)	0.0120 (13)	−0.0103 (13)
C20	0.0336 (13)	0.0474 (15)	0.0311 (13)	−0.0082 (11)	0.0096 (10)	−0.0015 (11)
C21	0.0195 (10)	0.0389 (13)	0.0247 (11)	−0.0006 (9)	0.0065 (9)	0.0002 (9)
C22	0.0254 (11)	0.0396 (13)	0.0303 (12)	−0.0020 (10)	0.0086 (10)	−0.0014 (10)
C23	0.0288 (12)	0.0424 (14)	0.0405 (14)	−0.0004 (10)	0.0114 (11)	0.0092 (11)
C24	0.0346 (13)	0.0574 (17)	0.0289 (12)	−0.0006 (12)	0.0119 (11)	0.0115 (11)
C25	0.0327 (13)	0.0572 (17)	0.0274 (12)	−0.0020 (12)	0.0133 (10)	−0.0019 (11)
C26	0.0277 (11)	0.0405 (13)	0.0292 (11)	−0.0013 (10)	0.0114 (10)	−0.0026 (10)
C27	0.0267 (11)	0.0391 (13)	0.0217 (10)	0.0006 (10)	0.0068 (9)	0.0038 (9)
C28	0.0277 (11)	0.0349 (13)	0.0271 (11)	0.0022 (10)	0.0088 (9)	0.0051 (9)
C29	0.0249 (11)	0.0360 (13)	0.0275 (11)	0.0015 (9)	0.0082 (9)	0.0034 (9)
C30	0.0232 (11)	0.0346 (12)	0.0261 (11)	−0.0011 (9)	0.0047 (9)	0.0010 (9)
C31	0.0278 (12)	0.0366 (13)	0.0217 (10)	0.0016 (10)	0.0049 (9)	0.0003 (9)
C32	0.0276 (11)	0.0446 (14)	0.0225 (11)	0.0000 (10)	0.0080 (9)	0.0049 (10)
C33	0.0481 (16)	0.0469 (16)	0.0446 (15)	−0.0033 (13)	0.0252 (13)	0.0004 (12)
C34	0.0580 (18)	0.0517 (17)	0.0546 (18)	−0.0127 (15)	0.0306 (15)	0.0050 (14)
C35	0.0404 (15)	0.073 (2)	0.0409 (15)	−0.0055 (14)	0.0218 (13)	0.0081 (14)
C36	0.0496 (17)	0.0636 (19)	0.0465 (16)	0.0114 (14)	0.0287 (14)	0.0087 (14)
C37	0.0436 (15)	0.0477 (16)	0.0374 (14)	0.0082 (12)	0.0203 (12)	0.0101 (11)
C38	0.0253 (11)	0.0381 (13)	0.0301 (12)	0.0029 (10)	0.0099 (9)	0.0050 (10)
C39	0.0366 (14)	0.0387 (14)	0.0499 (16)	−0.0006 (11)	0.0214 (12)	0.0026 (12)
C40	0.0465 (16)	0.0432 (15)	0.0585 (18)	0.0056 (13)	0.0285 (14)	−0.0017 (13)
C41	0.0392 (15)	0.0573 (18)	0.0456 (15)	0.0099 (13)	0.0241 (13)	0.0062 (13)
C42	0.0475 (17)	0.0553 (18)	0.069 (2)	0.0003 (14)	0.0380 (16)	0.0093 (15)
C43	0.0418 (15)	0.0404 (15)	0.0617 (18)	−0.0027 (12)	0.0289 (14)	0.0016 (13)
C44	0.0525 (17)	0.0364 (15)	0.0527 (17)	−0.0046 (12)	0.0261 (14)	−0.0069 (12)
C45	0.080 (2)	0.060 (2)	0.063 (2)	−0.0177 (18)	0.0360 (19)	−0.0278 (17)
C46	0.0538 (18)	0.065 (2)	0.0478 (17)	0.0031 (15)	0.0258 (15)	−0.0149 (14)
C47	0.0449 (15)	0.0534 (17)	0.0361 (14)	−0.0014 (13)	0.0237 (12)	−0.0021 (12)

Geometric parameters (Å, º) top

Sc1—C1	2.312 (2)	C24—C25	1.374 (4)
Sc1—C2	2.392 (2)	C24—H24A	0.9500
Sc1—C3	2.522 (2)	C25—C26	1.390 (3)
Sc1—C4	2.547 (2)	C25—H25	0.9500
Sc1—C15	2.589 (2)	C26—H26	0.9500
Sc1—C16	2.465 (2)	C27—C31	1.414 (3)
Sc1—C27	2.565 (2)	C27—C28	1.417 (3)
Sc1—C28	2.553 (2)	C28—C29	1.423 (3)
Sc1—C29	2.546 (2)	C28—H28	1.0000
Sc1—C30	2.489 (2)	C29—C30	1.415 (3)
Sc1—C31	2.490 (2)	C30—C31	1.405 (3)
Sc1—O1	2.2024 (17)	C30—H30	1.0000
Sc1—H16	2.36 (3)	C31—H31	1.0000
C1—C3	1.434 (3)	C32—C33	1.390 (4)
C3—C4	1.439 (3)	C32—C37	1.394 (4)
C4—C5	1.409 (3)	C33—C34	1.389 (4)
C5—C6	1.366 (4)	C33—H33	0.9500
C6—C7	1.404 (4)	C34—C35	1.382 (4)
C7—C8	1.366 (3)	C34—H34	0.9500
C3—C8	1.432 (3)	C35—C36	1.378 (4)
C1—C9	1.498 (3)	C35—H35	0.9500
C2—C15	1.433 (3)	C36—C37	1.388 (4)
C15—C16	1.434 (3)	C36—H36	0.9500
C16—C17	1.406 (4)	C37—H37	0.9500
C17—C18	1.366 (4)	C38—C39	1.384 (4)
C18—C19	1.400 (4)	C38—C43	1.401 (3)
C19—C20	1.367 (4)	C39—C40	1.391 (4)
C15—C20	1.431 (3)	C39—H39	0.9500
C2—C21	1.481 (3)	C40—C41	1.366 (4)
C27—C32	1.482 (3)	C40—H40	0.9500
C29—C38	1.480 (3)	C41—C42	1.373 (4)
C1—C2	1.506 (3)	C41—H41A	0.9500
O1—C47	1.459 (3)	C42—C43	1.383 (4)
O1—C44	1.460 (3)	C42—H42	0.9500
C4—H4	0.97 (3)	C43—H43	0.9500
C5—H5	0.9500	C44—C45	1.500 (4)
C6—H6	0.9500	C44—H44A	0.9900
C7—H7	0.9500	C44—H44B	0.9900
C8—H8	0.9500	C45—C46	1.518 (5)
C9—C10	1.400 (3)	C45—H45A	0.9900
C9—C14	1.401 (3)	C45—H45B	0.9900
C10—C11	1.391 (4)	C46—C47	1.502 (4)
C10—H10	0.9500	C46—H46A	0.9900
C11—C12	1.376 (4)	C46—H46B	0.9900
C11—H11	0.9500	C47—H47A	0.9900
C12—C13	1.375 (4)	C47—H47B	0.9900
C12—H12	0.9500	C50—C51	1.3900
C13—C14	1.383 (4)	C50—C55	1.3900
C13—H13	0.9500	C50—C56	1.452 (11)
C14—H14	0.9500	C51—C52	1.3900
C16—H16	0.98 (3)	C51—H51	0.9500
C17—H17	0.9500	C52—C53	1.3900
C18—H18	0.9500	C52—H52	0.9500
C19—H19	0.9500	C53—C54	1.3900
C20—H20	0.9500	C53—H53	0.9500
C21—C22	1.406 (3)	C54—C55	1.3900
C21—C26	1.411 (3)	C54—H54	0.9500
C22—C23	1.390 (3)	C55—H55	0.9500
C22—H22	0.9500	C56—H56A	0.9800
C23—C24	1.387 (4)	C56—H56B	0.9800
C23—H23	0.9500	C56—H56C	0.9800

O1—Sc1—C1	128.82 (7)	Sc1—C16—H16	72.4 (15)
O1—Sc1—C2	93.85 (7)	C18—C17—C16	121.4 (2)
C1—Sc1—C2	37.30 (7)	C18—C17—H17	119.3
O1—Sc1—C16	98.03 (8)	C16—C17—H17	119.3
C1—Sc1—C16	74.22 (8)	C17—C18—C19	118.0 (3)
C2—Sc1—C16	61.64 (8)	C17—C18—H18	121.0
O1—Sc1—C30	111.00 (7)	C19—C18—H18	121.0
C1—Sc1—C30	108.34 (8)	C20—C19—C18	122.0 (3)
C2—Sc1—C30	143.07 (8)	C20—C19—H19	119.0
C16—Sc1—C30	135.74 (8)	C18—C19—H19	119.0
O1—Sc1—C31	135.90 (7)	C19—C20—C15	122.3 (2)
C1—Sc1—C31	94.08 (8)	C19—C20—H20	118.8
C2—Sc1—C31	130.22 (8)	C15—C20—H20	118.8
C16—Sc1—C31	104.04 (8)	C22—C21—C26	116.1 (2)
C30—Sc1—C31	32.79 (7)	C22—C21—C2	119.6 (2)
O1—Sc1—C3	124.39 (7)	C26—C21—C2	124.2 (2)
C1—Sc1—C3	34.17 (7)	C23—C22—C21	121.8 (2)
C2—Sc1—C3	60.80 (7)	C23—C22—H22	119.1
C16—Sc1—C3	108.33 (8)	C21—C22—H22	119.1
C30—Sc1—C3	82.42 (7)	C24—C23—C22	120.6 (2)
C31—Sc1—C3	83.89 (8)	C24—C23—H23	119.7
O1—Sc1—C29	82.53 (7)	C22—C23—H23	119.7
C1—Sc1—C29	140.91 (8)	C25—C24—C23	118.9 (2)
C2—Sc1—C29	167.86 (8)	C25—C24—H24A	120.6
C16—Sc1—C29	130.25 (8)	C23—C24—H24A	120.6
C30—Sc1—C29	32.62 (8)	C24—C25—C26	121.1 (2)
C31—Sc1—C29	54.10 (8)	C24—C25—H25	119.5
C3—Sc1—C29	111.89 (8)	C26—C25—H25	119.5
O1—Sc1—C4	93.76 (7)	C25—C26—C21	121.5 (2)
C1—Sc1—C4	61.41 (8)	C25—C26—H26	119.2
C2—Sc1—C4	69.87 (8)	C21—C26—H26	119.2
C16—Sc1—C4	130.62 (8)	C31—C27—C28	107.0 (2)
C30—Sc1—C4	81.28 (8)	C31—C27—C32	125.5 (2)
C31—Sc1—C4	99.80 (8)	C28—C27—C32	127.3 (2)
C3—Sc1—C4	32.98 (7)	C31—C27—Sc1	70.86 (12)
C29—Sc1—C4	98.71 (8)	C28—C27—Sc1	73.46 (13)
O1—Sc1—C28	86.11 (7)	C32—C27—Sc1	124.47 (15)
C1—Sc1—C28	144.58 (8)	C27—C28—C29	108.9 (2)
C2—Sc1—C28	159.32 (8)	C27—C28—Sc1	74.40 (13)
C16—Sc1—C28	97.84 (8)	C29—C28—Sc1	73.55 (13)
C30—Sc1—C28	53.72 (8)	C27—C28—H28	125.3
C31—Sc1—C28	53.63 (8)	C29—C28—H28	125.3
C3—Sc1—C28	134.68 (8)	Sc1—C28—H28	125.3
C29—Sc1—C28	32.41 (7)	C30—C29—C28	106.8 (2)
C4—Sc1—C28	130.80 (8)	C30—C29—C38	125.9 (2)
O1—Sc1—C27	116.61 (7)	C28—C29—C38	127.3 (2)
C1—Sc1—C27	112.68 (8)	C30—C29—Sc1	71.46 (13)
C2—Sc1—C27	137.12 (8)	C28—C29—Sc1	74.04 (13)
C16—Sc1—C27	83.66 (8)	C38—C29—Sc1	121.19 (15)
C30—Sc1—C27	53.88 (7)	C31—C30—C29	108.6 (2)
C31—Sc1—C27	32.45 (8)	C31—C30—Sc1	73.63 (13)
C3—Sc1—C27	114.33 (8)	C29—C30—Sc1	75.92 (13)
C29—Sc1—C27	53.73 (7)	C31—C30—H30	125.2
C4—Sc1—C27	131.73 (8)	C29—C30—H30	125.2
C28—Sc1—C27	32.14 (7)	Sc1—C30—H30	125.2
O1—Sc1—C15	84.57 (7)	C30—C31—C27	108.7 (2)
C1—Sc1—C15	61.43 (8)	C30—C31—Sc1	73.58 (13)
C2—Sc1—C15	33.14 (8)	C27—C31—Sc1	76.69 (13)
C16—Sc1—C15	32.83 (7)	C30—C31—H31	125.2
C30—Sc1—C15	163.95 (8)	C27—C31—H31	125.2
C31—Sc1—C15	131.85 (8)	Sc1—C31—H31	125.2
C3—Sc1—C15	92.02 (7)	C33—C32—C37	117.7 (2)
C29—Sc1—C15	156.07 (8)	C33—C32—C27	121.3 (2)
C4—Sc1—C15	102.18 (8)	C37—C32—C27	120.9 (2)
C28—Sc1—C15	126.66 (8)	C34—C33—C32	120.9 (3)
C27—Sc1—C15	116.46 (7)	C34—C33—H33	119.5
O1—Sc1—H16	120.3 (7)	C32—C33—H33	119.5
C1—Sc1—H16	66.7 (6)	C35—C34—C33	120.5 (3)
C2—Sc1—H16	69.9 (7)	C35—C34—H34	119.8
C16—Sc1—H16	23.2 (7)	C33—C34—H34	119.8
C30—Sc1—H16	115.3 (7)	C36—C35—C34	119.4 (3)
C31—Sc1—H16	82.6 (7)	C36—C35—H35	120.3
C3—Sc1—H16	97.6 (6)	C34—C35—H35	120.3
C29—Sc1—H16	121.9 (7)	C35—C36—C37	120.1 (3)
C4—Sc1—H16	128.1 (6)	C35—C36—H36	120.0
C28—Sc1—H16	92.3 (6)	C37—C36—H36	120.0
C27—Sc1—H16	68.8 (7)	C36—C37—C32	121.4 (3)
C15—Sc1—H16	50.3 (7)	C36—C37—H37	119.3
C47—O1—C44	109.21 (19)	C32—C37—H37	119.3
C47—O1—Sc1	128.56 (15)	C39—C38—C43	116.8 (2)
C44—O1—Sc1	122.23 (15)	C39—C38—C29	122.5 (2)
C3—C1—C9	122.6 (2)	C43—C38—C29	120.7 (2)
C3—C1—C2	115.64 (19)	C38—C39—C40	121.5 (2)
C9—C1—C2	118.35 (19)	C38—C39—H39	119.2
C3—C1—Sc1	80.95 (13)	C40—C39—H39	119.2
C9—C1—Sc1	131.12 (15)	C41—C40—C39	121.1 (3)
C2—C1—Sc1	74.22 (12)	C41—C40—H40	119.5
C15—C2—C21	122.7 (2)	C39—C40—H40	119.5
C15—C2—C1	117.64 (19)	C40—C41—C42	118.3 (3)
C21—C2—C1	117.5 (2)	C40—C41—H41A	120.9
C15—C2—Sc1	81.03 (13)	C42—C41—H41A	120.9
C21—C2—Sc1	133.74 (15)	C41—C42—C43	121.5 (3)
C1—C2—Sc1	68.48 (12)	C41—C42—H42	119.3
C8—C3—C1	124.9 (2)	C43—C42—H42	119.3
C8—C3—C4	114.8 (2)	C42—C43—C38	120.9 (3)
C1—C3—C4	120.1 (2)	C42—C43—H43	119.6
C8—C3—Sc1	128.96 (15)	C38—C43—H43	119.6
C1—C3—Sc1	64.87 (12)	O1—C44—C45	104.9 (2)
C4—C3—Sc1	74.48 (13)	O1—C44—H44A	110.8
C5—C4—C3	121.4 (2)	C45—C44—H44A	110.8
C5—C4—Sc1	126.03 (16)	O1—C44—H44B	110.8
C3—C4—Sc1	72.54 (13)	C45—C44—H44B	110.8
C5—C4—H4	119.3 (14)	H44A—C44—H44B	108.8
C3—C4—H4	118.2 (14)	C44—C45—C46	103.1 (2)
Sc1—C4—H4	81.9 (14)	C44—C45—H45A	111.2
C6—C5—C4	121.3 (2)	C46—C45—H45A	111.2
C6—C5—H5	119.3	C44—C45—H45B	111.2
C4—C5—H5	119.3	C46—C45—H45B	111.2
C5—C6—C7	118.2 (2)	H45A—C45—H45B	109.1
C5—C6—H6	120.9	C47—C46—C45	102.7 (2)
C7—C6—H6	120.9	C47—C46—H46A	111.2
C8—C7—C6	122.2 (2)	C45—C46—H46A	111.2
C8—C7—H7	118.9	C47—C46—H46B	111.2
C6—C7—H7	118.9	C45—C46—H46B	111.2
C7—C8—C3	121.8 (2)	H46A—C46—H46B	109.1
C7—C8—H8	119.1	O1—C47—C46	106.0 (2)
C3—C8—H8	119.1	O1—C47—H47A	110.5
C10—C9—C14	116.5 (2)	C46—C47—H47A	110.5
C10—C9—C1	119.4 (2)	O1—C47—H47B	110.5
C14—C9—C1	124.1 (2)	C46—C47—H47B	110.5
C11—C10—C9	121.3 (3)	H47A—C47—H47B	108.7
C11—C10—H10	119.4	C51—C50—C55	120.0
C9—C10—H10	119.4	C51—C50—C56	122.9 (5)
C12—C11—C10	120.7 (3)	C55—C50—C56	117.0 (5)
C12—C11—H11	119.6	C52—C51—C50	120.0
C10—C11—H11	119.6	C52—C51—H51	120.0
C13—C12—C11	119.1 (3)	C50—C51—H51	120.0
C13—C12—H12	120.5	C51—C52—C53	120.0
C11—C12—H12	120.5	C51—C52—H52	120.0
C12—C13—C14	120.7 (3)	C53—C52—H52	120.0
C12—C13—H13	119.7	C54—C53—C52	120.0
C14—C13—H13	119.7	C54—C53—H53	120.0
C13—C14—C9	121.7 (2)	C52—C53—H53	120.0
C13—C14—H14	119.1	C55—C54—C53	120.0
C9—C14—H14	119.1	C55—C54—H54	120.0
C20—C15—C2	125.2 (2)	C53—C54—H54	120.0
C20—C15—C16	114.2 (2)	C54—C55—C50	120.0
C2—C15—C16	120.5 (2)	C54—C55—H55	120.0
C20—C15—Sc1	137.63 (17)	C50—C55—H55	120.0
C2—C15—Sc1	65.83 (12)	C50—C56—H56A	109.5
C16—C15—Sc1	68.82 (12)	C50—C56—H56B	109.5
C17—C16—C15	121.9 (2)	H56A—C56—H56B	109.5
C17—C16—Sc1	129.02 (18)	C50—C56—H56C	109.5
C15—C16—Sc1	78.35 (13)	H56A—C56—H56C	109.5
C17—C16—H16	115.9 (16)	H56B—C56—H56C	109.5
C15—C16—H16	121.5 (16)

C3—C1—C2—C15	138.2 (2)	C21—C22—C23—C24	−0.9 (4)
C9—C1—C2—C15	−61.9 (3)	C22—C23—C24—C25	−1.5 (4)
Sc1—C1—C2—C15	66.69 (18)	C23—C24—C25—C26	1.4 (4)
C3—C1—C2—C21	−57.7 (3)	C24—C25—C26—C21	1.2 (4)
C9—C1—C2—C21	102.1 (2)	C22—C21—C26—C25	−3.4 (3)
Sc1—C1—C2—C21	−129.24 (18)	C2—C21—C26—C25	178.5 (2)
C3—C1—C2—Sc1	71.52 (17)	C31—C27—C28—C29	2.7 (2)
C9—C1—C2—Sc1	−128.61 (19)	C32—C27—C28—C29	−172.9 (2)
C9—C1—C3—C8	12.2 (3)	Sc1—C27—C28—C29	66.05 (16)
C2—C1—C3—C8	171.1 (2)	C31—C27—C28—Sc1	−63.36 (15)
Sc1—C1—C3—C8	−121.3 (2)	C32—C27—C28—Sc1	121.1 (2)
C9—C1—C3—C4	−174.3 (2)	C27—C28—C29—C30	−2.2 (3)
C2—C1—C3—C4	−15.4 (3)	Sc1—C28—C29—C30	64.42 (15)
Sc1—C1—C3—C4	52.2 (2)	C27—C28—C29—C38	176.1 (2)
C9—C1—C3—Sc1	133.5 (2)	Sc1—C28—C29—C38	−117.3 (2)
C2—C1—C3—Sc1	−67.55 (17)	C27—C28—C29—Sc1	−66.60 (16)
C8—C3—C4—C5	4.2 (3)	C28—C29—C30—C31	0.8 (3)
C1—C3—C4—C5	−170.0 (2)	C38—C29—C30—C31	−177.4 (2)
Sc1—C3—C4—C5	−122.0 (2)	Sc1—C29—C30—C31	66.98 (15)
C8—C3—C4—Sc1	126.19 (19)	C28—C29—C30—Sc1	−66.15 (16)
C1—C3—C4—Sc1	−47.93 (18)	C38—C29—C30—Sc1	115.6 (2)
C3—C4—C5—C6	0.1 (4)	C29—C30—C31—C27	0.8 (3)
Sc1—C4—C5—C6	−90.4 (3)	Sc1—C30—C31—C27	69.33 (16)
C4—C5—C6—C7	−3.2 (4)	C29—C30—C31—Sc1	−68.50 (16)
C5—C6—C7—C8	1.8 (4)	C28—C27—C31—C30	−2.2 (2)
C6—C7—C8—C3	2.8 (4)	C32—C27—C31—C30	173.5 (2)
C1—C3—C8—C7	168.2 (2)	Sc1—C27—C31—C30	−67.25 (15)
C4—C3—C8—C7	−5.6 (3)	C28—C27—C31—Sc1	65.09 (15)
Sc1—C3—C8—C7	84.1 (3)	C32—C27—C31—Sc1	−119.2 (2)
C3—C1—C9—C10	133.8 (2)	C31—C27—C32—C33	−167.5 (2)
C2—C1—C9—C10	−24.6 (3)	C28—C27—C32—C33	7.3 (4)
Sc1—C1—C9—C10	−118.1 (2)	Sc1—C27—C32—C33	102.4 (3)
C3—C1—C9—C14	−48.2 (3)	C31—C27—C32—C37	11.4 (4)
C2—C1—C9—C14	153.5 (2)	C28—C27—C32—C37	−173.8 (2)
Sc1—C1—C9—C14	60.0 (3)	Sc1—C27—C32—C37	−78.7 (3)
C14—C9—C10—C11	1.7 (4)	C37—C32—C33—C34	1.7 (4)
C1—C9—C10—C11	179.9 (3)	C27—C32—C33—C34	−179.3 (2)
C9—C10—C11—C12	−1.0 (5)	C32—C33—C34—C35	−0.6 (5)
C10—C11—C12—C13	−0.4 (5)	C33—C34—C35—C36	−0.6 (5)
C11—C12—C13—C14	1.1 (5)	C34—C35—C36—C37	0.6 (5)
C12—C13—C14—C9	−0.4 (4)	C35—C36—C37—C32	0.6 (4)
C10—C9—C14—C13	−1.0 (4)	C33—C32—C37—C36	−1.7 (4)
C1—C9—C14—C13	−179.1 (2)	C27—C32—C37—C36	179.3 (2)
C21—C2—C15—C20	4.5 (4)	C30—C29—C38—C39	178.4 (2)
C1—C2—C15—C20	167.7 (2)	C28—C29—C38—C39	0.4 (4)
Sc1—C2—C15—C20	−132.4 (2)	Sc1—C29—C38—C39	−92.8 (3)
C21—C2—C15—C16	−179.5 (2)	C30—C29—C38—C43	0.3 (4)
C1—C2—C15—C16	−16.3 (3)	C28—C29—C38—C43	−177.6 (2)
Sc1—C2—C15—C16	43.6 (2)	Sc1—C29—C38—C43	89.1 (3)
C21—C2—C15—Sc1	136.9 (2)	C43—C38—C39—C40	−0.4 (4)
C1—C2—C15—Sc1	−59.87 (17)	C29—C38—C39—C40	−178.5 (2)
C20—C15—C16—C17	5.0 (3)	C38—C39—C40—C41	0.7 (4)
C2—C15—C16—C17	−171.4 (2)	C39—C40—C41—C42	−0.4 (4)
Sc1—C15—C16—C17	−129.0 (2)	C40—C41—C42—C43	−0.1 (5)
C20—C15—C16—Sc1	134.0 (2)	C41—C42—C43—C38	0.3 (5)
C2—C15—C16—Sc1	−42.4 (2)	C39—C38—C43—C42	−0.1 (4)
C15—C16—C17—C18	−1.4 (4)	C29—C38—C43—C42	178.1 (3)
Sc1—C16—C17—C18	−102.8 (3)	C47—O1—C44—C45	−15.4 (3)
C16—C17—C18—C19	−3.2 (4)	Sc1—O1—C44—C45	164.5 (2)
C17—C18—C19—C20	3.8 (4)	O1—C44—C45—C46	32.8 (3)
C18—C19—C20—C15	0.2 (4)	C44—C45—C46—C47	−37.5 (3)
C2—C15—C20—C19	171.8 (3)	C44—O1—C47—C46	−8.5 (3)
C16—C15—C20—C19	−4.4 (4)	Sc1—O1—C47—C46	171.60 (17)
Sc1—C15—C20—C19	80.1 (3)	C45—C46—C47—O1	28.5 (3)
C15—C2—C21—C22	140.7 (2)	C55—C50—C51—C52	0.0
C1—C2—C21—C22	−22.5 (3)	C56—C50—C51—C52	175.1 (7)
Sc1—C2—C21—C22	−108.3 (2)	C50—C51—C52—C53	0.0
C15—C2—C21—C26	−41.3 (3)	C51—C52—C53—C54	0.0
C1—C2—C21—C26	155.5 (2)	C52—C53—C54—C55	0.0
Sc1—C2—C21—C26	69.8 (3)	C53—C54—C55—C50	0.0
C26—C21—C22—C23	3.2 (3)	C51—C50—C55—C54	0.0
C2—C21—C22—C23	−178.6 (2)	C56—C50—C55—C54	−175.4 (7)

Poly[[(µ₂-η³:η²-anthracenediyl)bis(η⁶-anthracenediyl)bis(η⁵-1,3-diphenylcyclopentadienyl)tetrakis(tetrahydrofuran)dipotassiumdiscandium(III)] tetrahydrofuran monosolvate] (6) top

Crystal data top

[K₂Sc₂(C₁₄H₁₀)₃(C₁₇H₁₃)₂(C₄H₈O)₄]·C₄H₈O	D_x = 1.262 Mg m⁻³
M_r = 1497.84	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Ibam	Cell parameters from 3572 reflections
a = 18.1056 (12) Å	θ = 2.3–21.1°
b = 19.9164 (13) Å	µ = 0.33 mm⁻¹
c = 21.8633 (14) Å	T = 150 K
V = 7883.9 (9) Å³	Needle, black
Z = 4	0.25 × 0.08 × 0.07 mm
F(000) = 3168

Data collection top

Bruker APEXII CCD area detector diffractometer	3990 independent reflections
Radiation source: fine-focus sealed tube	2831 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.072
φ and ω scans	θ_max = 26.0°, θ_min = 2.3°
Absorption correction: multi-scan SADABS (Bruker, 2008)	h = −22→22
T_min = 0.922, T_max = 0.977	k = −24→24
28915 measured reflections	l = −26→26

Refinement top

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)] = 0.055	Hydrogen site location: mixed
wR(F²) = 0.150	H-atom parameters constrained
S = 1.02	w = 1/[σ²(F_o²) + (0.066P)² + 17.0202P] where P = (F_o² + 2F_c²)/3
3990 reflections	(Δ/σ)_max < 0.001
307 parameters	Δρ_max = 0.77 e Å⁻³
128 restraints	Δρ_min = −0.47 e Å⁻³

Special details top

Experimental. moisture and air sensitive

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Sc1	0.48353 (4)	0.15226 (3)	0.500000	0.01985 (19)
K1	0.26085 (6)	0.31531 (5)	0.500000	0.0534 (3)
C1	0.5969 (2)	0.22584 (18)	0.500000	0.0240 (8)
H1	0.596616	0.276053	0.500000	0.029*
C2	0.60150 (15)	0.18498 (13)	0.44739 (12)	0.0269 (6)
C3	0.60876 (14)	0.11778 (13)	0.46797 (13)	0.0293 (6)
H3	0.620551	0.078264	0.441498	0.035*
C4	0.60264 (18)	0.20723 (17)	0.38291 (13)	0.0412 (8)
C5A	0.6009 (4)	0.1498 (4)	0.3372 (4)	0.0348 (14)	0.501 (5)
H5A	0.594113	0.104615	0.349868	0.042*	0.501 (5)
C6A	0.6097 (5)	0.1666 (4)	0.2766 (3)	0.0491 (15)	0.501 (5)
H6A	0.604240	0.132697	0.246384	0.059*	0.501 (5)
C7A	0.6261 (6)	0.2312 (5)	0.2587 (4)	0.058 (2)	0.501 (5)
H7A	0.630523	0.242182	0.216524	0.069*	0.501 (5)
C8A	0.6363 (16)	0.2813 (10)	0.3045 (14)	0.062 (4)	0.501 (5)
H8A	0.653422	0.324162	0.291663	0.074*	0.501 (5)
C5B	0.5733 (4)	0.1764 (4)	0.3345 (4)	0.0348 (14)	0.499 (5)
H5B	0.549443	0.134647	0.341532	0.042*	0.499 (5)
C6B	0.5744 (5)	0.2003 (4)	0.2742 (3)	0.0491 (15)	0.499 (5)
H6B	0.558307	0.172589	0.241483	0.059*	0.499 (5)
C7B	0.5991 (6)	0.2639 (5)	0.2633 (4)	0.058 (2)	0.499 (5)
H7B	0.601600	0.280349	0.222572	0.069*	0.499 (5)
C8B	0.6194 (16)	0.3028 (10)	0.3094 (15)	0.062 (4)	0.499 (5)
H8B	0.631027	0.348901	0.303722	0.074*	0.499 (5)
C9	0.6229 (2)	0.27186 (19)	0.36731 (15)	0.0526 (9)
H9A	0.627430	0.306948	0.396507	0.063*
C10	0.2393 (2)	0.12700 (17)	0.4688 (2)	0.089 (2)
H10	0.201536	0.103772	0.447311	0.106*
C11	0.2938 (2)	0.16058 (16)	0.4366 (2)	0.0625 (12)
H11	0.295732	0.156101	0.391069	0.075*
C12	0.35222 (17)	0.19362 (14)	0.46734 (16)	0.0420 (8)
C13	0.41487 (18)	0.22528 (14)	0.43777 (15)	0.0383 (7)
H13	0.419812	0.221162	0.392373	0.046*
C14	0.44205 (17)	0.28693 (14)	0.46756 (14)	0.0380 (7)
C15	0.4708 (2)	0.34257 (16)	0.43683 (18)	0.0531 (9)
H15	0.469698	0.343641	0.393403	0.064*
C16	0.5009 (2)	0.39611 (16)	0.46843 (19)	0.0648 (12)
H16	0.521595	0.432896	0.446700	0.078*
C19	0.47132 (14)	0.02329 (13)	0.61377 (14)	0.0294 (6)
H19	0.450960	0.038584	0.651314	0.035*	0.5
C17	0.4702 (3)	0.0220 (3)	0.7174 (2)	0.0289 (12)	0.5
H17	0.448897	0.037324	0.755065	0.035*	0.5
C18	0.4412 (3)	0.0444 (2)	0.6632 (2)	0.0239 (11)	0.5
H18	0.400401	0.074380	0.662291	0.029*	0.5
C20	0.44307 (15)	0.04811 (13)	0.55660 (14)	0.0319 (7)
H20	0.406241	0.082074	0.556967	0.038*
C21	0.46865 (19)	0.02331 (17)	0.500000	0.0290 (9)
O1	0.27986 (16)	0.39032 (13)	0.59634 (15)	0.0765 (9)
C22A	0.2907 (7)	0.4599 (3)	0.5888 (3)	0.103 (2)	0.728 (10)
H22A	0.258655	0.477611	0.555794	0.123*	0.728 (10)
H22B	0.342796	0.469800	0.578545	0.123*	0.728 (10)
C23A	0.2703 (6)	0.4904 (3)	0.6491 (3)	0.111 (2)	0.728 (10)
H23A	0.305852	0.525911	0.660733	0.133*	0.728 (10)
H23B	0.220107	0.510052	0.647517	0.133*	0.728 (10)
C24A	0.2730 (6)	0.4335 (4)	0.6935 (3)	0.1126 (18)	0.728 (10)
H24A	0.312204	0.441235	0.724285	0.135*	0.728 (10)
H24B	0.225149	0.428964	0.714941	0.135*	0.728 (10)
C25A	0.2890 (7)	0.3727 (3)	0.6577 (3)	0.106 (2)	0.728 (10)
H25A	0.340181	0.357361	0.665331	0.127*	0.728 (10)
H25B	0.254576	0.336160	0.669033	0.127*	0.728 (10)
C22B	0.2731 (16)	0.4602 (4)	0.6075 (7)	0.109 (2)	0.272 (10)
H22C	0.245119	0.482686	0.574358	0.130*	0.272 (10)
H22D	0.322119	0.481747	0.611478	0.130*	0.272 (10)
C23B	0.2309 (12)	0.4625 (9)	0.6675 (6)	0.110 (2)	0.272 (10)
H23C	0.242202	0.504061	0.690530	0.132*	0.272 (10)
H23D	0.176983	0.459786	0.660516	0.132*	0.272 (10)
C24B	0.2587 (13)	0.4019 (10)	0.7003 (4)	0.112 (2)	0.272 (10)
H24C	0.298095	0.414304	0.729603	0.134*	0.272 (10)
H24D	0.218167	0.379714	0.722977	0.134*	0.272 (10)
C25B	0.288 (2)	0.3567 (8)	0.6521 (5)	0.109 (2)	0.272 (10)
H25C	0.340960	0.346758	0.659833	0.131*	0.272 (10)
H25D	0.260468	0.313870	0.651645	0.131*	0.272 (10)
O2	0.4944 (15)	0.4366 (7)	0.7338 (7)	0.117 (4)*	0.25
C26	0.5447 (17)	0.4858 (13)	0.7042 (12)	0.117 (4)*	0.25
H26A	0.591402	0.463647	0.692107	0.140*	0.25
H26B	0.521243	0.504693	0.667069	0.140*	0.25
C27	0.5579 (16)	0.5336 (13)	0.7438 (12)	0.117 (4)*	0.25
H27A	0.611622	0.533295	0.752104	0.140*	0.25
H27B	0.546568	0.576770	0.723475	0.140*	0.25
C28	0.5242 (18)	0.5339 (18)	0.7967 (16)	0.117 (4)*	0.25
H28A	0.476639	0.558394	0.796452	0.140*	0.25
H28B	0.555831	0.548865	0.831052	0.140*	0.25
C29	0.5172 (18)	0.4687 (17)	0.7928 (13)	0.117 (4)*	0.25
H29A	0.480925	0.454844	0.824208	0.140*	0.25
H29B	0.565237	0.448766	0.804621	0.140*	0.25

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Sc1	0.0237 (4)	0.0164 (3)	0.0194 (3)	0.0002 (3)	0.000	0.000
K1	0.0370 (6)	0.0315 (5)	0.0918 (9)	0.0156 (4)	0.000	0.000
C1	0.0283 (19)	0.0198 (18)	0.0238 (19)	−0.0065 (15)	0.000	0.000
C2	0.0280 (14)	0.0294 (14)	0.0231 (14)	−0.0104 (12)	0.0016 (11)	−0.0036 (11)
C3	0.0223 (13)	0.0257 (14)	0.0398 (15)	−0.0040 (11)	0.0071 (12)	−0.0079 (12)
C4	0.0434 (18)	0.058 (2)	0.0221 (15)	−0.0269 (16)	0.0007 (13)	−0.0008 (14)
C5A	0.045 (4)	0.032 (4)	0.0274 (19)	−0.013 (3)	0.009 (3)	−0.006 (3)
C6A	0.072 (5)	0.053 (4)	0.022 (2)	−0.020 (3)	−0.002 (3)	−0.004 (3)
C7A	0.086 (7)	0.063 (6)	0.024 (2)	−0.022 (4)	0.000 (3)	0.010 (4)
C8A	0.085 (12)	0.062 (11)	0.038 (5)	−0.016 (8)	−0.001 (6)	0.025 (9)
C5B	0.045 (4)	0.032 (4)	0.0274 (19)	−0.013 (3)	0.009 (3)	−0.006 (3)
C6B	0.072 (5)	0.053 (4)	0.022 (2)	−0.020 (3)	−0.002 (3)	−0.004 (3)
C7B	0.086 (7)	0.063 (6)	0.024 (2)	−0.022 (4)	0.000 (3)	0.010 (4)
C8B	0.085 (12)	0.062 (11)	0.038 (5)	−0.016 (8)	−0.001 (6)	0.025 (9)
C9	0.068 (2)	0.059 (2)	0.0314 (18)	−0.0211 (19)	−0.0033 (17)	0.0140 (16)
C10	0.0351 (19)	0.0310 (17)	0.200 (7)	0.0096 (15)	−0.019 (2)	−0.013 (2)
C11	0.043 (2)	0.0345 (18)	0.110 (3)	0.0169 (16)	−0.027 (2)	−0.018 (2)
C12	0.0345 (16)	0.0214 (14)	0.070 (2)	0.0133 (13)	−0.0111 (15)	−0.0022 (14)
C13	0.0489 (19)	0.0295 (15)	0.0367 (17)	0.0095 (14)	−0.0101 (14)	0.0042 (13)
C14	0.0392 (17)	0.0275 (15)	0.0472 (18)	0.0093 (13)	−0.0042 (14)	0.0056 (13)
C15	0.058 (2)	0.0352 (18)	0.066 (2)	0.0059 (16)	−0.0046 (18)	0.0183 (17)
C16	0.064 (2)	0.0275 (16)	0.103 (3)	−0.0023 (17)	0.002 (2)	0.0148 (18)
C19	0.0266 (14)	0.0189 (12)	0.0427 (17)	−0.0016 (11)	0.0064 (12)	−0.0018 (12)
C17	0.048 (3)	0.024 (3)	0.014 (3)	0.002 (2)	0.005 (2)	−0.003 (2)
C18	0.036 (3)	0.018 (2)	0.017 (3)	0.005 (2)	0.010 (2)	0.001 (2)
C20	0.0228 (13)	0.0165 (12)	0.056 (2)	0.0020 (11)	0.0017 (13)	−0.0047 (13)
C21	0.0179 (18)	0.0119 (16)	0.057 (3)	−0.0019 (14)	0.000	0.000
O1	0.0724 (19)	0.0558 (16)	0.101 (2)	0.0085 (14)	−0.0261 (17)	−0.0044 (16)
C22A	0.164 (5)	0.053 (3)	0.092 (4)	−0.011 (3)	−0.061 (4)	−0.002 (3)
C23A	0.178 (5)	0.059 (3)	0.095 (3)	−0.006 (3)	−0.065 (3)	−0.003 (3)
C24A	0.177 (4)	0.062 (3)	0.099 (3)	−0.010 (3)	−0.068 (3)	−0.005 (2)
C25A	0.160 (4)	0.058 (3)	0.099 (3)	−0.006 (4)	−0.078 (3)	−0.001 (3)
C22B	0.172 (5)	0.059 (3)	0.095 (4)	−0.010 (3)	−0.068 (4)	−0.005 (3)
C23B	0.172 (5)	0.061 (4)	0.097 (4)	−0.008 (4)	−0.071 (4)	−0.009 (3)
C24B	0.171 (5)	0.061 (4)	0.102 (4)	−0.009 (4)	−0.071 (4)	−0.003 (3)
C25B	0.166 (5)	0.062 (4)	0.101 (4)	−0.006 (4)	−0.074 (4)	−0.002 (3)

Geometric parameters (Å, º) top

Sc1—C1	2.522 (4)	C5B—C6B	1.401 (11)
Sc1—C2	2.512 (3)	C5B—H5B	0.9500
Sc1—C2ⁱ	2.512 (3)	C6B—C7B	1.365 (12)
Sc1—C3	2.470 (3)	C6B—H6B	0.9500
Sc1—C3ⁱ	2.470 (3)	C7B—C8B	1.32 (3)
Sc1—C12	2.616 (3)	C7B—H7B	0.9500
Sc1—C12ⁱ	2.616 (3)	C8B—C9	1.41 (3)
Sc1—C13ⁱ	2.348 (3)	C8B—H8B	0.9500
Sc1—C13	2.348 (3)	C9—H9A	0.9500
Sc1—C14ⁱ	2.874 (3)	C10—H10	0.9500
Sc1—C14	2.874 (3)	C11—H11	1.0000
Sc1—C20	2.524 (3)	C13—H13	1.0000
Sc1—C20ⁱ	2.524 (3)	C15—H15	0.9500
Sc1—C21	2.582 (3)	C16—H16	0.9500
K1—O1	2.605 (3)	C19—H19	0.9500
K1—C1ⁱⁱ	3.079 (4)	C17—C17^vi	1.674 (10)
K1—C2ⁱⁱ	3.106 (3)	C17—C17^vii	1.788 (11)
K1—C3ⁱⁱ	3.138 (3)	C17—H17	0.9598
K1—C11	3.431 (3)	C18—H18	0.9500
K1—C12	3.020 (3)	C20—H20	0.9500
K1—C14	3.404 (3)	O1—C25A	1.397 (6)
C1—C2	1.411 (3)	O1—C25B	1.400 (8)
C2—C3	1.418 (4)	O1—C22A	1.410 (5)
C2—C4	1.478 (4)	O1—C22B	1.419 (8)
C3—C3ⁱ	1.400 (6)	C22A—C23A	1.498 (7)
C10—C10ⁱ	1.362 (10)	C22A—H22A	0.9900
C10—C11	1.385 (6)	C22A—H22B	0.9900
C11—C12	1.415 (5)	C23A—C24A	1.491 (7)
C12—C12ⁱ	1.428 (7)	C23A—H23A	0.9900
C12—C13	1.450 (5)	C23A—H23B	0.9900
C13—C14	1.474 (4)	C24A—C25A	1.470 (7)
C14—C15	1.397 (4)	C24A—H24A	0.9900
C14—C14ⁱ	1.418 (6)	C24A—H24B	0.9900
C15—C16	1.383 (5)	C25A—H25A	0.9900
C16—C16ⁱ	1.380 (8)	C25A—H25B	0.9900
C19—C18	1.281 (5)	C22B—C23B	1.518 (9)
C19—C19ⁱⁱⁱ	1.393 (5)	C22B—H22C	0.9900
C19—C20	1.438 (4)	C22B—H22D	0.9900
C17—C17ⁱⁱⁱ	1.390 (11)	C23B—C24B	1.493 (8)
C17—C18	1.371 (7)	C23B—H23C	0.9900
C20—C21	1.411 (3)	C23B—H23D	0.9900
C21—C21^iv	1.466 (7)	C24B—C25B	1.484 (8)
K1—O1ⁱ	2.605 (3)	C24B—H24C	0.9900
K1—C12ⁱ	3.020 (3)	C24B—H24D	0.9900
K1—C2^v	3.106 (3)	C25B—H25C	0.9900
K1—C3^v	3.138 (3)	C25B—H25D	0.9900
K1—C14ⁱ	3.404 (3)	O2—C26	1.49 (3)
K1—C11ⁱ	3.431 (3)	O2—C29	1.50 (3)
C1—C2ⁱ	1.411 (3)	C26—C27	1.309 (17)
C1—H1	1.0000	C26—C29	2.03 (4)
C3—H3	1.0000	C26—H26A	0.9900
C4—C5B	1.334 (9)	C26—H26B	0.9900
C4—C9	1.381 (5)	C27—C28	1.306 (17)
C4—C5A	1.518 (8)	C27—C29	1.83 (5)
C5A—C6A	1.375 (11)	C27—H27A	0.9900
C5A—H5A	0.9500	C27—H27B	0.9900
C6A—C7A	1.379 (12)	C28—C29	1.308 (17)
C6A—H6A	0.9500	C28—H28A	0.9900
C7A—C8A	1.43 (3)	C28—H28B	0.9900
C7A—H7A	0.9500	C29—H29A	0.9900
C8A—C9	1.41 (3)	C29—H29B	0.9900
C8A—H8A	0.9500

C13ⁱ—Sc1—C13	70.83 (16)	C6A—C5A—C4	116.7 (6)
C13ⁱ—Sc1—C3ⁱ	119.60 (11)	C6A—C5A—H5A	121.7
C13—Sc1—C3ⁱ	145.34 (10)	C4—C5A—H5A	121.7
C13ⁱ—Sc1—C3	145.34 (10)	C5A—C6A—C7A	121.7 (7)
C13—Sc1—C3	119.60 (11)	C5A—C6A—H6A	119.1
C3ⁱ—Sc1—C3	32.93 (13)	C7A—C6A—H6A	119.1
C13ⁱ—Sc1—C2ⁱ	91.39 (11)	C6A—C7A—C8A	118.8 (13)
C13—Sc1—C2ⁱ	123.71 (10)	C6A—C7A—H7A	120.6
C3ⁱ—Sc1—C2ⁱ	33.06 (9)	C8A—C7A—H7A	120.6
C3—Sc1—C2ⁱ	54.66 (9)	C9—C8A—C7A	124.7 (18)
C13ⁱ—Sc1—C2	123.71 (10)	C9—C8A—H8A	117.6
C13—Sc1—C2	91.39 (11)	C7A—C8A—H8A	117.6
C3ⁱ—Sc1—C2	54.66 (9)	C4—C5B—C6B	125.8 (7)
C3—Sc1—C2	33.06 (9)	C4—C5B—H5B	117.1
C2ⁱ—Sc1—C2	54.50 (12)	C6B—C5B—H5B	117.1
C13ⁱ—Sc1—C1	94.07 (10)	C7B—C6B—C5B	119.0 (7)
C13—Sc1—C1	94.07 (10)	C7B—C6B—H6B	120.5
C3ⁱ—Sc1—C1	54.17 (10)	C5B—C6B—H6B	120.5
C3—Sc1—C1	54.17 (10)	C8B—C7B—C6B	120.1 (14)
C2ⁱ—Sc1—C1	32.57 (7)	C8B—C7B—H7B	119.9
C2—Sc1—C1	32.57 (7)	C6B—C7B—H7B	119.9
C13ⁱ—Sc1—C20	94.09 (10)	C7B—C8B—C9	116.2 (17)
C13—Sc1—C20	129.76 (11)	C7B—C8B—H8B	121.9
C3ⁱ—Sc1—C20	84.20 (9)	C9—C8B—H8B	121.9
C3—Sc1—C20	100.19 (9)	C4—C9—C8A	114.3 (10)
C2ⁱ—Sc1—C20	103.62 (9)	C4—C9—C8B	128.1 (12)
C2—Sc1—C20	133.20 (9)	C4—C9—H9A	122.9
C1—Sc1—C20	135.54 (9)	C8A—C9—H9A	122.9
C13ⁱ—Sc1—C20ⁱ	129.76 (11)	C10ⁱ—C10—C11	120.6 (3)
C13—Sc1—C20ⁱ	94.09 (10)	C10ⁱ—C10—H10	119.7
C3ⁱ—Sc1—C20ⁱ	100.19 (9)	C11—C10—H10	119.7
C3—Sc1—C20ⁱ	84.20 (9)	C10—C11—C12	121.0 (4)
C2ⁱ—Sc1—C20ⁱ	133.19 (9)	C10—C11—K1	96.0 (2)
C2—Sc1—C20ⁱ	103.62 (9)	C12—C11—K1	61.35 (16)
C1—Sc1—C20ⁱ	135.54 (9)	C10—C11—H11	119.2
C20—Sc1—C20ⁱ	58.72 (13)	C12—C11—H11	119.2
C13ⁱ—Sc1—C21	124.11 (10)	K1—C11—H11	119.2
C13—Sc1—C21	124.11 (10)	C11—C12—C12ⁱ	118.4 (3)
C3ⁱ—Sc1—C21	79.59 (10)	C11—C12—C13	125.1 (4)
C3—Sc1—C21	79.59 (10)	C12ⁱ—C12—C13	116.48 (18)
C2ⁱ—Sc1—C21	110.29 (9)	C11—C12—Sc1	131.5 (2)
C2—Sc1—C21	110.29 (9)	C12ⁱ—C12—Sc1	74.16 (8)
C1—Sc1—C21	131.52 (12)	C13—C12—Sc1	63.10 (15)
C20—Sc1—C21	32.05 (7)	C11—C12—K1	94.37 (19)
C20ⁱ—Sc1—C21	32.04 (7)	C12ⁱ—C12—K1	76.33 (7)
C13ⁱ—Sc1—C12	58.78 (11)	C13—C12—K1	100.66 (17)
C13—Sc1—C12	33.42 (11)	Sc1—C12—K1	133.33 (12)
C3ⁱ—Sc1—C12	177.74 (9)	C12—C13—C14	115.2 (3)
C3—Sc1—C12	147.62 (10)	C12—C13—Sc1	83.48 (17)
C2ⁱ—Sc1—C12	144.71 (9)	C14—C13—Sc1	94.77 (18)
C2—Sc1—C12	124.49 (10)	C12—C13—H13	118.5
C1—Sc1—C12	123.83 (11)	C14—C13—H13	118.5
C20—Sc1—C12	97.40 (10)	Sc1—C13—H13	118.5
C20ⁱ—Sc1—C12	82.02 (9)	C15—C14—C14ⁱ	118.8 (2)
C21—Sc1—C12	102.61 (10)	C15—C14—C13	124.9 (3)
C13ⁱ—Sc1—C12ⁱ	33.42 (11)	C14ⁱ—C14—C13	116.21 (17)
C13—Sc1—C12ⁱ	58.78 (11)	C15—C14—Sc1	139.6 (2)
C3ⁱ—Sc1—C12ⁱ	147.62 (10)	C14ⁱ—C14—Sc1	75.71 (6)
C3—Sc1—C12ⁱ	177.74 (9)	C13—C14—Sc1	54.49 (14)
C2ⁱ—Sc1—C12ⁱ	124.49 (10)	C15—C14—K1	109.1 (2)
C2—Sc1—C12ⁱ	144.71 (9)	C14ⁱ—C14—K1	77.97 (5)
C1—Sc1—C12ⁱ	123.83 (11)	C13—C14—K1	84.75 (18)
C20—Sc1—C12ⁱ	82.02 (9)	Sc1—C14—K1	110.82 (10)
C20ⁱ—Sc1—C12ⁱ	97.40 (10)	C16—C15—C14	121.2 (4)
C21—Sc1—C12ⁱ	102.61 (10)	C16—C15—H15	119.4
C12—Sc1—C12ⁱ	31.68 (15)	C14—C15—H15	119.4
C13ⁱ—Sc1—C14ⁱ	30.74 (10)	C16ⁱ—C16—C15	120.0 (2)
C13—Sc1—C14ⁱ	55.01 (10)	C16ⁱ—C16—H16	120.0
C3ⁱ—Sc1—C14ⁱ	115.43 (9)	C15—C16—H16	120.0
C3—Sc1—C14ⁱ	124.70 (9)	C18—C19—C19ⁱⁱⁱ	122.4 (3)
C2ⁱ—Sc1—C14ⁱ	82.36 (9)	C18—C19—C20	118.0 (3)
C2—Sc1—C14ⁱ	95.34 (9)	C19ⁱⁱⁱ—C19—C20	119.62 (15)
C1—Sc1—C14ⁱ	70.76 (10)	C19ⁱⁱⁱ—C19—H19	120.2
C20—Sc1—C14ⁱ	124.76 (9)	C20—C19—H19	120.2
C20ⁱ—Sc1—C14ⁱ	144.30 (9)	C18—C17—C17ⁱⁱⁱ	120.2 (3)
C21—Sc1—C14ⁱ	154.27 (9)	C18—C17—C17^vi	155.1 (4)
C12—Sc1—C14ⁱ	62.35 (9)	C17ⁱⁱⁱ—C17—C17^vi	70.7 (4)
C12ⁱ—Sc1—C14ⁱ	53.22 (9)	C18—C17—C17^vii	157.0 (4)
C13ⁱ—Sc1—C14	55.01 (10)	C17ⁱⁱⁱ—C17—C17^vii	62.1 (4)
C13—Sc1—C14	30.74 (10)	C17^vi—C17—C17^vii	47.2 (4)
C3ⁱ—Sc1—C14	124.70 (9)	C18—C17—H17	119.0
C3—Sc1—C14	115.43 (9)	C17ⁱⁱⁱ—C17—H17	120.8
C2ⁱ—Sc1—C14	95.34 (9)	C17^vi—C17—H17	55.6
C2—Sc1—C14	82.36 (9)	C17^vii—C17—H17	63.7
C1—Sc1—C14	70.76 (10)	C19—C18—C17	117.3 (5)
C20—Sc1—C14	144.30 (9)	C19—C18—H18	121.3
C20ⁱ—Sc1—C14	124.76 (9)	C17—C18—H18	121.3
C21—Sc1—C14	154.27 (9)	C21—C20—C19	121.7 (2)
C12—Sc1—C14	53.22 (9)	C21—C20—Sc1	76.25 (18)
C12ⁱ—Sc1—C14	62.35 (9)	C19—C20—Sc1	127.26 (18)
C14ⁱ—Sc1—C14	28.57 (13)	C21—C20—H20	119.2
O1—K1—O1ⁱ	107.90 (14)	C19—C20—H20	119.2
O1—K1—C12	125.38 (9)	Sc1—C20—H20	67.8
O1ⁱ—K1—C12	101.34 (9)	C20ⁱ—C21—C20	122.6 (3)
O1—K1—C12ⁱ	101.34 (9)	C20ⁱ—C21—C21^iv	118.41 (17)
O1ⁱ—K1—C12ⁱ	125.38 (9)	C20—C21—C21^iv	118.41 (17)
C12—K1—C12ⁱ	27.35 (13)	C20ⁱ—C21—Sc1	71.71 (17)
O1—K1—C1ⁱⁱ	106.26 (8)	C20—C21—Sc1	71.70 (17)
O1ⁱ—K1—C1ⁱⁱ	106.26 (8)	C21^iv—C21—Sc1	123.3 (3)
C12—K1—C1ⁱⁱ	108.33 (9)	C25A—O1—C22A	110.0 (4)
C12ⁱ—K1—C1ⁱⁱ	108.33 (9)	C25B—O1—C22B	109.2 (7)
O1—K1—C2ⁱⁱ	115.04 (8)	C25A—O1—K1	130.4 (3)
O1ⁱ—K1—C2ⁱⁱ	79.89 (9)	C25B—O1—K1	116.4 (8)
C12—K1—C2ⁱⁱ	114.82 (8)	C22A—O1—K1	119.2 (3)
C12ⁱ—K1—C2ⁱⁱ	126.50 (9)	C22B—O1—K1	133.6 (8)
C1ⁱⁱ—K1—C2ⁱⁱ	26.38 (6)	O1—C22A—C23A	105.1 (4)
O1—K1—C2^v	79.89 (9)	O1—C22A—K1	40.3 (3)
O1ⁱ—K1—C2^v	115.04 (8)	C23A—C22A—K1	141.3 (5)
C12—K1—C2^v	126.50 (9)	O1—C22A—H22A	110.7
C12ⁱ—K1—C2^v	114.82 (8)	C23A—C22A—H22A	110.7
C1ⁱⁱ—K1—C2^v	26.38 (6)	K1—C22A—H22A	78.4
C2ⁱⁱ—K1—C2^v	43.47 (10)	O1—C22A—H22B	110.7
O1—K1—C3ⁱⁱ	93.03 (8)	C23A—C22A—H22B	110.7
O1ⁱ—K1—C3ⁱⁱ	72.06 (8)	K1—C22A—H22B	100.6
C12—K1—C3ⁱⁱ	140.24 (8)	H22A—C22A—H22B	108.8
C12ⁱ—K1—C3ⁱⁱ	150.95 (9)	C24A—C23A—C22A	104.9 (4)
C1ⁱⁱ—K1—C3ⁱⁱ	42.88 (8)	C24A—C23A—H23A	110.8
C2ⁱⁱ—K1—C3ⁱⁱ	26.25 (7)	C22A—C23A—H23A	110.8
C2^v—K1—C3ⁱⁱ	42.98 (7)	C24A—C23A—H23B	110.8
O1—K1—C3^v	72.06 (8)	C22A—C23A—H23B	110.8
O1ⁱ—K1—C3^v	93.03 (8)	H23A—C23A—H23B	108.8
C12—K1—C3^v	150.95 (9)	C25A—C24A—C23A	106.6 (4)
C12ⁱ—K1—C3^v	140.24 (8)	C25A—C24A—H24A	110.4
C1ⁱⁱ—K1—C3^v	42.88 (8)	C23A—C24A—H24A	110.4
C2ⁱⁱ—K1—C3^v	42.98 (7)	C25A—C24A—H24B	110.4
C2^v—K1—C3^v	26.25 (7)	C23A—C24A—H24B	110.4
C3ⁱⁱ—K1—C3^v	25.78 (10)	H24A—C24A—H24B	108.6
O1—K1—C14ⁱ	78.43 (8)	O1—C25A—C24A	106.3 (4)
O1ⁱ—K1—C14ⁱ	97.83 (9)	O1—C25A—H25A	110.5
C12—K1—C14ⁱ	52.27 (8)	C24A—C25A—H25A	110.5
C12ⁱ—K1—C14ⁱ	44.72 (8)	O1—C25A—H25B	110.5
C1ⁱⁱ—K1—C14ⁱ	152.24 (8)	C24A—C25A—H25B	110.5
C2ⁱⁱ—K1—C14ⁱ	166.45 (7)	H25A—C25A—H25B	108.7
C2^v—K1—C14ⁱ	144.87 (7)	O1—C22B—C23B	102.8 (7)
C3ⁱⁱ—K1—C14ⁱ	164.31 (8)	O1—C22B—H22C	111.2
C3^v—K1—C14ⁱ	150.43 (7)	C23B—C22B—H22C	111.2
O1—K1—C14	97.84 (9)	O1—C22B—H22D	111.2
O1ⁱ—K1—C14	78.43 (8)	C23B—C22B—H22D	111.2
C12—K1—C14	44.72 (8)	H22C—C22B—H22D	109.1
C12ⁱ—K1—C14	52.27 (8)	C24B—C23B—C22B	102.8 (6)
C1ⁱⁱ—K1—C14	152.24 (8)	C24B—C23B—H23C	111.2
C2ⁱⁱ—K1—C14	144.87 (7)	C22B—C23B—H23C	111.2
C2^v—K1—C14	166.45 (7)	C24B—C23B—H23D	111.2
C3ⁱⁱ—K1—C14	150.43 (7)	C22B—C23B—H23D	111.2
C3^v—K1—C14	164.31 (8)	H23C—C23B—H23D	109.1
C14ⁱ—K1—C14	24.05 (11)	C25B—C24B—C23B	105.7 (5)
O1—K1—C11	144.95 (10)	C25B—C24B—H24C	110.6
O1ⁱ—K1—C11	99.52 (10)	C23B—C24B—H24C	110.6
C12—K1—C11	24.28 (8)	C25B—C24B—H24D	110.6
C12ⁱ—K1—C11	43.90 (9)	C23B—C24B—H24D	110.6
C1ⁱⁱ—K1—C11	85.91 (9)	H24C—C24B—H24D	108.7
C2ⁱⁱ—K1—C11	90.59 (8)	O1—C25B—C24B	106.8 (5)
C2^v—K1—C11	108.03 (9)	O1—C25B—K1	42.4 (6)
C3ⁱⁱ—K1—C11	116.35 (8)	C24B—C25B—K1	140.7 (12)
C3^v—K1—C11	128.62 (8)	O1—C25B—H25C	110.4
C14ⁱ—K1—C11	76.55 (8)	C24B—C25B—H25C	110.4
C14—K1—C11	66.36 (8)	K1—C25B—H25C	104.7
O1—K1—C11ⁱ	99.52 (10)	O1—C25B—H25D	110.4
O1ⁱ—K1—C11ⁱ	144.95 (10)	C24B—C25B—H25D	110.4
C12—K1—C11ⁱ	43.90 (9)	K1—C25B—H25D	73.2
C12ⁱ—K1—C11ⁱ	24.28 (8)	H25C—C25B—H25D	108.6
C1ⁱⁱ—K1—C11ⁱ	85.91 (9)	C26—O2—C29	85.7 (19)
C2ⁱⁱ—K1—C11ⁱ	108.03 (9)	C27—C26—O2	108 (2)
C2^v—K1—C11ⁱ	90.59 (8)	C27—C26—C29	62.3 (19)
C3ⁱⁱ—K1—C11ⁱ	128.62 (8)	O2—C26—C29	47.4 (10)
C3^v—K1—C11ⁱ	116.35 (8)	C27—C26—H26A	110.2
C14ⁱ—K1—C11ⁱ	66.36 (8)	O2—C26—H26A	110.2
C14—K1—C11ⁱ	76.55 (8)	C29—C26—H26A	112.9
C11—K1—C11ⁱ	47.65 (16)	C27—C26—H26B	110.2
C2—C1—C2ⁱ	109.2 (3)	O2—C26—H26B	110.2
C2—C1—Sc1	73.32 (17)	C29—C26—H26B	137.9
C2ⁱ—C1—Sc1	73.32 (17)	H26A—C26—H26B	108.5
C2—C1—K1^viii	77.86 (19)	C28—C27—C26	120 (3)
C2ⁱ—C1—K1^viii	77.86 (19)	C28—C27—C29	45.6 (16)
Sc1—C1—K1^viii	129.04 (14)	C26—C27—C29	79 (2)
C2—C1—H1	125.2	C28—C27—H27A	107.2
C2ⁱ—C1—H1	125.2	C26—C27—H27A	107.2
Sc1—C1—H1	125.2	C29—C27—H27A	106.5
K1^viii—C1—H1	105.7	C28—C27—H27B	107.2
C1—C2—C3	106.9 (2)	C26—C27—H27B	107.2
C1—C2—C4	127.2 (3)	C29—C27—H27B	142.4
C3—C2—C4	125.8 (3)	H27A—C27—H27B	106.9
C1—C2—Sc1	74.11 (18)	C27—C28—C29	89 (3)
C3—C2—Sc1	71.86 (15)	C27—C28—H28A	113.8
C4—C2—Sc1	121.76 (19)	C29—C28—H28A	113.8
C1—C2—K1^viii	75.77 (18)	C27—C28—H28B	113.8
C3—C2—K1^viii	78.15 (16)	C29—C28—H28B	113.8
C4—C2—K1^viii	109.93 (18)	H28A—C28—H28B	111.0
Sc1—C2—K1^viii	128.30 (10)	C28—C29—O2	120 (3)
C3ⁱ—C3—C2	108.50 (15)	C28—C29—C27	45.5 (17)
C3ⁱ—C3—Sc1	73.53 (7)	O2—C29—C27	84.7 (18)
C2—C3—Sc1	75.08 (16)	C28—C29—C26	83 (2)
C3ⁱ—C3—K1^viii	77.11 (5)	O2—C29—C26	46.9 (10)
C2—C3—K1^viii	75.60 (15)	C27—C29—C26	39.2 (11)
Sc1—C3—K1^viii	128.61 (10)	C28—C29—H29A	107.2
C3ⁱ—C3—H3	125.4	O2—C29—H29A	107.2
C2—C3—H3	125.4	C27—C29—H29A	150.3
Sc1—C3—H3	125.4	C26—C29—H29A	150.7
K1^viii—C3—H3	106.0	C28—C29—H29B	107.2
C5B—C4—C9	109.8 (4)	O2—C29—H29B	107.2
C5B—C4—C2	127.8 (4)	C27—C29—H29B	94.8
C9—C4—C2	121.2 (3)	C26—C29—H29B	95.8
C9—C4—C5A	123.0 (4)	H29A—C29—H29B	106.8
C2—C4—C5A	113.7 (4)

C2ⁱ—C1—C2—C3	0.2 (4)	C11—C12—C13—Sc1	−123.5 (3)
Sc1—C1—C2—C3	−64.85 (19)	C12ⁱ—C12—C13—Sc1	53.51 (12)
K1^viii—C1—C2—C3	72.63 (19)	K1—C12—C13—Sc1	133.43 (11)
C2ⁱ—C1—C2—C4	−176.80 (19)	C12—C13—C14—C15	−145.0 (3)
Sc1—C1—C2—C4	118.1 (3)	Sc1—C13—C14—C15	130.0 (3)
K1^viii—C1—C2—C4	−104.4 (3)	C12—C13—C14—C14ⁱ	38.6 (3)
C2ⁱ—C1—C2—Sc1	65.1 (3)	Sc1—C13—C14—C14ⁱ	−46.43 (16)
K1^viii—C1—C2—Sc1	137.48 (8)	C12—C13—C14—Sc1	85.0 (2)
C2ⁱ—C1—C2—K1^viii	−72.4 (3)	C12—C13—C14—K1	−35.2 (2)
Sc1—C1—C2—K1^viii	−137.48 (8)	Sc1—C13—C14—K1	−120.26 (11)
C1—C2—C3—C3ⁱ	−0.1 (2)	C14ⁱ—C14—C15—C16	1.9 (4)
C4—C2—C3—C3ⁱ	177.0 (2)	C13—C14—C15—C16	−174.4 (3)
Sc1—C2—C3—C3ⁱ	−66.52 (7)	Sc1—C14—C15—C16	−100.2 (4)
K1^viii—C2—C3—C3ⁱ	70.80 (7)	K1—C14—C15—C16	88.4 (4)
C1—C2—C3—Sc1	66.4 (2)	C14—C15—C16—C16ⁱ	−1.9 (4)
C4—C2—C3—Sc1	−116.5 (3)	C19ⁱⁱⁱ—C19—C18—C17	3.4 (7)
K1^viii—C2—C3—Sc1	137.32 (8)	C20—C19—C18—C17	−178.0 (4)
C1—C2—C3—K1^viii	−70.9 (2)	C17ⁱⁱⁱ—C17—C18—C19	−0.2 (9)
C4—C2—C3—K1^viii	106.2 (3)	C17^vi—C17—C18—C19	−110.4 (12)
Sc1—C2—C3—K1^viii	−137.32 (8)	C17^vii—C17—C18—C19	88.9 (13)
C1—C2—C4—C5B	−145.3 (6)	C18—C19—C20—C21	−174.5 (4)
C3—C2—C4—C5B	38.2 (7)	C19ⁱⁱⁱ—C19—C20—C21	4.2 (5)
Sc1—C2—C4—C5B	−51.5 (6)	C18—C19—C20—Sc1	88.7 (4)
K1^viii—C2—C4—C5B	127.7 (5)	C19ⁱⁱⁱ—C19—C20—Sc1	−92.6 (3)
C1—C2—C4—C9	21.3 (5)	C19—C20—C21—C20ⁱ	−178.4 (2)
C3—C2—C4—C9	−155.3 (3)	Sc1—C20—C21—C20ⁱ	−52.8 (3)
Sc1—C2—C4—C9	115.1 (3)	C19—C20—C21—C21^iv	−7.0 (5)
K1^viii—C2—C4—C9	−65.7 (4)	Sc1—C20—C21—C21^iv	118.6 (4)
C1—C2—C4—C5A	−174.7 (4)	C19—C20—C21—Sc1	−125.5 (3)
C3—C2—C4—C5A	8.8 (5)	C25A—O1—C22A—C23A	−27.5 (10)
Sc1—C2—C4—C5A	−80.9 (4)	K1—O1—C22A—C23A	158.5 (5)
K1^viii—C2—C4—C5A	98.3 (4)	C25A—O1—C22A—K1	174.0 (8)
C9—C4—C5A—C6A	−9.7 (9)	O1—C22A—C23A—C24A	18.4 (10)
C2—C4—C5A—C6A	−173.4 (6)	K1—C22A—C23A—C24A	40.7 (12)
C4—C5A—C6A—C7A	5.9 (12)	C22A—C23A—C24A—C25A	−4.0 (11)
C5A—C6A—C7A—C8A	1.9 (19)	C22A—O1—C25A—C24A	25.0 (10)
C6A—C7A—C8A—C9	−7 (3)	K1—O1—C25A—C24A	−161.8 (5)
C9—C4—C5B—C6B	10.8 (9)	C23A—C24A—C25A—O1	−12.0 (11)
C2—C4—C5B—C6B	178.6 (6)	C25B—O1—C22B—C23B	−35 (2)
C4—C5B—C6B—C7B	−8.7 (13)	K1—O1—C22B—C23B	134.7 (10)
C5B—C6B—C7B—C8B	−1.9 (19)	O1—C22B—C23B—C24B	33.8 (18)
C6B—C7B—C8B—C9	8 (3)	C22B—C23B—C24B—C25B	−22 (2)
C2—C4—C9—C8A	167.2 (13)	C22B—O1—C25B—C24B	21 (3)
C5A—C4—C9—C8A	4.7 (14)	K1—O1—C25B—C24B	−150.3 (15)
C5B—C4—C9—C8B	−3.9 (14)	C22B—O1—C25B—K1	171.4 (17)
C2—C4—C9—C8B	−172.7 (13)	C23B—C24B—C25B—O1	2 (3)
C7A—C8A—C9—C4	4 (3)	C23B—C24B—C25B—K1	−30 (3)
C7B—C8B—C9—C4	−5 (3)	C29—O2—C26—C27	−17 (2)
C10ⁱ—C10—C11—C12	2.3 (4)	O2—C26—C27—C28	−5 (4)
C10ⁱ—C10—C11—K1	−57.75 (16)	C29—C26—C27—C28	−19 (3)
C10—C11—C12—C12ⁱ	−2.2 (4)	O2—C26—C27—C29	14 (2)
K1—C11—C12—C12ⁱ	76.81 (11)	C26—C27—C28—C29	26 (4)
C10—C11—C12—C13	174.7 (3)	C27—C28—C29—O2	−43 (4)
K1—C11—C12—C13	−106.3 (3)	C27—C28—C29—C26	−14 (2)
C10—C11—C12—Sc1	91.4 (4)	C26—O2—C29—C28	41 (4)
K1—C11—C12—Sc1	170.4 (4)	C26—O2—C29—C27	11.6 (16)
C10—C11—C12—K1	−79.0 (3)	C26—C27—C29—C28	−157 (4)
C11—C12—C13—C14	144.3 (3)	C28—C27—C29—O2	144 (4)
C12ⁱ—C12—C13—C14	−38.7 (3)	C26—C27—C29—O2	−13 (2)
Sc1—C12—C13—C14	−92.2 (2)	C28—C27—C29—C26	157 (4)
K1—C12—C13—C14	41.2 (3)

Symmetry codes: (i) x, y, −z+1; (ii) x−1/2, −y+1/2, z; (iii) −x+1, −y, z; (iv) −x+1, −y, −z+1; (v) x−1/2, −y+1/2, −z+1; (vi) x, −y, −z+3/2; (vii) −x+1, y, −z+3/2; (viii) x+1/2, −y+1/2, z.

The ¹³C NMR signals for the [Ln(C₂Ph₄)₂]^- anions (Ln = Y, Lu and Sc) in THF-d⁸ at room temperature top

Data for K[Y(C₂Ph₄)₂] and K[Lu(C₂Ph₄₂] are taken from the literature and its supporting information files (Roitershtein et al., 1998, 2004).

C atoms	K[Y(C₂Ph₄)₂]	K[Lu(C₂Ph₄)₂]	(1a)	(2a)
C₌	88.3	86.8	86.1	86.2
C-1	120.1	120.6	118.6	118.6
C-2	131.2	133.2	129.7	129.8
C-3	111.5	112.6	112.0	112.1
C-4	138.9	141.5	137.4	137.4
C-5	99.6	98.1	100.5	100.5
C-6	139.0	141.1	137.8	137.8
C-ortho	129.2	130.4	128.1	128.1
C-meta	127.7	128.5	125.5	125.5
C-para	120.9	122.1	119.4	119.5
C-ipso(Ph)	145.9	146.6	144.3	144.3

Table 6 LMCT absorbance bands for tetraphenylethylenide complexes in THF top

Δλ_max is a short wavelength shift of a LMCT band with respect to that of M₂[C₂Ph₄] (M = Na and K).

1	Na₂[C₂Ph₄] and K₂[C₂Ph₄]	485	–	Roberts & Szwarc (1965)
2	Na₂[Yb(C₂Ph₄)₂]	365, 475	–*	Minyaev et al. (2007)
3	K₂[Yb(C₂Ph₄)₂]	370, 495	–*	Minyaev et al. (2007)
4	Na[Y(C₂Ph₄)₂]	405	80	Roitershtein et al. (1998)
5	Na[Lu(C₂Ph₄)₂]	395	90	Roitershtein et al. (2004)
6	K[Lu(C₂Ph₄)₂]	397	88	Roitershtein et al. (2004)
7	Na[Sc(C₂Ph₄)₂], (1a)	392	93	This work
8	K[Sc(C₂Ph₄)₂], (2a)	391	94	This work
9	(1,3-TMS₂C₅H₃)Lu(C₂Ph₄)	421	64	Unpublished results
10	(C₅H₅)Lu(C₂Ph₄)	410	75	Roitershtein et al. (2004)
11	(1,3-Ph₂C₅H₃)Lu(C₂Ph₄)	390	95	Roitershtein, Minyaev et al. (2007)
12	(1,3-Ph₂C₅H₃)Sc(C₂Ph₄), (5a)	382	103	This work

Note: (*) The λ_max values of labile complexes M₂[Yb(C₂Ph₄] are likely due to superposition of λmax for M₂[Yb(C₂Ph₄)₂] and M₂[(C₂Ph₄)] because of existing dynamic equilibrium in solution (Minyaev et al., 2007): M₂[Yb(C₂Ph₄)₂] = [Yb(C₂Ph₄)(THF)₄] + M₂[C₂Ph₄].

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Scandium complexes with the tetra­phenyl­ethyl­ene and anthracene dianions

Supporting information

Scandium complexes with the tetraphenylethylene and anthracene dianions