Bis(penta­methyl­cyclo­penta­dien­yl)[(trimethyl­silyl)meth­yl]scandium(III)

The geometric features of the title compound, [Sc(C₅Me₅)₂(C₄H₁₁Si)], are similar to those found in related monomeric organometallic scandium compounds. It is of inter­est with respect to related systems which have achieved catalytic metathesis of olefins with methane.

Key indicators

• Single-crystal X-ray study
• T = 104 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.037
• wR factor = 0.103
• Data-to-parameter ratio = 17.6

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.94
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        131
            C1  -C3  -SC1 -C19   119.10  0.80   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        132
            C5  -C3  -SC1 -C19     4.40  0.90   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        133
            C4  -C3  -SC1 -C19  -117.00  0.80   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        184
            C11 -C19 -SC1 -C3     96.00  0.80   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        185
            C17 -C19 -SC1 -C3    -19.20  0.90   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        186
            C20 -C19 -SC1 -C3   -140.50  0.80   1.555   1.555   1.555   1.555

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.937
            Tmax scaled      0.937 Tmin scaled      0.862

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

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

---

Computing details

Data collection: SMART (Bruker, 2005); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT; program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.

Bis(pentamethylcyclopentadienyl)[(trimethylsilyl)methyl]scandium(III)

Crystal data

[Sc(C10H15)2(C4H11Si)]	F(000) = 880
Mr = 402.62	Dx = 1.115 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 4818 reflections
a = 14.7186 (15) Å	θ = 3.3–26.4°
b = 11.1667 (11) Å	µ = 0.36 mm^−1
c = 15.2229 (15) Å	T = 104 K
β = 106.493 (1)°	Plate, colorless
V = 2399.1 (4) Å^3	0.33 × 0.19 × 0.18 mm
Z = 4

Data collection

Siemens SMART CCD diffractometer	4353 independent reflections
Radiation source: fine-focus sealed tube	3619 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.018
Detector resolution: 83.23 pixels mm^-1	θmax = 25.4°, θmin = 3.3°
ω scans	h = −15→17
Absorption correction: multi-scan (SADABS; Bruker, 2005)	k = −8→13
Tmin = 0.92, Tmax = 1.00	l = −18→18
10986 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.037	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.103	H-atom parameters constrained
S = 1.08	w = 1/[σ^2(Fo^2) + (0.0597P)^2 + 0.888P] where P = (Fo^2 + 2Fc^2)/3
4353 reflections	(Δ/σ)max = 0.018
248 parameters	Δρmax = 0.35 e Å^−3
0 restraints	Δρmin = −0.29 e Å^−3

Special details

Experimental. ¹H NMR (benzene-d₆, 400 MHz): δ 1.86 (s, 30 H), 0.42 (s, 2 H), 0.37 (s, 9 H).

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

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq
C1	0.19148 (13)	−0.00287 (17)	0.50163 (12)	0.0220 (4)
C2	0.19899 (16)	−0.12446 (19)	0.54558 (14)	0.0332 (5)
H2A	0.2632	−0.1559	0.5549	0.050*
H2B	0.1532	−0.1789	0.5057	0.050*
H2C	0.1855	−0.1179	0.6048	0.050*
C3	0.25651 (13)	0.09229 (18)	0.52862 (12)	0.0223 (4)
C4	0.35164 (14)	0.0880 (2)	0.59955 (13)	0.0326 (5)
H4A	0.4017	0.1039	0.5702	0.049*
H4B	0.3612	0.0085	0.6280	0.049*
H4C	0.3539	0.1487	0.6466	0.049*
C5	0.21557 (13)	0.19669 (17)	0.48043 (12)	0.0230 (4)
C6	0.25857 (16)	0.31956 (19)	0.49936 (14)	0.0342 (5)
H6A	0.2668	0.3404	0.5637	0.051*
H6B	0.2166	0.3781	0.4598	0.051*
H6C	0.3203	0.3203	0.4869	0.051*
C7	0.12494 (13)	0.16564 (17)	0.42299 (12)	0.0227 (4)
C8	0.04720 (16)	0.2516 (2)	0.37564 (15)	0.0358 (5)
H8A	0.0188	0.2254	0.3123	0.054*
H8B	0.0738	0.3320	0.3757	0.054*
H8C	−0.0015	0.2531	0.4082	0.054*
C9	0.11112 (13)	0.04172 (17)	0.43373 (13)	0.0234 (4)
C10	0.02248 (14)	−0.0274 (2)	0.38688 (15)	0.0345 (5)
H10A	−0.0182	−0.0327	0.4277	0.052*
H10B	0.0397	−0.1081	0.3721	0.052*
H10C	−0.0116	0.0139	0.3303	0.052*
C11	0.32722 (13)	0.05978 (16)	0.24156 (12)	0.0194 (4)
C12	0.41257 (13)	−0.01012 (18)	0.23678 (13)	0.0248 (4)
H12A	0.4266	0.0073	0.1789	0.037*
H12B	0.4000	−0.0959	0.2402	0.037*
H12C	0.4670	0.0125	0.2881	0.037*
C13	0.32858 (12)	0.17712 (16)	0.27763 (11)	0.0202 (4)
C14	0.41661 (14)	0.24392 (18)	0.32989 (13)	0.0278 (4)
H14A	0.4549	0.2630	0.2886	0.042*
H14B	0.4536	0.1938	0.3803	0.042*
H14C	0.3984	0.3182	0.3547	0.042*
C15	0.23403 (13)	0.22105 (17)	0.25332 (12)	0.0213 (4)
C16	0.20612 (15)	0.34975 (17)	0.25967 (14)	0.0286 (4)
H16A	0.2520	0.3884	0.3114	0.043*
H16B	0.1429	0.3531	0.2690	0.043*
H16C	0.2052	0.3915	0.2028	0.043*
C17	0.17380 (12)	0.12826 (17)	0.20632 (12)	0.0212 (4)
C18	0.06935 (13)	0.1378 (2)	0.15701 (14)	0.0318 (5)
H18A	0.0606	0.1427	0.0908	0.048*
H18B	0.0434	0.2099	0.1776	0.048*
H18C	0.0364	0.0671	0.1706	0.048*
C19	0.23141 (13)	0.02893 (17)	0.19920 (11)	0.0197 (4)
C20	0.19606 (14)	−0.08351 (18)	0.14581 (13)	0.0274 (4)
H20A	0.1359	−0.1078	0.1561	0.041*
H20B	0.2429	−0.1475	0.1662	0.041*
H20C	0.1864	−0.0684	0.0804	0.041*
C21	0.34351 (13)	−0.10733 (17)	0.41195 (12)	0.0221 (4)
H21A	0.4009	−0.0883	0.3931	0.027*
H21B	0.3631	−0.1031	0.4797	0.027*
C22	0.37116 (16)	−0.36611 (19)	0.48853 (14)	0.0340 (5)
H22A	0.4405	−0.3606	0.5073	0.051*
H22B	0.3521	−0.4494	0.4732	0.051*
H22C	0.3468	−0.3392	0.5388	0.051*
C23	0.19135 (14)	−0.3072 (2)	0.33917 (15)	0.0364 (5)
H23A	0.1601	−0.2959	0.3875	0.055*
H23B	0.1848	−0.3909	0.3189	0.055*
H23C	0.1618	−0.2549	0.2872	0.055*
C24	0.37993 (15)	−0.32624 (18)	0.29862 (14)	0.0327 (5)
H24A	0.3505	−0.2890	0.2390	0.049*
H24B	0.3722	−0.4133	0.2933	0.049*
H24C	0.4476	−0.3064	0.3185	0.049*
Si1	0.32146 (4)	−0.26848 (5)	0.38526 (3)	0.02230 (14)
Sc1	0.24613 (2)	0.05320 (3)	0.36580 (2)	0.01649 (12)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0276 (10)	0.0231 (10)	0.0199 (9)	0.0010 (8)	0.0142 (8)	0.0006 (8)
C2	0.0459 (13)	0.0281 (11)	0.0331 (11)	0.0045 (10)	0.0234 (10)	0.0088 (9)
C3	0.0235 (9)	0.0285 (10)	0.0167 (8)	0.0008 (8)	0.0086 (7)	−0.0035 (8)
C4	0.0294 (11)	0.0473 (13)	0.0192 (9)	0.0026 (10)	0.0036 (8)	−0.0048 (9)
C5	0.0277 (10)	0.0226 (10)	0.0224 (9)	−0.0016 (8)	0.0130 (8)	−0.0049 (8)
C6	0.0459 (13)	0.0252 (11)	0.0355 (11)	−0.0089 (10)	0.0184 (10)	−0.0113 (9)
C7	0.0240 (9)	0.0237 (10)	0.0226 (9)	0.0051 (8)	0.0105 (8)	0.0002 (8)
C8	0.0321 (11)	0.0418 (13)	0.0363 (11)	0.0161 (10)	0.0143 (9)	0.0055 (10)
C9	0.0214 (9)	0.0280 (11)	0.0241 (9)	−0.0013 (8)	0.0117 (8)	−0.0043 (8)
C10	0.0260 (11)	0.0414 (13)	0.0385 (12)	−0.0098 (9)	0.0130 (9)	−0.0118 (10)
C11	0.0214 (9)	0.0226 (10)	0.0154 (8)	−0.0002 (7)	0.0072 (7)	0.0036 (7)
C12	0.0237 (10)	0.0277 (10)	0.0257 (9)	0.0014 (8)	0.0115 (8)	0.0014 (8)
C13	0.0221 (9)	0.0215 (10)	0.0180 (8)	−0.0024 (7)	0.0072 (7)	0.0031 (7)
C14	0.0269 (10)	0.0286 (11)	0.0275 (10)	−0.0061 (8)	0.0070 (8)	−0.0012 (8)
C15	0.0265 (10)	0.0202 (10)	0.0181 (8)	0.0017 (8)	0.0075 (7)	0.0034 (7)
C16	0.0360 (11)	0.0206 (10)	0.0307 (10)	0.0042 (8)	0.0118 (9)	0.0053 (8)
C17	0.0208 (9)	0.0253 (10)	0.0170 (8)	0.0023 (7)	0.0043 (7)	0.0037 (7)
C18	0.0237 (10)	0.0379 (12)	0.0300 (10)	0.0042 (9)	0.0017 (8)	0.0006 (9)
C19	0.0228 (9)	0.0224 (10)	0.0143 (8)	−0.0008 (7)	0.0058 (7)	0.0012 (7)
C20	0.0313 (11)	0.0265 (10)	0.0236 (9)	−0.0039 (9)	0.0066 (8)	−0.0052 (8)
C21	0.0251 (10)	0.0211 (10)	0.0217 (9)	0.0035 (8)	0.0090 (8)	0.0028 (7)
C22	0.0420 (12)	0.0214 (10)	0.0355 (11)	−0.0013 (9)	0.0062 (9)	0.0054 (9)
C23	0.0270 (11)	0.0366 (12)	0.0428 (12)	−0.0036 (9)	0.0053 (10)	−0.0055 (10)
C24	0.0404 (12)	0.0222 (10)	0.0385 (11)	0.0016 (9)	0.0163 (10)	−0.0046 (9)
Si1	0.0223 (3)	0.0200 (3)	0.0246 (3)	0.0021 (2)	0.0065 (2)	0.0004 (2)
Sc1	0.01779 (19)	0.01618 (19)	0.01600 (18)	0.00044 (13)	0.00563 (13)	0.00008 (13)

Geometric parameters (Å, º)

C1—C3	1.411 (3)	C13—C14	1.511 (3)
C1—C9	1.422 (3)	C13—Sc1	2.4726 (17)
C1—C2	1.504 (3)	C14—H14A	0.9800
C1—Sc1	2.5018 (17)	C14—H14B	0.9800
C2—H2A	0.9800	C14—H14C	0.9800
C2—H2B	0.9800	C15—C17	1.418 (3)
C2—H2C	0.9800	C15—C16	1.505 (3)
C3—C5	1.418 (3)	C15—Sc1	2.5107 (18)
C3—C4	1.507 (3)	C16—H16A	0.9800
C3—Sc1	2.4784 (17)	C16—H16B	0.9800
C4—H4A	0.9800	C16—H16C	0.9800
C4—H4B	0.9800	C17—C19	1.419 (3)
C4—H4C	0.9800	C17—C18	1.511 (2)
C5—C7	1.415 (3)	C17—Sc1	2.5025 (17)
C5—C6	1.504 (3)	C18—H18A	0.9800
C5—Sc1	2.5021 (18)	C18—H18B	0.9800
C6—H6A	0.9800	C18—H18C	0.9800
C6—H6B	0.9800	C19—C20	1.506 (3)
C6—H6C	0.9800	C19—Sc1	2.4982 (17)
C7—C9	1.415 (3)	C20—H20A	0.9800
C7—C8	1.511 (3)	C20—H20B	0.9800
C7—Sc1	2.5294 (18)	C20—H20C	0.9800
C8—H8A	0.9800	C21—Si1	1.8531 (19)
C8—H8B	0.9800	C21—Sc1	2.2780 (18)
C8—H8C	0.9800	C21—H21A	0.9900
C9—C10	1.509 (3)	C21—H21B	0.9900
C9—Sc1	2.4903 (18)	C22—Si1	1.882 (2)
C10—H10A	0.9800	C22—H22A	0.9800
C10—H10B	0.9800	C22—H22B	0.9800
C10—H10C	0.9800	C22—H22C	0.9800
C11—C19	1.417 (3)	C23—Si1	1.893 (2)
C11—C13	1.419 (3)	C23—H23A	0.9800
C11—C12	1.498 (3)	C23—H23B	0.9800
C11—Sc1	2.5077 (17)	C23—H23C	0.9800
C12—H12A	0.9800	C24—Si1	1.882 (2)
C12—H12B	0.9800	C24—H24A	0.9800
C12—H12C	0.9800	C24—H24B	0.9800
C13—C15	1.422 (3)	C24—H24C	0.9800
C3—C1—C9	107.67 (17)	C17—C18—H18B	109.5
C3—C1—C2	126.32 (18)	H18A—C18—H18B	109.5
C9—C1—C2	125.49 (18)	C17—C18—H18C	109.5
C3—C1—Sc1	72.63 (10)	H18A—C18—H18C	109.5
C9—C1—Sc1	73.01 (10)	H18B—C18—H18C	109.5
C2—C1—Sc1	126.40 (12)	C11—C19—C17	108.32 (16)
C1—C2—H2A	109.5	C11—C19—C20	126.53 (17)
C1—C2—H2B	109.5	C17—C19—C20	124.80 (17)
H2A—C2—H2B	109.5	C11—C19—Sc1	73.93 (10)
C1—C2—H2C	109.5	C17—C19—Sc1	73.69 (10)
H2A—C2—H2C	109.5	C20—C19—Sc1	123.74 (12)
H2B—C2—H2C	109.5	C19—C20—H20A	109.5
C1—C3—C5	108.37 (16)	C19—C20—H20B	109.5
C1—C3—C4	126.89 (19)	H20A—C20—H20B	109.5
C5—C3—C4	124.68 (18)	C19—C20—H20C	109.5
C1—C3—Sc1	74.45 (10)	H20A—C20—H20C	109.5
C5—C3—Sc1	74.38 (10)	H20B—C20—H20C	109.5
C4—C3—Sc1	119.46 (12)	Si1—C21—Sc1	129.86 (10)
C3—C4—H4A	109.5	Si1—C21—H21A	104.8
C3—C4—H4B	109.5	Sc1—C21—H21A	104.8
H4A—C4—H4B	109.5	Si1—C21—H21B	104.8
C3—C4—H4C	109.5	Sc1—C21—H21B	104.8
H4A—C4—H4C	109.5	H21A—C21—H21B	105.8
H4B—C4—H4C	109.5	Si1—C22—H22A	109.5
C7—C5—C3	107.81 (17)	Si1—C22—H22B	109.5
C7—C5—C6	127.84 (18)	H22A—C22—H22B	109.5
C3—C5—C6	123.86 (18)	Si1—C22—H22C	109.5
C7—C5—Sc1	74.73 (10)	H22A—C22—H22C	109.5
C3—C5—Sc1	72.55 (10)	H22B—C22—H22C	109.5
C6—C5—Sc1	124.65 (13)	Si1—C23—H23A	109.5
C5—C6—H6A	109.5	Si1—C23—H23B	109.5
C5—C6—H6B	109.5	H23A—C23—H23B	109.5
H6A—C6—H6B	109.5	Si1—C23—H23C	109.5
C5—C6—H6C	109.5	H23A—C23—H23C	109.5
H6A—C6—H6C	109.5	H23B—C23—H23C	109.5
H6B—C6—H6C	109.5	Si1—C24—H24A	109.5
C5—C7—C9	108.03 (17)	Si1—C24—H24B	109.5
C5—C7—C8	126.35 (18)	H24A—C24—H24B	109.5
C9—C7—C8	124.21 (18)	Si1—C24—H24C	109.5
C5—C7—Sc1	72.61 (10)	H24A—C24—H24C	109.5
C9—C7—Sc1	72.11 (10)	H24B—C24—H24C	109.5
C8—C7—Sc1	131.59 (13)	C21—Si1—C24	113.58 (9)
C7—C8—H8A	109.5	C21—Si1—C22	112.15 (9)
C7—C8—H8B	109.5	C24—Si1—C22	103.90 (10)
H8A—C8—H8B	109.5	C21—Si1—C23	113.50 (9)
C7—C8—H8C	109.5	C24—Si1—C23	106.13 (10)
H8A—C8—H8C	109.5	C22—Si1—C23	106.84 (10)
H8B—C8—H8C	109.5	C21—Sc1—C13	104.18 (6)
C7—C9—C1	108.02 (17)	C21—Sc1—C3	88.59 (6)
C7—C9—C10	125.36 (18)	C13—Sc1—C3	122.95 (6)
C1—C9—C10	126.43 (18)	C21—Sc1—C9	109.74 (7)
C7—C9—Sc1	75.16 (10)	C13—Sc1—C9	145.76 (6)
C1—C9—Sc1	73.90 (10)	C3—Sc1—C9	54.81 (6)
C10—C9—Sc1	120.99 (12)	C21—Sc1—C19	95.35 (6)
C9—C10—H10A	109.5	C13—Sc1—C19	54.84 (6)
C9—C10—H10B	109.5	C3—Sc1—C19	175.86 (6)
H10A—C10—H10B	109.5	C9—Sc1—C19	124.51 (6)
C9—C10—H10C	109.5	C21—Sc1—C1	82.53 (6)
H10A—C10—H10C	109.5	C13—Sc1—C1	155.68 (6)
H10B—C10—H10C	109.5	C3—Sc1—C1	32.91 (6)
C19—C11—C13	107.68 (16)	C9—Sc1—C1	33.09 (6)
C19—C11—C12	126.24 (17)	C19—Sc1—C1	148.91 (6)
C13—C11—C12	125.46 (17)	C21—Sc1—C5	120.72 (6)
C19—C11—Sc1	73.19 (10)	C13—Sc1—C5	103.49 (6)
C13—C11—Sc1	72.10 (9)	C3—Sc1—C5	33.07 (6)
C12—C11—Sc1	127.34 (12)	C9—Sc1—C5	54.60 (6)
C11—C12—H12A	109.5	C19—Sc1—C5	142.81 (6)
C11—C12—H12B	109.5	C1—Sc1—C5	54.57 (6)
H12A—C12—H12B	109.5	C21—Sc1—C17	128.30 (6)
C11—C12—H12C	109.5	C13—Sc1—C17	54.91 (6)
H12A—C12—H12C	109.5	C3—Sc1—C17	143.10 (6)
H12B—C12—H12C	109.5	C9—Sc1—C17	104.49 (6)
C11—C13—C15	108.22 (16)	C19—Sc1—C17	32.97 (6)
C11—C13—C14	125.13 (17)	C1—Sc1—C17	137.53 (6)
C15—C13—C14	126.61 (17)	C5—Sc1—C17	110.54 (6)
C11—C13—Sc1	74.81 (10)	C21—Sc1—C11	82.13 (6)
C15—C13—Sc1	74.90 (10)	C13—Sc1—C11	33.09 (6)
C14—C13—Sc1	118.04 (11)	C3—Sc1—C11	147.32 (6)
C13—C14—H14A	109.5	C9—Sc1—C11	157.14 (6)
C13—C14—H14B	109.5	C19—Sc1—C11	32.88 (6)
H14A—C14—H14B	109.5	C1—Sc1—C11	164.63 (6)
C13—C14—H14C	109.5	C5—Sc1—C11	136.51 (6)
H14A—C14—H14C	109.5	C17—Sc1—C11	54.62 (6)
H14B—C14—H14C	109.5	C21—Sc1—C15	135.59 (6)
C17—C15—C13	107.74 (16)	C13—Sc1—C15	33.15 (6)
C17—C15—C16	125.95 (17)	C3—Sc1—C15	121.53 (6)
C13—C15—C16	125.27 (17)	C9—Sc1—C15	114.28 (6)
C17—C15—Sc1	73.25 (10)	C19—Sc1—C15	54.53 (6)
C13—C15—Sc1	71.96 (10)	C1—Sc1—C15	140.65 (6)
C16—C15—Sc1	129.55 (12)	C5—Sc1—C15	90.32 (6)
C15—C16—H16A	109.5	C17—Sc1—C15	32.86 (6)
C15—C16—H16B	109.5	C11—Sc1—C15	54.59 (6)
H16A—C16—H16B	109.5	C21—Sc1—C7	136.71 (6)
C15—C16—H16C	109.5	C13—Sc1—C7	114.32 (6)
H16A—C16—H16C	109.5	C3—Sc1—C7	54.38 (6)
H16B—C16—H16C	109.5	C9—Sc1—C7	32.73 (6)
C15—C17—C19	107.95 (16)	C19—Sc1—C7	122.47 (6)
C15—C17—C18	126.94 (18)	C1—Sc1—C7	54.28 (6)
C19—C17—C18	124.28 (17)	C5—Sc1—C7	32.66 (6)
C15—C17—Sc1	73.88 (10)	C17—Sc1—C7	91.16 (6)
C19—C17—Sc1	73.35 (10)	C11—Sc1—C7	141.09 (6)
C18—C17—Sc1	126.74 (12)	C15—Sc1—C7	86.77 (6)
C17—C18—H18A	109.5
C9—C1—C3—C5	2.14 (19)	C17—C19—Sc1—C9	59.87 (13)
C2—C1—C3—C5	−169.95 (17)	C20—C19—Sc1—C9	−61.43 (17)
Sc1—C1—C3—C5	67.24 (12)	C11—C19—Sc1—C1	−150.94 (12)
C9—C1—C3—C4	179.46 (17)	C17—C19—Sc1—C1	93.90 (15)
C2—C1—C3—C4	7.4 (3)	C20—C19—Sc1—C1	−27.4 (2)
Sc1—C1—C3—C4	−115.44 (18)	C11—C19—Sc1—C5	99.91 (13)
C9—C1—C3—Sc1	−65.10 (12)	C17—C19—Sc1—C5	−15.24 (16)
C2—C1—C3—Sc1	122.80 (18)	C20—C19—Sc1—C5	−136.55 (15)
C1—C3—C5—C7	−0.3 (2)	C11—C19—Sc1—C17	115.16 (15)
C4—C3—C5—C7	−177.69 (16)	C20—C19—Sc1—C17	−121.3 (2)
Sc1—C3—C5—C7	66.99 (12)	C17—C19—Sc1—C11	−115.16 (15)
C1—C3—C5—C6	172.26 (17)	C20—C19—Sc1—C11	123.5 (2)
C4—C3—C5—C6	−5.1 (3)	C11—C19—Sc1—C15	77.98 (11)
Sc1—C3—C5—C6	−120.45 (17)	C17—C19—Sc1—C15	−37.18 (10)
C1—C3—C5—Sc1	−67.29 (12)	C20—C19—Sc1—C15	−158.48 (18)
C4—C3—C5—Sc1	115.32 (17)	C11—C19—Sc1—C7	135.61 (11)
C3—C5—C7—C9	−1.7 (2)	C17—C19—Sc1—C7	20.45 (13)
C6—C5—C7—C9	−173.84 (17)	C20—C19—Sc1—C7	−100.85 (16)
Sc1—C5—C7—C9	63.87 (12)	C3—C1—Sc1—C21	99.04 (12)
C3—C5—C7—C8	165.18 (17)	C9—C1—Sc1—C21	−145.62 (12)
C6—C5—C7—C8	−7.0 (3)	C2—C1—Sc1—C21	−23.68 (17)
Sc1—C5—C7—C8	−129.29 (18)	C3—C1—Sc1—C13	−9.0 (2)
C3—C5—C7—Sc1	−65.53 (12)	C9—C1—Sc1—C13	106.34 (17)
C6—C5—C7—Sc1	122.30 (19)	C2—C1—Sc1—C13	−131.72 (18)
C5—C7—C9—C1	3.0 (2)	C9—C1—Sc1—C3	115.35 (16)
C8—C7—C9—C1	−164.21 (17)	C2—C1—Sc1—C3	−122.7 (2)
Sc1—C7—C9—C1	67.18 (12)	C3—C1—Sc1—C9	−115.35 (16)
C5—C7—C9—C10	178.10 (17)	C2—C1—Sc1—C9	121.9 (2)
C8—C7—C9—C10	10.9 (3)	C3—C1—Sc1—C19	−172.98 (12)
Sc1—C7—C9—C10	−117.72 (18)	C9—C1—Sc1—C19	−57.63 (17)
C5—C7—C9—Sc1	−64.19 (12)	C2—C1—Sc1—C19	64.3 (2)
C8—C7—C9—Sc1	128.61 (18)	C3—C1—Sc1—C5	−37.48 (11)
C3—C1—C9—C7	−3.2 (2)	C9—C1—Sc1—C5	77.87 (12)
C2—C1—C9—C7	169.01 (17)	C2—C1—Sc1—C5	−160.2 (2)
Sc1—C1—C9—C7	−68.02 (12)	C3—C1—Sc1—C17	−119.47 (12)
C3—C1—C9—C10	−178.21 (17)	C9—C1—Sc1—C17	−4.12 (16)
C2—C1—C9—C10	−6.0 (3)	C2—C1—Sc1—C17	117.82 (17)
Sc1—C1—C9—C10	116.94 (18)	C3—C1—Sc1—C11	102.9 (2)
C3—C1—C9—Sc1	64.85 (12)	C9—C1—Sc1—C11	−141.7 (2)
C2—C1—C9—Sc1	−122.97 (18)	C2—C1—Sc1—C11	−19.8 (3)
C19—C11—C13—C15	−3.02 (19)	C3—C1—Sc1—C15	−68.49 (15)
C12—C11—C13—C15	168.40 (16)	C9—C1—Sc1—C15	46.85 (15)
Sc1—C11—C13—C15	−68.06 (12)	C2—C1—Sc1—C15	168.79 (15)
C19—C11—C13—C14	178.92 (16)	C3—C1—Sc1—C7	−77.93 (12)
C12—C11—C13—C14	−9.7 (3)	C9—C1—Sc1—C7	37.42 (11)
Sc1—C11—C13—C14	113.87 (17)	C2—C1—Sc1—C7	159.4 (2)
C19—C11—C13—Sc1	65.04 (12)	C7—C5—Sc1—C21	−129.95 (11)
C12—C11—C13—Sc1	−123.54 (17)	C3—C5—Sc1—C21	−15.23 (13)
C11—C13—C15—C17	2.99 (19)	C6—C5—Sc1—C21	104.29 (17)
C14—C13—C15—C17	−178.98 (16)	C7—C5—Sc1—C13	114.23 (11)
Sc1—C13—C15—C17	−65.01 (12)	C3—C5—Sc1—C13	−131.05 (11)
C11—C13—C15—C16	−165.85 (16)	C6—C5—Sc1—C13	−11.53 (18)
C14—C13—C15—C16	12.2 (3)	C7—C5—Sc1—C3	−114.72 (16)
Sc1—C13—C15—C16	126.15 (17)	C6—C5—Sc1—C3	119.5 (2)
C11—C13—C15—Sc1	68.01 (12)	C7—C5—Sc1—C9	−36.51 (11)
C14—C13—C15—Sc1	−113.96 (17)	C3—C5—Sc1—C9	78.21 (12)
C13—C15—C17—C19	−1.81 (19)	C6—C5—Sc1—C9	−162.28 (19)
C16—C15—C17—C19	166.93 (17)	C7—C5—Sc1—C19	65.80 (15)
Sc1—C15—C17—C19	−65.97 (12)	C3—C5—Sc1—C19	−179.48 (11)
C13—C15—C17—C18	−171.66 (17)	C6—C5—Sc1—C19	−60.0 (2)
C16—C15—C17—C18	−2.9 (3)	C7—C5—Sc1—C1	−77.42 (12)
Sc1—C15—C17—C18	124.18 (18)	C3—C5—Sc1—C1	37.30 (10)
C13—C15—C17—Sc1	64.16 (12)	C6—C5—Sc1—C1	156.8 (2)
C16—C15—C17—Sc1	−127.10 (18)	C7—C5—Sc1—C17	57.01 (12)
C13—C11—C19—C17	1.89 (19)	C3—C5—Sc1—C17	171.73 (10)
C12—C11—C19—C17	−169.44 (16)	C6—C5—Sc1—C17	−68.75 (18)
Sc1—C11—C19—C17	66.21 (12)	C7—C5—Sc1—C11	116.79 (12)
C13—C11—C19—C20	175.28 (17)	C3—C5—Sc1—C11	−128.49 (11)
C12—C11—C19—C20	3.9 (3)	C6—C5—Sc1—C11	−9.0 (2)
Sc1—C11—C19—C20	−120.40 (18)	C7—C5—Sc1—C15	83.51 (11)
C13—C11—C19—Sc1	−64.32 (12)	C3—C5—Sc1—C15	−161.77 (11)
C12—C11—C19—Sc1	124.34 (17)	C6—C5—Sc1—C15	−42.25 (17)
C15—C17—C19—C11	−0.05 (19)	C3—C5—Sc1—C7	114.72 (16)
C18—C17—C19—C11	170.13 (16)	C6—C5—Sc1—C7	−125.8 (2)
Sc1—C17—C19—C11	−66.38 (12)	C15—C17—Sc1—C21	−117.06 (12)
C15—C17—C19—C20	−173.58 (16)	C19—C17—Sc1—C21	−2.15 (14)
C18—C17—C19—C20	−3.4 (3)	C18—C17—Sc1—C21	118.54 (17)
Sc1—C17—C19—C20	120.09 (17)	C15—C17—Sc1—C13	−37.05 (10)
C15—C17—C19—Sc1	66.33 (12)	C19—C17—Sc1—C13	77.87 (11)
C18—C17—C19—Sc1	−123.49 (18)	C18—C17—Sc1—C13	−161.45 (19)
Sc1—C21—Si1—C24	104.00 (13)	C15—C17—Sc1—C3	62.82 (15)
Sc1—C21—Si1—C22	−138.57 (12)	C19—C17—Sc1—C3	177.73 (11)
Sc1—C21—Si1—C23	−17.37 (15)	C18—C17—Sc1—C3	−61.6 (2)
Si1—C21—Sc1—C13	−118.04 (11)	C15—C17—Sc1—C9	112.49 (11)
Si1—C21—Sc1—C3	118.25 (12)	C19—C17—Sc1—C9	−132.60 (11)
Si1—C21—Sc1—C9	66.66 (13)	C18—C17—Sc1—C9	−11.91 (18)
Si1—C21—Sc1—C19	−62.99 (12)	C15—C17—Sc1—C19	−114.92 (15)
Si1—C21—Sc1—C1	85.79 (12)	C18—C17—Sc1—C19	120.7 (2)
Si1—C21—Sc1—C5	126.49 (11)	C15—C17—Sc1—C1	114.81 (12)
Si1—C21—Sc1—C17	−61.82 (14)	C19—C17—Sc1—C1	−130.27 (11)
Si1—C21—Sc1—C11	−93.17 (12)	C18—C17—Sc1—C1	−9.6 (2)
Si1—C21—Sc1—C15	−105.50 (13)	C15—C17—Sc1—C5	55.31 (11)
Si1—C21—Sc1—C7	89.38 (14)	C19—C17—Sc1—C5	170.23 (10)
C11—C13—Sc1—C21	49.73 (11)	C18—C17—Sc1—C5	−69.09 (18)
C15—C13—Sc1—C21	163.86 (11)	C15—C17—Sc1—C11	−77.86 (11)
C14—C13—Sc1—C21	−72.35 (15)	C19—C17—Sc1—C11	37.06 (10)
C11—C13—Sc1—C3	147.41 (10)	C18—C17—Sc1—C11	157.74 (19)
C15—C13—Sc1—C3	−98.46 (11)	C19—C17—Sc1—C15	114.92 (15)
C14—C13—Sc1—C3	25.34 (16)	C18—C17—Sc1—C15	−124.4 (2)
C11—C13—Sc1—C9	−138.15 (12)	C15—C17—Sc1—C7	82.23 (11)
C15—C13—Sc1—C9	−24.02 (16)	C19—C17—Sc1—C7	−162.85 (11)
C14—C13—Sc1—C9	99.77 (16)	C18—C17—Sc1—C7	−42.17 (17)
C11—C13—Sc1—C19	−36.81 (10)	C19—C11—Sc1—C21	112.79 (11)
C15—C13—Sc1—C19	77.32 (11)	C13—C11—Sc1—C21	−131.69 (11)
C14—C13—Sc1—C19	−158.89 (16)	C12—C11—Sc1—C21	−10.33 (16)
C11—C13—Sc1—C1	153.23 (14)	C19—C11—Sc1—C13	−115.53 (15)
C15—C13—Sc1—C1	−92.64 (17)	C12—C11—Sc1—C13	121.4 (2)
C14—C13—Sc1—C1	31.2 (2)	C19—C11—Sc1—C3	−172.36 (12)
C11—C13—Sc1—C5	176.78 (10)	C13—C11—Sc1—C3	−56.83 (16)
C15—C13—Sc1—C5	−69.09 (11)	C12—C11—Sc1—C3	64.5 (2)
C14—C13—Sc1—C5	54.70 (15)	C19—C11—Sc1—C9	−10.6 (2)
C11—C13—Sc1—C17	−77.41 (11)	C13—C11—Sc1—C9	104.95 (18)
C15—C13—Sc1—C17	36.72 (10)	C12—C11—Sc1—C9	−133.70 (18)
C14—C13—Sc1—C17	160.51 (17)	C13—C11—Sc1—C19	115.53 (15)
C15—C13—Sc1—C11	114.13 (15)	C12—C11—Sc1—C19	−123.1 (2)
C14—C13—Sc1—C11	−122.08 (19)	C19—C11—Sc1—C1	108.9 (2)
C11—C13—Sc1—C15	−114.13 (15)	C13—C11—Sc1—C1	−135.6 (2)
C14—C13—Sc1—C15	123.79 (19)	C12—C11—Sc1—C1	−14.2 (3)
C11—C13—Sc1—C7	−150.54 (10)	C19—C11—Sc1—C5	−120.09 (12)
C15—C13—Sc1—C7	−36.41 (12)	C13—C11—Sc1—C5	−4.56 (15)
C14—C13—Sc1—C7	87.38 (15)	C12—C11—Sc1—C5	116.80 (16)
C1—C3—Sc1—C21	−78.38 (12)	C19—C11—Sc1—C17	−37.17 (10)
C5—C3—Sc1—C21	166.95 (11)	C13—C11—Sc1—C17	78.36 (11)
C4—C3—Sc1—C21	45.57 (16)	C12—C11—Sc1—C17	−160.28 (18)
C1—C3—Sc1—C13	175.59 (10)	C19—C11—Sc1—C15	−77.78 (11)
C5—C3—Sc1—C13	60.92 (13)	C13—C11—Sc1—C15	37.75 (10)
C4—C3—Sc1—C13	−60.46 (18)	C12—C11—Sc1—C15	159.11 (18)
C1—C3—Sc1—C9	37.14 (11)	C19—C11—Sc1—C7	−69.99 (14)
C5—C3—Sc1—C9	−77.53 (12)	C13—C11—Sc1—C7	45.53 (15)
C4—C3—Sc1—C9	161.09 (19)	C12—C11—Sc1—C7	166.89 (14)
C1—C3—Sc1—C19	119.1 (8)	C17—C15—Sc1—C21	92.99 (13)
C5—C3—Sc1—C19	4.4 (9)	C13—C15—Sc1—C21	−22.65 (15)
C4—C3—Sc1—C19	−117.0 (8)	C16—C15—Sc1—C21	−143.88 (16)
C5—C3—Sc1—C1	−114.67 (16)	C17—C15—Sc1—C13	115.64 (15)
C4—C3—Sc1—C1	123.9 (2)	C16—C15—Sc1—C13	−121.2 (2)
C1—C3—Sc1—C5	114.67 (16)	C17—C15—Sc1—C3	−141.20 (10)
C4—C3—Sc1—C5	−121.4 (2)	C13—C15—Sc1—C3	103.16 (11)
C1—C3—Sc1—C17	101.72 (14)	C16—C15—Sc1—C3	−18.07 (19)
C5—C3—Sc1—C17	−12.96 (16)	C17—C15—Sc1—C9	−78.91 (11)
C4—C3—Sc1—C17	−134.34 (15)	C13—C15—Sc1—C9	165.45 (10)
C1—C3—Sc1—C11	−151.41 (12)	C16—C15—Sc1—C9	44.21 (19)
C5—C3—Sc1—C11	93.92 (15)	C17—C15—Sc1—C19	37.30 (10)
C4—C3—Sc1—C11	−27.5 (2)	C13—C15—Sc1—C19	−78.33 (11)
C1—C3—Sc1—C15	136.21 (11)	C16—C15—Sc1—C19	160.4 (2)
C5—C3—Sc1—C15	21.53 (13)	C17—C15—Sc1—C1	−104.83 (13)
C4—C3—Sc1—C15	−99.84 (16)	C13—C15—Sc1—C1	139.54 (11)
C1—C3—Sc1—C7	77.59 (12)	C16—C15—Sc1—C1	18.3 (2)
C5—C3—Sc1—C7	−37.09 (11)	C17—C15—Sc1—C5	−129.65 (11)
C4—C3—Sc1—C7	−158.47 (19)	C13—C15—Sc1—C5	114.72 (11)
C7—C9—Sc1—C21	150.68 (11)	C16—C15—Sc1—C5	−6.52 (17)
C1—C9—Sc1—C21	36.51 (13)	C13—C15—Sc1—C17	−115.64 (15)
C10—C9—Sc1—C21	−86.69 (17)	C16—C15—Sc1—C17	123.1 (2)
C7—C9—Sc1—C13	−21.20 (17)	C17—C15—Sc1—C11	77.95 (11)
C1—C9—Sc1—C13	−135.37 (12)	C13—C15—Sc1—C11	−37.68 (10)
C10—C9—Sc1—C13	101.43 (18)	C16—C15—Sc1—C11	−158.9 (2)
C7—C9—Sc1—C3	77.24 (12)	C17—C15—Sc1—C7	−97.16 (11)
C1—C9—Sc1—C3	−36.93 (11)	C13—C15—Sc1—C7	147.20 (11)
C10—C9—Sc1—C3	−160.13 (19)	C16—C15—Sc1—C7	25.96 (17)
C7—C9—Sc1—C19	−97.78 (12)	C5—C7—Sc1—C21	74.00 (14)
C1—C9—Sc1—C19	148.04 (11)	C9—C7—Sc1—C21	−42.23 (15)
C10—C9—Sc1—C19	24.84 (19)	C8—C7—Sc1—C21	−162.46 (17)
C7—C9—Sc1—C1	114.18 (16)	C5—C7—Sc1—C13	−76.67 (12)
C10—C9—Sc1—C1	−123.2 (2)	C9—C7—Sc1—C13	167.10 (11)
C7—C9—Sc1—C5	36.43 (11)	C8—C7—Sc1—C13	46.9 (2)
C1—C9—Sc1—C5	−77.74 (12)	C5—C7—Sc1—C3	37.57 (11)
C10—C9—Sc1—C5	159.06 (19)	C9—C7—Sc1—C3	−78.66 (12)
C7—C9—Sc1—C17	−68.70 (12)	C8—C7—Sc1—C3	161.1 (2)
C1—C9—Sc1—C17	177.13 (11)	C5—C7—Sc1—C9	116.23 (16)
C10—C9—Sc1—C17	53.93 (17)	C8—C7—Sc1—C9	−120.2 (2)
C7—C9—Sc1—C11	−90.84 (18)	C5—C7—Sc1—C19	−139.18 (11)
C1—C9—Sc1—C11	154.99 (15)	C9—C7—Sc1—C19	104.59 (12)
C10—C9—Sc1—C11	31.8 (3)	C8—C7—Sc1—C19	−15.6 (2)
C7—C9—Sc1—C15	−35.33 (13)	C5—C7—Sc1—C1	78.38 (12)
C1—C9—Sc1—C15	−149.50 (11)	C9—C7—Sc1—C1	−37.84 (11)
C10—C9—Sc1—C15	87.30 (16)	C8—C7—Sc1—C1	−158.1 (2)
C1—C9—Sc1—C7	−114.18 (16)	C9—C7—Sc1—C5	−116.23 (16)
C10—C9—Sc1—C7	122.6 (2)	C8—C7—Sc1—C5	123.5 (2)
C11—C19—Sc1—C21	−66.53 (11)	C5—C7—Sc1—C17	−128.22 (11)
C17—C19—Sc1—C21	178.31 (11)	C9—C7—Sc1—C17	115.55 (11)
C20—C19—Sc1—C21	57.01 (16)	C8—C7—Sc1—C17	−4.7 (2)
C11—C19—Sc1—C13	37.06 (10)	C5—C7—Sc1—C11	−101.98 (13)
C17—C19—Sc1—C13	−78.10 (11)	C9—C7—Sc1—C11	141.79 (12)
C20—C19—Sc1—C13	160.60 (18)	C8—C7—Sc1—C11	21.6 (2)
C11—C19—Sc1—C3	96.0 (8)	C5—C7—Sc1—C15	−95.64 (11)
C17—C19—Sc1—C3	−19.2 (9)	C9—C7—Sc1—C15	148.13 (12)
C20—C19—Sc1—C3	−140.5 (8)	C8—C7—Sc1—C15	27.90 (19)
C11—C19—Sc1—C9	175.03 (10)