Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680202055X/ob6190sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680202055X/ob6190Isup2.hkl |
CCDC reference: 202289
The work was carried out using standard vacuum–nitrogen line and Schlenk technique. The title compound was obtained as a by-product in the reaction of metastable GaBr solution (0.3 mol l−1) in toluene–tetrahydrofurane (THF) (3:1) (Dohmeier et al., 1996) with (t-BuO)3SiSLi solution in Et2O. Both reactants were used in 1 mmol amounts. The lithium salt was obtained by reaction of the metal with (t-BuO)3SiSH (Piekos & Wojnowski, 1962) dissolved in Et2O. Recrystallization of crude product from toluene afforded colourless cubic crystals of (I) suitable for X-ray diffraction analysis. The MS spectrum was recorded on a FINNIGAN MAT MS8230 spectrometer.
All H atoms were positioned geometrically and allowed to ride on their parent atoms. The three tert-butyl groups were refined as disordered using three independent free variables. Group C5A—C5C was disordered with occupation factors 0.704 (7)/0.296, group C10A–C10C with factors 0.67 (2)/0.33 and group C21A–C21C with factors 0.654 (14)/0.346. Atoms of the C5 group were refined isotropically to avoid creation of too prolate displacement ellipsoids. Our check with PLATON/SQUEEZE (Spek, 2002) showed that there are 27 void areas among which four were of 73 Å3 volume. The only molecule we could place there is water but it is not very likely in this hydrophobic environment. Moreover, the residual density peaks are located outside the voids.
Data collection: STADI4 (Stoe & Cie, 1997); cell refinement: STADI4; data reduction: X-RED (Stoe & Cie, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: RESVIEW, (Schwenk, 1998); software used to prepare material for publication: SHELXL97.
Fig. 1. A view of the molecular structure of (I), showing 25% displacement ellipsoids and the atom-numbering scheme. |
Li[Ga(C12H27O3SSi)4] | F(000) = 5168 |
Mr = 1194.65 | Dx = 1.101 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 8000 reflections |
a = 25.071 (5) Å | θ = 10–15° |
b = 23.872 (5) Å | µ = 0.61 mm−1 |
c = 26.189 (5) Å | T = 199 K |
β = 113.16 (3)° | Cube, colourless |
V = 14411 (6) Å3 | 0.50 × 0.20 × 0.10 mm |
Z = 8 |
Stoe IPDS diffractometer | 27232 independent reflections |
Radiation source: fine-focus sealed tube | 18748 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.036 |
area IPDS scans | θmax = 26.0°, θmin = 1.9° |
Absorption correction: numerical (IPDS; Stoe & Cie, 1997) | h = −30→27 |
Tmin = 0.750, Tmax = 0.942 | k = −29→29 |
65926 measured reflections | l = −31→28 |
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)] = 0.043 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.111 | H-atom parameters constrained |
S = 0.91 | w = 1/[σ2(Fo2) + (0.0758P)2] where P = (Fo2 + 2Fc2)/3 |
27232 reflections | (Δ/σ)max = 0.039 |
1391 parameters | Δρmax = 1.08 e Å−3 |
9 restraints | Δρmin = −0.38 e Å−3 |
Li[Ga(C12H27O3SSi)4] | V = 14411 (6) Å3 |
Mr = 1194.65 | Z = 8 |
Monoclinic, P21/n | Mo Kα radiation |
a = 25.071 (5) Å | µ = 0.61 mm−1 |
b = 23.872 (5) Å | T = 199 K |
c = 26.189 (5) Å | 0.50 × 0.20 × 0.10 mm |
β = 113.16 (3)° |
Stoe IPDS diffractometer | 27232 independent reflections |
Absorption correction: numerical (IPDS; Stoe & Cie, 1997) | 18748 reflections with I > 2σ(I) |
Tmin = 0.750, Tmax = 0.942 | Rint = 0.036 |
65926 measured reflections |
R[F2 > 2σ(F2)] = 0.043 | 9 restraints |
wR(F2) = 0.111 | H-atom parameters constrained |
S = 0.91 | Δρmax = 1.08 e Å−3 |
27232 reflections | Δρmin = −0.38 e Å−3 |
1391 parameters |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ga1 | 0.234093 (10) | 0.629426 (10) | 0.169696 (11) | 0.03211 (7) | |
Ga2 | 0.240381 (11) | 0.646131 (11) | 0.663463 (12) | 0.03557 (7) | |
S1 | 0.26951 (3) | 0.63469 (3) | 0.10409 (3) | 0.05015 (18) | |
S2 | 0.19307 (3) | 0.71719 (2) | 0.17019 (3) | 0.03668 (14) | |
S3 | 0.15889 (3) | 0.56389 (2) | 0.14276 (3) | 0.03710 (14) | |
S4 | 0.29119 (3) | 0.60599 (3) | 0.25620 (3) | 0.05121 (19) | |
S5 | 0.23860 (4) | 0.73943 (3) | 0.66095 (3) | 0.0560 (2) | |
S6 | 0.29369 (3) | 0.61565 (2) | 0.61322 (3) | 0.03921 (14) | |
S7 | 0.15670 (3) | 0.59938 (4) | 0.63170 (4) | 0.0587 (2) | |
S8 | 0.29167 (2) | 0.61758 (2) | 0.75456 (3) | 0.03660 (14) | |
Si1 | 0.29222 (3) | 0.55323 (3) | 0.08997 (3) | 0.04414 (18) | |
Si2 | 0.14069 (3) | 0.74397 (3) | 0.08924 (3) | 0.03605 (15) | |
Si3 | 0.11966 (3) | 0.55541 (3) | 0.20031 (3) | 0.03707 (16) | |
Si4 | 0.34714 (3) | 0.67401 (3) | 0.29104 (3) | 0.04003 (16) | |
Si5 | 0.20979 (3) | 0.76405 (3) | 0.57735 (4) | 0.0500 (2) | |
Si6 | 0.29519 (3) | 0.52814 (3) | 0.60391 (3) | 0.03968 (16) | |
Si7 | 0.11801 (3) | 0.61146 (3) | 0.68913 (4) | 0.0546 (2) | |
Si8 | 0.37296 (3) | 0.65700 (3) | 0.79201 (3) | 0.03694 (15) | |
O1 | 0.34660 (10) | 0.55533 (9) | 0.07237 (11) | 0.0667 (6) | |
O2 | 0.23997 (10) | 0.52287 (9) | 0.03835 (11) | 0.0694 (6) | |
O4 | 0.16547 (8) | 0.73989 (7) | 0.04153 (8) | 0.0444 (4) | |
O5 | 0.11980 (9) | 0.80759 (7) | 0.08958 (9) | 0.0499 (5) | |
O6 | 0.08536 (7) | 0.69998 (7) | 0.07220 (8) | 0.0412 (4) | |
O7 | 0.15896 (8) | 0.55248 (7) | 0.26524 (8) | 0.0475 (5) | |
O8 | 0.07811 (8) | 0.50128 (7) | 0.18588 (9) | 0.0486 (5) | |
O9 | 0.08261 (7) | 0.61465 (7) | 0.19032 (8) | 0.0418 (4) | |
O10 | 0.31766 (10) | 0.72512 (8) | 0.30992 (10) | 0.0594 (5) | |
O11 | 0.39976 (8) | 0.65191 (8) | 0.34633 (8) | 0.0513 (5) | |
O12 | 0.36821 (9) | 0.69901 (8) | 0.24511 (9) | 0.0531 (5) | |
O13 | 0.18639 (10) | 0.82761 (9) | 0.57242 (10) | 0.0658 (6) | |
O14 | 0.16219 (9) | 0.72026 (9) | 0.53924 (9) | 0.0620 (6) | |
O15 | 0.26064 (10) | 0.76356 (12) | 0.55420 (10) | 0.0756 (7) | |
O16 | 0.34001 (7) | 0.50772 (6) | 0.66656 (7) | 0.0393 (4) | |
O17 | 0.31934 (9) | 0.51333 (8) | 0.55683 (8) | 0.0492 (5) | |
O18 | 0.23714 (8) | 0.49255 (8) | 0.59041 (9) | 0.0566 (5) | |
O19 | 0.13620 (9) | 0.67175 (8) | 0.71761 (10) | 0.0603 (6) | |
O20 | 0.04895 (10) | 0.60296 (11) | 0.65739 (13) | 0.0825 (8) | |
O21 | 0.13778 (12) | 0.56636 (10) | 0.73928 (12) | 0.0782 (7) | |
O22 | 0.41103 (7) | 0.62554 (7) | 0.76108 (7) | 0.0375 (4) | |
O23 | 0.39983 (8) | 0.64563 (9) | 0.85760 (8) | 0.0521 (5) | |
O24 | 0.37821 (8) | 0.72301 (7) | 0.78337 (9) | 0.0514 (5) | |
O3 | 0.30019 (11) | 0.51469 (8) | 0.14193 (10) | 0.0661 (6) | |
Li2 | 0.35454 (18) | 0.57733 (18) | 0.70825 (19) | 0.0419 (10) | |
Li1 | 0.10515 (18) | 0.65349 (17) | 0.1373 (2) | 0.0437 (10) | |
C1 | 0.40491 (13) | 0.57835 (15) | 0.09808 (14) | 0.0614 (8) | |
C1C | 0.4241 (2) | 0.5809 (2) | 0.16017 (18) | 0.1004 (14) | |
H1C1 | 0.3987 | 0.6065 | 0.1696 | 0.151* | |
H1C2 | 0.4642 | 0.5945 | 0.1769 | 0.151* | |
H1C3 | 0.4218 | 0.5434 | 0.1745 | 0.151* | |
C1B | 0.40149 (17) | 0.63610 (16) | 0.07346 (17) | 0.0746 (10) | |
H1B1 | 0.3883 | 0.6331 | 0.0330 | 0.112* | |
H1B2 | 0.4399 | 0.6536 | 0.0888 | 0.112* | |
H1B3 | 0.3741 | 0.6591 | 0.0826 | 0.112* | |
C1A | 0.44102 (19) | 0.5388 (2) | 0.0795 (2) | 0.1015 (15) | |
H1A1 | 0.4405 | 0.5014 | 0.0947 | 0.152* | |
H1A2 | 0.4811 | 0.5525 | 0.0930 | 0.152* | |
H1A3 | 0.4249 | 0.5369 | 0.0389 | 0.152* | |
C2 | 0.21708 (19) | 0.52973 (15) | −0.02000 (16) | 0.0788 (11) | |
C2C | 0.2179 (2) | 0.58684 (18) | −0.03939 (19) | 0.0993 (14) | |
H2C1 | 0.1943 | 0.6110 | −0.0262 | 0.149* | |
H2C2 | 0.2021 | 0.5873 | −0.0801 | 0.149* | |
H2C3 | 0.2580 | 0.6007 | −0.0249 | 0.149* | |
C2B | 0.2544 (3) | 0.4921 (2) | −0.0427 (2) | 0.1150 (17) | |
H2B1 | 0.2946 | 0.5057 | −0.0279 | 0.173* | |
H2B2 | 0.2384 | 0.4940 | −0.0833 | 0.173* | |
H2B3 | 0.2536 | 0.4533 | −0.0310 | 0.173* | |
C2A | 0.1589 (2) | 0.5017 (3) | −0.0401 (3) | 0.150 (3) | |
H2A1 | 0.1630 | 0.4642 | −0.0238 | 0.224* | |
H2A2 | 0.1433 | 0.4986 | −0.0807 | 0.224* | |
H2A3 | 0.1324 | 0.5240 | −0.0290 | 0.224* | |
C3 | 0.30473 (17) | 0.45529 (13) | 0.15156 (17) | 0.0703 (10) | |
C3C | 0.3349 (2) | 0.42744 (15) | 0.1176 (2) | 0.0955 (15) | |
H3C1 | 0.3128 | 0.4348 | 0.0780 | 0.143* | |
H3C2 | 0.3372 | 0.3869 | 0.1242 | 0.143* | |
H3C3 | 0.3742 | 0.4428 | 0.1287 | 0.143* | |
C3B | 0.2442 (2) | 0.43251 (15) | 0.1354 (3) | 0.1087 (18) | |
H3B1 | 0.2257 | 0.4506 | 0.1578 | 0.163* | |
H3B2 | 0.2461 | 0.3920 | 0.1418 | 0.163* | |
H3B3 | 0.2215 | 0.4401 | 0.0960 | 0.163* | |
C3A | 0.3415 (2) | 0.4498 (2) | 0.2132 (2) | 0.1134 (19) | |
H3A1 | 0.3803 | 0.4651 | 0.2213 | 0.170* | |
H3A2 | 0.3448 | 0.4102 | 0.2238 | 0.170* | |
H3A3 | 0.3233 | 0.4705 | 0.2344 | 0.170* | |
C4 | 0.19883 (15) | 0.77744 (12) | 0.02177 (14) | 0.0574 (8) | |
C4C | 0.15932 (18) | 0.82420 (15) | −0.01176 (19) | 0.0828 (12) | |
H4C1 | 0.1267 | 0.8081 | −0.0430 | 0.124* | |
H4C2 | 0.1813 | 0.8494 | −0.0259 | 0.124* | |
H4C3 | 0.1445 | 0.8453 | 0.0120 | 0.124* | |
C4B | 0.25000 (17) | 0.79959 (17) | 0.07073 (19) | 0.0842 (12) | |
H4B1 | 0.2362 | 0.8237 | 0.0932 | 0.126* | |
H4B2 | 0.2751 | 0.8213 | 0.0574 | 0.126* | |
H4B3 | 0.2720 | 0.7682 | 0.0934 | 0.126* | |
C4A | 0.2194 (2) | 0.74187 (17) | −0.01486 (19) | 0.0906 (14) | |
H4A1 | 0.2437 | 0.7113 | 0.0071 | 0.136* | |
H4A2 | 0.2420 | 0.7651 | −0.0299 | 0.136* | |
H4A3 | 0.1858 | 0.7263 | −0.0454 | 0.136* | |
C5 | 0.10443 (16) | 0.84613 (14) | 0.12250 (16) | 0.0673 (9)* | |
C5A | 0.0781 (3) | 0.8208 (3) | 0.1549 (3) | 0.0852 (18)* | 0.704 (7) |
H5A1 | 0.1062 | 0.7964 | 0.1826 | 0.128* | 0.704 (7) |
H5A2 | 0.0449 | 0.7985 | 0.1310 | 0.128* | 0.704 (7) |
H5A3 | 0.0649 | 0.8498 | 0.1737 | 0.128* | 0.704 (7) |
C5B | 0.1627 (3) | 0.8762 (3) | 0.1568 (3) | 0.091 (2)* | 0.704 (7) |
H5B1 | 0.1805 | 0.8894 | 0.1318 | 0.137* | 0.704 (7) |
H5B2 | 0.1889 | 0.8499 | 0.1838 | 0.137* | 0.704 (7) |
H5B3 | 0.1552 | 0.9082 | 0.1765 | 0.137* | 0.704 (7) |
C5C | 0.0639 (3) | 0.8892 (2) | 0.0799 (3) | 0.0751 (16)* | 0.704 (7) |
H5C1 | 0.0294 | 0.8698 | 0.0540 | 0.113* | 0.704 (7) |
H5C2 | 0.0848 | 0.9064 | 0.0592 | 0.113* | 0.704 (7) |
H5C3 | 0.0522 | 0.9183 | 0.0998 | 0.113* | 0.704 (7) |
C5D | 0.0346 (6) | 0.8263 (8) | 0.1036 (9) | 0.119 (7)* | 0.296 (7) |
H5D1 | 0.0103 | 0.8596 | 0.0991 | 0.178* | 0.296 (7) |
H5D2 | 0.0312 | 0.8021 | 0.1324 | 0.178* | 0.296 (7) |
H5D3 | 0.0218 | 0.8059 | 0.0684 | 0.178* | 0.296 (7) |
C5E | 0.1070 (6) | 0.8234 (5) | 0.1814 (5) | 0.061 (3)* | 0.296 (7) |
H5E1 | 0.1475 | 0.8173 | 0.2066 | 0.092* | 0.296 (7) |
H5E2 | 0.0856 | 0.7880 | 0.1758 | 0.092* | 0.296 (7) |
H5E3 | 0.0894 | 0.8511 | 0.1976 | 0.092* | 0.296 (7) |
C5F | 0.0957 (6) | 0.9014 (4) | 0.1075 (6) | 0.071 (4)* | 0.296 (7) |
H5F1 | 0.0699 | 0.9183 | 0.1232 | 0.107* | 0.296 (7) |
H5F2 | 0.0780 | 0.9043 | 0.0669 | 0.107* | 0.296 (7) |
H5F3 | 0.1330 | 0.9211 | 0.1216 | 0.107* | 0.296 (7) |
C6 | 0.04088 (15) | 0.68688 (15) | 0.01776 (15) | 0.0722 (10) | |
C6C | −0.00662 (15) | 0.65729 (19) | 0.02861 (17) | 0.0867 (12) | |
H6C1 | 0.0097 | 0.6251 | 0.0530 | 0.130* | |
H6C2 | −0.0363 | 0.6443 | −0.0066 | 0.130* | |
H6C3 | −0.0242 | 0.6832 | 0.0466 | 0.130* | |
C6B | 0.0230 (2) | 0.7370 (2) | −0.0173 (2) | 0.139 (3) | |
H6B1 | 0.0027 | 0.7627 | −0.0019 | 0.209* | |
H6B2 | −0.0029 | 0.7262 | −0.0550 | 0.209* | |
H6B3 | 0.0574 | 0.7557 | −0.0184 | 0.209* | |
C6A | 0.0703 (2) | 0.6437 (2) | −0.0084 (2) | 0.124 (2) | |
H6A1 | 0.1045 | 0.6608 | −0.0113 | 0.185* | |
H6A2 | 0.0426 | 0.6329 | −0.0454 | 0.185* | |
H6A3 | 0.0820 | 0.6104 | 0.0153 | 0.185* | |
C7 | 0.18548 (14) | 0.50573 (14) | 0.30272 (15) | 0.0639 (9) | |
C7C | 0.13823 (18) | 0.47663 (18) | 0.31661 (19) | 0.0888 (13) | |
H7C1 | 0.1215 | 0.5034 | 0.3346 | 0.133* | |
H7C2 | 0.1553 | 0.4451 | 0.3418 | 0.133* | |
H7C3 | 0.1077 | 0.4627 | 0.2823 | 0.133* | |
C7B | 0.21248 (19) | 0.46585 (17) | 0.2752 (2) | 0.0908 (13) | |
H7B1 | 0.1822 | 0.4504 | 0.2415 | 0.136* | |
H7B2 | 0.2316 | 0.4353 | 0.3008 | 0.136* | |
H7B3 | 0.2411 | 0.4859 | 0.2652 | 0.136* | |
C7A | 0.22991 (19) | 0.5323 (2) | 0.35405 (16) | 0.0988 (15) | |
H7A1 | 0.2605 | 0.5496 | 0.3449 | 0.148* | |
H7A2 | 0.2470 | 0.5036 | 0.3826 | 0.148* | |
H7A3 | 0.2112 | 0.5610 | 0.3681 | 0.148* | |
C8 | 0.04293 (13) | 0.46755 (12) | 0.13917 (15) | 0.0567 (8) | |
C8C | 0.01071 (17) | 0.50516 (17) | 0.09004 (18) | 0.0867 (12) | |
H8C1 | −0.0138 | 0.5314 | 0.0999 | 0.130* | |
H8C2 | −0.0136 | 0.4822 | 0.0584 | 0.130* | |
H8C3 | 0.0387 | 0.5262 | 0.0800 | 0.130* | |
C8B | 0.00130 (16) | 0.43686 (15) | 0.1586 (2) | 0.0833 (12) | |
H8B1 | 0.0234 | 0.4143 | 0.1913 | 0.125* | |
H8B2 | −0.0238 | 0.4124 | 0.1288 | 0.125* | |
H8B3 | −0.0225 | 0.4641 | 0.1681 | 0.125* | |
C8A | 0.08235 (17) | 0.42677 (16) | 0.1266 (2) | 0.0884 (13) | |
H8A1 | 0.1091 | 0.4475 | 0.1146 | 0.133* | |
H8A2 | 0.0589 | 0.4012 | 0.0969 | 0.133* | |
H8A3 | 0.1045 | 0.4051 | 0.1600 | 0.133* | |
C9 | 0.05082 (13) | 0.63883 (12) | 0.22168 (16) | 0.0576 (8) | |
C9C | 0.0225 (2) | 0.59328 (16) | 0.2422 (2) | 0.0958 (16) | |
H9C1 | −0.0029 | 0.5709 | 0.2106 | 0.144* | |
H9C2 | −0.0004 | 0.6102 | 0.2610 | 0.144* | |
H9C3 | 0.0525 | 0.5691 | 0.2682 | 0.144* | |
C9B | 0.00486 (17) | 0.67607 (16) | 0.1799 (2) | 0.0860 (13) | |
H9B1 | 0.0238 | 0.7058 | 0.1673 | 0.129* | |
H9B2 | −0.0193 | 0.6929 | 0.1975 | 0.129* | |
H9B3 | −0.0195 | 0.6535 | 0.1480 | 0.129* | |
C9A | 0.0932 (2) | 0.67350 (19) | 0.2679 (2) | 0.0930 (14) | |
H9A1 | 0.1232 | 0.6491 | 0.2935 | 0.139* | |
H9A2 | 0.0726 | 0.6926 | 0.2879 | 0.139* | |
H9A3 | 0.1112 | 0.7014 | 0.2522 | 0.139* | |
C10 | 0.29911 (15) | 0.73603 (14) | 0.35412 (15) | 0.0634 (8) | |
C10A | 0.2780 (6) | 0.6799 (4) | 0.3698 (6) | 0.091 (3) | 0.67 (2) |
H10A | 0.2438 | 0.6666 | 0.3383 | 0.137* | 0.67 (2) |
H10B | 0.2680 | 0.6857 | 0.4020 | 0.137* | 0.67 (2) |
H10C | 0.3090 | 0.6519 | 0.3789 | 0.137* | 0.67 (2) |
C10B | 0.2442 (7) | 0.7711 (5) | 0.3288 (7) | 0.092 (4) | 0.67 (2) |
H10D | 0.2539 | 0.8079 | 0.3183 | 0.139* | 0.67 (2) |
H10E | 0.2266 | 0.7758 | 0.3559 | 0.139* | 0.67 (2) |
H10F | 0.2167 | 0.7522 | 0.2957 | 0.139* | 0.67 (2) |
C10C | 0.3477 (6) | 0.7621 (10) | 0.3966 (6) | 0.137 (7) | 0.67 (2) |
H10G | 0.3816 | 0.7375 | 0.4068 | 0.206* | 0.67 (2) |
H10H | 0.3388 | 0.7690 | 0.4293 | 0.206* | 0.67 (2) |
H10I | 0.3562 | 0.7978 | 0.3828 | 0.206* | 0.67 (2) |
C10D | 0.3138 (16) | 0.6921 (7) | 0.3992 (11) | 0.090 (8) | 0.33 (2) |
H10J | 0.2947 | 0.7015 | 0.4244 | 0.135* | 0.33 (2) |
H10K | 0.3559 | 0.6909 | 0.4201 | 0.135* | 0.33 (2) |
H10L | 0.3002 | 0.6554 | 0.3823 | 0.135* | 0.33 (2) |
C10E | 0.2407 (14) | 0.755 (2) | 0.3278 (12) | 0.137 (14) | 0.33 (2) |
H10M | 0.2290 | 0.7730 | 0.3552 | 0.205* | 0.33 (2) |
H10N | 0.2154 | 0.7223 | 0.3119 | 0.205* | 0.33 (2) |
H10O | 0.2375 | 0.7811 | 0.2982 | 0.205* | 0.33 (2) |
C10F | 0.3353 (12) | 0.7916 (9) | 0.3915 (12) | 0.093 (6) | 0.33 (2) |
H10P | 0.3127 | 0.8083 | 0.4109 | 0.139* | 0.33 (2) |
H10Q | 0.3410 | 0.8194 | 0.3667 | 0.139* | 0.33 (2) |
H10R | 0.3731 | 0.7793 | 0.4188 | 0.139* | 0.33 (2) |
C11 | 0.43955 (13) | 0.60540 (13) | 0.35878 (14) | 0.0582 (8) | |
C11A | 0.4131 (2) | 0.55768 (16) | 0.3776 (2) | 0.0909 (13) | |
H11A | 0.4068 | 0.5688 | 0.4108 | 0.136* | |
H11B | 0.4393 | 0.5254 | 0.3864 | 0.136* | |
H11C | 0.3759 | 0.5476 | 0.3480 | 0.136* | |
C11B | 0.49483 (19) | 0.6262 (2) | 0.4044 (2) | 0.124 (2) | |
H11D | 0.5086 | 0.6597 | 0.3915 | 0.185* | |
H11E | 0.5245 | 0.5969 | 0.4138 | 0.185* | |
H11F | 0.4872 | 0.6356 | 0.4373 | 0.185* | |
C11C | 0.45138 (18) | 0.58912 (19) | 0.30859 (19) | 0.0899 (13) | |
H11G | 0.4149 | 0.5787 | 0.2782 | 0.135* | |
H11H | 0.4781 | 0.5572 | 0.3179 | 0.135* | |
H11I | 0.4688 | 0.6209 | 0.2971 | 0.135* | |
C12 | 0.39575 (16) | 0.75177 (14) | 0.24241 (15) | 0.0671 (9) | |
C12A | 0.44408 (17) | 0.76441 (16) | 0.29842 (18) | 0.0837 (12) | |
H12A | 0.4275 | 0.7692 | 0.3264 | 0.126* | |
H12B | 0.4640 | 0.7989 | 0.2958 | 0.126* | |
H12C | 0.4718 | 0.7333 | 0.3092 | 0.126* | |
C12C | 0.3504 (2) | 0.79819 (16) | 0.2262 (2) | 0.0950 (14) | |
H12D | 0.3171 | 0.7871 | 0.1927 | 0.142* | |
H12E | 0.3673 | 0.8327 | 0.2188 | 0.142* | |
H12F | 0.3376 | 0.8046 | 0.2566 | 0.142* | |
C12B | 0.4181 (3) | 0.7428 (2) | 0.1976 (2) | 0.1160 (19) | |
H12G | 0.4479 | 0.7135 | 0.2092 | 0.174* | |
H12H | 0.4351 | 0.7777 | 0.1912 | 0.174* | |
H12I | 0.3861 | 0.7313 | 0.1633 | 0.174* | |
C13 | 0.14398 (16) | 0.85604 (14) | 0.58853 (18) | 0.0761 (11) | |
C13C | 0.1777 (2) | 0.88229 (19) | 0.6439 (2) | 0.1141 (18) | |
H13A | 0.1955 | 0.8529 | 0.6715 | 0.171* | |
H13B | 0.1515 | 0.9047 | 0.6553 | 0.171* | |
H13C | 0.2081 | 0.9064 | 0.6411 | 0.171* | |
C13B | 0.1180 (2) | 0.90076 (16) | 0.5437 (2) | 0.1076 (17) | |
H13D | 0.1490 | 0.9254 | 0.5429 | 0.161* | |
H13E | 0.0895 | 0.9229 | 0.5520 | 0.161* | |
H13F | 0.0989 | 0.8826 | 0.5074 | 0.161* | |
C13A | 0.0979 (2) | 0.81561 (19) | 0.5890 (3) | 0.1077 (17) | |
H13G | 0.0789 | 0.7986 | 0.5522 | 0.162* | |
H13H | 0.0690 | 0.8358 | 0.5985 | 0.162* | |
H13I | 0.1158 | 0.7862 | 0.6166 | 0.162* | |
C14 | 0.13754 (17) | 0.71083 (17) | 0.48022 (15) | 0.0795 (11) | |
C14C | 0.1814 (2) | 0.6772 (2) | 0.46499 (17) | 0.0954 (14) | |
H14A | 0.2147 | 0.7011 | 0.4692 | 0.143* | |
H14B | 0.1629 | 0.6644 | 0.4264 | 0.143* | |
H14C | 0.1947 | 0.6447 | 0.4897 | 0.143* | |
C14B | 0.08334 (19) | 0.6759 (2) | 0.4698 (2) | 0.1069 (16) | |
H14D | 0.0941 | 0.6414 | 0.4917 | 0.160* | |
H14E | 0.0649 | 0.6665 | 0.4302 | 0.160* | |
H14F | 0.0562 | 0.6975 | 0.4806 | 0.160* | |
C14A | 0.1227 (2) | 0.7656 (2) | 0.44913 (18) | 0.1158 (18) | |
H14G | 0.0969 | 0.7873 | 0.4616 | 0.174* | |
H14H | 0.1032 | 0.7582 | 0.4092 | 0.174* | |
H14I | 0.1583 | 0.7869 | 0.4563 | 0.174* | |
C15 | 0.31134 (17) | 0.79751 (16) | 0.56322 (19) | 0.0783 (11) | |
C15C | 0.3568 (2) | 0.7548 (2) | 0.5642 (3) | 0.130 (2) | |
H15A | 0.3689 | 0.7329 | 0.5986 | 0.195* | |
H15B | 0.3904 | 0.7743 | 0.5625 | 0.195* | |
H15C | 0.3402 | 0.7296 | 0.5323 | 0.195* | |
C15B | 0.3288 (2) | 0.8328 (3) | 0.6139 (2) | 0.124 (2) | |
H15D | 0.2957 | 0.8554 | 0.6126 | 0.186* | |
H15E | 0.3607 | 0.8576 | 0.6156 | 0.186* | |
H15F | 0.3417 | 0.8088 | 0.6468 | 0.186* | |
C15A | 0.2959 (3) | 0.8339 (2) | 0.5113 (2) | 0.132 (2) | |
H15G | 0.2787 | 0.8104 | 0.4781 | 0.198* | |
H15H | 0.3311 | 0.8518 | 0.5114 | 0.198* | |
H15I | 0.2681 | 0.8628 | 0.5112 | 0.198* | |
C16 | 0.35228 (13) | 0.45035 (11) | 0.68936 (13) | 0.0506 (7) | |
C16C | 0.40993 (17) | 0.45347 (14) | 0.73798 (16) | 0.0749 (10) | |
H16A | 0.4401 | 0.4646 | 0.7249 | 0.112* | |
H16B | 0.4195 | 0.4167 | 0.7559 | 0.112* | |
H16C | 0.4078 | 0.4812 | 0.7647 | 0.112* | |
C16B | 0.30518 (18) | 0.43333 (16) | 0.70785 (19) | 0.0798 (11) | |
H16D | 0.3041 | 0.4595 | 0.7363 | 0.120* | |
H16E | 0.3129 | 0.3954 | 0.7234 | 0.120* | |
H16F | 0.2678 | 0.4339 | 0.6760 | 0.120* | |
C16A | 0.35607 (19) | 0.41063 (13) | 0.64567 (17) | 0.0763 (11) | |
H16G | 0.3192 | 0.4108 | 0.6132 | 0.114* | |
H16H | 0.3642 | 0.3726 | 0.6610 | 0.114* | |
H16I | 0.3873 | 0.4227 | 0.6346 | 0.114* | |
C17 | 0.36233 (15) | 0.53528 (12) | 0.53808 (13) | 0.0561 (8) | |
C17C | 0.37299 (18) | 0.48735 (14) | 0.50399 (16) | 0.0723 (10) | |
H17A | 0.3875 | 0.4544 | 0.5278 | 0.109* | |
H17B | 0.4017 | 0.4992 | 0.4894 | 0.109* | |
H17C | 0.3365 | 0.4779 | 0.4730 | 0.109* | |
C17B | 0.41672 (16) | 0.55025 (17) | 0.58702 (17) | 0.0752 (10) | |
H17D | 0.4089 | 0.5820 | 0.6069 | 0.113* | |
H17E | 0.4471 | 0.5606 | 0.5741 | 0.113* | |
H17F | 0.4296 | 0.5180 | 0.6121 | 0.113* | |
C17A | 0.3363 (2) | 0.58556 (15) | 0.50055 (17) | 0.0898 (14) | |
H17G | 0.2999 | 0.5744 | 0.4704 | 0.135* | |
H17H | 0.3636 | 0.5989 | 0.4849 | 0.135* | |
H17I | 0.3286 | 0.6156 | 0.5223 | 0.135* | |
C18 | 0.18911 (14) | 0.47531 (16) | 0.54054 (17) | 0.0803 (13) | |
C18C | 0.1679 (2) | 0.5242 (2) | 0.50217 (19) | 0.1091 (18) | |
H18A | 0.1565 | 0.5545 | 0.5211 | 0.164* | |
H18B | 0.1343 | 0.5129 | 0.4690 | 0.164* | |
H18C | 0.1989 | 0.5374 | 0.4912 | 0.164* | |
C18B | 0.14348 (18) | 0.4546 (2) | 0.5613 (2) | 0.123 (2) | |
H18D | 0.1590 | 0.4227 | 0.5864 | 0.185* | |
H18E | 0.1086 | 0.4430 | 0.5296 | 0.185* | |
H18F | 0.1336 | 0.4850 | 0.5813 | 0.185* | |
C18A | 0.20994 (19) | 0.42797 (19) | 0.5132 (2) | 0.1111 (19) | |
H18G | 0.2416 | 0.4417 | 0.5035 | 0.167* | |
H18H | 0.1777 | 0.4155 | 0.4794 | 0.167* | |
H18I | 0.2238 | 0.3965 | 0.5391 | 0.167* | |
C19 | 0.13302 (16) | 0.69608 (15) | 0.76701 (18) | 0.0733 (11) | |
C19C | 0.1856 (2) | 0.6775 (2) | 0.81643 (19) | 0.0940 (13) | |
H19A | 0.1842 | 0.6368 | 0.8208 | 0.141* | |
H19B | 0.1859 | 0.6961 | 0.8499 | 0.141* | |
H19C | 0.2207 | 0.6875 | 0.8107 | 0.141* | |
C19B | 0.0783 (2) | 0.6762 (2) | 0.7737 (3) | 0.1152 (19) | |
H19D | 0.0441 | 0.6877 | 0.7413 | 0.173* | |
H19E | 0.0767 | 0.6928 | 0.8073 | 0.173* | |
H19F | 0.0790 | 0.6352 | 0.7769 | 0.173* | |
C19A | 0.1333 (3) | 0.75826 (18) | 0.7582 (3) | 0.124 (2) | |
H19G | 0.1680 | 0.7686 | 0.7519 | 0.186* | |
H19H | 0.1335 | 0.7778 | 0.7912 | 0.186* | |
H19I | 0.0986 | 0.7689 | 0.7259 | 0.186* | |
C20 | 0.00568 (15) | 0.6261 (2) | 0.6062 (2) | 0.1063 (17) | |
C20C | −0.05141 (18) | 0.6196 (3) | 0.6148 (3) | 0.170 (3) | |
H20A | −0.0574 | 0.5800 | 0.6210 | 0.256* | |
H20B | −0.0839 | 0.6330 | 0.5818 | 0.256* | |
H20C | −0.0492 | 0.6416 | 0.6472 | 0.256* | |
C20B | 0.0052 (2) | 0.5901 (3) | 0.5581 (3) | 0.139 (2) | |
H20D | 0.0424 | 0.5939 | 0.5544 | 0.208* | |
H20E | −0.0263 | 0.6023 | 0.5237 | 0.208* | |
H20F | −0.0008 | 0.5508 | 0.5654 | 0.208* | |
C20A | 0.0194 (2) | 0.6863 (2) | 0.5994 (3) | 0.150 (3) | |
H20G | 0.0214 | 0.7078 | 0.6319 | 0.224* | |
H20H | −0.0110 | 0.7018 | 0.5659 | 0.224* | |
H20I | 0.0568 | 0.6884 | 0.5958 | 0.224* | |
C21 | 0.1367 (2) | 0.50654 (15) | 0.7428 (2) | 0.0812 (12) | |
C21A | 0.1285 (6) | 0.4893 (4) | 0.7942 (5) | 0.111 (4) | 0.654 (14) |
H21A | 0.1599 | 0.5050 | 0.8268 | 0.166* | 0.654 (14) |
H21B | 0.1293 | 0.4484 | 0.7969 | 0.166* | 0.654 (14) |
H21C | 0.0911 | 0.5033 | 0.7925 | 0.166* | 0.654 (14) |
C21B | 0.0833 (3) | 0.4805 (3) | 0.6925 (4) | 0.089 (3) | 0.654 (14) |
H21D | 0.0846 | 0.4396 | 0.6954 | 0.133* | 0.654 (14) |
H21E | 0.0854 | 0.4917 | 0.6573 | 0.133* | 0.654 (14) |
H21F | 0.0469 | 0.4942 | 0.6936 | 0.133* | 0.654 (14) |
C21C | 0.1908 (3) | 0.4839 (3) | 0.7405 (5) | 0.089 (3) | 0.654 (14) |
H21G | 0.1916 | 0.4925 | 0.7042 | 0.134* | 0.654 (14) |
H21H | 0.1920 | 0.4432 | 0.7458 | 0.134* | 0.654 (14) |
H21I | 0.2244 | 0.5011 | 0.7698 | 0.134* | 0.654 (14) |
C21D | 0.0976 (11) | 0.5027 (10) | 0.7700 (15) | 0.175 (15) | 0.346 (14) |
H21J | 0.0987 | 0.4647 | 0.7845 | 0.263* | 0.346 (14) |
H21K | 0.0581 | 0.5112 | 0.7434 | 0.263* | 0.346 (14) |
H21L | 0.1089 | 0.5296 | 0.8007 | 0.263* | 0.346 (14) |
C21E | 0.1331 (14) | 0.4824 (5) | 0.6891 (10) | 0.159 (13) | 0.346 (14) |
H21M | 0.1008 | 0.4998 | 0.6585 | 0.239* | 0.346 (14) |
H21N | 0.1267 | 0.4419 | 0.6890 | 0.239* | 0.346 (14) |
H21O | 0.1694 | 0.4897 | 0.6845 | 0.239* | 0.346 (14) |
C21F | 0.2023 (9) | 0.4948 (8) | 0.7898 (13) | 0.136 (9) | 0.346 (14) |
H21P | 0.2075 | 0.4545 | 0.7975 | 0.204* | 0.346 (14) |
H21Q | 0.2074 | 0.5149 | 0.8241 | 0.204* | 0.346 (14) |
H21R | 0.2311 | 0.5080 | 0.7759 | 0.204* | 0.346 (14) |
C22 | 0.46798 (11) | 0.64053 (13) | 0.76089 (14) | 0.0518 (7) | |
C22C | 0.45662 (17) | 0.68494 (15) | 0.71584 (19) | 0.0792 (12) | |
H22A | 0.4324 | 0.6690 | 0.6796 | 0.119* | |
H22B | 0.4936 | 0.6974 | 0.7152 | 0.119* | |
H22C | 0.4366 | 0.7170 | 0.7238 | 0.119* | |
C22B | 0.49147 (13) | 0.58717 (14) | 0.74619 (16) | 0.0656 (9) | |
H22D | 0.4978 | 0.5593 | 0.7754 | 0.098* | |
H22E | 0.5283 | 0.5952 | 0.7428 | 0.098* | |
H22F | 0.4635 | 0.5726 | 0.7108 | 0.098* | |
C22A | 0.50791 (14) | 0.66125 (19) | 0.81751 (18) | 0.0873 (13) | |
H22G | 0.4912 | 0.6948 | 0.8270 | 0.131* | |
H22H | 0.5458 | 0.6704 | 0.8171 | 0.131* | |
H22I | 0.5126 | 0.6320 | 0.8452 | 0.131* | |
C23 | 0.40361 (14) | 0.59959 (18) | 0.89475 (14) | 0.0695 (10) | |
C23C | 0.4080 (2) | 0.54440 (18) | 0.86758 (19) | 0.0951 (14) | |
H23A | 0.3723 | 0.5382 | 0.8346 | 0.143* | |
H23B | 0.4135 | 0.5137 | 0.8940 | 0.143* | |
H23C | 0.4412 | 0.5458 | 0.8566 | 0.143* | |
C23B | 0.34951 (16) | 0.6009 (2) | 0.90776 (17) | 0.0968 (15) | |
H23D | 0.3466 | 0.6375 | 0.9235 | 0.145* | |
H23E | 0.3521 | 0.5714 | 0.9346 | 0.145* | |
H23F | 0.3151 | 0.5947 | 0.8736 | 0.145* | |
C23A | 0.45739 (18) | 0.6109 (3) | 0.94593 (17) | 0.1157 (19) | |
H23G | 0.4912 | 0.6117 | 0.9360 | 0.174* | |
H23H | 0.4624 | 0.5811 | 0.9732 | 0.174* | |
H23I | 0.4536 | 0.6470 | 0.9619 | 0.174* | |
C24 | 0.37161 (16) | 0.77265 (13) | 0.81258 (16) | 0.0693 (10) | |
C24C | 0.3645 (3) | 0.82043 (15) | 0.7718 (2) | 0.1159 (18) | |
H24A | 0.4002 | 0.8244 | 0.7652 | 0.174* | |
H24B | 0.3568 | 0.8554 | 0.7873 | 0.174* | |
H24C | 0.3320 | 0.8122 | 0.7366 | 0.174* | |
C24B | 0.4254 (2) | 0.77977 (19) | 0.8644 (2) | 0.1129 (18) | |
H24D | 0.4296 | 0.7477 | 0.8891 | 0.169* | |
H24E | 0.4223 | 0.8143 | 0.8834 | 0.169* | |
H24F | 0.4593 | 0.7821 | 0.8547 | 0.169* | |
C24A | 0.3177 (2) | 0.76691 (18) | 0.8242 (2) | 0.0956 (14) | |
H24G | 0.2849 | 0.7571 | 0.7899 | 0.143* | |
H24H | 0.3097 | 0.8025 | 0.8385 | 0.143* | |
H24I | 0.3235 | 0.7374 | 0.8520 | 0.143* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ga1 | 0.02456 (13) | 0.03883 (13) | 0.03213 (15) | 0.00143 (10) | 0.01029 (11) | 0.00557 (10) |
Ga2 | 0.02603 (13) | 0.04128 (14) | 0.03333 (16) | 0.00412 (10) | 0.00514 (11) | −0.00576 (11) |
S1 | 0.0670 (5) | 0.0416 (3) | 0.0599 (5) | 0.0138 (3) | 0.0443 (4) | 0.0145 (3) |
S2 | 0.0343 (3) | 0.0388 (3) | 0.0345 (3) | 0.0005 (2) | 0.0108 (3) | −0.0025 (2) |
S3 | 0.0308 (3) | 0.0381 (3) | 0.0409 (4) | −0.0023 (2) | 0.0126 (3) | −0.0029 (2) |
S4 | 0.0388 (4) | 0.0579 (4) | 0.0410 (4) | −0.0158 (3) | −0.0014 (3) | 0.0177 (3) |
S5 | 0.0779 (5) | 0.0423 (3) | 0.0400 (4) | 0.0133 (3) | 0.0148 (4) | −0.0014 (3) |
S6 | 0.0387 (3) | 0.0411 (3) | 0.0363 (4) | 0.0062 (2) | 0.0130 (3) | −0.0042 (3) |
S7 | 0.0316 (3) | 0.0838 (5) | 0.0542 (5) | −0.0111 (3) | 0.0099 (3) | −0.0245 (4) |
S8 | 0.0262 (3) | 0.0461 (3) | 0.0337 (3) | −0.0038 (2) | 0.0077 (2) | −0.0017 (2) |
Si1 | 0.0464 (4) | 0.0438 (4) | 0.0491 (5) | 0.0154 (3) | 0.0261 (4) | 0.0117 (3) |
Si2 | 0.0360 (4) | 0.0302 (3) | 0.0394 (4) | 0.0044 (3) | 0.0120 (3) | 0.0014 (3) |
Si3 | 0.0294 (3) | 0.0361 (3) | 0.0450 (4) | −0.0058 (3) | 0.0138 (3) | −0.0005 (3) |
Si4 | 0.0333 (4) | 0.0468 (4) | 0.0374 (4) | −0.0046 (3) | 0.0110 (3) | 0.0027 (3) |
Si5 | 0.0422 (4) | 0.0594 (4) | 0.0416 (5) | 0.0146 (3) | 0.0090 (4) | 0.0067 (3) |
Si6 | 0.0351 (4) | 0.0415 (3) | 0.0368 (4) | 0.0026 (3) | 0.0081 (3) | −0.0098 (3) |
Si7 | 0.0349 (4) | 0.0585 (5) | 0.0713 (6) | −0.0044 (3) | 0.0217 (4) | −0.0158 (4) |
Si8 | 0.0301 (3) | 0.0458 (4) | 0.0306 (4) | −0.0062 (3) | 0.0073 (3) | −0.0048 (3) |
O1 | 0.0548 (13) | 0.0784 (14) | 0.0741 (17) | 0.0164 (11) | 0.0332 (12) | 0.0088 (12) |
O2 | 0.0719 (15) | 0.0575 (12) | 0.0742 (17) | 0.0095 (11) | 0.0238 (13) | 0.0047 (11) |
O4 | 0.0535 (11) | 0.0403 (9) | 0.0411 (11) | 0.0071 (8) | 0.0204 (9) | 0.0097 (8) |
O5 | 0.0563 (12) | 0.0325 (9) | 0.0618 (13) | 0.0111 (8) | 0.0243 (10) | 0.0013 (8) |
O6 | 0.0348 (9) | 0.0389 (9) | 0.0406 (11) | 0.0002 (7) | 0.0047 (8) | 0.0018 (7) |
O7 | 0.0433 (10) | 0.0537 (10) | 0.0442 (12) | −0.0104 (8) | 0.0158 (9) | 0.0063 (8) |
O8 | 0.0404 (10) | 0.0412 (9) | 0.0635 (14) | −0.0124 (8) | 0.0197 (10) | −0.0048 (8) |
O9 | 0.0357 (9) | 0.0398 (9) | 0.0567 (12) | −0.0023 (7) | 0.0256 (9) | −0.0006 (8) |
O10 | 0.0674 (14) | 0.0558 (11) | 0.0623 (15) | 0.0096 (10) | 0.0336 (12) | 0.0070 (10) |
O11 | 0.0406 (10) | 0.0583 (11) | 0.0420 (12) | 0.0010 (8) | 0.0024 (9) | −0.0050 (9) |
O12 | 0.0553 (12) | 0.0580 (11) | 0.0488 (13) | −0.0247 (9) | 0.0235 (10) | −0.0043 (9) |
O13 | 0.0594 (13) | 0.0593 (12) | 0.0690 (16) | 0.0158 (10) | 0.0148 (12) | 0.0155 (11) |
O14 | 0.0555 (13) | 0.0731 (13) | 0.0434 (13) | 0.0113 (10) | 0.0043 (10) | −0.0038 (10) |
O15 | 0.0559 (14) | 0.116 (2) | 0.0536 (15) | 0.0052 (13) | 0.0204 (12) | −0.0004 (13) |
O16 | 0.0389 (9) | 0.0372 (8) | 0.0398 (11) | 0.0029 (7) | 0.0134 (8) | −0.0020 (7) |
O17 | 0.0549 (12) | 0.0526 (10) | 0.0399 (11) | 0.0100 (9) | 0.0183 (9) | −0.0092 (8) |
O18 | 0.0419 (11) | 0.0566 (11) | 0.0611 (14) | −0.0088 (9) | 0.0092 (10) | −0.0238 (10) |
O19 | 0.0479 (12) | 0.0615 (12) | 0.0758 (16) | −0.0075 (9) | 0.0290 (11) | −0.0178 (11) |
O20 | 0.0393 (12) | 0.0926 (17) | 0.116 (2) | −0.0159 (11) | 0.0314 (14) | −0.0251 (15) |
O21 | 0.0989 (19) | 0.0614 (14) | 0.0829 (19) | 0.0056 (12) | 0.0451 (16) | −0.0043 (12) |
O22 | 0.0253 (8) | 0.0492 (9) | 0.0355 (10) | −0.0054 (7) | 0.0093 (7) | −0.0011 (7) |
O23 | 0.0409 (10) | 0.0768 (13) | 0.0304 (10) | −0.0079 (9) | 0.0051 (8) | −0.0048 (9) |
O24 | 0.0514 (11) | 0.0453 (10) | 0.0524 (13) | −0.0111 (8) | 0.0148 (10) | −0.0135 (8) |
O3 | 0.0956 (17) | 0.0495 (11) | 0.0733 (16) | 0.0293 (11) | 0.0549 (14) | 0.0260 (10) |
Li2 | 0.035 (2) | 0.050 (2) | 0.035 (2) | 0.0026 (18) | 0.0080 (19) | −0.0067 (18) |
Li1 | 0.035 (2) | 0.044 (2) | 0.051 (3) | 0.0029 (17) | 0.016 (2) | 0.0089 (19) |
C1 | 0.0413 (16) | 0.093 (2) | 0.053 (2) | 0.0056 (15) | 0.0214 (15) | 0.0093 (17) |
C1C | 0.082 (3) | 0.152 (4) | 0.056 (3) | 0.016 (3) | 0.015 (2) | 0.013 (3) |
C1B | 0.069 (2) | 0.100 (3) | 0.063 (2) | −0.0059 (19) | 0.035 (2) | 0.0025 (19) |
C1A | 0.079 (3) | 0.136 (4) | 0.114 (4) | 0.046 (3) | 0.066 (3) | 0.028 (3) |
C2 | 0.096 (3) | 0.070 (2) | 0.054 (2) | −0.006 (2) | 0.012 (2) | −0.0037 (17) |
C2C | 0.125 (4) | 0.092 (3) | 0.067 (3) | 0.006 (3) | 0.022 (3) | 0.019 (2) |
C2B | 0.147 (5) | 0.097 (3) | 0.117 (4) | 0.016 (3) | 0.069 (4) | −0.018 (3) |
C2A | 0.091 (4) | 0.151 (5) | 0.179 (7) | −0.023 (4) | 0.024 (4) | 0.004 (5) |
C3 | 0.087 (3) | 0.0529 (17) | 0.088 (3) | 0.0337 (17) | 0.054 (2) | 0.0339 (17) |
C3C | 0.131 (4) | 0.060 (2) | 0.120 (4) | 0.048 (2) | 0.076 (3) | 0.024 (2) |
C3B | 0.104 (3) | 0.053 (2) | 0.194 (6) | 0.012 (2) | 0.086 (4) | 0.019 (3) |
C3A | 0.136 (4) | 0.128 (4) | 0.093 (4) | 0.082 (3) | 0.062 (3) | 0.056 (3) |
C4 | 0.068 (2) | 0.0549 (16) | 0.058 (2) | 0.0121 (14) | 0.0331 (17) | 0.0255 (14) |
C4C | 0.091 (3) | 0.069 (2) | 0.094 (3) | 0.0193 (19) | 0.044 (2) | 0.047 (2) |
C4B | 0.068 (2) | 0.093 (3) | 0.092 (3) | −0.015 (2) | 0.032 (2) | 0.024 (2) |
C4A | 0.133 (4) | 0.085 (3) | 0.088 (3) | 0.024 (2) | 0.080 (3) | 0.030 (2) |
C6 | 0.061 (2) | 0.077 (2) | 0.050 (2) | −0.0191 (17) | −0.0084 (16) | 0.0047 (16) |
C6C | 0.048 (2) | 0.122 (3) | 0.070 (3) | −0.027 (2) | 0.0010 (18) | −0.007 (2) |
C6B | 0.087 (3) | 0.172 (5) | 0.089 (4) | −0.035 (3) | −0.039 (3) | 0.063 (3) |
C6A | 0.118 (4) | 0.153 (5) | 0.101 (4) | −0.042 (3) | 0.044 (3) | −0.075 (4) |
C7 | 0.0575 (19) | 0.075 (2) | 0.056 (2) | −0.0082 (16) | 0.0188 (16) | 0.0283 (16) |
C7C | 0.081 (3) | 0.099 (3) | 0.087 (3) | −0.019 (2) | 0.033 (2) | 0.039 (2) |
C7B | 0.080 (3) | 0.088 (3) | 0.103 (4) | 0.027 (2) | 0.035 (3) | 0.042 (2) |
C7A | 0.086 (3) | 0.131 (3) | 0.052 (2) | −0.033 (3) | −0.003 (2) | 0.034 (2) |
C8 | 0.0436 (16) | 0.0474 (15) | 0.071 (2) | −0.0156 (12) | 0.0135 (15) | −0.0151 (14) |
C8C | 0.064 (2) | 0.090 (3) | 0.079 (3) | −0.028 (2) | −0.002 (2) | −0.007 (2) |
C8B | 0.066 (2) | 0.067 (2) | 0.118 (4) | −0.0376 (18) | 0.037 (2) | −0.021 (2) |
C8A | 0.067 (2) | 0.075 (2) | 0.118 (4) | −0.0128 (18) | 0.031 (2) | −0.043 (2) |
C9 | 0.0534 (18) | 0.0513 (16) | 0.085 (3) | −0.0030 (13) | 0.0457 (18) | −0.0101 (15) |
C9C | 0.111 (3) | 0.072 (2) | 0.161 (5) | −0.003 (2) | 0.114 (4) | 0.002 (2) |
C9B | 0.073 (2) | 0.075 (2) | 0.125 (4) | 0.0288 (19) | 0.056 (3) | 0.001 (2) |
C9A | 0.094 (3) | 0.111 (3) | 0.091 (3) | −0.019 (2) | 0.055 (3) | −0.045 (3) |
C10 | 0.065 (2) | 0.074 (2) | 0.058 (2) | 0.0061 (16) | 0.0313 (18) | −0.0041 (16) |
C10A | 0.102 (7) | 0.120 (6) | 0.075 (7) | 0.028 (5) | 0.060 (6) | 0.022 (5) |
C10B | 0.078 (7) | 0.071 (5) | 0.123 (9) | 0.017 (3) | 0.035 (6) | −0.026 (4) |
C10C | 0.098 (7) | 0.227 (19) | 0.087 (8) | −0.027 (10) | 0.037 (6) | −0.098 (12) |
C10D | 0.15 (2) | 0.079 (10) | 0.070 (13) | 0.030 (11) | 0.075 (15) | 0.026 (9) |
C10E | 0.094 (18) | 0.27 (4) | 0.063 (14) | 0.04 (2) | 0.052 (13) | −0.01 (2) |
C10F | 0.103 (14) | 0.090 (11) | 0.097 (12) | −0.028 (10) | 0.051 (11) | −0.041 (10) |
C11 | 0.0415 (16) | 0.0623 (17) | 0.053 (2) | 0.0091 (13) | −0.0002 (14) | −0.0039 (14) |
C11A | 0.106 (3) | 0.080 (3) | 0.083 (3) | 0.025 (2) | 0.033 (3) | 0.020 (2) |
C11B | 0.072 (3) | 0.112 (3) | 0.111 (4) | 0.022 (2) | −0.045 (3) | −0.022 (3) |
C11C | 0.063 (2) | 0.118 (3) | 0.089 (3) | 0.025 (2) | 0.031 (2) | −0.009 (2) |
C12 | 0.072 (2) | 0.070 (2) | 0.064 (2) | −0.0359 (17) | 0.0318 (19) | −0.0029 (16) |
C12A | 0.067 (2) | 0.083 (2) | 0.095 (3) | −0.0408 (19) | 0.026 (2) | −0.018 (2) |
C12C | 0.107 (3) | 0.069 (2) | 0.093 (3) | −0.026 (2) | 0.023 (3) | 0.017 (2) |
C12B | 0.154 (5) | 0.118 (3) | 0.116 (4) | −0.076 (3) | 0.096 (4) | −0.023 (3) |
C13 | 0.064 (2) | 0.0552 (18) | 0.093 (3) | 0.0242 (16) | 0.014 (2) | −0.0030 (18) |
C13C | 0.120 (4) | 0.093 (3) | 0.099 (4) | 0.032 (3) | 0.011 (3) | −0.024 (3) |
C13B | 0.092 (3) | 0.064 (2) | 0.126 (4) | 0.033 (2) | −0.001 (3) | 0.015 (2) |
C13A | 0.077 (3) | 0.097 (3) | 0.165 (5) | 0.019 (2) | 0.065 (3) | −0.006 (3) |
C14 | 0.073 (2) | 0.098 (3) | 0.042 (2) | 0.023 (2) | −0.0048 (18) | −0.0033 (18) |
C14C | 0.101 (3) | 0.127 (4) | 0.051 (2) | 0.019 (3) | 0.022 (2) | −0.017 (2) |
C14B | 0.068 (3) | 0.136 (4) | 0.079 (3) | 0.008 (3) | −0.010 (2) | −0.021 (3) |
C14A | 0.133 (4) | 0.121 (4) | 0.052 (3) | 0.030 (3) | −0.009 (3) | 0.020 (2) |
C15 | 0.071 (2) | 0.084 (2) | 0.093 (3) | 0.0064 (19) | 0.046 (2) | 0.018 (2) |
C15C | 0.075 (3) | 0.107 (4) | 0.215 (7) | 0.011 (3) | 0.064 (4) | 0.030 (4) |
C15B | 0.081 (3) | 0.200 (6) | 0.093 (4) | −0.050 (4) | 0.038 (3) | −0.026 (4) |
C15A | 0.226 (7) | 0.087 (3) | 0.108 (4) | 0.007 (4) | 0.093 (5) | 0.019 (3) |
C16 | 0.0585 (18) | 0.0423 (14) | 0.0535 (19) | 0.0041 (12) | 0.0247 (15) | 0.0077 (12) |
C16C | 0.076 (2) | 0.064 (2) | 0.069 (2) | 0.0159 (17) | 0.012 (2) | 0.0188 (17) |
C16B | 0.086 (3) | 0.077 (2) | 0.090 (3) | −0.0057 (19) | 0.049 (2) | 0.018 (2) |
C16A | 0.113 (3) | 0.0426 (16) | 0.080 (3) | 0.0153 (17) | 0.045 (2) | −0.0012 (15) |
C17 | 0.079 (2) | 0.0547 (16) | 0.0441 (18) | 0.0154 (15) | 0.0343 (17) | 0.0036 (13) |
C17C | 0.105 (3) | 0.0644 (19) | 0.063 (2) | 0.0259 (19) | 0.050 (2) | 0.0011 (16) |
C17B | 0.070 (2) | 0.095 (3) | 0.074 (3) | −0.0087 (19) | 0.042 (2) | −0.007 (2) |
C17A | 0.158 (4) | 0.067 (2) | 0.060 (2) | 0.041 (2) | 0.059 (3) | 0.0173 (17) |
C18 | 0.0458 (18) | 0.085 (2) | 0.084 (3) | −0.0049 (17) | −0.0024 (18) | −0.055 (2) |
C18C | 0.083 (3) | 0.125 (4) | 0.074 (3) | 0.028 (3) | −0.018 (2) | −0.041 (3) |
C18B | 0.057 (2) | 0.139 (4) | 0.157 (5) | −0.048 (3) | 0.023 (3) | −0.085 (4) |
C18A | 0.079 (3) | 0.106 (3) | 0.120 (4) | −0.007 (2) | 0.009 (3) | −0.082 (3) |
C19 | 0.065 (2) | 0.074 (2) | 0.094 (3) | −0.0056 (17) | 0.045 (2) | −0.031 (2) |
C19C | 0.090 (3) | 0.126 (3) | 0.080 (3) | −0.012 (3) | 0.049 (3) | −0.034 (3) |
C19B | 0.085 (3) | 0.143 (4) | 0.152 (5) | −0.012 (3) | 0.084 (3) | −0.055 (4) |
C19A | 0.147 (5) | 0.072 (3) | 0.165 (6) | 0.006 (3) | 0.074 (4) | −0.042 (3) |
C20 | 0.0301 (18) | 0.125 (4) | 0.136 (5) | −0.008 (2) | 0.002 (2) | −0.025 (3) |
C20C | 0.033 (2) | 0.207 (7) | 0.258 (9) | −0.016 (3) | 0.043 (4) | −0.067 (6) |
C20B | 0.063 (3) | 0.189 (6) | 0.125 (5) | −0.026 (3) | −0.005 (3) | −0.049 (4) |
C20A | 0.078 (3) | 0.124 (4) | 0.188 (7) | 0.004 (3) | −0.012 (4) | 0.026 (4) |
C21 | 0.095 (3) | 0.061 (2) | 0.105 (4) | 0.0031 (19) | 0.058 (3) | 0.008 (2) |
C21A | 0.146 (10) | 0.088 (5) | 0.120 (8) | 0.007 (6) | 0.075 (7) | 0.021 (5) |
C21B | 0.073 (5) | 0.065 (4) | 0.124 (7) | −0.019 (3) | 0.034 (4) | −0.008 (3) |
C21C | 0.066 (4) | 0.062 (3) | 0.147 (10) | 0.004 (3) | 0.049 (5) | 0.008 (4) |
C21D | 0.125 (18) | 0.126 (15) | 0.33 (4) | −0.002 (13) | 0.14 (2) | 0.10 (2) |
C21E | 0.27 (4) | 0.048 (7) | 0.19 (2) | −0.024 (12) | 0.13 (3) | −0.015 (9) |
C21F | 0.155 (18) | 0.104 (12) | 0.19 (3) | 0.027 (11) | 0.108 (19) | 0.037 (13) |
C22 | 0.0287 (13) | 0.0697 (18) | 0.060 (2) | −0.0108 (12) | 0.0212 (13) | −0.0029 (14) |
C22C | 0.077 (2) | 0.076 (2) | 0.108 (3) | −0.0066 (18) | 0.062 (2) | 0.018 (2) |
C22B | 0.0399 (16) | 0.084 (2) | 0.079 (3) | 0.0006 (15) | 0.0300 (17) | −0.0023 (18) |
C22A | 0.0357 (17) | 0.130 (3) | 0.090 (3) | −0.0265 (19) | 0.0183 (18) | −0.036 (3) |
C23 | 0.0480 (18) | 0.119 (3) | 0.0340 (18) | 0.0010 (18) | 0.0086 (15) | 0.0241 (18) |
C23C | 0.102 (3) | 0.092 (3) | 0.081 (3) | 0.018 (2) | 0.025 (3) | 0.042 (2) |
C23B | 0.059 (2) | 0.180 (5) | 0.053 (2) | −0.014 (3) | 0.0232 (19) | 0.026 (3) |
C23A | 0.058 (2) | 0.225 (6) | 0.043 (2) | −0.011 (3) | −0.0023 (19) | 0.036 (3) |
C24 | 0.069 (2) | 0.0502 (17) | 0.077 (3) | −0.0124 (15) | 0.0163 (19) | −0.0296 (16) |
C24C | 0.161 (5) | 0.0421 (19) | 0.129 (4) | −0.014 (2) | 0.040 (4) | −0.018 (2) |
C24B | 0.098 (3) | 0.099 (3) | 0.106 (4) | −0.018 (3) | 0.001 (3) | −0.062 (3) |
C24A | 0.094 (3) | 0.092 (3) | 0.103 (4) | 0.007 (2) | 0.041 (3) | −0.042 (2) |
Ga1—S4 | 2.2234 (11) | C10—C10B | 1.523 (14) |
Ga1—S1 | 2.2261 (9) | C10—C10A | 1.553 (10) |
Ga1—S3 | 2.3353 (8) | C10—C10F | 1.686 (19) |
Ga1—S2 | 2.3363 (7) | C10A—H10A | 0.9800 |
Ga1—Li1 | 3.057 (4) | C10A—H10B | 0.9800 |
Ga2—S5 | 2.2280 (9) | C10A—H10C | 0.9800 |
Ga2—S7 | 2.2285 (9) | C10B—H10D | 0.9800 |
Ga2—S8 | 2.3231 (10) | C10B—H10E | 0.9800 |
Ga2—S6 | 2.3302 (8) | C10B—H10F | 0.9800 |
Ga2—Li2 | 3.102 (4) | C10C—H10G | 0.9800 |
S1—Si1 | 2.0994 (10) | C10C—H10H | 0.9800 |
S2—Si2 | 2.1065 (12) | C10C—H10I | 0.9800 |
S2—Li1 | 2.534 (4) | C10D—H10J | 0.9800 |
S3—Si3 | 2.1086 (11) | C10D—H10K | 0.9800 |
S3—Li1 | 2.502 (4) | C10D—H10L | 0.9800 |
S4—Si4 | 2.1049 (10) | C10E—H10M | 0.9800 |
S5—Si5 | 2.1016 (13) | C10E—H10N | 0.9800 |
S6—Si6 | 2.1053 (10) | C10E—H10O | 0.9800 |
S6—Li2 | 2.524 (5) | C10F—H10P | 0.9800 |
S7—Si7 | 2.1056 (13) | C10F—H10Q | 0.9800 |
S8—Si8 | 2.1045 (10) | C10F—H10R | 0.9800 |
S8—Li2 | 2.526 (4) | C11—C11A | 1.496 (5) |
Si1—O3 | 1.589 (2) | C11—C11C | 1.508 (5) |
Si1—O1 | 1.602 (2) | C11—C11B | 1.514 (5) |
Si1—O2 | 1.636 (3) | C11A—H11A | 0.9800 |
Si2—O4 | 1.602 (2) | C11A—H11B | 0.9800 |
Si2—O5 | 1.6077 (17) | C11A—H11C | 0.9800 |
Si2—O6 | 1.6549 (18) | C11B—H11D | 0.9800 |
Si2—Li1 | 2.815 (4) | C11B—H11E | 0.9800 |
Si3—O7 | 1.597 (2) | C11B—H11F | 0.9800 |
Si3—O8 | 1.6086 (17) | C11C—H11G | 0.9800 |
Si3—O9 | 1.6551 (18) | C11C—H11H | 0.9800 |
Si3—Li1 | 2.804 (4) | C11C—H11I | 0.9800 |
Si4—O10 | 1.602 (2) | C12—C12B | 1.501 (6) |
Si4—O12 | 1.607 (2) | C12—C12A | 1.521 (5) |
Si4—O11 | 1.616 (2) | C12—C12C | 1.524 (6) |
Si5—O14 | 1.605 (2) | C12A—H12A | 0.9800 |
Si5—O15 | 1.613 (3) | C12A—H12B | 0.9800 |
Si5—O13 | 1.614 (2) | C12A—H12C | 0.9800 |
Si6—O18 | 1.600 (2) | C12C—H12D | 0.9800 |
Si6—O17 | 1.612 (2) | C12C—H12E | 0.9800 |
Si6—O16 | 1.656 (2) | C12C—H12F | 0.9800 |
Si6—Li2 | 2.804 (4) | C12B—H12G | 0.9800 |
Si7—O19 | 1.602 (2) | C12B—H12H | 0.9800 |
Si7—O20 | 1.612 (2) | C12B—H12I | 0.9800 |
Si7—O21 | 1.618 (3) | C13—C13C | 1.499 (6) |
Si8—O23 | 1.602 (2) | C13—C13A | 1.509 (6) |
Si8—O24 | 1.605 (2) | C13—C13B | 1.530 (5) |
Si8—O22 | 1.6550 (19) | C13C—H13A | 0.9800 |
Si8—Li2 | 2.801 (4) | C13C—H13B | 0.9800 |
O1—C1 | 1.455 (4) | C13C—H13C | 0.9800 |
O2—C2 | 1.415 (4) | C13B—H13D | 0.9800 |
O4—C4 | 1.453 (3) | C13B—H13E | 0.9800 |
O5—C5 | 1.414 (4) | C13B—H13F | 0.9800 |
O6—C6 | 1.457 (4) | C13A—H13G | 0.9800 |
O6—Li1 | 1.929 (5) | C13A—H13H | 0.9800 |
O7—C7 | 1.462 (4) | C13A—H13I | 0.9800 |
O8—C8 | 1.440 (3) | C14—C14A | 1.508 (6) |
O9—C9 | 1.469 (3) | C14—C14B | 1.524 (6) |
O9—Li1 | 1.930 (5) | C14—C14C | 1.536 (6) |
O10—C10 | 1.431 (4) | C14C—H14A | 0.9800 |
O11—C11 | 1.442 (3) | C14C—H14B | 0.9800 |
O12—C12 | 1.451 (3) | C14C—H14C | 0.9800 |
O13—C13 | 1.457 (4) | C14B—H14D | 0.9800 |
O14—C14 | 1.439 (4) | C14B—H14E | 0.9800 |
O15—C15 | 1.446 (5) | C14B—H14F | 0.9800 |
O16—C16 | 1.477 (3) | C14A—H14G | 0.9800 |
O16—Li2 | 1.943 (4) | C14A—H14H | 0.9800 |
O17—C17 | 1.447 (4) | C14A—H14I | 0.9800 |
O18—C18 | 1.445 (4) | C15—C15B | 1.485 (7) |
O19—C19 | 1.449 (4) | C15—C15C | 1.521 (6) |
O20—C20 | 1.461 (6) | C15—C15A | 1.529 (6) |
O21—C21 | 1.432 (4) | C15C—H15A | 0.9800 |
O22—C22 | 1.474 (3) | C15C—H15B | 0.9800 |
O22—Li2 | 1.924 (5) | C15C—H15C | 0.9800 |
O23—C23 | 1.446 (4) | C15B—H15D | 0.9800 |
O24—C24 | 1.455 (4) | C15B—H15E | 0.9800 |
O3—C3 | 1.437 (3) | C15B—H15F | 0.9800 |
C1—C1C | 1.505 (5) | C15A—H15G | 0.9800 |
C1—C1B | 1.510 (5) | C15A—H15H | 0.9800 |
C1—C1A | 1.515 (5) | C15A—H15I | 0.9800 |
C1C—H1C1 | 0.9800 | C16—C16B | 1.498 (5) |
C1C—H1C2 | 0.9800 | C16—C16C | 1.506 (5) |
C1C—H1C3 | 0.9800 | C16—C16A | 1.518 (4) |
C1B—H1B1 | 0.9800 | C16C—H16A | 0.9800 |
C1B—H1B2 | 0.9800 | C16C—H16B | 0.9800 |
C1B—H1B3 | 0.9800 | C16C—H16C | 0.9800 |
C1A—H1A1 | 0.9800 | C16B—H16D | 0.9800 |
C1A—H1A2 | 0.9800 | C16B—H16E | 0.9800 |
C1A—H1A3 | 0.9800 | C16B—H16F | 0.9800 |
C2—C2C | 1.458 (5) | C16A—H16G | 0.9800 |
C2—C2A | 1.499 (7) | C16A—H16H | 0.9800 |
C2—C2B | 1.573 (6) | C16A—H16I | 0.9800 |
C2C—H2C1 | 0.9800 | C17—C17B | 1.502 (5) |
C2C—H2C2 | 0.9800 | C17—C17A | 1.526 (4) |
C2C—H2C3 | 0.9800 | C17—C17C | 1.538 (4) |
C2B—H2B1 | 0.9800 | C17C—H17A | 0.9800 |
C2B—H2B2 | 0.9800 | C17C—H17B | 0.9800 |
C2B—H2B3 | 0.9800 | C17C—H17C | 0.9800 |
C2A—H2A1 | 0.9800 | C17B—H17D | 0.9800 |
C2A—H2A2 | 0.9800 | C17B—H17E | 0.9800 |
C2A—H2A3 | 0.9800 | C17B—H17F | 0.9800 |
C3—C3B | 1.507 (6) | C17A—H17G | 0.9800 |
C3—C3A | 1.518 (6) | C17A—H17H | 0.9800 |
C3—C3C | 1.529 (5) | C17A—H17I | 0.9800 |
C3C—H3C1 | 0.9800 | C18—C18C | 1.496 (6) |
C3C—H3C2 | 0.9800 | C18—C18B | 1.529 (7) |
C3C—H3C3 | 0.9800 | C18—C18A | 1.536 (5) |
C3B—H3B1 | 0.9800 | C18C—H18A | 0.9800 |
C3B—H3B2 | 0.9800 | C18C—H18B | 0.9800 |
C3B—H3B3 | 0.9800 | C18C—H18C | 0.9800 |
C3A—H3A1 | 0.9800 | C18B—H18D | 0.9800 |
C3A—H3A2 | 0.9800 | C18B—H18E | 0.9800 |
C3A—H3A3 | 0.9800 | C18B—H18F | 0.9800 |
C4—C4B | 1.508 (5) | C18A—H18G | 0.9800 |
C4—C4A | 1.515 (5) | C18A—H18H | 0.9800 |
C4—C4C | 1.521 (4) | C18A—H18I | 0.9800 |
C4C—H4C1 | 0.9800 | C19—C19A | 1.502 (6) |
C4C—H4C2 | 0.9800 | C19—C19C | 1.505 (6) |
C4C—H4C3 | 0.9800 | C19—C19B | 1.525 (5) |
C4B—H4B1 | 0.9800 | C19C—H19A | 0.9800 |
C4B—H4B2 | 0.9800 | C19C—H19B | 0.9800 |
C4B—H4B3 | 0.9800 | C19C—H19C | 0.9800 |
C4A—H4A1 | 0.9800 | C19B—H19D | 0.9800 |
C4A—H4A2 | 0.9800 | C19B—H19E | 0.9800 |
C4A—H4A3 | 0.9800 | C19B—H19F | 0.9800 |
C5—C5F | 1.369 (10) | C19A—H19G | 0.9800 |
C5—C5A | 1.399 (7) | C19A—H19H | 0.9800 |
C5—C5B | 1.556 (7) | C19A—H19I | 0.9800 |
C5—C5C | 1.562 (7) | C20—C20A | 1.503 (7) |
C5—C5E | 1.613 (11) | C20—C20B | 1.521 (7) |
C5—C5D | 1.689 (14) | C20—C20C | 1.542 (7) |
C5A—H5A1 | 0.9800 | C20C—H20A | 0.9800 |
C5A—H5A2 | 0.9800 | C20C—H20B | 0.9800 |
C5A—H5A3 | 0.9800 | C20C—H20C | 0.9800 |
C5B—H5B1 | 0.9800 | C20B—H20D | 0.9800 |
C5B—H5B2 | 0.9800 | C20B—H20E | 0.9800 |
C5B—H5B3 | 0.9800 | C20B—H20F | 0.9800 |
C5C—H5C1 | 0.9800 | C20A—H20G | 0.9800 |
C5C—H5C2 | 0.9800 | C20A—H20H | 0.9800 |
C5C—H5C3 | 0.9800 | C20A—H20I | 0.9800 |
C5D—H5D1 | 0.9800 | C21—C21D | 1.42 (2) |
C5D—H5D2 | 0.9800 | C21—C21C | 1.484 (8) |
C5D—H5D3 | 0.9800 | C21—C21E | 1.49 (2) |
C5E—H5E1 | 0.9800 | C21—C21A | 1.495 (11) |
C5E—H5E2 | 0.9800 | C21—C21B | 1.591 (8) |
C5E—H5E3 | 0.9800 | C21—C21F | 1.65 (3) |
C5F—H5F1 | 0.9800 | C21A—H21A | 0.9800 |
C5F—H5F2 | 0.9800 | C21A—H21B | 0.9800 |
C5F—H5F3 | 0.9800 | C21A—H21C | 0.9800 |
C6—C6B | 1.468 (6) | C21B—H21D | 0.9800 |
C6—C6C | 1.505 (5) | C21B—H21E | 0.9800 |
C6—C6A | 1.572 (6) | C21B—H21F | 0.9800 |
C6C—H6C1 | 0.9800 | C21C—H21G | 0.9800 |
C6C—H6C2 | 0.9800 | C21C—H21H | 0.9800 |
C6C—H6C3 | 0.9800 | C21C—H21I | 0.9800 |
C6B—H6B1 | 0.9800 | C21D—H21J | 0.9800 |
C6B—H6B2 | 0.9800 | C21D—H21K | 0.9800 |
C6B—H6B3 | 0.9800 | C21D—H21L | 0.9800 |
C6A—H6A1 | 0.9800 | C21E—H21M | 0.9800 |
C6A—H6A2 | 0.9800 | C21E—H21N | 0.9800 |
C6A—H6A3 | 0.9800 | C21E—H21O | 0.9800 |
C7—C7B | 1.507 (6) | C21F—H21P | 0.9800 |
C7—C7A | 1.507 (5) | C21F—H21Q | 0.9800 |
C7—C7C | 1.535 (5) | C21F—H21R | 0.9800 |
C7C—H7C1 | 0.9800 | C22—C22A | 1.509 (5) |
C7C—H7C2 | 0.9800 | C22—C22B | 1.515 (4) |
C7C—H7C3 | 0.9800 | C22—C22C | 1.527 (5) |
C7B—H7B1 | 0.9800 | C22C—H22A | 0.9800 |
C7B—H7B2 | 0.9800 | C22C—H22B | 0.9800 |
C7B—H7B3 | 0.9800 | C22C—H22C | 0.9800 |
C7A—H7A1 | 0.9800 | C22B—H22D | 0.9800 |
C7A—H7A2 | 0.9800 | C22B—H22E | 0.9800 |
C7A—H7A3 | 0.9800 | C22B—H22F | 0.9800 |
C8—C8A | 1.513 (5) | C22A—H22G | 0.9800 |
C8—C8C | 1.516 (5) | C22A—H22H | 0.9800 |
C8—C8B | 1.516 (5) | C22A—H22I | 0.9800 |
C8C—H8C1 | 0.9800 | C23—C23A | 1.505 (5) |
C8C—H8C2 | 0.9800 | C23—C23C | 1.522 (6) |
C8C—H8C3 | 0.9800 | C23—C23B | 1.523 (5) |
C8B—H8B1 | 0.9800 | C23C—H23A | 0.9800 |
C8B—H8B2 | 0.9800 | C23C—H23B | 0.9800 |
C8B—H8B3 | 0.9800 | C23C—H23C | 0.9800 |
C8A—H8A1 | 0.9800 | C23B—H23D | 0.9800 |
C8A—H8A2 | 0.9800 | C23B—H23E | 0.9800 |
C8A—H8A3 | 0.9800 | C23B—H23F | 0.9800 |
C9—C9A | 1.505 (5) | C23A—H23G | 0.9800 |
C9—C9C | 1.508 (4) | C23A—H23H | 0.9800 |
C9—C9B | 1.524 (5) | C23A—H23I | 0.9800 |
C9C—H9C1 | 0.9800 | C24—C24B | 1.500 (5) |
C9C—H9C2 | 0.9800 | C24—C24A | 1.504 (6) |
C9C—H9C3 | 0.9800 | C24—C24C | 1.525 (6) |
C9B—H9B1 | 0.9800 | C24C—H24A | 0.9800 |
C9B—H9B2 | 0.9800 | C24C—H24B | 0.9800 |
C9B—H9B3 | 0.9800 | C24C—H24C | 0.9800 |
C9A—H9A1 | 0.9800 | C24B—H24D | 0.9800 |
C9A—H9A2 | 0.9800 | C24B—H24E | 0.9800 |
C9A—H9A3 | 0.9800 | C24B—H24F | 0.9800 |
C10—C10E | 1.42 (3) | C24A—H24G | 0.9800 |
C10—C10C | 1.430 (12) | C24A—H24H | 0.9800 |
C10—C10D | 1.513 (15) | C24A—H24I | 0.9800 |
S4—Ga1—S1 | 120.54 (3) | H9A2—C9A—H9A3 | 109.5 |
S4—Ga1—S3 | 105.01 (3) | C10E—C10—O10 | 105.4 (11) |
S1—Ga1—S3 | 108.93 (3) | C10C—C10—O10 | 105.1 (6) |
S4—Ga1—S2 | 109.18 (3) | C10E—C10—C10D | 118.8 (17) |
S1—Ga1—S2 | 105.29 (3) | O10—C10—C10D | 116.7 (6) |
S3—Ga1—S2 | 107.31 (3) | C10C—C10—C10B | 116.6 (10) |
S4—Ga1—Li1 | 121.12 (10) | O10—C10—C10B | 105.8 (7) |
S1—Ga1—Li1 | 118.33 (10) | C10C—C10—C10A | 116.4 (8) |
S3—Ga1—Li1 | 53.27 (8) | O10—C10—C10A | 108.0 (5) |
S2—Ga1—Li1 | 54.06 (8) | C10B—C10—C10A | 104.3 (8) |
S5—Ga2—S7 | 118.98 (4) | C10E—C10—C10F | 104.6 (18) |
S5—Ga2—S8 | 108.67 (3) | O10—C10—C10F | 110.0 (10) |
S7—Ga2—S8 | 107.22 (4) | C10D—C10—C10F | 100.5 (16) |
S5—Ga2—S6 | 107.74 (3) | C10—C10A—H10A | 109.5 |
S7—Ga2—S6 | 107.32 (3) | C10—C10A—H10B | 109.5 |
S8—Ga2—S6 | 106.23 (3) | C10—C10A—H10C | 109.5 |
S5—Ga2—Li2 | 123.03 (8) | C10—C10B—H10D | 109.5 |
S7—Ga2—Li2 | 117.98 (9) | C10—C10B—H10E | 109.5 |
S8—Ga2—Li2 | 53.17 (9) | C10—C10B—H10F | 109.5 |
S6—Ga2—Li2 | 53.09 (9) | C10—C10C—H10G | 109.5 |
Si1—S1—Ga1 | 107.57 (4) | C10—C10C—H10H | 109.5 |
Si2—S2—Ga1 | 111.60 (3) | C10—C10C—H10I | 109.5 |
Si2—S2—Li1 | 74.06 (11) | C10—C10D—H10J | 109.5 |
Ga1—S2—Li1 | 77.64 (10) | C10—C10D—H10K | 109.5 |
Si3—S3—Ga1 | 113.36 (4) | H10J—C10D—H10K | 109.5 |
Si3—S3—Li1 | 74.38 (11) | C10—C10D—H10L | 109.5 |
Ga1—S3—Li1 | 78.30 (10) | H10J—C10D—H10L | 109.5 |
Si4—S4—Ga1 | 107.45 (4) | H10K—C10D—H10L | 109.5 |
Si5—S5—Ga2 | 107.76 (4) | C10—C10E—H10M | 109.5 |
Si6—S6—Ga2 | 114.55 (4) | C10—C10E—H10N | 109.5 |
Si6—S6—Li2 | 73.93 (10) | H10M—C10E—H10N | 109.5 |
Ga2—S6—Li2 | 79.33 (10) | C10—C10E—H10O | 109.5 |
Si7—S7—Ga2 | 107.17 (4) | H10M—C10E—H10O | 109.5 |
Si8—S8—Ga2 | 113.01 (4) | H10N—C10E—H10O | 109.5 |
Si8—S8—Li2 | 73.81 (10) | C10—C10F—H10P | 109.5 |
Ga2—S8—Li2 | 79.42 (10) | C10—C10F—H10Q | 109.5 |
O3—Si1—O1 | 115.45 (13) | H10P—C10F—H10Q | 109.5 |
O3—Si1—O2 | 103.97 (14) | C10—C10F—H10R | 109.5 |
O1—Si1—O2 | 105.75 (14) | H10P—C10F—H10R | 109.5 |
O3—Si1—S1 | 109.70 (9) | H10Q—C10F—H10R | 109.5 |
O1—Si1—S1 | 110.01 (9) | O11—C11—C11A | 107.7 (3) |
O2—Si1—S1 | 111.80 (9) | O11—C11—C11C | 110.9 (3) |
O4—Si2—O5 | 106.78 (10) | C11A—C11—C11C | 110.9 (3) |
O4—Si2—O6 | 106.99 (10) | O11—C11—C11B | 105.3 (3) |
O5—Si2—O6 | 111.14 (10) | C11A—C11—C11B | 112.1 (4) |
O4—Si2—S2 | 119.14 (8) | C11C—C11—C11B | 109.8 (4) |
O5—Si2—S2 | 110.89 (9) | C11—C11A—H11A | 109.5 |
O6—Si2—S2 | 101.74 (8) | C11—C11A—H11B | 109.5 |
O7—Si3—O8 | 106.65 (10) | H11A—C11A—H11B | 109.5 |
O7—Si3—O9 | 106.18 (10) | C11—C11A—H11C | 109.5 |
O8—Si3—O9 | 112.21 (10) | H11A—C11A—H11C | 109.5 |
O7—Si3—S3 | 119.97 (8) | H11B—C11A—H11C | 109.5 |
O8—Si3—S3 | 110.49 (8) | C11—C11B—H11D | 109.5 |
O9—Si3—S3 | 101.27 (7) | C11—C11B—H11E | 109.5 |
O10—Si4—O12 | 106.00 (11) | H11D—C11B—H11E | 109.5 |
O10—Si4—O11 | 106.57 (12) | C11—C11B—H11F | 109.5 |
O12—Si4—O11 | 113.52 (11) | H11D—C11B—H11F | 109.5 |
O10—Si4—S4 | 114.31 (9) | H11E—C11B—H11F | 109.5 |
O12—Si4—S4 | 108.73 (8) | C11—C11C—H11G | 109.5 |
O11—Si4—S4 | 107.84 (8) | C11—C11C—H11H | 109.5 |
O14—Si5—O15 | 105.42 (13) | H11G—C11C—H11H | 109.5 |
O14—Si5—O13 | 113.86 (12) | C11—C11C—H11I | 109.5 |
O15—Si5—O13 | 107.03 (14) | H11G—C11C—H11I | 109.5 |
O14—Si5—S5 | 109.43 (10) | H11H—C11C—H11I | 109.5 |
O15—Si5—S5 | 113.02 (10) | O12—C12—C12B | 104.2 (3) |
O13—Si5—S5 | 108.15 (10) | O12—C12—C12A | 109.8 (3) |
O18—Si6—O17 | 107.28 (11) | C12B—C12—C12A | 112.4 (4) |
O18—Si6—O16 | 105.46 (11) | O12—C12—C12C | 109.1 (3) |
O17—Si6—O16 | 112.37 (10) | C12B—C12—C12C | 110.7 (4) |
O18—Si6—S6 | 119.76 (8) | C12A—C12—C12C | 110.4 (3) |
O17—Si6—S6 | 109.60 (8) | C12—C12A—H12A | 109.5 |
O16—Si6—S6 | 102.32 (7) | C12—C12A—H12B | 109.5 |
O18—Si6—Li2 | 121.71 (13) | H12A—C12A—H12B | 109.5 |
O17—Si6—Li2 | 128.48 (12) | C12—C12A—H12C | 109.5 |
S6—Si6—Li2 | 59.89 (9) | H12A—C12A—H12C | 109.5 |
O19—Si7—O20 | 113.85 (13) | H12B—C12A—H12C | 109.5 |
O19—Si7—O21 | 106.24 (14) | C12—C12C—H12D | 109.5 |
O20—Si7—O21 | 105.00 (16) | C12—C12C—H12E | 109.5 |
O19—Si7—S7 | 109.19 (9) | H12D—C12C—H12E | 109.5 |
O20—Si7—S7 | 108.51 (12) | C12—C12C—H12F | 109.5 |
O21—Si7—S7 | 114.12 (10) | H12D—C12C—H12F | 109.5 |
O23—Si8—O24 | 107.12 (11) | H12E—C12C—H12F | 109.5 |
O23—Si8—O22 | 111.57 (10) | C12—C12B—H12G | 109.5 |
O24—Si8—O22 | 106.36 (10) | C12—C12B—H12H | 109.5 |
O23—Si8—S8 | 110.22 (8) | H12G—C12B—H12H | 109.5 |
O24—Si8—S8 | 119.43 (8) | C12—C12B—H12I | 109.5 |
O22—Si8—S8 | 102.01 (7) | H12G—C12B—H12I | 109.5 |
S8—Si8—Li2 | 60.01 (9) | H12H—C12B—H12I | 109.5 |
C1—O1—Si1 | 133.8 (2) | O13—C13—C13C | 106.1 (3) |
C2—O2—Si1 | 134.0 (2) | O13—C13—C13A | 110.7 (3) |
C4—O4—Si2 | 133.97 (19) | C13C—C13—C13A | 113.7 (5) |
C5—O5—Si2 | 141.8 (2) | O13—C13—C13B | 104.0 (4) |
C6—O6—Si2 | 129.62 (19) | C13C—C13—C13B | 111.0 (3) |
C6—O6—Li1 | 125.0 (2) | C13A—C13—C13B | 110.9 (4) |
Si2—O6—Li1 | 103.28 (16) | C13—C13C—H13A | 109.5 |
C7—O7—Si3 | 132.5 (2) | C13—C13C—H13B | 109.5 |
C8—O8—Si3 | 140.6 (2) | H13A—C13C—H13B | 109.5 |
C9—O9—Si3 | 129.90 (18) | C13—C13C—H13C | 109.5 |
C9—O9—Li1 | 126.2 (2) | H13A—C13C—H13C | 109.5 |
Si3—O9—Li1 | 102.68 (15) | H13B—C13C—H13C | 109.5 |
C10—O10—Si4 | 136.4 (2) | C13—C13B—H13D | 109.5 |
C11—O11—Si4 | 134.62 (19) | C13—C13B—H13E | 109.5 |
C12—O12—Si4 | 131.4 (2) | H13D—C13B—H13E | 109.5 |
C13—O13—Si5 | 134.3 (2) | C13—C13B—H13F | 109.5 |
C14—O14—Si5 | 132.1 (3) | H13D—C13B—H13F | 109.5 |
C15—O15—Si5 | 135.1 (3) | H13E—C13B—H13F | 109.5 |
C16—O16—Si6 | 128.73 (17) | C13—C13A—H13G | 109.5 |
C16—O16—Li2 | 127.1 (2) | C13—C13A—H13H | 109.5 |
Si6—O16—Li2 | 102.07 (15) | H13G—C13A—H13H | 109.5 |
C17—O17—Si6 | 137.23 (18) | C13—C13A—H13I | 109.5 |
C18—O18—Si6 | 135.5 (3) | H13G—C13A—H13I | 109.5 |
C19—O19—Si7 | 132.1 (2) | H13H—C13A—H13I | 109.5 |
C20—O20—Si7 | 133.2 (3) | O14—C14—C14A | 110.8 (3) |
C21—O21—Si7 | 135.1 (3) | O14—C14—C14B | 104.7 (4) |
C22—O22—Si8 | 129.59 (17) | C14A—C14—C14B | 111.3 (4) |
C22—O22—Li2 | 125.6 (2) | O14—C14—C14C | 108.2 (3) |
Si8—O22—Li2 | 102.73 (15) | C14A—C14—C14C | 111.3 (4) |
C23—O23—Si8 | 137.6 (2) | C14B—C14—C14C | 110.3 (4) |
C24—O24—Si8 | 133.9 (2) | C14—C14C—H14A | 109.5 |
C3—O3—Si1 | 134.2 (2) | C14—C14C—H14B | 109.5 |
O22—Li2—O16 | 146.9 (2) | H14A—C14C—H14B | 109.5 |
O22—Li2—S6 | 118.7 (2) | C14—C14C—H14C | 109.5 |
O16—Li2—S6 | 81.30 (16) | H14A—C14C—H14C | 109.5 |
O22—Li2—S8 | 81.32 (16) | H14B—C14C—H14C | 109.5 |
O16—Li2—S8 | 125.5 (2) | C14—C14B—H14D | 109.5 |
S6—Li2—S8 | 94.95 (14) | C14—C14B—H14E | 109.5 |
O22—Li2—Si8 | 35.20 (9) | H14D—C14B—H14E | 109.5 |
O16—Li2—Si8 | 163.3 (2) | C14—C14B—H14F | 109.5 |
S6—Li2—Si8 | 112.07 (15) | H14D—C14B—H14F | 109.5 |
S8—Li2—Si8 | 46.18 (8) | H14E—C14B—H14F | 109.5 |
O22—Li2—Si6 | 155.4 (2) | C14—C14A—H14G | 109.5 |
O16—Li2—Si6 | 35.28 (9) | C14—C14A—H14H | 109.5 |
S6—Li2—Si6 | 46.18 (8) | H14G—C14A—H14H | 109.5 |
S8—Li2—Si6 | 115.79 (15) | C14—C14A—H14I | 109.5 |
Si8—Li2—Si6 | 155.30 (17) | H14G—C14A—H14I | 109.5 |
O22—Li2—Ga2 | 105.31 (17) | H14H—C14A—H14I | 109.5 |
O16—Li2—Ga2 | 107.41 (17) | O15—C15—C15B | 113.3 (3) |
S6—Li2—Ga2 | 47.58 (7) | O15—C15—C15C | 103.4 (3) |
S8—Li2—Ga2 | 47.40 (7) | C15B—C15—C15C | 114.1 (5) |
Si8—Li2—Ga2 | 77.30 (11) | O15—C15—C15A | 105.9 (4) |
Si6—Li2—Ga2 | 78.24 (11) | C15B—C15—C15A | 110.8 (4) |
O6—Li1—O9 | 150.0 (2) | C15C—C15—C15A | 108.8 (4) |
O6—Li1—S3 | 119.2 (2) | C15—C15C—H15A | 109.5 |
O9—Li1—S3 | 81.47 (15) | C15—C15C—H15B | 109.5 |
O6—Li1—S2 | 80.91 (15) | H15A—C15C—H15B | 109.5 |
O9—Li1—S2 | 120.4 (2) | C15—C15C—H15C | 109.5 |
S3—Li1—S2 | 96.71 (14) | H15A—C15C—H15C | 109.5 |
O6—Li1—Si3 | 158.3 (2) | H15B—C15C—H15C | 109.5 |
O9—Li1—Si3 | 35.16 (9) | C15—C15B—H15D | 109.5 |
S3—Li1—Si3 | 46.40 (7) | C15—C15B—H15E | 109.5 |
S2—Li1—Si3 | 114.02 (16) | H15D—C15B—H15E | 109.5 |
O6—Li1—Si2 | 34.90 (9) | C15—C15B—H15F | 109.5 |
O9—Li1—Si2 | 157.5 (2) | H15D—C15B—H15F | 109.5 |
S3—Li1—Si2 | 115.05 (16) | H15E—C15B—H15F | 109.5 |
S2—Li1—Si2 | 46.01 (8) | C15—C15A—H15G | 109.5 |
Si3—Li1—Si2 | 155.92 (17) | C15—C15A—H15H | 109.5 |
O6—Li1—Ga1 | 103.28 (18) | H15G—C15A—H15H | 109.5 |
O9—Li1—Ga1 | 106.68 (18) | C15—C15A—H15I | 109.5 |
S3—Li1—Ga1 | 48.43 (7) | H15G—C15A—H15I | 109.5 |
S2—Li1—Ga1 | 48.30 (8) | H15H—C15A—H15I | 109.5 |
Si3—Li1—Ga1 | 78.55 (10) | O16—C16—C16B | 108.5 (2) |
Si2—Li1—Ga1 | 77.42 (11) | O16—C16—C16C | 105.9 (2) |
O1—C1—C1C | 110.6 (3) | C16B—C16—C16C | 110.9 (3) |
O1—C1—C1B | 105.6 (3) | O16—C16—C16A | 109.8 (2) |
C1C—C1—C1B | 111.4 (3) | C16B—C16—C16A | 111.4 (3) |
O1—C1—C1A | 103.6 (3) | C16C—C16—C16A | 110.2 (3) |
C1C—C1—C1A | 113.3 (3) | C16—C16C—H16A | 109.5 |
C1B—C1—C1A | 111.9 (3) | C16—C16C—H16B | 109.5 |
C1—C1C—H1C1 | 109.5 | H16A—C16C—H16B | 109.5 |
C1—C1C—H1C2 | 109.5 | C16—C16C—H16C | 109.5 |
H1C1—C1C—H1C2 | 109.5 | H16A—C16C—H16C | 109.5 |
C1—C1C—H1C3 | 109.5 | H16B—C16C—H16C | 109.5 |
H1C1—C1C—H1C3 | 109.5 | C16—C16B—H16D | 109.5 |
H1C2—C1C—H1C3 | 109.5 | C16—C16B—H16E | 109.5 |
C1—C1B—H1B1 | 109.5 | H16D—C16B—H16E | 109.5 |
C1—C1B—H1B2 | 109.5 | C16—C16B—H16F | 109.5 |
H1B1—C1B—H1B2 | 109.5 | H16D—C16B—H16F | 109.5 |
C1—C1B—H1B3 | 109.5 | H16E—C16B—H16F | 109.5 |
H1B1—C1B—H1B3 | 109.5 | C16—C16A—H16G | 109.5 |
H1B2—C1B—H1B3 | 109.5 | C16—C16A—H16H | 109.5 |
C1—C1A—H1A1 | 109.5 | H16G—C16A—H16H | 109.5 |
C1—C1A—H1A2 | 109.5 | C16—C16A—H16I | 109.5 |
H1A1—C1A—H1A2 | 109.5 | H16G—C16A—H16I | 109.5 |
C1—C1A—H1A3 | 109.5 | H16H—C16A—H16I | 109.5 |
H1A1—C1A—H1A3 | 109.5 | O17—C17—C17B | 110.1 (3) |
H1A2—C1A—H1A3 | 109.5 | O17—C17—C17A | 108.4 (3) |
O2—C2—C2C | 115.4 (3) | C17B—C17—C17A | 112.2 (3) |
O2—C2—C2A | 104.7 (4) | O17—C17—C17C | 104.5 (3) |
C2C—C2—C2A | 116.1 (4) | C17B—C17—C17C | 111.5 (3) |
O2—C2—C2B | 107.0 (4) | C17A—C17—C17C | 109.8 (3) |
C2C—C2—C2B | 108.0 (4) | C17—C17C—H17A | 109.5 |
C2A—C2—C2B | 104.7 (4) | C17—C17C—H17B | 109.5 |
C2—C2C—H2C1 | 109.5 | H17A—C17C—H17B | 109.5 |
C2—C2C—H2C2 | 109.5 | C17—C17C—H17C | 109.5 |
H2C1—C2C—H2C2 | 109.5 | H17A—C17C—H17C | 109.5 |
C2—C2C—H2C3 | 109.5 | H17B—C17C—H17C | 109.5 |
H2C1—C2C—H2C3 | 109.5 | C17—C17B—H17D | 109.5 |
H2C2—C2C—H2C3 | 109.5 | C17—C17B—H17E | 109.5 |
C2—C2B—H2B1 | 109.5 | H17D—C17B—H17E | 109.5 |
C2—C2B—H2B2 | 109.5 | C17—C17B—H17F | 109.5 |
H2B1—C2B—H2B2 | 109.5 | H17D—C17B—H17F | 109.5 |
C2—C2B—H2B3 | 109.5 | H17E—C17B—H17F | 109.5 |
H2B1—C2B—H2B3 | 109.5 | C17—C17A—H17G | 109.5 |
H2B2—C2B—H2B3 | 109.5 | C17—C17A—H17H | 109.5 |
C2—C2A—H2A1 | 109.5 | H17G—C17A—H17H | 109.5 |
C2—C2A—H2A2 | 109.5 | C17—C17A—H17I | 109.5 |
H2A1—C2A—H2A2 | 109.5 | H17G—C17A—H17I | 109.5 |
C2—C2A—H2A3 | 109.5 | H17H—C17A—H17I | 109.5 |
H2A1—C2A—H2A3 | 109.5 | O18—C18—C18C | 109.6 (3) |
H2A2—C2A—H2A3 | 109.5 | O18—C18—C18B | 104.1 (3) |
O3—C3—C3B | 107.8 (3) | C18C—C18—C18B | 111.9 (4) |
O3—C3—C3A | 104.2 (3) | O18—C18—C18A | 108.4 (3) |
C3B—C3—C3A | 113.1 (4) | C18C—C18—C18A | 111.0 (4) |
O3—C3—C3C | 110.5 (3) | C18B—C18—C18A | 111.6 (4) |
C3B—C3—C3C | 110.7 (4) | C18—C18C—H18A | 109.5 |
C3A—C3—C3C | 110.4 (3) | C18—C18C—H18B | 109.5 |
C3—C3C—H3C1 | 109.5 | H18A—C18C—H18B | 109.5 |
C3—C3C—H3C2 | 109.5 | C18—C18C—H18C | 109.5 |
H3C1—C3C—H3C2 | 109.5 | H18A—C18C—H18C | 109.5 |
C3—C3C—H3C3 | 109.5 | H18B—C18C—H18C | 109.5 |
H3C1—C3C—H3C3 | 109.5 | C18—C18B—H18D | 109.5 |
H3C2—C3C—H3C3 | 109.5 | C18—C18B—H18E | 109.5 |
C3—C3B—H3B1 | 109.5 | H18D—C18B—H18E | 109.5 |
C3—C3B—H3B2 | 109.5 | C18—C18B—H18F | 109.5 |
H3B1—C3B—H3B2 | 109.5 | H18D—C18B—H18F | 109.5 |
C3—C3B—H3B3 | 109.5 | H18E—C18B—H18F | 109.5 |
H3B1—C3B—H3B3 | 109.5 | C18—C18A—H18G | 109.5 |
H3B2—C3B—H3B3 | 109.5 | C18—C18A—H18H | 109.5 |
C3—C3A—H3A1 | 109.5 | H18G—C18A—H18H | 109.5 |
C3—C3A—H3A2 | 109.5 | C18—C18A—H18I | 109.5 |
H3A1—C3A—H3A2 | 109.5 | H18G—C18A—H18I | 109.5 |
C3—C3A—H3A3 | 109.5 | H18H—C18A—H18I | 109.5 |
H3A1—C3A—H3A3 | 109.5 | O19—C19—C19A | 104.7 (4) |
H3A2—C3A—H3A3 | 109.5 | O19—C19—C19C | 108.2 (3) |
O4—C4—C4B | 109.3 (3) | C19A—C19—C19C | 111.6 (4) |
O4—C4—C4A | 105.5 (3) | O19—C19—C19B | 110.2 (3) |
C4B—C4—C4A | 110.3 (3) | C19A—C19—C19B | 112.6 (4) |
O4—C4—C4C | 108.8 (3) | C19C—C19—C19B | 109.4 (4) |
C4B—C4—C4C | 112.1 (3) | C19—C19C—H19A | 109.5 |
C4A—C4—C4C | 110.6 (3) | C19—C19C—H19B | 109.5 |
C4—C4C—H4C1 | 109.5 | H19A—C19C—H19B | 109.5 |
C4—C4C—H4C2 | 109.5 | C19—C19C—H19C | 109.5 |
H4C1—C4C—H4C2 | 109.5 | H19A—C19C—H19C | 109.5 |
C4—C4C—H4C3 | 109.5 | H19B—C19C—H19C | 109.5 |
H4C1—C4C—H4C3 | 109.5 | C19—C19B—H19D | 109.5 |
H4C2—C4C—H4C3 | 109.5 | C19—C19B—H19E | 109.5 |
C4—C4B—H4B1 | 109.5 | H19D—C19B—H19E | 109.5 |
C4—C4B—H4B2 | 109.5 | C19—C19B—H19F | 109.5 |
H4B1—C4B—H4B2 | 109.5 | H19D—C19B—H19F | 109.5 |
C4—C4B—H4B3 | 109.5 | H19E—C19B—H19F | 109.5 |
H4B1—C4B—H4B3 | 109.5 | C19—C19A—H19G | 109.5 |
H4B2—C4B—H4B3 | 109.5 | C19—C19A—H19H | 109.5 |
C4—C4A—H4A1 | 109.5 | H19G—C19A—H19H | 109.5 |
C4—C4A—H4A2 | 109.5 | C19—C19A—H19I | 109.5 |
H4A1—C4A—H4A2 | 109.5 | H19G—C19A—H19I | 109.5 |
C4—C4A—H4A3 | 109.5 | H19H—C19A—H19I | 109.5 |
H4A1—C4A—H4A3 | 109.5 | O20—C20—C20A | 110.4 (4) |
H4A2—C4A—H4A3 | 109.5 | O20—C20—C20B | 107.9 (4) |
C5F—C5—O5 | 120.2 (6) | C20A—C20—C20B | 111.7 (6) |
C5A—C5—O5 | 113.2 (4) | O20—C20—C20C | 103.0 (5) |
C5A—C5—C5B | 114.0 (5) | C20A—C20—C20C | 112.5 (5) |
O5—C5—C5B | 103.5 (3) | C20B—C20—C20C | 111.0 (4) |
C5A—C5—C5C | 112.8 (4) | C20—C20C—H20A | 109.5 |
O5—C5—C5C | 104.4 (3) | C20—C20C—H20B | 109.5 |
C5B—C5—C5C | 107.9 (4) | H20A—C20C—H20B | 109.5 |
C5F—C5—C5E | 122.7 (8) | C20—C20C—H20C | 109.5 |
O5—C5—C5E | 116.5 (5) | H20A—C20C—H20C | 109.5 |
C5F—C5—C5D | 98.9 (9) | H20B—C20C—H20C | 109.5 |
O5—C5—C5D | 98.0 (7) | C20—C20B—H20D | 109.5 |
C5E—C5—C5D | 80.4 (9) | C20—C20B—H20E | 109.5 |
C5—C5A—H5A1 | 109.5 | H20D—C20B—H20E | 109.5 |
C5—C5A—H5A2 | 109.5 | C20—C20B—H20F | 109.5 |
C5—C5A—H5A3 | 109.5 | H20D—C20B—H20F | 109.5 |
C5—C5B—H5B1 | 109.5 | H20E—C20B—H20F | 109.5 |
C5—C5B—H5B2 | 109.5 | C20—C20A—H20G | 109.5 |
C5—C5B—H5B3 | 109.5 | C20—C20A—H20H | 109.5 |
C5—C5C—H5C1 | 109.5 | H20G—C20A—H20H | 109.5 |
C5—C5C—H5C2 | 109.5 | C20—C20A—H20I | 109.5 |
C5—C5C—H5C3 | 109.5 | H20G—C20A—H20I | 109.5 |
C5—C5D—H5D1 | 109.5 | H20H—C20A—H20I | 109.5 |
C5—C5D—H5D2 | 109.5 | C21D—C21—O21 | 97.6 (10) |
H5D1—C5D—H5D2 | 109.5 | O21—C21—C21C | 108.6 (4) |
C5—C5D—H5D3 | 109.5 | C21D—C21—C21E | 130.5 (17) |
H5D1—C5D—H5D3 | 109.5 | O21—C21—C21E | 108.7 (6) |
H5D2—C5D—H5D3 | 109.5 | O21—C21—C21A | 110.2 (5) |
C5—C5E—H5E1 | 109.5 | C21C—C21—C21A | 112.8 (7) |
C5—C5E—H5E2 | 109.5 | C21E—C21—C21A | 139.8 (8) |
H5E1—C5E—H5E2 | 109.5 | O21—C21—C21B | 111.5 (4) |
C5—C5E—H5E3 | 109.5 | C21C—C21—C21B | 108.0 (6) |
H5E1—C5E—H5E3 | 109.5 | C21A—C21—C21B | 105.7 (6) |
H5E2—C5E—H5E3 | 109.5 | C21D—C21—C21F | 107.4 (15) |
C5—C5F—H5F1 | 109.5 | O21—C21—C21F | 100.3 (7) |
C5—C5F—H5F2 | 109.5 | C21E—C21—C21F | 108.2 (13) |
H5F1—C5F—H5F2 | 109.5 | C21—C21A—H21A | 109.5 |
C5—C5F—H5F3 | 109.5 | C21—C21A—H21B | 109.5 |
H5F1—C5F—H5F3 | 109.5 | C21—C21A—H21C | 109.5 |
H5F2—C5F—H5F3 | 109.5 | C21—C21B—H21D | 109.5 |
O6—C6—C6B | 111.4 (3) | C21—C21B—H21E | 109.5 |
O6—C6—C6C | 105.9 (3) | C21—C21B—H21F | 109.5 |
C6B—C6—C6C | 115.6 (4) | C21—C21C—H21G | 109.5 |
O6—C6—C6A | 104.9 (3) | C21—C21C—H21H | 109.5 |
C6B—C6—C6A | 110.0 (5) | C21—C21C—H21I | 109.5 |
C6C—C6—C6A | 108.4 (3) | C21—C21D—H21J | 109.5 |
C6—C6C—H6C1 | 109.5 | C21—C21D—H21K | 109.5 |
C6—C6C—H6C2 | 109.5 | H21J—C21D—H21K | 109.5 |
H6C1—C6C—H6C2 | 109.5 | C21—C21D—H21L | 109.5 |
C6—C6C—H6C3 | 109.5 | H21J—C21D—H21L | 109.5 |
H6C1—C6C—H6C3 | 109.5 | H21K—C21D—H21L | 109.5 |
H6C2—C6C—H6C3 | 109.5 | C21—C21E—H21M | 109.5 |
C6—C6B—H6B1 | 109.5 | C21—C21E—H21N | 109.5 |
C6—C6B—H6B2 | 109.5 | H21M—C21E—H21N | 109.5 |
H6B1—C6B—H6B2 | 109.5 | C21—C21E—H21O | 109.5 |
C6—C6B—H6B3 | 109.5 | H21M—C21E—H21O | 109.5 |
H6B1—C6B—H6B3 | 109.5 | H21N—C21E—H21O | 109.5 |
H6B2—C6B—H6B3 | 109.5 | C21—C21F—H21P | 109.5 |
C6—C6A—H6A1 | 109.5 | C21—C21F—H21Q | 109.5 |
C6—C6A—H6A2 | 109.5 | H21P—C21F—H21Q | 109.5 |
H6A1—C6A—H6A2 | 109.5 | C21—C21F—H21R | 109.5 |
C6—C6A—H6A3 | 109.5 | H21P—C21F—H21R | 109.5 |
H6A1—C6A—H6A3 | 109.5 | H21Q—C21F—H21R | 109.5 |
H6A2—C6A—H6A3 | 109.5 | O22—C22—C22A | 110.2 (3) |
O7—C7—C7B | 109.4 (3) | O22—C22—C22B | 105.7 (2) |
O7—C7—C7A | 105.0 (3) | C22A—C22—C22B | 110.6 (3) |
C7B—C7—C7A | 112.3 (4) | O22—C22—C22C | 106.5 (2) |
O7—C7—C7C | 108.4 (3) | C22A—C22—C22C | 112.4 (3) |
C7B—C7—C7C | 111.2 (3) | C22B—C22—C22C | 111.1 (3) |
C7A—C7—C7C | 110.3 (3) | C22—C22C—H22A | 109.5 |
C7—C7C—H7C1 | 109.5 | C22—C22C—H22B | 109.5 |
C7—C7C—H7C2 | 109.5 | H22A—C22C—H22B | 109.5 |
H7C1—C7C—H7C2 | 109.5 | C22—C22C—H22C | 109.5 |
C7—C7C—H7C3 | 109.5 | H22A—C22C—H22C | 109.5 |
H7C1—C7C—H7C3 | 109.5 | H22B—C22C—H22C | 109.5 |
H7C2—C7C—H7C3 | 109.5 | C22—C22B—H22D | 109.5 |
C7—C7B—H7B1 | 109.5 | C22—C22B—H22E | 109.5 |
C7—C7B—H7B2 | 109.5 | H22D—C22B—H22E | 109.5 |
H7B1—C7B—H7B2 | 109.5 | C22—C22B—H22F | 109.5 |
C7—C7B—H7B3 | 109.5 | H22D—C22B—H22F | 109.5 |
H7B1—C7B—H7B3 | 109.5 | H22E—C22B—H22F | 109.5 |
H7B2—C7B—H7B3 | 109.5 | C22—C22A—H22G | 109.5 |
C7—C7A—H7A1 | 109.5 | C22—C22A—H22H | 109.5 |
C7—C7A—H7A2 | 109.5 | H22G—C22A—H22H | 109.5 |
H7A1—C7A—H7A2 | 109.5 | C22—C22A—H22I | 109.5 |
C7—C7A—H7A3 | 109.5 | H22G—C22A—H22I | 109.5 |
H7A1—C7A—H7A3 | 109.5 | H22H—C22A—H22I | 109.5 |
H7A2—C7A—H7A3 | 109.5 | O23—C23—C23A | 105.2 (3) |
O8—C8—C8A | 108.1 (3) | O23—C23—C23C | 109.9 (3) |
O8—C8—C8C | 109.5 (2) | C23A—C23—C23C | 111.5 (4) |
C8A—C8—C8C | 111.8 (4) | O23—C23—C23B | 107.8 (3) |
O8—C8—C8B | 105.0 (3) | C23A—C23—C23B | 111.2 (3) |
C8A—C8—C8B | 110.9 (3) | C23C—C23—C23B | 110.9 (4) |
C8C—C8—C8B | 111.3 (3) | C23—C23C—H23A | 109.5 |
C8—C8C—H8C1 | 109.5 | C23—C23C—H23B | 109.5 |
C8—C8C—H8C2 | 109.5 | H23A—C23C—H23B | 109.5 |
H8C1—C8C—H8C2 | 109.5 | C23—C23C—H23C | 109.5 |
C8—C8C—H8C3 | 109.5 | H23A—C23C—H23C | 109.5 |
H8C1—C8C—H8C3 | 109.5 | H23B—C23C—H23C | 109.5 |
H8C2—C8C—H8C3 | 109.5 | C23—C23B—H23D | 109.5 |
C8—C8B—H8B1 | 109.5 | C23—C23B—H23E | 109.5 |
C8—C8B—H8B2 | 109.5 | H23D—C23B—H23E | 109.5 |
H8B1—C8B—H8B2 | 109.5 | C23—C23B—H23F | 109.5 |
C8—C8B—H8B3 | 109.5 | H23D—C23B—H23F | 109.5 |
H8B1—C8B—H8B3 | 109.5 | H23E—C23B—H23F | 109.5 |
H8B2—C8B—H8B3 | 109.5 | C23—C23A—H23G | 109.5 |
C8—C8A—H8A1 | 109.5 | C23—C23A—H23H | 109.5 |
C8—C8A—H8A2 | 109.5 | H23G—C23A—H23H | 109.5 |
H8A1—C8A—H8A2 | 109.5 | C23—C23A—H23I | 109.5 |
C8—C8A—H8A3 | 109.5 | H23G—C23A—H23I | 109.5 |
H8A1—C8A—H8A3 | 109.5 | H23H—C23A—H23I | 109.5 |
H8A2—C8A—H8A3 | 109.5 | O24—C24—C24B | 108.7 (3) |
O9—C9—C9A | 107.4 (2) | O24—C24—C24A | 109.3 (3) |
O9—C9—C9C | 110.5 (2) | C24B—C24—C24A | 112.7 (4) |
C9A—C9—C9C | 113.1 (4) | O24—C24—C24C | 104.3 (3) |
O9—C9—C9B | 104.5 (3) | C24B—C24—C24C | 111.4 (4) |
C9A—C9—C9B | 110.6 (3) | C24A—C24—C24C | 110.1 (4) |
C9C—C9—C9B | 110.3 (3) | C24—C24C—H24A | 109.5 |
C9—C9C—H9C1 | 109.5 | C24—C24C—H24B | 109.5 |
C9—C9C—H9C2 | 109.5 | H24A—C24C—H24B | 109.5 |
H9C1—C9C—H9C2 | 109.5 | C24—C24C—H24C | 109.5 |
C9—C9C—H9C3 | 109.5 | H24A—C24C—H24C | 109.5 |
H9C1—C9C—H9C3 | 109.5 | H24B—C24C—H24C | 109.5 |
H9C2—C9C—H9C3 | 109.5 | C24—C24B—H24D | 109.5 |
C9—C9B—H9B1 | 109.5 | C24—C24B—H24E | 109.5 |
C9—C9B—H9B2 | 109.5 | H24D—C24B—H24E | 109.5 |
H9B1—C9B—H9B2 | 109.5 | C24—C24B—H24F | 109.5 |
C9—C9B—H9B3 | 109.5 | H24D—C24B—H24F | 109.5 |
H9B1—C9B—H9B3 | 109.5 | H24E—C24B—H24F | 109.5 |
H9B2—C9B—H9B3 | 109.5 | C24—C24A—H24G | 109.5 |
C9—C9A—H9A1 | 109.5 | C24—C24A—H24H | 109.5 |
C9—C9A—H9A2 | 109.5 | H24G—C24A—H24H | 109.5 |
H9A1—C9A—H9A2 | 109.5 | C24—C24A—H24I | 109.5 |
C9—C9A—H9A3 | 109.5 | H24G—C24A—H24I | 109.5 |
H9A1—C9A—H9A3 | 109.5 | H24H—C24A—H24I | 109.5 |
Experimental details
Crystal data | |
Chemical formula | Li[Ga(C12H27O3SSi)4] |
Mr | 1194.65 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 199 |
a, b, c (Å) | 25.071 (5), 23.872 (5), 26.189 (5) |
β (°) | 113.16 (3) |
V (Å3) | 14411 (6) |
Z | 8 |
Radiation type | Mo Kα |
µ (mm−1) | 0.61 |
Crystal size (mm) | 0.50 × 0.20 × 0.10 |
Data collection | |
Diffractometer | Stoe IPDS diffractometer |
Absorption correction | Numerical (IPDS; Stoe & Cie, 1997) |
Tmin, Tmax | 0.750, 0.942 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 65926, 27232, 18748 |
Rint | 0.036 |
(sin θ/λ)max (Å−1) | 0.616 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.043, 0.111, 0.91 |
No. of reflections | 27232 |
No. of parameters | 1391 |
No. of restraints | 9 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 1.08, −0.38 |
Computer programs: STADI4 (Stoe & Cie, 1997), STADI4, X-RED (Stoe & Cie, 1997), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), RESVIEW, (Schwenk, 1998), SHELXL97.
Ga1—S4 | 2.2234 (11) | S2—Si2 | 2.1065 (12) |
Ga1—S1 | 2.2261 (9) | S2—Li1 | 2.534 (4) |
Ga1—S3 | 2.3353 (8) | S3—Si3 | 2.1086 (11) |
Ga1—S2 | 2.3363 (7) | S3—Li1 | 2.502 (4) |
Ga2—S5 | 2.2280 (9) | S4—Si4 | 2.1049 (10) |
Ga2—S7 | 2.2285 (9) | O6—Li1 | 1.929 (5) |
Ga2—S8 | 2.3231 (10) | O9—Li1 | 1.930 (5) |
Ga2—S6 | 2.3302 (8) | O16—Li2 | 1.943 (4) |
S1—Si1 | 2.0994 (10) | O22—Li2 | 1.924 (5) |
S4—Ga1—S1 | 120.54 (3) | Si3—S3—Ga1 | 113.36 (4) |
S4—Ga1—S3 | 105.01 (3) | Si4—S4—Ga1 | 107.45 (4) |
S4—Ga1—S2 | 109.18 (3) | O22—Li2—O16 | 146.9 (2) |
Si1—S1—Ga1 | 107.57 (4) | O6—Li1—O9 | 150.0 (2) |
Si2—S2—Ga1 | 111.60 (3) |
The structure and chemistry of silanethiolanes not only has been subject of our research for many years (e.g. Wojnowski et al., 1985; Becker, Dolega et al., 2001), but has awoken some interest among other scientific groups as well (Kovacs et al., 2000; Komuro et al., 2002). The tri-tert-butoxysilanethiolate ligand usually gives compounds of oligomeric structures with metals, in which it behaves as an S-ligand or as a chelating O,S-ligand. So far, electrically neutral mono or oligonuclear complexes have been most frequently obtained and characterized. The first ionic species of the ligand obtained recently were both heteroleptic: positive [Co(SR)2(NH3)4]+·RS− and negative Co(SR)3(H2O)−·HNEt3+ (Becker, Zalewska et al., 2001; Becker et al., 2002).
Previous attempts to obtain silanethiolatogallium compounds has led to (RS)3Ga(H2O) (Chojnacki et al., 2001). Now, under more careful experimental conditions, in the absence of water, the cordination shell of gallium was completed by a fourth thiolate anion, giving the title compound, (I). The molecular structure of (I) is shown in Fig. 1. The asymmetric unit is composed of two separate molecules not related by symmetry (Spek, 2002). An interesting feature of the thiolate is the internal twofold coordination of the lithium cation by two tert-butoxy O atoms, forming a kind of zwitterion. The Li···S contacts are too long to be regarded as coordination bonds. The EI positive ion mass spectrum containes no molecular peak, but the strongest peaks can be assigned to the most stable cationic degradation products: Ga(SR)3Li, m/e 915; Ga(SR)2, m/e 629; LiSR·Li, m/e 293; tBu m/e 57. The presented gallate(III), to our best knowledge, is the first structurally characterized homoleptic anionic metal complex of the ligand.