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The title compound, Li[Ga(C12H27O3SSi)4], has been obtained as a by-product of the reaction of a metastable GaBr solution with (tBuO)3SiSLi. The asymmetric unit is composed of two separate mol­ecules. Each lithium cation is coordinated by two O atoms from butoxy groups of the ligand.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680202055X/ob6190sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680202055X/ob6190Isup2.hkl
Contains datablock I

CCDC reference: 202289

Key indicators

  • Single-crystal X-ray study
  • T = 199 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.043
  • wR factor = 0.111
  • Data-to-parameter ratio = 19.6

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Yellow Alert Alert Level C:
PLAT_213 Alert C Atom C20C has ADP max/min Ratio ........... 3.30 prolate PLAT_213 Alert C Atom C21D has ADP max/min Ratio ........... 3.20 prolate PLAT_601 Alert C Structure Contains Solvent Accessible VOIDS of 69.00 A   3
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
3 Alert Level C = Please check

Comment top

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.

Experimental top

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.

Refinement top

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.

Computing details top

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.

Figures top
[Figure 1] Fig. 1. A view of the molecular structure of (I), showing 25% displacement ellipsoids and the atom-numbering scheme.
Lithium tetrakis(tri-tert-butoxysilanethiolato)gallate(III) top
Crystal data top
Li[Ga(C12H27O3SSi)4]F(000) = 5168
Mr = 1194.65Dx = 1.101 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 8000 reflections
a = 25.071 (5) Åθ = 10–15°
b = 23.872 (5) ŵ = 0.61 mm1
c = 26.189 (5) ÅT = 199 K
β = 113.16 (3)°Cube, colourless
V = 14411 (6) Å30.50 × 0.20 × 0.10 mm
Z = 8
Data collection top
Stoe IPDS
diffractometer
27232 independent reflections
Radiation source: fine-focus sealed tube18748 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.036
area IPDS scansθmax = 26.0°, θmin = 1.9°
Absorption correction: numerical
(IPDS; Stoe & Cie, 1997)
h = 3027
Tmin = 0.750, Tmax = 0.942k = 2929
65926 measured reflectionsl = 3128
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.043Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.111H-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 parametersΔρmax = 1.08 e Å3
9 restraintsΔρmin = 0.38 e Å3
Crystal data top
Li[Ga(C12H27O3SSi)4]V = 14411 (6) Å3
Mr = 1194.65Z = 8
Monoclinic, P21/nMo Kα radiation
a = 25.071 (5) ŵ = 0.61 mm1
b = 23.872 (5) ÅT = 199 K
c = 26.189 (5) Å0.50 × 0.20 × 0.10 mm
β = 113.16 (3)°
Data collection top
Stoe IPDS
diffractometer
27232 independent reflections
Absorption correction: numerical
(IPDS; Stoe & Cie, 1997)
18748 reflections with I > 2σ(I)
Tmin = 0.750, Tmax = 0.942Rint = 0.036
65926 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0439 restraints
wR(F2) = 0.111H-atom parameters constrained
S = 0.91Δρmax = 1.08 e Å3
27232 reflectionsΔρmin = 0.38 e Å3
1391 parameters
Special details top

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 (Å2) top
xyzUiso*/UeqOcc. (<1)
Ga10.234093 (10)0.629426 (10)0.169696 (11)0.03211 (7)
Ga20.240381 (11)0.646131 (11)0.663463 (12)0.03557 (7)
S10.26951 (3)0.63469 (3)0.10409 (3)0.05015 (18)
S20.19307 (3)0.71719 (2)0.17019 (3)0.03668 (14)
S30.15889 (3)0.56389 (2)0.14276 (3)0.03710 (14)
S40.29119 (3)0.60599 (3)0.25620 (3)0.05121 (19)
S50.23860 (4)0.73943 (3)0.66095 (3)0.0560 (2)
S60.29369 (3)0.61565 (2)0.61322 (3)0.03921 (14)
S70.15670 (3)0.59938 (4)0.63170 (4)0.0587 (2)
S80.29167 (2)0.61758 (2)0.75456 (3)0.03660 (14)
Si10.29222 (3)0.55323 (3)0.08997 (3)0.04414 (18)
Si20.14069 (3)0.74397 (3)0.08924 (3)0.03605 (15)
Si30.11966 (3)0.55541 (3)0.20031 (3)0.03707 (16)
Si40.34714 (3)0.67401 (3)0.29104 (3)0.04003 (16)
Si50.20979 (3)0.76405 (3)0.57735 (4)0.0500 (2)
Si60.29519 (3)0.52814 (3)0.60391 (3)0.03968 (16)
Si70.11801 (3)0.61146 (3)0.68913 (4)0.0546 (2)
Si80.37296 (3)0.65700 (3)0.79201 (3)0.03694 (15)
O10.34660 (10)0.55533 (9)0.07237 (11)0.0667 (6)
O20.23997 (10)0.52287 (9)0.03835 (11)0.0694 (6)
O40.16547 (8)0.73989 (7)0.04153 (8)0.0444 (4)
O50.11980 (9)0.80759 (7)0.08958 (9)0.0499 (5)
O60.08536 (7)0.69998 (7)0.07220 (8)0.0412 (4)
O70.15896 (8)0.55248 (7)0.26524 (8)0.0475 (5)
O80.07811 (8)0.50128 (7)0.18588 (9)0.0486 (5)
O90.08261 (7)0.61465 (7)0.19032 (8)0.0418 (4)
O100.31766 (10)0.72512 (8)0.30992 (10)0.0594 (5)
O110.39976 (8)0.65191 (8)0.34633 (8)0.0513 (5)
O120.36821 (9)0.69901 (8)0.24511 (9)0.0531 (5)
O130.18639 (10)0.82761 (9)0.57242 (10)0.0658 (6)
O140.16219 (9)0.72026 (9)0.53924 (9)0.0620 (6)
O150.26064 (10)0.76356 (12)0.55420 (10)0.0756 (7)
O160.34001 (7)0.50772 (6)0.66656 (7)0.0393 (4)
O170.31934 (9)0.51333 (8)0.55683 (8)0.0492 (5)
O180.23714 (8)0.49255 (8)0.59041 (9)0.0566 (5)
O190.13620 (9)0.67175 (8)0.71761 (10)0.0603 (6)
O200.04895 (10)0.60296 (11)0.65739 (13)0.0825 (8)
O210.13778 (12)0.56636 (10)0.73928 (12)0.0782 (7)
O220.41103 (7)0.62554 (7)0.76108 (7)0.0375 (4)
O230.39983 (8)0.64563 (9)0.85760 (8)0.0521 (5)
O240.37821 (8)0.72301 (7)0.78337 (9)0.0514 (5)
O30.30019 (11)0.51469 (8)0.14193 (10)0.0661 (6)
Li20.35454 (18)0.57733 (18)0.70825 (19)0.0419 (10)
Li10.10515 (18)0.65349 (17)0.1373 (2)0.0437 (10)
C10.40491 (13)0.57835 (15)0.09808 (14)0.0614 (8)
C1C0.4241 (2)0.5809 (2)0.16017 (18)0.1004 (14)
H1C10.39870.60650.16960.151*
H1C20.46420.59450.17690.151*
H1C30.42180.54340.17450.151*
C1B0.40149 (17)0.63610 (16)0.07346 (17)0.0746 (10)
H1B10.38830.63310.03300.112*
H1B20.43990.65360.08880.112*
H1B30.37410.65910.08260.112*
C1A0.44102 (19)0.5388 (2)0.0795 (2)0.1015 (15)
H1A10.44050.50140.09470.152*
H1A20.48110.55250.09300.152*
H1A30.42490.53690.03890.152*
C20.21708 (19)0.52973 (15)0.02000 (16)0.0788 (11)
C2C0.2179 (2)0.58684 (18)0.03939 (19)0.0993 (14)
H2C10.19430.61100.02620.149*
H2C20.20210.58730.08010.149*
H2C30.25800.60070.02490.149*
C2B0.2544 (3)0.4921 (2)0.0427 (2)0.1150 (17)
H2B10.29460.50570.02790.173*
H2B20.23840.49400.08330.173*
H2B30.25360.45330.03100.173*
C2A0.1589 (2)0.5017 (3)0.0401 (3)0.150 (3)
H2A10.16300.46420.02380.224*
H2A20.14330.49860.08070.224*
H2A30.13240.52400.02900.224*
C30.30473 (17)0.45529 (13)0.15156 (17)0.0703 (10)
C3C0.3349 (2)0.42744 (15)0.1176 (2)0.0955 (15)
H3C10.31280.43480.07800.143*
H3C20.33720.38690.12420.143*
H3C30.37420.44280.12870.143*
C3B0.2442 (2)0.43251 (15)0.1354 (3)0.1087 (18)
H3B10.22570.45060.15780.163*
H3B20.24610.39200.14180.163*
H3B30.22150.44010.09600.163*
C3A0.3415 (2)0.4498 (2)0.2132 (2)0.1134 (19)
H3A10.38030.46510.22130.170*
H3A20.34480.41020.22380.170*
H3A30.32330.47050.23440.170*
C40.19883 (15)0.77744 (12)0.02177 (14)0.0574 (8)
C4C0.15932 (18)0.82420 (15)0.01176 (19)0.0828 (12)
H4C10.12670.80810.04300.124*
H4C20.18130.84940.02590.124*
H4C30.14450.84530.01200.124*
C4B0.25000 (17)0.79959 (17)0.07073 (19)0.0842 (12)
H4B10.23620.82370.09320.126*
H4B20.27510.82130.05740.126*
H4B30.27200.76820.09340.126*
C4A0.2194 (2)0.74187 (17)0.01486 (19)0.0906 (14)
H4A10.24370.71130.00710.136*
H4A20.24200.76510.02990.136*
H4A30.18580.72630.04540.136*
C50.10443 (16)0.84613 (14)0.12250 (16)0.0673 (9)*
C5A0.0781 (3)0.8208 (3)0.1549 (3)0.0852 (18)*0.704 (7)
H5A10.10620.79640.18260.128*0.704 (7)
H5A20.04490.79850.13100.128*0.704 (7)
H5A30.06490.84980.17370.128*0.704 (7)
C5B0.1627 (3)0.8762 (3)0.1568 (3)0.091 (2)*0.704 (7)
H5B10.18050.88940.13180.137*0.704 (7)
H5B20.18890.84990.18380.137*0.704 (7)
H5B30.15520.90820.17650.137*0.704 (7)
C5C0.0639 (3)0.8892 (2)0.0799 (3)0.0751 (16)*0.704 (7)
H5C10.02940.86980.05400.113*0.704 (7)
H5C20.08480.90640.05920.113*0.704 (7)
H5C30.05220.91830.09980.113*0.704 (7)
C5D0.0346 (6)0.8263 (8)0.1036 (9)0.119 (7)*0.296 (7)
H5D10.01030.85960.09910.178*0.296 (7)
H5D20.03120.80210.13240.178*0.296 (7)
H5D30.02180.80590.06840.178*0.296 (7)
C5E0.1070 (6)0.8234 (5)0.1814 (5)0.061 (3)*0.296 (7)
H5E10.14750.81730.20660.092*0.296 (7)
H5E20.08560.78800.17580.092*0.296 (7)
H5E30.08940.85110.19760.092*0.296 (7)
C5F0.0957 (6)0.9014 (4)0.1075 (6)0.071 (4)*0.296 (7)
H5F10.06990.91830.12320.107*0.296 (7)
H5F20.07800.90430.06690.107*0.296 (7)
H5F30.13300.92110.12160.107*0.296 (7)
C60.04088 (15)0.68688 (15)0.01776 (15)0.0722 (10)
C6C0.00662 (15)0.65729 (19)0.02861 (17)0.0867 (12)
H6C10.00970.62510.05300.130*
H6C20.03630.64430.00660.130*
H6C30.02420.68320.04660.130*
C6B0.0230 (2)0.7370 (2)0.0173 (2)0.139 (3)
H6B10.00270.76270.00190.209*
H6B20.00290.72620.05500.209*
H6B30.05740.75570.01840.209*
C6A0.0703 (2)0.6437 (2)0.0084 (2)0.124 (2)
H6A10.10450.66080.01130.185*
H6A20.04260.63290.04540.185*
H6A30.08200.61040.01530.185*
C70.18548 (14)0.50573 (14)0.30272 (15)0.0639 (9)
C7C0.13823 (18)0.47663 (18)0.31661 (19)0.0888 (13)
H7C10.12150.50340.33460.133*
H7C20.15530.44510.34180.133*
H7C30.10770.46270.28230.133*
C7B0.21248 (19)0.46585 (17)0.2752 (2)0.0908 (13)
H7B10.18220.45040.24150.136*
H7B20.23160.43530.30080.136*
H7B30.24110.48590.26520.136*
C7A0.22991 (19)0.5323 (2)0.35405 (16)0.0988 (15)
H7A10.26050.54960.34490.148*
H7A20.24700.50360.38260.148*
H7A30.21120.56100.36810.148*
C80.04293 (13)0.46755 (12)0.13917 (15)0.0567 (8)
C8C0.01071 (17)0.50516 (17)0.09004 (18)0.0867 (12)
H8C10.01380.53140.09990.130*
H8C20.01360.48220.05840.130*
H8C30.03870.52620.08000.130*
C8B0.00130 (16)0.43686 (15)0.1586 (2)0.0833 (12)
H8B10.02340.41430.19130.125*
H8B20.02380.41240.12880.125*
H8B30.02250.46410.16810.125*
C8A0.08235 (17)0.42677 (16)0.1266 (2)0.0884 (13)
H8A10.10910.44750.11460.133*
H8A20.05890.40120.09690.133*
H8A30.10450.40510.16000.133*
C90.05082 (13)0.63883 (12)0.22168 (16)0.0576 (8)
C9C0.0225 (2)0.59328 (16)0.2422 (2)0.0958 (16)
H9C10.00290.57090.21060.144*
H9C20.00040.61020.26100.144*
H9C30.05250.56910.26820.144*
C9B0.00486 (17)0.67607 (16)0.1799 (2)0.0860 (13)
H9B10.02380.70580.16730.129*
H9B20.01930.69290.19750.129*
H9B30.01950.65350.14800.129*
C9A0.0932 (2)0.67350 (19)0.2679 (2)0.0930 (14)
H9A10.12320.64910.29350.139*
H9A20.07260.69260.28790.139*
H9A30.11120.70140.25220.139*
C100.29911 (15)0.73603 (14)0.35412 (15)0.0634 (8)
C10A0.2780 (6)0.6799 (4)0.3698 (6)0.091 (3)0.67 (2)
H10A0.24380.66660.33830.137*0.67 (2)
H10B0.26800.68570.40200.137*0.67 (2)
H10C0.30900.65190.37890.137*0.67 (2)
C10B0.2442 (7)0.7711 (5)0.3288 (7)0.092 (4)0.67 (2)
H10D0.25390.80790.31830.139*0.67 (2)
H10E0.22660.77580.35590.139*0.67 (2)
H10F0.21670.75220.29570.139*0.67 (2)
C10C0.3477 (6)0.7621 (10)0.3966 (6)0.137 (7)0.67 (2)
H10G0.38160.73750.40680.206*0.67 (2)
H10H0.33880.76900.42930.206*0.67 (2)
H10I0.35620.79780.38280.206*0.67 (2)
C10D0.3138 (16)0.6921 (7)0.3992 (11)0.090 (8)0.33 (2)
H10J0.29470.70150.42440.135*0.33 (2)
H10K0.35590.69090.42010.135*0.33 (2)
H10L0.30020.65540.38230.135*0.33 (2)
C10E0.2407 (14)0.755 (2)0.3278 (12)0.137 (14)0.33 (2)
H10M0.22900.77300.35520.205*0.33 (2)
H10N0.21540.72230.31190.205*0.33 (2)
H10O0.23750.78110.29820.205*0.33 (2)
C10F0.3353 (12)0.7916 (9)0.3915 (12)0.093 (6)0.33 (2)
H10P0.31270.80830.41090.139*0.33 (2)
H10Q0.34100.81940.36670.139*0.33 (2)
H10R0.37310.77930.41880.139*0.33 (2)
C110.43955 (13)0.60540 (13)0.35878 (14)0.0582 (8)
C11A0.4131 (2)0.55768 (16)0.3776 (2)0.0909 (13)
H11A0.40680.56880.41080.136*
H11B0.43930.52540.38640.136*
H11C0.37590.54760.34800.136*
C11B0.49483 (19)0.6262 (2)0.4044 (2)0.124 (2)
H11D0.50860.65970.39150.185*
H11E0.52450.59690.41380.185*
H11F0.48720.63560.43730.185*
C11C0.45138 (18)0.58912 (19)0.30859 (19)0.0899 (13)
H11G0.41490.57870.27820.135*
H11H0.47810.55720.31790.135*
H11I0.46880.62090.29710.135*
C120.39575 (16)0.75177 (14)0.24241 (15)0.0671 (9)
C12A0.44408 (17)0.76441 (16)0.29842 (18)0.0837 (12)
H12A0.42750.76920.32640.126*
H12B0.46400.79890.29580.126*
H12C0.47180.73330.30920.126*
C12C0.3504 (2)0.79819 (16)0.2262 (2)0.0950 (14)
H12D0.31710.78710.19270.142*
H12E0.36730.83270.21880.142*
H12F0.33760.80460.25660.142*
C12B0.4181 (3)0.7428 (2)0.1976 (2)0.1160 (19)
H12G0.44790.71350.20920.174*
H12H0.43510.77770.19120.174*
H12I0.38610.73130.16330.174*
C130.14398 (16)0.85604 (14)0.58853 (18)0.0761 (11)
C13C0.1777 (2)0.88229 (19)0.6439 (2)0.1141 (18)
H13A0.19550.85290.67150.171*
H13B0.15150.90470.65530.171*
H13C0.20810.90640.64110.171*
C13B0.1180 (2)0.90076 (16)0.5437 (2)0.1076 (17)
H13D0.14900.92540.54290.161*
H13E0.08950.92290.55200.161*
H13F0.09890.88260.50740.161*
C13A0.0979 (2)0.81561 (19)0.5890 (3)0.1077 (17)
H13G0.07890.79860.55220.162*
H13H0.06900.83580.59850.162*
H13I0.11580.78620.61660.162*
C140.13754 (17)0.71083 (17)0.48022 (15)0.0795 (11)
C14C0.1814 (2)0.6772 (2)0.46499 (17)0.0954 (14)
H14A0.21470.70110.46920.143*
H14B0.16290.66440.42640.143*
H14C0.19470.64470.48970.143*
C14B0.08334 (19)0.6759 (2)0.4698 (2)0.1069 (16)
H14D0.09410.64140.49170.160*
H14E0.06490.66650.43020.160*
H14F0.05620.69750.48060.160*
C14A0.1227 (2)0.7656 (2)0.44913 (18)0.1158 (18)
H14G0.09690.78730.46160.174*
H14H0.10320.75820.40920.174*
H14I0.15830.78690.45630.174*
C150.31134 (17)0.79751 (16)0.56322 (19)0.0783 (11)
C15C0.3568 (2)0.7548 (2)0.5642 (3)0.130 (2)
H15A0.36890.73290.59860.195*
H15B0.39040.77430.56250.195*
H15C0.34020.72960.53230.195*
C15B0.3288 (2)0.8328 (3)0.6139 (2)0.124 (2)
H15D0.29570.85540.61260.186*
H15E0.36070.85760.61560.186*
H15F0.34170.80880.64680.186*
C15A0.2959 (3)0.8339 (2)0.5113 (2)0.132 (2)
H15G0.27870.81040.47810.198*
H15H0.33110.85180.51140.198*
H15I0.26810.86280.51120.198*
C160.35228 (13)0.45035 (11)0.68936 (13)0.0506 (7)
C16C0.40993 (17)0.45347 (14)0.73798 (16)0.0749 (10)
H16A0.44010.46460.72490.112*
H16B0.41950.41670.75590.112*
H16C0.40780.48120.76470.112*
C16B0.30518 (18)0.43333 (16)0.70785 (19)0.0798 (11)
H16D0.30410.45950.73630.120*
H16E0.31290.39540.72340.120*
H16F0.26780.43390.67600.120*
C16A0.35607 (19)0.41063 (13)0.64567 (17)0.0763 (11)
H16G0.31920.41080.61320.114*
H16H0.36420.37260.66100.114*
H16I0.38730.42270.63460.114*
C170.36233 (15)0.53528 (12)0.53808 (13)0.0561 (8)
C17C0.37299 (18)0.48735 (14)0.50399 (16)0.0723 (10)
H17A0.38750.45440.52780.109*
H17B0.40170.49920.48940.109*
H17C0.33650.47790.47300.109*
C17B0.41672 (16)0.55025 (17)0.58702 (17)0.0752 (10)
H17D0.40890.58200.60690.113*
H17E0.44710.56060.57410.113*
H17F0.42960.51800.61210.113*
C17A0.3363 (2)0.58556 (15)0.50055 (17)0.0898 (14)
H17G0.29990.57440.47040.135*
H17H0.36360.59890.48490.135*
H17I0.32860.61560.52230.135*
C180.18911 (14)0.47531 (16)0.54054 (17)0.0803 (13)
C18C0.1679 (2)0.5242 (2)0.50217 (19)0.1091 (18)
H18A0.15650.55450.52110.164*
H18B0.13430.51290.46900.164*
H18C0.19890.53740.49120.164*
C18B0.14348 (18)0.4546 (2)0.5613 (2)0.123 (2)
H18D0.15900.42270.58640.185*
H18E0.10860.44300.52960.185*
H18F0.13360.48500.58130.185*
C18A0.20994 (19)0.42797 (19)0.5132 (2)0.1111 (19)
H18G0.24160.44170.50350.167*
H18H0.17770.41550.47940.167*
H18I0.22380.39650.53910.167*
C190.13302 (16)0.69608 (15)0.76701 (18)0.0733 (11)
C19C0.1856 (2)0.6775 (2)0.81643 (19)0.0940 (13)
H19A0.18420.63680.82080.141*
H19B0.18590.69610.84990.141*
H19C0.22070.68750.81070.141*
C19B0.0783 (2)0.6762 (2)0.7737 (3)0.1152 (19)
H19D0.04410.68770.74130.173*
H19E0.07670.69280.80730.173*
H19F0.07900.63520.77690.173*
C19A0.1333 (3)0.75826 (18)0.7582 (3)0.124 (2)
H19G0.16800.76860.75190.186*
H19H0.13350.77780.79120.186*
H19I0.09860.76890.72590.186*
C200.00568 (15)0.6261 (2)0.6062 (2)0.1063 (17)
C20C0.05141 (18)0.6196 (3)0.6148 (3)0.170 (3)
H20A0.05740.58000.62100.256*
H20B0.08390.63300.58180.256*
H20C0.04920.64160.64720.256*
C20B0.0052 (2)0.5901 (3)0.5581 (3)0.139 (2)
H20D0.04240.59390.55440.208*
H20E0.02630.60230.52370.208*
H20F0.00080.55080.56540.208*
C20A0.0194 (2)0.6863 (2)0.5994 (3)0.150 (3)
H20G0.02140.70780.63190.224*
H20H0.01100.70180.56590.224*
H20I0.05680.68840.59580.224*
C210.1367 (2)0.50654 (15)0.7428 (2)0.0812 (12)
C21A0.1285 (6)0.4893 (4)0.7942 (5)0.111 (4)0.654 (14)
H21A0.15990.50500.82680.166*0.654 (14)
H21B0.12930.44840.79690.166*0.654 (14)
H21C0.09110.50330.79250.166*0.654 (14)
C21B0.0833 (3)0.4805 (3)0.6925 (4)0.089 (3)0.654 (14)
H21D0.08460.43960.69540.133*0.654 (14)
H21E0.08540.49170.65730.133*0.654 (14)
H21F0.04690.49420.69360.133*0.654 (14)
C21C0.1908 (3)0.4839 (3)0.7405 (5)0.089 (3)0.654 (14)
H21G0.19160.49250.70420.134*0.654 (14)
H21H0.19200.44320.74580.134*0.654 (14)
H21I0.22440.50110.76980.134*0.654 (14)
C21D0.0976 (11)0.5027 (10)0.7700 (15)0.175 (15)0.346 (14)
H21J0.09870.46470.78450.263*0.346 (14)
H21K0.05810.51120.74340.263*0.346 (14)
H21L0.10890.52960.80070.263*0.346 (14)
C21E0.1331 (14)0.4824 (5)0.6891 (10)0.159 (13)0.346 (14)
H21M0.10080.49980.65850.239*0.346 (14)
H21N0.12670.44190.68900.239*0.346 (14)
H21O0.16940.48970.68450.239*0.346 (14)
C21F0.2023 (9)0.4948 (8)0.7898 (13)0.136 (9)0.346 (14)
H21P0.20750.45450.79750.204*0.346 (14)
H21Q0.20740.51490.82410.204*0.346 (14)
H21R0.23110.50800.77590.204*0.346 (14)
C220.46798 (11)0.64053 (13)0.76089 (14)0.0518 (7)
C22C0.45662 (17)0.68494 (15)0.71584 (19)0.0792 (12)
H22A0.43240.66900.67960.119*
H22B0.49360.69740.71520.119*
H22C0.43660.71700.72380.119*
C22B0.49147 (13)0.58717 (14)0.74619 (16)0.0656 (9)
H22D0.49780.55930.77540.098*
H22E0.52830.59520.74280.098*
H22F0.46350.57260.71080.098*
C22A0.50791 (14)0.66125 (19)0.81751 (18)0.0873 (13)
H22G0.49120.69480.82700.131*
H22H0.54580.67040.81710.131*
H22I0.51260.63200.84520.131*
C230.40361 (14)0.59959 (18)0.89475 (14)0.0695 (10)
C23C0.4080 (2)0.54440 (18)0.86758 (19)0.0951 (14)
H23A0.37230.53820.83460.143*
H23B0.41350.51370.89400.143*
H23C0.44120.54580.85660.143*
C23B0.34951 (16)0.6009 (2)0.90776 (17)0.0968 (15)
H23D0.34660.63750.92350.145*
H23E0.35210.57140.93460.145*
H23F0.31510.59470.87360.145*
C23A0.45739 (18)0.6109 (3)0.94593 (17)0.1157 (19)
H23G0.49120.61170.93600.174*
H23H0.46240.58110.97320.174*
H23I0.45360.64700.96190.174*
C240.37161 (16)0.77265 (13)0.81258 (16)0.0693 (10)
C24C0.3645 (3)0.82043 (15)0.7718 (2)0.1159 (18)
H24A0.40020.82440.76520.174*
H24B0.35680.85540.78730.174*
H24C0.33200.81220.73660.174*
C24B0.4254 (2)0.77977 (19)0.8644 (2)0.1129 (18)
H24D0.42960.74770.88910.169*
H24E0.42230.81430.88340.169*
H24F0.45930.78210.85470.169*
C24A0.3177 (2)0.76691 (18)0.8242 (2)0.0956 (14)
H24G0.28490.75710.78990.143*
H24H0.30970.80250.83850.143*
H24I0.32350.73740.85200.143*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ga10.02456 (13)0.03883 (13)0.03213 (15)0.00143 (10)0.01029 (11)0.00557 (10)
Ga20.02603 (13)0.04128 (14)0.03333 (16)0.00412 (10)0.00514 (11)0.00576 (11)
S10.0670 (5)0.0416 (3)0.0599 (5)0.0138 (3)0.0443 (4)0.0145 (3)
S20.0343 (3)0.0388 (3)0.0345 (3)0.0005 (2)0.0108 (3)0.0025 (2)
S30.0308 (3)0.0381 (3)0.0409 (4)0.0023 (2)0.0126 (3)0.0029 (2)
S40.0388 (4)0.0579 (4)0.0410 (4)0.0158 (3)0.0014 (3)0.0177 (3)
S50.0779 (5)0.0423 (3)0.0400 (4)0.0133 (3)0.0148 (4)0.0014 (3)
S60.0387 (3)0.0411 (3)0.0363 (4)0.0062 (2)0.0130 (3)0.0042 (3)
S70.0316 (3)0.0838 (5)0.0542 (5)0.0111 (3)0.0099 (3)0.0245 (4)
S80.0262 (3)0.0461 (3)0.0337 (3)0.0038 (2)0.0077 (2)0.0017 (2)
Si10.0464 (4)0.0438 (4)0.0491 (5)0.0154 (3)0.0261 (4)0.0117 (3)
Si20.0360 (4)0.0302 (3)0.0394 (4)0.0044 (3)0.0120 (3)0.0014 (3)
Si30.0294 (3)0.0361 (3)0.0450 (4)0.0058 (3)0.0138 (3)0.0005 (3)
Si40.0333 (4)0.0468 (4)0.0374 (4)0.0046 (3)0.0110 (3)0.0027 (3)
Si50.0422 (4)0.0594 (4)0.0416 (5)0.0146 (3)0.0090 (4)0.0067 (3)
Si60.0351 (4)0.0415 (3)0.0368 (4)0.0026 (3)0.0081 (3)0.0098 (3)
Si70.0349 (4)0.0585 (5)0.0713 (6)0.0044 (3)0.0217 (4)0.0158 (4)
Si80.0301 (3)0.0458 (4)0.0306 (4)0.0062 (3)0.0073 (3)0.0048 (3)
O10.0548 (13)0.0784 (14)0.0741 (17)0.0164 (11)0.0332 (12)0.0088 (12)
O20.0719 (15)0.0575 (12)0.0742 (17)0.0095 (11)0.0238 (13)0.0047 (11)
O40.0535 (11)0.0403 (9)0.0411 (11)0.0071 (8)0.0204 (9)0.0097 (8)
O50.0563 (12)0.0325 (9)0.0618 (13)0.0111 (8)0.0243 (10)0.0013 (8)
O60.0348 (9)0.0389 (9)0.0406 (11)0.0002 (7)0.0047 (8)0.0018 (7)
O70.0433 (10)0.0537 (10)0.0442 (12)0.0104 (8)0.0158 (9)0.0063 (8)
O80.0404 (10)0.0412 (9)0.0635 (14)0.0124 (8)0.0197 (10)0.0048 (8)
O90.0357 (9)0.0398 (9)0.0567 (12)0.0023 (7)0.0256 (9)0.0006 (8)
O100.0674 (14)0.0558 (11)0.0623 (15)0.0096 (10)0.0336 (12)0.0070 (10)
O110.0406 (10)0.0583 (11)0.0420 (12)0.0010 (8)0.0024 (9)0.0050 (9)
O120.0553 (12)0.0580 (11)0.0488 (13)0.0247 (9)0.0235 (10)0.0043 (9)
O130.0594 (13)0.0593 (12)0.0690 (16)0.0158 (10)0.0148 (12)0.0155 (11)
O140.0555 (13)0.0731 (13)0.0434 (13)0.0113 (10)0.0043 (10)0.0038 (10)
O150.0559 (14)0.116 (2)0.0536 (15)0.0052 (13)0.0204 (12)0.0004 (13)
O160.0389 (9)0.0372 (8)0.0398 (11)0.0029 (7)0.0134 (8)0.0020 (7)
O170.0549 (12)0.0526 (10)0.0399 (11)0.0100 (9)0.0183 (9)0.0092 (8)
O180.0419 (11)0.0566 (11)0.0611 (14)0.0088 (9)0.0092 (10)0.0238 (10)
O190.0479 (12)0.0615 (12)0.0758 (16)0.0075 (9)0.0290 (11)0.0178 (11)
O200.0393 (12)0.0926 (17)0.116 (2)0.0159 (11)0.0314 (14)0.0251 (15)
O210.0989 (19)0.0614 (14)0.0829 (19)0.0056 (12)0.0451 (16)0.0043 (12)
O220.0253 (8)0.0492 (9)0.0355 (10)0.0054 (7)0.0093 (7)0.0011 (7)
O230.0409 (10)0.0768 (13)0.0304 (10)0.0079 (9)0.0051 (8)0.0048 (9)
O240.0514 (11)0.0453 (10)0.0524 (13)0.0111 (8)0.0148 (10)0.0135 (8)
O30.0956 (17)0.0495 (11)0.0733 (16)0.0293 (11)0.0549 (14)0.0260 (10)
Li20.035 (2)0.050 (2)0.035 (2)0.0026 (18)0.0080 (19)0.0067 (18)
Li10.035 (2)0.044 (2)0.051 (3)0.0029 (17)0.016 (2)0.0089 (19)
C10.0413 (16)0.093 (2)0.053 (2)0.0056 (15)0.0214 (15)0.0093 (17)
C1C0.082 (3)0.152 (4)0.056 (3)0.016 (3)0.015 (2)0.013 (3)
C1B0.069 (2)0.100 (3)0.063 (2)0.0059 (19)0.035 (2)0.0025 (19)
C1A0.079 (3)0.136 (4)0.114 (4)0.046 (3)0.066 (3)0.028 (3)
C20.096 (3)0.070 (2)0.054 (2)0.006 (2)0.012 (2)0.0037 (17)
C2C0.125 (4)0.092 (3)0.067 (3)0.006 (3)0.022 (3)0.019 (2)
C2B0.147 (5)0.097 (3)0.117 (4)0.016 (3)0.069 (4)0.018 (3)
C2A0.091 (4)0.151 (5)0.179 (7)0.023 (4)0.024 (4)0.004 (5)
C30.087 (3)0.0529 (17)0.088 (3)0.0337 (17)0.054 (2)0.0339 (17)
C3C0.131 (4)0.060 (2)0.120 (4)0.048 (2)0.076 (3)0.024 (2)
C3B0.104 (3)0.053 (2)0.194 (6)0.012 (2)0.086 (4)0.019 (3)
C3A0.136 (4)0.128 (4)0.093 (4)0.082 (3)0.062 (3)0.056 (3)
C40.068 (2)0.0549 (16)0.058 (2)0.0121 (14)0.0331 (17)0.0255 (14)
C4C0.091 (3)0.069 (2)0.094 (3)0.0193 (19)0.044 (2)0.047 (2)
C4B0.068 (2)0.093 (3)0.092 (3)0.015 (2)0.032 (2)0.024 (2)
C4A0.133 (4)0.085 (3)0.088 (3)0.024 (2)0.080 (3)0.030 (2)
C60.061 (2)0.077 (2)0.050 (2)0.0191 (17)0.0084 (16)0.0047 (16)
C6C0.048 (2)0.122 (3)0.070 (3)0.027 (2)0.0010 (18)0.007 (2)
C6B0.087 (3)0.172 (5)0.089 (4)0.035 (3)0.039 (3)0.063 (3)
C6A0.118 (4)0.153 (5)0.101 (4)0.042 (3)0.044 (3)0.075 (4)
C70.0575 (19)0.075 (2)0.056 (2)0.0082 (16)0.0188 (16)0.0283 (16)
C7C0.081 (3)0.099 (3)0.087 (3)0.019 (2)0.033 (2)0.039 (2)
C7B0.080 (3)0.088 (3)0.103 (4)0.027 (2)0.035 (3)0.042 (2)
C7A0.086 (3)0.131 (3)0.052 (2)0.033 (3)0.003 (2)0.034 (2)
C80.0436 (16)0.0474 (15)0.071 (2)0.0156 (12)0.0135 (15)0.0151 (14)
C8C0.064 (2)0.090 (3)0.079 (3)0.028 (2)0.002 (2)0.007 (2)
C8B0.066 (2)0.067 (2)0.118 (4)0.0376 (18)0.037 (2)0.021 (2)
C8A0.067 (2)0.075 (2)0.118 (4)0.0128 (18)0.031 (2)0.043 (2)
C90.0534 (18)0.0513 (16)0.085 (3)0.0030 (13)0.0457 (18)0.0101 (15)
C9C0.111 (3)0.072 (2)0.161 (5)0.003 (2)0.114 (4)0.002 (2)
C9B0.073 (2)0.075 (2)0.125 (4)0.0288 (19)0.056 (3)0.001 (2)
C9A0.094 (3)0.111 (3)0.091 (3)0.019 (2)0.055 (3)0.045 (3)
C100.065 (2)0.074 (2)0.058 (2)0.0061 (16)0.0313 (18)0.0041 (16)
C10A0.102 (7)0.120 (6)0.075 (7)0.028 (5)0.060 (6)0.022 (5)
C10B0.078 (7)0.071 (5)0.123 (9)0.017 (3)0.035 (6)0.026 (4)
C10C0.098 (7)0.227 (19)0.087 (8)0.027 (10)0.037 (6)0.098 (12)
C10D0.15 (2)0.079 (10)0.070 (13)0.030 (11)0.075 (15)0.026 (9)
C10E0.094 (18)0.27 (4)0.063 (14)0.04 (2)0.052 (13)0.01 (2)
C10F0.103 (14)0.090 (11)0.097 (12)0.028 (10)0.051 (11)0.041 (10)
C110.0415 (16)0.0623 (17)0.053 (2)0.0091 (13)0.0002 (14)0.0039 (14)
C11A0.106 (3)0.080 (3)0.083 (3)0.025 (2)0.033 (3)0.020 (2)
C11B0.072 (3)0.112 (3)0.111 (4)0.022 (2)0.045 (3)0.022 (3)
C11C0.063 (2)0.118 (3)0.089 (3)0.025 (2)0.031 (2)0.009 (2)
C120.072 (2)0.070 (2)0.064 (2)0.0359 (17)0.0318 (19)0.0029 (16)
C12A0.067 (2)0.083 (2)0.095 (3)0.0408 (19)0.026 (2)0.018 (2)
C12C0.107 (3)0.069 (2)0.093 (3)0.026 (2)0.023 (3)0.017 (2)
C12B0.154 (5)0.118 (3)0.116 (4)0.076 (3)0.096 (4)0.023 (3)
C130.064 (2)0.0552 (18)0.093 (3)0.0242 (16)0.014 (2)0.0030 (18)
C13C0.120 (4)0.093 (3)0.099 (4)0.032 (3)0.011 (3)0.024 (3)
C13B0.092 (3)0.064 (2)0.126 (4)0.033 (2)0.001 (3)0.015 (2)
C13A0.077 (3)0.097 (3)0.165 (5)0.019 (2)0.065 (3)0.006 (3)
C140.073 (2)0.098 (3)0.042 (2)0.023 (2)0.0048 (18)0.0033 (18)
C14C0.101 (3)0.127 (4)0.051 (2)0.019 (3)0.022 (2)0.017 (2)
C14B0.068 (3)0.136 (4)0.079 (3)0.008 (3)0.010 (2)0.021 (3)
C14A0.133 (4)0.121 (4)0.052 (3)0.030 (3)0.009 (3)0.020 (2)
C150.071 (2)0.084 (2)0.093 (3)0.0064 (19)0.046 (2)0.018 (2)
C15C0.075 (3)0.107 (4)0.215 (7)0.011 (3)0.064 (4)0.030 (4)
C15B0.081 (3)0.200 (6)0.093 (4)0.050 (4)0.038 (3)0.026 (4)
C15A0.226 (7)0.087 (3)0.108 (4)0.007 (4)0.093 (5)0.019 (3)
C160.0585 (18)0.0423 (14)0.0535 (19)0.0041 (12)0.0247 (15)0.0077 (12)
C16C0.076 (2)0.064 (2)0.069 (2)0.0159 (17)0.012 (2)0.0188 (17)
C16B0.086 (3)0.077 (2)0.090 (3)0.0057 (19)0.049 (2)0.018 (2)
C16A0.113 (3)0.0426 (16)0.080 (3)0.0153 (17)0.045 (2)0.0012 (15)
C170.079 (2)0.0547 (16)0.0441 (18)0.0154 (15)0.0343 (17)0.0036 (13)
C17C0.105 (3)0.0644 (19)0.063 (2)0.0259 (19)0.050 (2)0.0011 (16)
C17B0.070 (2)0.095 (3)0.074 (3)0.0087 (19)0.042 (2)0.007 (2)
C17A0.158 (4)0.067 (2)0.060 (2)0.041 (2)0.059 (3)0.0173 (17)
C180.0458 (18)0.085 (2)0.084 (3)0.0049 (17)0.0024 (18)0.055 (2)
C18C0.083 (3)0.125 (4)0.074 (3)0.028 (3)0.018 (2)0.041 (3)
C18B0.057 (2)0.139 (4)0.157 (5)0.048 (3)0.023 (3)0.085 (4)
C18A0.079 (3)0.106 (3)0.120 (4)0.007 (2)0.009 (3)0.082 (3)
C190.065 (2)0.074 (2)0.094 (3)0.0056 (17)0.045 (2)0.031 (2)
C19C0.090 (3)0.126 (3)0.080 (3)0.012 (3)0.049 (3)0.034 (3)
C19B0.085 (3)0.143 (4)0.152 (5)0.012 (3)0.084 (3)0.055 (4)
C19A0.147 (5)0.072 (3)0.165 (6)0.006 (3)0.074 (4)0.042 (3)
C200.0301 (18)0.125 (4)0.136 (5)0.008 (2)0.002 (2)0.025 (3)
C20C0.033 (2)0.207 (7)0.258 (9)0.016 (3)0.043 (4)0.067 (6)
C20B0.063 (3)0.189 (6)0.125 (5)0.026 (3)0.005 (3)0.049 (4)
C20A0.078 (3)0.124 (4)0.188 (7)0.004 (3)0.012 (4)0.026 (4)
C210.095 (3)0.061 (2)0.105 (4)0.0031 (19)0.058 (3)0.008 (2)
C21A0.146 (10)0.088 (5)0.120 (8)0.007 (6)0.075 (7)0.021 (5)
C21B0.073 (5)0.065 (4)0.124 (7)0.019 (3)0.034 (4)0.008 (3)
C21C0.066 (4)0.062 (3)0.147 (10)0.004 (3)0.049 (5)0.008 (4)
C21D0.125 (18)0.126 (15)0.33 (4)0.002 (13)0.14 (2)0.10 (2)
C21E0.27 (4)0.048 (7)0.19 (2)0.024 (12)0.13 (3)0.015 (9)
C21F0.155 (18)0.104 (12)0.19 (3)0.027 (11)0.108 (19)0.037 (13)
C220.0287 (13)0.0697 (18)0.060 (2)0.0108 (12)0.0212 (13)0.0029 (14)
C22C0.077 (2)0.076 (2)0.108 (3)0.0066 (18)0.062 (2)0.018 (2)
C22B0.0399 (16)0.084 (2)0.079 (3)0.0006 (15)0.0300 (17)0.0023 (18)
C22A0.0357 (17)0.130 (3)0.090 (3)0.0265 (19)0.0183 (18)0.036 (3)
C230.0480 (18)0.119 (3)0.0340 (18)0.0010 (18)0.0086 (15)0.0241 (18)
C23C0.102 (3)0.092 (3)0.081 (3)0.018 (2)0.025 (3)0.042 (2)
C23B0.059 (2)0.180 (5)0.053 (2)0.014 (3)0.0232 (19)0.026 (3)
C23A0.058 (2)0.225 (6)0.043 (2)0.011 (3)0.0023 (19)0.036 (3)
C240.069 (2)0.0502 (17)0.077 (3)0.0124 (15)0.0163 (19)0.0296 (16)
C24C0.161 (5)0.0421 (19)0.129 (4)0.014 (2)0.040 (4)0.018 (2)
C24B0.098 (3)0.099 (3)0.106 (4)0.018 (3)0.001 (3)0.062 (3)
C24A0.094 (3)0.092 (3)0.103 (4)0.007 (2)0.041 (3)0.042 (2)
Geometric parameters (Å, º) top
Ga1—S42.2234 (11)C10—C10B1.523 (14)
Ga1—S12.2261 (9)C10—C10A1.553 (10)
Ga1—S32.3353 (8)C10—C10F1.686 (19)
Ga1—S22.3363 (7)C10A—H10A0.9800
Ga1—Li13.057 (4)C10A—H10B0.9800
Ga2—S52.2280 (9)C10A—H10C0.9800
Ga2—S72.2285 (9)C10B—H10D0.9800
Ga2—S82.3231 (10)C10B—H10E0.9800
Ga2—S62.3302 (8)C10B—H10F0.9800
Ga2—Li23.102 (4)C10C—H10G0.9800
S1—Si12.0994 (10)C10C—H10H0.9800
S2—Si22.1065 (12)C10C—H10I0.9800
S2—Li12.534 (4)C10D—H10J0.9800
S3—Si32.1086 (11)C10D—H10K0.9800
S3—Li12.502 (4)C10D—H10L0.9800
S4—Si42.1049 (10)C10E—H10M0.9800
S5—Si52.1016 (13)C10E—H10N0.9800
S6—Si62.1053 (10)C10E—H10O0.9800
S6—Li22.524 (5)C10F—H10P0.9800
S7—Si72.1056 (13)C10F—H10Q0.9800
S8—Si82.1045 (10)C10F—H10R0.9800
S8—Li22.526 (4)C11—C11A1.496 (5)
Si1—O31.589 (2)C11—C11C1.508 (5)
Si1—O11.602 (2)C11—C11B1.514 (5)
Si1—O21.636 (3)C11A—H11A0.9800
Si2—O41.602 (2)C11A—H11B0.9800
Si2—O51.6077 (17)C11A—H11C0.9800
Si2—O61.6549 (18)C11B—H11D0.9800
Si2—Li12.815 (4)C11B—H11E0.9800
Si3—O71.597 (2)C11B—H11F0.9800
Si3—O81.6086 (17)C11C—H11G0.9800
Si3—O91.6551 (18)C11C—H11H0.9800
Si3—Li12.804 (4)C11C—H11I0.9800
Si4—O101.602 (2)C12—C12B1.501 (6)
Si4—O121.607 (2)C12—C12A1.521 (5)
Si4—O111.616 (2)C12—C12C1.524 (6)
Si5—O141.605 (2)C12A—H12A0.9800
Si5—O151.613 (3)C12A—H12B0.9800
Si5—O131.614 (2)C12A—H12C0.9800
Si6—O181.600 (2)C12C—H12D0.9800
Si6—O171.612 (2)C12C—H12E0.9800
Si6—O161.656 (2)C12C—H12F0.9800
Si6—Li22.804 (4)C12B—H12G0.9800
Si7—O191.602 (2)C12B—H12H0.9800
Si7—O201.612 (2)C12B—H12I0.9800
Si7—O211.618 (3)C13—C13C1.499 (6)
Si8—O231.602 (2)C13—C13A1.509 (6)
Si8—O241.605 (2)C13—C13B1.530 (5)
Si8—O221.6550 (19)C13C—H13A0.9800
Si8—Li22.801 (4)C13C—H13B0.9800
O1—C11.455 (4)C13C—H13C0.9800
O2—C21.415 (4)C13B—H13D0.9800
O4—C41.453 (3)C13B—H13E0.9800
O5—C51.414 (4)C13B—H13F0.9800
O6—C61.457 (4)C13A—H13G0.9800
O6—Li11.929 (5)C13A—H13H0.9800
O7—C71.462 (4)C13A—H13I0.9800
O8—C81.440 (3)C14—C14A1.508 (6)
O9—C91.469 (3)C14—C14B1.524 (6)
O9—Li11.930 (5)C14—C14C1.536 (6)
O10—C101.431 (4)C14C—H14A0.9800
O11—C111.442 (3)C14C—H14B0.9800
O12—C121.451 (3)C14C—H14C0.9800
O13—C131.457 (4)C14B—H14D0.9800
O14—C141.439 (4)C14B—H14E0.9800
O15—C151.446 (5)C14B—H14F0.9800
O16—C161.477 (3)C14A—H14G0.9800
O16—Li21.943 (4)C14A—H14H0.9800
O17—C171.447 (4)C14A—H14I0.9800
O18—C181.445 (4)C15—C15B1.485 (7)
O19—C191.449 (4)C15—C15C1.521 (6)
O20—C201.461 (6)C15—C15A1.529 (6)
O21—C211.432 (4)C15C—H15A0.9800
O22—C221.474 (3)C15C—H15B0.9800
O22—Li21.924 (5)C15C—H15C0.9800
O23—C231.446 (4)C15B—H15D0.9800
O24—C241.455 (4)C15B—H15E0.9800
O3—C31.437 (3)C15B—H15F0.9800
C1—C1C1.505 (5)C15A—H15G0.9800
C1—C1B1.510 (5)C15A—H15H0.9800
C1—C1A1.515 (5)C15A—H15I0.9800
C1C—H1C10.9800C16—C16B1.498 (5)
C1C—H1C20.9800C16—C16C1.506 (5)
C1C—H1C30.9800C16—C16A1.518 (4)
C1B—H1B10.9800C16C—H16A0.9800
C1B—H1B20.9800C16C—H16B0.9800
C1B—H1B30.9800C16C—H16C0.9800
C1A—H1A10.9800C16B—H16D0.9800
C1A—H1A20.9800C16B—H16E0.9800
C1A—H1A30.9800C16B—H16F0.9800
C2—C2C1.458 (5)C16A—H16G0.9800
C2—C2A1.499 (7)C16A—H16H0.9800
C2—C2B1.573 (6)C16A—H16I0.9800
C2C—H2C10.9800C17—C17B1.502 (5)
C2C—H2C20.9800C17—C17A1.526 (4)
C2C—H2C30.9800C17—C17C1.538 (4)
C2B—H2B10.9800C17C—H17A0.9800
C2B—H2B20.9800C17C—H17B0.9800
C2B—H2B30.9800C17C—H17C0.9800
C2A—H2A10.9800C17B—H17D0.9800
C2A—H2A20.9800C17B—H17E0.9800
C2A—H2A30.9800C17B—H17F0.9800
C3—C3B1.507 (6)C17A—H17G0.9800
C3—C3A1.518 (6)C17A—H17H0.9800
C3—C3C1.529 (5)C17A—H17I0.9800
C3C—H3C10.9800C18—C18C1.496 (6)
C3C—H3C20.9800C18—C18B1.529 (7)
C3C—H3C30.9800C18—C18A1.536 (5)
C3B—H3B10.9800C18C—H18A0.9800
C3B—H3B20.9800C18C—H18B0.9800
C3B—H3B30.9800C18C—H18C0.9800
C3A—H3A10.9800C18B—H18D0.9800
C3A—H3A20.9800C18B—H18E0.9800
C3A—H3A30.9800C18B—H18F0.9800
C4—C4B1.508 (5)C18A—H18G0.9800
C4—C4A1.515 (5)C18A—H18H0.9800
C4—C4C1.521 (4)C18A—H18I0.9800
C4C—H4C10.9800C19—C19A1.502 (6)
C4C—H4C20.9800C19—C19C1.505 (6)
C4C—H4C30.9800C19—C19B1.525 (5)
C4B—H4B10.9800C19C—H19A0.9800
C4B—H4B20.9800C19C—H19B0.9800
C4B—H4B30.9800C19C—H19C0.9800
C4A—H4A10.9800C19B—H19D0.9800
C4A—H4A20.9800C19B—H19E0.9800
C4A—H4A30.9800C19B—H19F0.9800
C5—C5F1.369 (10)C19A—H19G0.9800
C5—C5A1.399 (7)C19A—H19H0.9800
C5—C5B1.556 (7)C19A—H19I0.9800
C5—C5C1.562 (7)C20—C20A1.503 (7)
C5—C5E1.613 (11)C20—C20B1.521 (7)
C5—C5D1.689 (14)C20—C20C1.542 (7)
C5A—H5A10.9800C20C—H20A0.9800
C5A—H5A20.9800C20C—H20B0.9800
C5A—H5A30.9800C20C—H20C0.9800
C5B—H5B10.9800C20B—H20D0.9800
C5B—H5B20.9800C20B—H20E0.9800
C5B—H5B30.9800C20B—H20F0.9800
C5C—H5C10.9800C20A—H20G0.9800
C5C—H5C20.9800C20A—H20H0.9800
C5C—H5C30.9800C20A—H20I0.9800
C5D—H5D10.9800C21—C21D1.42 (2)
C5D—H5D20.9800C21—C21C1.484 (8)
C5D—H5D30.9800C21—C21E1.49 (2)
C5E—H5E10.9800C21—C21A1.495 (11)
C5E—H5E20.9800C21—C21B1.591 (8)
C5E—H5E30.9800C21—C21F1.65 (3)
C5F—H5F10.9800C21A—H21A0.9800
C5F—H5F20.9800C21A—H21B0.9800
C5F—H5F30.9800C21A—H21C0.9800
C6—C6B1.468 (6)C21B—H21D0.9800
C6—C6C1.505 (5)C21B—H21E0.9800
C6—C6A1.572 (6)C21B—H21F0.9800
C6C—H6C10.9800C21C—H21G0.9800
C6C—H6C20.9800C21C—H21H0.9800
C6C—H6C30.9800C21C—H21I0.9800
C6B—H6B10.9800C21D—H21J0.9800
C6B—H6B20.9800C21D—H21K0.9800
C6B—H6B30.9800C21D—H21L0.9800
C6A—H6A10.9800C21E—H21M0.9800
C6A—H6A20.9800C21E—H21N0.9800
C6A—H6A30.9800C21E—H21O0.9800
C7—C7B1.507 (6)C21F—H21P0.9800
C7—C7A1.507 (5)C21F—H21Q0.9800
C7—C7C1.535 (5)C21F—H21R0.9800
C7C—H7C10.9800C22—C22A1.509 (5)
C7C—H7C20.9800C22—C22B1.515 (4)
C7C—H7C30.9800C22—C22C1.527 (5)
C7B—H7B10.9800C22C—H22A0.9800
C7B—H7B20.9800C22C—H22B0.9800
C7B—H7B30.9800C22C—H22C0.9800
C7A—H7A10.9800C22B—H22D0.9800
C7A—H7A20.9800C22B—H22E0.9800
C7A—H7A30.9800C22B—H22F0.9800
C8—C8A1.513 (5)C22A—H22G0.9800
C8—C8C1.516 (5)C22A—H22H0.9800
C8—C8B1.516 (5)C22A—H22I0.9800
C8C—H8C10.9800C23—C23A1.505 (5)
C8C—H8C20.9800C23—C23C1.522 (6)
C8C—H8C30.9800C23—C23B1.523 (5)
C8B—H8B10.9800C23C—H23A0.9800
C8B—H8B20.9800C23C—H23B0.9800
C8B—H8B30.9800C23C—H23C0.9800
C8A—H8A10.9800C23B—H23D0.9800
C8A—H8A20.9800C23B—H23E0.9800
C8A—H8A30.9800C23B—H23F0.9800
C9—C9A1.505 (5)C23A—H23G0.9800
C9—C9C1.508 (4)C23A—H23H0.9800
C9—C9B1.524 (5)C23A—H23I0.9800
C9C—H9C10.9800C24—C24B1.500 (5)
C9C—H9C20.9800C24—C24A1.504 (6)
C9C—H9C30.9800C24—C24C1.525 (6)
C9B—H9B10.9800C24C—H24A0.9800
C9B—H9B20.9800C24C—H24B0.9800
C9B—H9B30.9800C24C—H24C0.9800
C9A—H9A10.9800C24B—H24D0.9800
C9A—H9A20.9800C24B—H24E0.9800
C9A—H9A30.9800C24B—H24F0.9800
C10—C10E1.42 (3)C24A—H24G0.9800
C10—C10C1.430 (12)C24A—H24H0.9800
C10—C10D1.513 (15)C24A—H24I0.9800
S4—Ga1—S1120.54 (3)H9A2—C9A—H9A3109.5
S4—Ga1—S3105.01 (3)C10E—C10—O10105.4 (11)
S1—Ga1—S3108.93 (3)C10C—C10—O10105.1 (6)
S4—Ga1—S2109.18 (3)C10E—C10—C10D118.8 (17)
S1—Ga1—S2105.29 (3)O10—C10—C10D116.7 (6)
S3—Ga1—S2107.31 (3)C10C—C10—C10B116.6 (10)
S4—Ga1—Li1121.12 (10)O10—C10—C10B105.8 (7)
S1—Ga1—Li1118.33 (10)C10C—C10—C10A116.4 (8)
S3—Ga1—Li153.27 (8)O10—C10—C10A108.0 (5)
S2—Ga1—Li154.06 (8)C10B—C10—C10A104.3 (8)
S5—Ga2—S7118.98 (4)C10E—C10—C10F104.6 (18)
S5—Ga2—S8108.67 (3)O10—C10—C10F110.0 (10)
S7—Ga2—S8107.22 (4)C10D—C10—C10F100.5 (16)
S5—Ga2—S6107.74 (3)C10—C10A—H10A109.5
S7—Ga2—S6107.32 (3)C10—C10A—H10B109.5
S8—Ga2—S6106.23 (3)C10—C10A—H10C109.5
S5—Ga2—Li2123.03 (8)C10—C10B—H10D109.5
S7—Ga2—Li2117.98 (9)C10—C10B—H10E109.5
S8—Ga2—Li253.17 (9)C10—C10B—H10F109.5
S6—Ga2—Li253.09 (9)C10—C10C—H10G109.5
Si1—S1—Ga1107.57 (4)C10—C10C—H10H109.5
Si2—S2—Ga1111.60 (3)C10—C10C—H10I109.5
Si2—S2—Li174.06 (11)C10—C10D—H10J109.5
Ga1—S2—Li177.64 (10)C10—C10D—H10K109.5
Si3—S3—Ga1113.36 (4)H10J—C10D—H10K109.5
Si3—S3—Li174.38 (11)C10—C10D—H10L109.5
Ga1—S3—Li178.30 (10)H10J—C10D—H10L109.5
Si4—S4—Ga1107.45 (4)H10K—C10D—H10L109.5
Si5—S5—Ga2107.76 (4)C10—C10E—H10M109.5
Si6—S6—Ga2114.55 (4)C10—C10E—H10N109.5
Si6—S6—Li273.93 (10)H10M—C10E—H10N109.5
Ga2—S6—Li279.33 (10)C10—C10E—H10O109.5
Si7—S7—Ga2107.17 (4)H10M—C10E—H10O109.5
Si8—S8—Ga2113.01 (4)H10N—C10E—H10O109.5
Si8—S8—Li273.81 (10)C10—C10F—H10P109.5
Ga2—S8—Li279.42 (10)C10—C10F—H10Q109.5
O3—Si1—O1115.45 (13)H10P—C10F—H10Q109.5
O3—Si1—O2103.97 (14)C10—C10F—H10R109.5
O1—Si1—O2105.75 (14)H10P—C10F—H10R109.5
O3—Si1—S1109.70 (9)H10Q—C10F—H10R109.5
O1—Si1—S1110.01 (9)O11—C11—C11A107.7 (3)
O2—Si1—S1111.80 (9)O11—C11—C11C110.9 (3)
O4—Si2—O5106.78 (10)C11A—C11—C11C110.9 (3)
O4—Si2—O6106.99 (10)O11—C11—C11B105.3 (3)
O5—Si2—O6111.14 (10)C11A—C11—C11B112.1 (4)
O4—Si2—S2119.14 (8)C11C—C11—C11B109.8 (4)
O5—Si2—S2110.89 (9)C11—C11A—H11A109.5
O6—Si2—S2101.74 (8)C11—C11A—H11B109.5
O7—Si3—O8106.65 (10)H11A—C11A—H11B109.5
O7—Si3—O9106.18 (10)C11—C11A—H11C109.5
O8—Si3—O9112.21 (10)H11A—C11A—H11C109.5
O7—Si3—S3119.97 (8)H11B—C11A—H11C109.5
O8—Si3—S3110.49 (8)C11—C11B—H11D109.5
O9—Si3—S3101.27 (7)C11—C11B—H11E109.5
O10—Si4—O12106.00 (11)H11D—C11B—H11E109.5
O10—Si4—O11106.57 (12)C11—C11B—H11F109.5
O12—Si4—O11113.52 (11)H11D—C11B—H11F109.5
O10—Si4—S4114.31 (9)H11E—C11B—H11F109.5
O12—Si4—S4108.73 (8)C11—C11C—H11G109.5
O11—Si4—S4107.84 (8)C11—C11C—H11H109.5
O14—Si5—O15105.42 (13)H11G—C11C—H11H109.5
O14—Si5—O13113.86 (12)C11—C11C—H11I109.5
O15—Si5—O13107.03 (14)H11G—C11C—H11I109.5
O14—Si5—S5109.43 (10)H11H—C11C—H11I109.5
O15—Si5—S5113.02 (10)O12—C12—C12B104.2 (3)
O13—Si5—S5108.15 (10)O12—C12—C12A109.8 (3)
O18—Si6—O17107.28 (11)C12B—C12—C12A112.4 (4)
O18—Si6—O16105.46 (11)O12—C12—C12C109.1 (3)
O17—Si6—O16112.37 (10)C12B—C12—C12C110.7 (4)
O18—Si6—S6119.76 (8)C12A—C12—C12C110.4 (3)
O17—Si6—S6109.60 (8)C12—C12A—H12A109.5
O16—Si6—S6102.32 (7)C12—C12A—H12B109.5
O18—Si6—Li2121.71 (13)H12A—C12A—H12B109.5
O17—Si6—Li2128.48 (12)C12—C12A—H12C109.5
S6—Si6—Li259.89 (9)H12A—C12A—H12C109.5
O19—Si7—O20113.85 (13)H12B—C12A—H12C109.5
O19—Si7—O21106.24 (14)C12—C12C—H12D109.5
O20—Si7—O21105.00 (16)C12—C12C—H12E109.5
O19—Si7—S7109.19 (9)H12D—C12C—H12E109.5
O20—Si7—S7108.51 (12)C12—C12C—H12F109.5
O21—Si7—S7114.12 (10)H12D—C12C—H12F109.5
O23—Si8—O24107.12 (11)H12E—C12C—H12F109.5
O23—Si8—O22111.57 (10)C12—C12B—H12G109.5
O24—Si8—O22106.36 (10)C12—C12B—H12H109.5
O23—Si8—S8110.22 (8)H12G—C12B—H12H109.5
O24—Si8—S8119.43 (8)C12—C12B—H12I109.5
O22—Si8—S8102.01 (7)H12G—C12B—H12I109.5
S8—Si8—Li260.01 (9)H12H—C12B—H12I109.5
C1—O1—Si1133.8 (2)O13—C13—C13C106.1 (3)
C2—O2—Si1134.0 (2)O13—C13—C13A110.7 (3)
C4—O4—Si2133.97 (19)C13C—C13—C13A113.7 (5)
C5—O5—Si2141.8 (2)O13—C13—C13B104.0 (4)
C6—O6—Si2129.62 (19)C13C—C13—C13B111.0 (3)
C6—O6—Li1125.0 (2)C13A—C13—C13B110.9 (4)
Si2—O6—Li1103.28 (16)C13—C13C—H13A109.5
C7—O7—Si3132.5 (2)C13—C13C—H13B109.5
C8—O8—Si3140.6 (2)H13A—C13C—H13B109.5
C9—O9—Si3129.90 (18)C13—C13C—H13C109.5
C9—O9—Li1126.2 (2)H13A—C13C—H13C109.5
Si3—O9—Li1102.68 (15)H13B—C13C—H13C109.5
C10—O10—Si4136.4 (2)C13—C13B—H13D109.5
C11—O11—Si4134.62 (19)C13—C13B—H13E109.5
C12—O12—Si4131.4 (2)H13D—C13B—H13E109.5
C13—O13—Si5134.3 (2)C13—C13B—H13F109.5
C14—O14—Si5132.1 (3)H13D—C13B—H13F109.5
C15—O15—Si5135.1 (3)H13E—C13B—H13F109.5
C16—O16—Si6128.73 (17)C13—C13A—H13G109.5
C16—O16—Li2127.1 (2)C13—C13A—H13H109.5
Si6—O16—Li2102.07 (15)H13G—C13A—H13H109.5
C17—O17—Si6137.23 (18)C13—C13A—H13I109.5
C18—O18—Si6135.5 (3)H13G—C13A—H13I109.5
C19—O19—Si7132.1 (2)H13H—C13A—H13I109.5
C20—O20—Si7133.2 (3)O14—C14—C14A110.8 (3)
C21—O21—Si7135.1 (3)O14—C14—C14B104.7 (4)
C22—O22—Si8129.59 (17)C14A—C14—C14B111.3 (4)
C22—O22—Li2125.6 (2)O14—C14—C14C108.2 (3)
Si8—O22—Li2102.73 (15)C14A—C14—C14C111.3 (4)
C23—O23—Si8137.6 (2)C14B—C14—C14C110.3 (4)
C24—O24—Si8133.9 (2)C14—C14C—H14A109.5
C3—O3—Si1134.2 (2)C14—C14C—H14B109.5
O22—Li2—O16146.9 (2)H14A—C14C—H14B109.5
O22—Li2—S6118.7 (2)C14—C14C—H14C109.5
O16—Li2—S681.30 (16)H14A—C14C—H14C109.5
O22—Li2—S881.32 (16)H14B—C14C—H14C109.5
O16—Li2—S8125.5 (2)C14—C14B—H14D109.5
S6—Li2—S894.95 (14)C14—C14B—H14E109.5
O22—Li2—Si835.20 (9)H14D—C14B—H14E109.5
O16—Li2—Si8163.3 (2)C14—C14B—H14F109.5
S6—Li2—Si8112.07 (15)H14D—C14B—H14F109.5
S8—Li2—Si846.18 (8)H14E—C14B—H14F109.5
O22—Li2—Si6155.4 (2)C14—C14A—H14G109.5
O16—Li2—Si635.28 (9)C14—C14A—H14H109.5
S6—Li2—Si646.18 (8)H14G—C14A—H14H109.5
S8—Li2—Si6115.79 (15)C14—C14A—H14I109.5
Si8—Li2—Si6155.30 (17)H14G—C14A—H14I109.5
O22—Li2—Ga2105.31 (17)H14H—C14A—H14I109.5
O16—Li2—Ga2107.41 (17)O15—C15—C15B113.3 (3)
S6—Li2—Ga247.58 (7)O15—C15—C15C103.4 (3)
S8—Li2—Ga247.40 (7)C15B—C15—C15C114.1 (5)
Si8—Li2—Ga277.30 (11)O15—C15—C15A105.9 (4)
Si6—Li2—Ga278.24 (11)C15B—C15—C15A110.8 (4)
O6—Li1—O9150.0 (2)C15C—C15—C15A108.8 (4)
O6—Li1—S3119.2 (2)C15—C15C—H15A109.5
O9—Li1—S381.47 (15)C15—C15C—H15B109.5
O6—Li1—S280.91 (15)H15A—C15C—H15B109.5
O9—Li1—S2120.4 (2)C15—C15C—H15C109.5
S3—Li1—S296.71 (14)H15A—C15C—H15C109.5
O6—Li1—Si3158.3 (2)H15B—C15C—H15C109.5
O9—Li1—Si335.16 (9)C15—C15B—H15D109.5
S3—Li1—Si346.40 (7)C15—C15B—H15E109.5
S2—Li1—Si3114.02 (16)H15D—C15B—H15E109.5
O6—Li1—Si234.90 (9)C15—C15B—H15F109.5
O9—Li1—Si2157.5 (2)H15D—C15B—H15F109.5
S3—Li1—Si2115.05 (16)H15E—C15B—H15F109.5
S2—Li1—Si246.01 (8)C15—C15A—H15G109.5
Si3—Li1—Si2155.92 (17)C15—C15A—H15H109.5
O6—Li1—Ga1103.28 (18)H15G—C15A—H15H109.5
O9—Li1—Ga1106.68 (18)C15—C15A—H15I109.5
S3—Li1—Ga148.43 (7)H15G—C15A—H15I109.5
S2—Li1—Ga148.30 (8)H15H—C15A—H15I109.5
Si3—Li1—Ga178.55 (10)O16—C16—C16B108.5 (2)
Si2—Li1—Ga177.42 (11)O16—C16—C16C105.9 (2)
O1—C1—C1C110.6 (3)C16B—C16—C16C110.9 (3)
O1—C1—C1B105.6 (3)O16—C16—C16A109.8 (2)
C1C—C1—C1B111.4 (3)C16B—C16—C16A111.4 (3)
O1—C1—C1A103.6 (3)C16C—C16—C16A110.2 (3)
C1C—C1—C1A113.3 (3)C16—C16C—H16A109.5
C1B—C1—C1A111.9 (3)C16—C16C—H16B109.5
C1—C1C—H1C1109.5H16A—C16C—H16B109.5
C1—C1C—H1C2109.5C16—C16C—H16C109.5
H1C1—C1C—H1C2109.5H16A—C16C—H16C109.5
C1—C1C—H1C3109.5H16B—C16C—H16C109.5
H1C1—C1C—H1C3109.5C16—C16B—H16D109.5
H1C2—C1C—H1C3109.5C16—C16B—H16E109.5
C1—C1B—H1B1109.5H16D—C16B—H16E109.5
C1—C1B—H1B2109.5C16—C16B—H16F109.5
H1B1—C1B—H1B2109.5H16D—C16B—H16F109.5
C1—C1B—H1B3109.5H16E—C16B—H16F109.5
H1B1—C1B—H1B3109.5C16—C16A—H16G109.5
H1B2—C1B—H1B3109.5C16—C16A—H16H109.5
C1—C1A—H1A1109.5H16G—C16A—H16H109.5
C1—C1A—H1A2109.5C16—C16A—H16I109.5
H1A1—C1A—H1A2109.5H16G—C16A—H16I109.5
C1—C1A—H1A3109.5H16H—C16A—H16I109.5
H1A1—C1A—H1A3109.5O17—C17—C17B110.1 (3)
H1A2—C1A—H1A3109.5O17—C17—C17A108.4 (3)
O2—C2—C2C115.4 (3)C17B—C17—C17A112.2 (3)
O2—C2—C2A104.7 (4)O17—C17—C17C104.5 (3)
C2C—C2—C2A116.1 (4)C17B—C17—C17C111.5 (3)
O2—C2—C2B107.0 (4)C17A—C17—C17C109.8 (3)
C2C—C2—C2B108.0 (4)C17—C17C—H17A109.5
C2A—C2—C2B104.7 (4)C17—C17C—H17B109.5
C2—C2C—H2C1109.5H17A—C17C—H17B109.5
C2—C2C—H2C2109.5C17—C17C—H17C109.5
H2C1—C2C—H2C2109.5H17A—C17C—H17C109.5
C2—C2C—H2C3109.5H17B—C17C—H17C109.5
H2C1—C2C—H2C3109.5C17—C17B—H17D109.5
H2C2—C2C—H2C3109.5C17—C17B—H17E109.5
C2—C2B—H2B1109.5H17D—C17B—H17E109.5
C2—C2B—H2B2109.5C17—C17B—H17F109.5
H2B1—C2B—H2B2109.5H17D—C17B—H17F109.5
C2—C2B—H2B3109.5H17E—C17B—H17F109.5
H2B1—C2B—H2B3109.5C17—C17A—H17G109.5
H2B2—C2B—H2B3109.5C17—C17A—H17H109.5
C2—C2A—H2A1109.5H17G—C17A—H17H109.5
C2—C2A—H2A2109.5C17—C17A—H17I109.5
H2A1—C2A—H2A2109.5H17G—C17A—H17I109.5
C2—C2A—H2A3109.5H17H—C17A—H17I109.5
H2A1—C2A—H2A3109.5O18—C18—C18C109.6 (3)
H2A2—C2A—H2A3109.5O18—C18—C18B104.1 (3)
O3—C3—C3B107.8 (3)C18C—C18—C18B111.9 (4)
O3—C3—C3A104.2 (3)O18—C18—C18A108.4 (3)
C3B—C3—C3A113.1 (4)C18C—C18—C18A111.0 (4)
O3—C3—C3C110.5 (3)C18B—C18—C18A111.6 (4)
C3B—C3—C3C110.7 (4)C18—C18C—H18A109.5
C3A—C3—C3C110.4 (3)C18—C18C—H18B109.5
C3—C3C—H3C1109.5H18A—C18C—H18B109.5
C3—C3C—H3C2109.5C18—C18C—H18C109.5
H3C1—C3C—H3C2109.5H18A—C18C—H18C109.5
C3—C3C—H3C3109.5H18B—C18C—H18C109.5
H3C1—C3C—H3C3109.5C18—C18B—H18D109.5
H3C2—C3C—H3C3109.5C18—C18B—H18E109.5
C3—C3B—H3B1109.5H18D—C18B—H18E109.5
C3—C3B—H3B2109.5C18—C18B—H18F109.5
H3B1—C3B—H3B2109.5H18D—C18B—H18F109.5
C3—C3B—H3B3109.5H18E—C18B—H18F109.5
H3B1—C3B—H3B3109.5C18—C18A—H18G109.5
H3B2—C3B—H3B3109.5C18—C18A—H18H109.5
C3—C3A—H3A1109.5H18G—C18A—H18H109.5
C3—C3A—H3A2109.5C18—C18A—H18I109.5
H3A1—C3A—H3A2109.5H18G—C18A—H18I109.5
C3—C3A—H3A3109.5H18H—C18A—H18I109.5
H3A1—C3A—H3A3109.5O19—C19—C19A104.7 (4)
H3A2—C3A—H3A3109.5O19—C19—C19C108.2 (3)
O4—C4—C4B109.3 (3)C19A—C19—C19C111.6 (4)
O4—C4—C4A105.5 (3)O19—C19—C19B110.2 (3)
C4B—C4—C4A110.3 (3)C19A—C19—C19B112.6 (4)
O4—C4—C4C108.8 (3)C19C—C19—C19B109.4 (4)
C4B—C4—C4C112.1 (3)C19—C19C—H19A109.5
C4A—C4—C4C110.6 (3)C19—C19C—H19B109.5
C4—C4C—H4C1109.5H19A—C19C—H19B109.5
C4—C4C—H4C2109.5C19—C19C—H19C109.5
H4C1—C4C—H4C2109.5H19A—C19C—H19C109.5
C4—C4C—H4C3109.5H19B—C19C—H19C109.5
H4C1—C4C—H4C3109.5C19—C19B—H19D109.5
H4C2—C4C—H4C3109.5C19—C19B—H19E109.5
C4—C4B—H4B1109.5H19D—C19B—H19E109.5
C4—C4B—H4B2109.5C19—C19B—H19F109.5
H4B1—C4B—H4B2109.5H19D—C19B—H19F109.5
C4—C4B—H4B3109.5H19E—C19B—H19F109.5
H4B1—C4B—H4B3109.5C19—C19A—H19G109.5
H4B2—C4B—H4B3109.5C19—C19A—H19H109.5
C4—C4A—H4A1109.5H19G—C19A—H19H109.5
C4—C4A—H4A2109.5C19—C19A—H19I109.5
H4A1—C4A—H4A2109.5H19G—C19A—H19I109.5
C4—C4A—H4A3109.5H19H—C19A—H19I109.5
H4A1—C4A—H4A3109.5O20—C20—C20A110.4 (4)
H4A2—C4A—H4A3109.5O20—C20—C20B107.9 (4)
C5F—C5—O5120.2 (6)C20A—C20—C20B111.7 (6)
C5A—C5—O5113.2 (4)O20—C20—C20C103.0 (5)
C5A—C5—C5B114.0 (5)C20A—C20—C20C112.5 (5)
O5—C5—C5B103.5 (3)C20B—C20—C20C111.0 (4)
C5A—C5—C5C112.8 (4)C20—C20C—H20A109.5
O5—C5—C5C104.4 (3)C20—C20C—H20B109.5
C5B—C5—C5C107.9 (4)H20A—C20C—H20B109.5
C5F—C5—C5E122.7 (8)C20—C20C—H20C109.5
O5—C5—C5E116.5 (5)H20A—C20C—H20C109.5
C5F—C5—C5D98.9 (9)H20B—C20C—H20C109.5
O5—C5—C5D98.0 (7)C20—C20B—H20D109.5
C5E—C5—C5D80.4 (9)C20—C20B—H20E109.5
C5—C5A—H5A1109.5H20D—C20B—H20E109.5
C5—C5A—H5A2109.5C20—C20B—H20F109.5
C5—C5A—H5A3109.5H20D—C20B—H20F109.5
C5—C5B—H5B1109.5H20E—C20B—H20F109.5
C5—C5B—H5B2109.5C20—C20A—H20G109.5
C5—C5B—H5B3109.5C20—C20A—H20H109.5
C5—C5C—H5C1109.5H20G—C20A—H20H109.5
C5—C5C—H5C2109.5C20—C20A—H20I109.5
C5—C5C—H5C3109.5H20G—C20A—H20I109.5
C5—C5D—H5D1109.5H20H—C20A—H20I109.5
C5—C5D—H5D2109.5C21D—C21—O2197.6 (10)
H5D1—C5D—H5D2109.5O21—C21—C21C108.6 (4)
C5—C5D—H5D3109.5C21D—C21—C21E130.5 (17)
H5D1—C5D—H5D3109.5O21—C21—C21E108.7 (6)
H5D2—C5D—H5D3109.5O21—C21—C21A110.2 (5)
C5—C5E—H5E1109.5C21C—C21—C21A112.8 (7)
C5—C5E—H5E2109.5C21E—C21—C21A139.8 (8)
H5E1—C5E—H5E2109.5O21—C21—C21B111.5 (4)
C5—C5E—H5E3109.5C21C—C21—C21B108.0 (6)
H5E1—C5E—H5E3109.5C21A—C21—C21B105.7 (6)
H5E2—C5E—H5E3109.5C21D—C21—C21F107.4 (15)
C5—C5F—H5F1109.5O21—C21—C21F100.3 (7)
C5—C5F—H5F2109.5C21E—C21—C21F108.2 (13)
H5F1—C5F—H5F2109.5C21—C21A—H21A109.5
C5—C5F—H5F3109.5C21—C21A—H21B109.5
H5F1—C5F—H5F3109.5C21—C21A—H21C109.5
H5F2—C5F—H5F3109.5C21—C21B—H21D109.5
O6—C6—C6B111.4 (3)C21—C21B—H21E109.5
O6—C6—C6C105.9 (3)C21—C21B—H21F109.5
C6B—C6—C6C115.6 (4)C21—C21C—H21G109.5
O6—C6—C6A104.9 (3)C21—C21C—H21H109.5
C6B—C6—C6A110.0 (5)C21—C21C—H21I109.5
C6C—C6—C6A108.4 (3)C21—C21D—H21J109.5
C6—C6C—H6C1109.5C21—C21D—H21K109.5
C6—C6C—H6C2109.5H21J—C21D—H21K109.5
H6C1—C6C—H6C2109.5C21—C21D—H21L109.5
C6—C6C—H6C3109.5H21J—C21D—H21L109.5
H6C1—C6C—H6C3109.5H21K—C21D—H21L109.5
H6C2—C6C—H6C3109.5C21—C21E—H21M109.5
C6—C6B—H6B1109.5C21—C21E—H21N109.5
C6—C6B—H6B2109.5H21M—C21E—H21N109.5
H6B1—C6B—H6B2109.5C21—C21E—H21O109.5
C6—C6B—H6B3109.5H21M—C21E—H21O109.5
H6B1—C6B—H6B3109.5H21N—C21E—H21O109.5
H6B2—C6B—H6B3109.5C21—C21F—H21P109.5
C6—C6A—H6A1109.5C21—C21F—H21Q109.5
C6—C6A—H6A2109.5H21P—C21F—H21Q109.5
H6A1—C6A—H6A2109.5C21—C21F—H21R109.5
C6—C6A—H6A3109.5H21P—C21F—H21R109.5
H6A1—C6A—H6A3109.5H21Q—C21F—H21R109.5
H6A2—C6A—H6A3109.5O22—C22—C22A110.2 (3)
O7—C7—C7B109.4 (3)O22—C22—C22B105.7 (2)
O7—C7—C7A105.0 (3)C22A—C22—C22B110.6 (3)
C7B—C7—C7A112.3 (4)O22—C22—C22C106.5 (2)
O7—C7—C7C108.4 (3)C22A—C22—C22C112.4 (3)
C7B—C7—C7C111.2 (3)C22B—C22—C22C111.1 (3)
C7A—C7—C7C110.3 (3)C22—C22C—H22A109.5
C7—C7C—H7C1109.5C22—C22C—H22B109.5
C7—C7C—H7C2109.5H22A—C22C—H22B109.5
H7C1—C7C—H7C2109.5C22—C22C—H22C109.5
C7—C7C—H7C3109.5H22A—C22C—H22C109.5
H7C1—C7C—H7C3109.5H22B—C22C—H22C109.5
H7C2—C7C—H7C3109.5C22—C22B—H22D109.5
C7—C7B—H7B1109.5C22—C22B—H22E109.5
C7—C7B—H7B2109.5H22D—C22B—H22E109.5
H7B1—C7B—H7B2109.5C22—C22B—H22F109.5
C7—C7B—H7B3109.5H22D—C22B—H22F109.5
H7B1—C7B—H7B3109.5H22E—C22B—H22F109.5
H7B2—C7B—H7B3109.5C22—C22A—H22G109.5
C7—C7A—H7A1109.5C22—C22A—H22H109.5
C7—C7A—H7A2109.5H22G—C22A—H22H109.5
H7A1—C7A—H7A2109.5C22—C22A—H22I109.5
C7—C7A—H7A3109.5H22G—C22A—H22I109.5
H7A1—C7A—H7A3109.5H22H—C22A—H22I109.5
H7A2—C7A—H7A3109.5O23—C23—C23A105.2 (3)
O8—C8—C8A108.1 (3)O23—C23—C23C109.9 (3)
O8—C8—C8C109.5 (2)C23A—C23—C23C111.5 (4)
C8A—C8—C8C111.8 (4)O23—C23—C23B107.8 (3)
O8—C8—C8B105.0 (3)C23A—C23—C23B111.2 (3)
C8A—C8—C8B110.9 (3)C23C—C23—C23B110.9 (4)
C8C—C8—C8B111.3 (3)C23—C23C—H23A109.5
C8—C8C—H8C1109.5C23—C23C—H23B109.5
C8—C8C—H8C2109.5H23A—C23C—H23B109.5
H8C1—C8C—H8C2109.5C23—C23C—H23C109.5
C8—C8C—H8C3109.5H23A—C23C—H23C109.5
H8C1—C8C—H8C3109.5H23B—C23C—H23C109.5
H8C2—C8C—H8C3109.5C23—C23B—H23D109.5
C8—C8B—H8B1109.5C23—C23B—H23E109.5
C8—C8B—H8B2109.5H23D—C23B—H23E109.5
H8B1—C8B—H8B2109.5C23—C23B—H23F109.5
C8—C8B—H8B3109.5H23D—C23B—H23F109.5
H8B1—C8B—H8B3109.5H23E—C23B—H23F109.5
H8B2—C8B—H8B3109.5C23—C23A—H23G109.5
C8—C8A—H8A1109.5C23—C23A—H23H109.5
C8—C8A—H8A2109.5H23G—C23A—H23H109.5
H8A1—C8A—H8A2109.5C23—C23A—H23I109.5
C8—C8A—H8A3109.5H23G—C23A—H23I109.5
H8A1—C8A—H8A3109.5H23H—C23A—H23I109.5
H8A2—C8A—H8A3109.5O24—C24—C24B108.7 (3)
O9—C9—C9A107.4 (2)O24—C24—C24A109.3 (3)
O9—C9—C9C110.5 (2)C24B—C24—C24A112.7 (4)
C9A—C9—C9C113.1 (4)O24—C24—C24C104.3 (3)
O9—C9—C9B104.5 (3)C24B—C24—C24C111.4 (4)
C9A—C9—C9B110.6 (3)C24A—C24—C24C110.1 (4)
C9C—C9—C9B110.3 (3)C24—C24C—H24A109.5
C9—C9C—H9C1109.5C24—C24C—H24B109.5
C9—C9C—H9C2109.5H24A—C24C—H24B109.5
H9C1—C9C—H9C2109.5C24—C24C—H24C109.5
C9—C9C—H9C3109.5H24A—C24C—H24C109.5
H9C1—C9C—H9C3109.5H24B—C24C—H24C109.5
H9C2—C9C—H9C3109.5C24—C24B—H24D109.5
C9—C9B—H9B1109.5C24—C24B—H24E109.5
C9—C9B—H9B2109.5H24D—C24B—H24E109.5
H9B1—C9B—H9B2109.5C24—C24B—H24F109.5
C9—C9B—H9B3109.5H24D—C24B—H24F109.5
H9B1—C9B—H9B3109.5H24E—C24B—H24F109.5
H9B2—C9B—H9B3109.5C24—C24A—H24G109.5
C9—C9A—H9A1109.5C24—C24A—H24H109.5
C9—C9A—H9A2109.5H24G—C24A—H24H109.5
H9A1—C9A—H9A2109.5C24—C24A—H24I109.5
C9—C9A—H9A3109.5H24G—C24A—H24I109.5
H9A1—C9A—H9A3109.5H24H—C24A—H24I109.5

Experimental details

Crystal data
Chemical formulaLi[Ga(C12H27O3SSi)4]
Mr1194.65
Crystal system, space groupMonoclinic, P21/n
Temperature (K)199
a, b, c (Å)25.071 (5), 23.872 (5), 26.189 (5)
β (°) 113.16 (3)
V3)14411 (6)
Z8
Radiation typeMo Kα
µ (mm1)0.61
Crystal size (mm)0.50 × 0.20 × 0.10
Data collection
DiffractometerStoe IPDS
diffractometer
Absorption correctionNumerical
(IPDS; Stoe & Cie, 1997)
Tmin, Tmax0.750, 0.942
No. of measured, independent and
observed [I > 2σ(I)] reflections
65926, 27232, 18748
Rint0.036
(sin θ/λ)max1)0.616
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.043, 0.111, 0.91
No. of reflections27232
No. of parameters1391
No. of restraints9
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)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.

Selected geometric parameters (Å, º) top
Ga1—S42.2234 (11)S2—Si22.1065 (12)
Ga1—S12.2261 (9)S2—Li12.534 (4)
Ga1—S32.3353 (8)S3—Si32.1086 (11)
Ga1—S22.3363 (7)S3—Li12.502 (4)
Ga2—S52.2280 (9)S4—Si42.1049 (10)
Ga2—S72.2285 (9)O6—Li11.929 (5)
Ga2—S82.3231 (10)O9—Li11.930 (5)
Ga2—S62.3302 (8)O16—Li21.943 (4)
S1—Si12.0994 (10)O22—Li21.924 (5)
S4—Ga1—S1120.54 (3)Si3—S3—Ga1113.36 (4)
S4—Ga1—S3105.01 (3)Si4—S4—Ga1107.45 (4)
S4—Ga1—S2109.18 (3)O22—Li2—O16146.9 (2)
Si1—S1—Ga1107.57 (4)O6—Li1—O9150.0 (2)
Si2—S2—Ga1111.60 (3)
 

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