Triaqua­bis(tri-tert-butoxy­silanethiol­ato)barium

The reaction of metallic barium with tri-tert-butoxy­silanethiol in the presence of traces of water gives the title compound, [Ba(C₁₂H₂₇O₃SSi)₂(H₂O)₃]. The Ba atom is coordinated by two O,S-chelating silanethiol­ate ligands and three water O atoms, forming an inter­molecular net of hydrogen bonds of the O—H...O and O—H...S types.

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean [sigma](C-C) = 0.013 Å
• R factor = 0.068
• wR factor = 0.174
• Data-to-parameter ratio = 19.5

checkCIF/PLATON results

No syntax errors found



Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      4.348
            Test value =      4.200
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.83
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       4.35 e/A   
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.53 Ratio
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         13

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: CrysAlis CCD (Oxford Diffraction, 2005); cell refinement: CrysAlis RED (Oxford Diffraction, 2005); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Triaquabis(tri-tert-butoxysilanethiolato)barium

Crystal data

[Ba(C12H27O3SSi)2(H2O)2]	Z = 2
Mr = 750.36	F(000) = 784
Triclinic, P1	Dx = 1.315 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 10.657 (2) Å	Cell parameters from 2130 reflections
b = 14.412 (3) Å	θ = 2–30°
c = 14.699 (3) Å	µ = 1.26 mm^−1
α = 62.88 (3)°	T = 100 K
β = 88.32 (3)°	Needle, colourless
γ = 72.02 (3)°	0.35 × 0.08 × 0.08 mm
V = 1894.6 (10) Å^3

Data collection

Kuma KM-4-CCD diffractometer	6598 reflections with I > 2σ(I)
0.75° ω scans	Rint = 0.055
Absorption correction: numerical [SCALE3 in CrysAlisRED (Oxford Diffraction, 2005), based on algorithms by Clark & Reid (1998)]	θmax = 26°, θmin = 2.8°
Tmin = 0.770, Tmax = 0.928	h = −13→13
13908 measured reflections	k = −17→12
7415 independent reflections	l = −18→17

Refinement

Refinement on F^2	6 restraints
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F^2 > 2σ(F^2)] = 0.068	w = 1/[σ^2(Fo^2) + (0.0623P)^2 + 24.8951P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.174	(Δ/σ)max = 0.001
S = 1.11	Δρmax = 4.35 e Å^−3
7415 reflections	Δρmin = −1.14 e Å^−3
380 parameters

Special details

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

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

	x	y	z	Uiso*/Ueq
Ba1	0.24000 (4)	0.51271 (3)	0.08873 (3)	0.01222 (14)
S1	0.47139 (17)	0.61546 (14)	0.03647 (13)	0.0150 (3)
Si1	0.39404 (18)	0.69598 (15)	0.12171 (14)	0.0122 (4)
S2	0.02471 (16)	0.41090 (14)	0.22039 (13)	0.0147 (3)
Si2	0.18487 (18)	0.27103 (15)	0.30664 (14)	0.0118 (4)
O1	0.2566 (5)	0.6630 (4)	0.1579 (4)	0.0154 (10)
O2	0.3588 (5)	0.8306 (4)	0.0604 (4)	0.0148 (10)
O3	0.4821 (5)	0.6536 (4)	0.2311 (4)	0.0168 (10)
O4	0.3156 (5)	0.3147 (4)	0.2895 (4)	0.0133 (9)
O5	0.1763 (5)	0.1994 (4)	0.4293 (4)	0.0162 (10)
O6	0.2247 (5)	0.1810 (4)	0.2608 (4)	0.0149 (10)
O7	0.2778 (5)	0.3244 (4)	0.0650 (4)	0.0170 (10)
O8	−0.0007 (5)	0.6397 (4)	−0.0246 (4)	0.0203 (11)
O9	0.2444 (5)	0.5798 (5)	−0.1171 (4)	0.0213 (11)
C10	0.1742 (7)	0.6830 (6)	0.2333 (5)	0.0153 (14)
C11	0.0361 (7)	0.6887 (6)	0.2029 (6)	0.0209 (15)
H11A	0.0033	0.7473	0.1319	0.025*
H11B	−0.0242	0.7049	0.2493	0.025*
H11C	0.0399	0.6177	0.2079	0.025*
C12	0.2331 (9)	0.5856 (7)	0.3398 (6)	0.0273 (17)
H12A	0.2399	0.5166	0.339	0.033*
H12B	0.1754	0.5939	0.3907	0.033*
H12C	0.3218	0.5836	0.3583	0.033*
C13	0.1668 (7)	0.7919 (6)	0.2298 (6)	0.0179 (14)
H13A	0.2565	0.7896	0.2466	0.021*
H13B	0.1104	0.8034	0.2802	0.021*
H13C	0.1289	0.8528	0.1606	0.021*
C20	0.3002 (7)	0.9135 (6)	−0.0438 (5)	0.0171 (14)
C21	0.1859 (9)	0.8890 (7)	−0.0800 (7)	0.0312 (19)
H21A	0.2208	0.818	−0.0807	0.037*
H21B	0.1456	0.9477	−0.1497	0.037*
H21C	0.1186	0.8858	−0.0328	0.037*
C22	0.4076 (9)	0.9162 (7)	−0.1150 (6)	0.0277 (18)
H22A	0.4812	0.9293	−0.0897	0.033*
H22B	0.37	0.9757	−0.1848	0.033*
H22C	0.4406	0.8453	−0.116	0.033*
C23	0.2472 (9)	1.0232 (6)	−0.0406 (7)	0.0301 (19)
H23A	0.1764	1.021	0.0036	0.036*
H23B	0.2116	1.0836	−0.1105	0.036*
H23C	0.3197	1.0354	−0.0129	0.036*
C30	0.5995 (8)	0.6720 (6)	0.2551 (6)	0.0213 (16)
C31	0.6735 (10)	0.5697 (8)	0.3543 (7)	0.040 (2)
H31A	0.6159	0.5601	0.4089	0.048*
H31B	0.754	0.5784	0.3749	0.048*
H31C	0.6982	0.5046	0.3432	0.048*
C32	0.6864 (8)	0.6910 (7)	0.1678 (7)	0.0258 (17)
H32A	0.7209	0.6236	0.1607	0.031*
H32B	0.7609	0.7098	0.1838	0.031*
H32C	0.633	0.7518	0.1031	0.031*
C33	0.5529 (9)	0.7759 (8)	0.2706 (7)	0.0317 (19)
H33A	0.5008	0.8396	0.2069	0.038*
H33B	0.6307	0.7901	0.2882	0.038*
H33C	0.4976	0.7639	0.3267	0.038*
C40	0.4529 (7)	0.2582 (6)	0.3403 (6)	0.0173 (14)
C41	0.5377 (8)	0.3180 (8)	0.2684 (7)	0.0315 (19)
H41A	0.5332	0.3125	0.2046	0.038*
H41B	0.6301	0.2844	0.3015	0.038*
H41C	0.5048	0.3959	0.2523	0.038*
C42	0.5003 (8)	0.1361 (6)	0.3649 (6)	0.0231 (16)
H42A	0.4452	0.0982	0.4126	0.028*
H42B	0.5934	0.101	0.3966	0.028*
H42C	0.4925	0.1313	0.301	0.028*
C43	0.4593 (8)	0.2652 (7)	0.4408 (6)	0.0234 (16)
H43A	0.4184	0.3422	0.4265	0.028*
H43B	0.5524	0.2379	0.4707	0.028*
H43C	0.4111	0.22	0.4894	0.028*
C50	0.0998 (8)	0.2247 (6)	0.5036 (5)	0.0184 (15)
C51	0.0993 (8)	0.3352 (7)	0.4928 (6)	0.0234 (16)
H51A	0.1911	0.3333	0.501	0.028*
H51B	0.052	0.3488	0.5461	0.028*
H51C	0.0545	0.3945	0.4245	0.028*
C52	0.1704 (8)	0.1297 (7)	0.6089 (6)	0.0265 (17)
H52A	0.1715	0.0596	0.6132	0.032*
H52B	0.1231	0.1406	0.6633	0.032*
H52C	0.262	0.1281	0.6176	0.032*
C53	−0.0420 (8)	0.2278 (7)	0.4851 (6)	0.0249 (17)
H53A	−0.0838	0.2877	0.4162	0.03*
H53B	−0.0934	0.2407	0.5371	0.03*
H53C	−0.0399	0.1572	0.4901	0.03*
C60	0.1772 (8)	0.0902 (6)	0.2775 (6)	0.0195 (15)
C61	0.2548 (9)	−0.0108 (6)	0.3771 (7)	0.0289 (18)
H61A	0.35	−0.0303	0.3707	0.035*
H61B	0.225	−0.073	0.3899	0.035*
H61C	0.2392	0.0062	0.4347	0.035*
C62	0.0282 (8)	0.1200 (7)	0.2835 (6)	0.0234 (16)
H62A	0.0086	0.1376	0.3405	0.028*
H62B	−0.0001	0.0573	0.2952	0.028*
H62C	−0.0198	0.1844	0.2186	0.028*
C63	0.2095 (9)	0.0682 (7)	0.1856 (7)	0.0290 (18)
H63A	0.1649	0.1354	0.1216	0.035*
H63B	0.1785	0.0084	0.1922	0.035*
H63C	0.306	0.0468	0.1842	0.035*
H7A	0.274 (11)	0.265 (7)	0.125 (6)	0.05*
H7B	0.352 (8)	0.332 (9)	0.034 (8)	0.05*
H8A	−0.010 (11)	0.636 (9)	−0.084 (6)	0.05*
H8B	−0.074 (8)	0.630 (9)	0.008 (8)	0.05*
H9A	0.324 (7)	0.541 (8)	−0.126 (9)	0.05*
H9B	0.187 (9)	0.585 (9)	−0.166 (7)	0.05*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ba1	0.0134 (2)	0.0110 (2)	0.0107 (2)	−0.00529 (15)	−0.00021 (14)	−0.00297 (15)
S1	0.0125 (8)	0.0176 (8)	0.0179 (8)	−0.0055 (6)	0.0039 (6)	−0.0106 (7)
Si1	0.0115 (9)	0.0118 (9)	0.0117 (9)	−0.0038 (7)	0.0010 (7)	−0.0041 (7)
S2	0.0114 (8)	0.0144 (8)	0.0158 (8)	−0.0035 (6)	−0.0003 (6)	−0.0054 (7)
Si2	0.0132 (9)	0.0128 (9)	0.0082 (8)	−0.0041 (7)	0.0015 (7)	−0.0040 (7)
O1	0.018 (2)	0.015 (2)	0.019 (3)	−0.007 (2)	0.007 (2)	−0.012 (2)
O2	0.020 (3)	0.011 (2)	0.012 (2)	−0.0042 (19)	−0.0011 (19)	−0.0047 (19)
O3	0.018 (3)	0.018 (2)	0.013 (2)	−0.008 (2)	−0.0017 (19)	−0.005 (2)
O4	0.012 (2)	0.016 (2)	0.010 (2)	−0.0045 (19)	0.0002 (18)	−0.0047 (19)
O5	0.018 (2)	0.019 (2)	0.010 (2)	−0.007 (2)	0.0055 (19)	−0.005 (2)
O6	0.016 (2)	0.014 (2)	0.017 (2)	−0.0071 (19)	0.0040 (19)	−0.008 (2)
O7	0.016 (2)	0.022 (3)	0.016 (3)	−0.009 (2)	0.010 (2)	−0.010 (2)
O8	0.016 (3)	0.025 (3)	0.017 (3)	−0.008 (2)	0.004 (2)	−0.007 (2)
O9	0.016 (3)	0.029 (3)	0.018 (3)	−0.003 (2)	0.001 (2)	−0.013 (2)
C10	0.022 (4)	0.013 (3)	0.015 (3)	−0.006 (3)	0.008 (3)	−0.009 (3)
C11	0.016 (4)	0.020 (4)	0.027 (4)	−0.004 (3)	0.009 (3)	−0.012 (3)
C12	0.032 (4)	0.022 (4)	0.021 (4)	−0.009 (3)	0.011 (3)	−0.005 (3)
C13	0.020 (4)	0.018 (3)	0.022 (4)	−0.007 (3)	0.008 (3)	−0.014 (3)
C20	0.021 (4)	0.011 (3)	0.012 (3)	−0.001 (3)	−0.001 (3)	−0.002 (3)
C21	0.028 (4)	0.025 (4)	0.032 (5)	−0.004 (3)	−0.009 (4)	−0.008 (4)
C22	0.031 (4)	0.021 (4)	0.019 (4)	−0.004 (3)	0.008 (3)	−0.004 (3)
C23	0.043 (5)	0.011 (4)	0.027 (4)	−0.004 (3)	0.003 (4)	−0.004 (3)
C30	0.022 (4)	0.023 (4)	0.017 (4)	−0.006 (3)	−0.008 (3)	−0.009 (3)
C31	0.040 (5)	0.034 (5)	0.029 (5)	−0.004 (4)	−0.020 (4)	−0.004 (4)
C32	0.018 (4)	0.032 (4)	0.036 (5)	−0.014 (3)	0.007 (3)	−0.020 (4)
C33	0.032 (5)	0.038 (5)	0.041 (5)	−0.015 (4)	0.002 (4)	−0.029 (4)
C40	0.013 (3)	0.014 (3)	0.023 (4)	−0.001 (3)	−0.005 (3)	−0.009 (3)
C41	0.018 (4)	0.037 (5)	0.028 (4)	−0.012 (4)	0.001 (3)	−0.005 (4)
C42	0.020 (4)	0.019 (4)	0.025 (4)	0.002 (3)	−0.005 (3)	−0.011 (3)
C43	0.016 (4)	0.025 (4)	0.028 (4)	−0.001 (3)	−0.006 (3)	−0.014 (3)
C50	0.028 (4)	0.019 (4)	0.011 (3)	−0.011 (3)	0.008 (3)	−0.007 (3)
C51	0.024 (4)	0.031 (4)	0.022 (4)	−0.011 (3)	0.008 (3)	−0.017 (3)
C52	0.028 (4)	0.035 (5)	0.016 (4)	−0.013 (4)	0.007 (3)	−0.012 (3)
C53	0.024 (4)	0.032 (4)	0.021 (4)	−0.014 (3)	0.012 (3)	−0.012 (3)
C60	0.027 (4)	0.012 (3)	0.019 (4)	−0.009 (3)	0.000 (3)	−0.005 (3)
C61	0.036 (5)	0.012 (4)	0.029 (4)	−0.011 (3)	−0.005 (4)	0.000 (3)
C62	0.026 (4)	0.028 (4)	0.022 (4)	−0.017 (3)	0.005 (3)	−0.011 (3)
C63	0.043 (5)	0.022 (4)	0.030 (5)	−0.015 (4)	0.010 (4)	−0.016 (4)

Geometric parameters (Å, º)

Ba1—O8	2.698 (5)	C23—H23A	0.98
Ba1—O9	2.729 (5)	C23—H23B	0.98
Ba1—O7	2.798 (5)	C23—H23C	0.98
Ba1—O1	2.831 (5)	C30—C31	1.521 (11)
Ba1—O4	2.923 (5)	C30—C32	1.532 (11)
Ba1—S1	3.1576 (19)	C30—C33	1.545 (11)
Ba1—S2	3.224 (2)	C31—H31A	0.98
Ba1—Si2	3.704 (2)	C31—H31B	0.98
Ba1—Si1	3.715 (2)	C31—H31C	0.98
Ba1—H7B	2.97 (11)	C32—H32A	0.98
S1—Si1	2.067 (3)	C32—H32B	0.98
Si1—O3	1.637 (5)	C32—H32C	0.98
Si1—O2	1.641 (5)	C33—H33A	0.98
Si1—O1	1.676 (5)	C33—H33B	0.98
S2—Si2	2.063 (3)	C33—H33C	0.98
Si2—O5	1.636 (5)	C40—C41	1.506 (11)
Si2—O6	1.661 (5)	C40—C43	1.530 (10)
Si2—O4	1.666 (5)	C40—C42	1.538 (10)
O1—C10	1.469 (8)	C41—H41A	0.98
O2—C20	1.445 (8)	C41—H41B	0.98
O3—C30	1.441 (9)	C41—H41C	0.98
O4—C40	1.462 (8)	C42—H42A	0.98
O5—C50	1.455 (8)	C42—H42B	0.98
O6—C60	1.462 (8)	C42—H42C	0.98
O7—H7A	0.92 (5)	C43—H43A	0.98
O7—H7B	0.92 (5)	C43—H43B	0.98
O8—H8A	0.91 (5)	C43—H43C	0.98
O8—H8B	0.92 (5)	C50—C53	1.526 (11)
O9—H9A	0.91 (5)	C50—C51	1.526 (10)
O9—H9B	0.91 (5)	C50—C52	1.529 (11)
C10—C11	1.517 (10)	C51—H51A	0.98
C10—C12	1.526 (10)	C51—H51B	0.98
C10—C13	1.526 (9)	C51—H51C	0.98
C11—H11A	0.98	C52—H52A	0.98
C11—H11B	0.98	C52—H52B	0.98
C11—H11C	0.98	C52—H52C	0.98
C12—H12A	0.98	C53—H53A	0.98
C12—H12B	0.98	C53—H53B	0.98
C12—H12C	0.98	C53—H53C	0.98
C13—H13A	0.98	C60—C62	1.522 (11)
C13—H13B	0.98	C60—C61	1.527 (10)
C13—H13C	0.98	C60—C63	1.529 (11)
C20—C22	1.525 (10)	C61—H61A	0.98
C20—C23	1.528 (10)	C61—H61B	0.98
C20—C21	1.538 (11)	C61—H61C	0.98
C21—H21A	0.98	C62—H62A	0.98
C21—H21B	0.98	C62—H62B	0.98
C21—H21C	0.98	C62—H62C	0.98
C22—H22A	0.98	C63—H63A	0.98
C22—H22B	0.98	C63—H63B	0.98
C22—H22C	0.98	C63—H63C	0.98
O8—Ba1—O9	66.66 (16)	C23—C20—C21	110.2 (7)
O8—Ba1—O7	99.64 (16)	C20—C21—H21A	109.5
O9—Ba1—O7	74.16 (16)	C20—C21—H21B	109.5
O8—Ba1—O1	95.11 (16)	H21A—C21—H21B	109.5
O9—Ba1—O1	116.47 (16)	C20—C21—H21C	109.5
O7—Ba1—O1	164.54 (15)	H21A—C21—H21C	109.5
O8—Ba1—O4	130.50 (15)	H21B—C21—H21C	109.5
O9—Ba1—O4	141.97 (15)	C20—C22—H22A	109.5
O7—Ba1—O4	69.68 (14)	C20—C22—H22B	109.5
O1—Ba1—O4	97.13 (14)	H22A—C22—H22B	109.5
O8—Ba1—S1	117.59 (12)	C20—C22—H22C	109.5
O9—Ba1—S1	76.38 (12)	H22A—C22—H22C	109.5
O7—Ba1—S1	116.62 (11)	H22B—C22—H22C	109.5
O1—Ba1—S1	59.11 (10)	C20—C23—H23A	109.5
O4—Ba1—S1	109.79 (10)	C20—C23—H23B	109.5
O8—Ba1—S2	73.02 (12)	H23A—C23—H23B	109.5
O9—Ba1—S2	124.69 (12)	C20—C23—H23C	109.5
O7—Ba1—S2	77.14 (10)	H23A—C23—H23C	109.5
O1—Ba1—S2	103.02 (10)	H23B—C23—H23C	109.5
O4—Ba1—S2	57.50 (10)	O3—C30—C31	106.0 (6)
S1—Ba1—S2	158.51 (5)	O3—C30—C32	111.6 (6)
O8—Ba1—Si2	105.50 (12)	C31—C30—C32	111.3 (7)
O9—Ba1—Si2	134.17 (12)	O3—C30—C33	107.4 (6)
O7—Ba1—Si2	62.46 (10)	C31—C30—C33	111.2 (7)
O1—Ba1—Si2	109.07 (10)	C32—C30—C33	109.2 (7)
O4—Ba1—Si2	25.84 (9)	C30—C31—H31A	109.5
S1—Ba1—Si2	135.63 (5)	C30—C31—H31B	109.5
S2—Ba1—Si2	33.76 (5)	H31A—C31—H31B	109.5
O8—Ba1—Si1	107.83 (12)	C30—C31—H31C	109.5
O9—Ba1—Si1	100.69 (12)	H31A—C31—H31C	109.5
O7—Ba1—Si1	147.38 (11)	H31B—C31—H31C	109.5
O1—Ba1—Si1	25.37 (10)	C30—C32—H32A	109.5
O4—Ba1—Si1	103.31 (10)	C30—C32—H32B	109.5
S1—Ba1—Si1	33.78 (4)	H32A—C32—H32B	109.5
S2—Ba1—Si1	127.27 (5)	C30—C32—H32C	109.5
Si2—Ba1—Si1	123.65 (5)	H32A—C32—H32C	109.5
O8—Ba1—H7B	108 (2)	H32B—C32—H32C	109.5
O9—Ba1—H7B	65 (2)	C30—C33—H33A	109.5
O7—Ba1—H7B	18.0 (11)	C30—C33—H33B	109.5
O1—Ba1—H7B	154.2 (16)	H33A—C33—H33B	109.5
O4—Ba1—H7B	77 (2)	C30—C33—H33C	109.5
S1—Ba1—H7B	98.9 (12)	H33A—C33—H33C	109.5
S2—Ba1—H7B	94.9 (12)	H33B—C33—H33C	109.5
Si2—Ba1—H7B	76.4 (16)	O4—C40—C41	107.3 (6)
Si1—Ba1—H7B	130.9 (13)	O4—C40—C43	108.3 (6)
Si1—S1—Ba1	88.05 (8)	C41—C40—C43	110.3 (6)
O3—Si1—O2	105.6 (3)	O4—C40—C42	111.2 (6)
O3—Si1—O1	103.5 (3)	C41—C40—C42	110.6 (7)
O2—Si1—O1	110.7 (3)	C43—C40—C42	109.2 (6)
O3—Si1—S1	116.7 (2)	C40—C41—H41A	109.5
O2—Si1—S1	115.2 (2)	C40—C41—H41B	109.5
O1—Si1—S1	104.42 (18)	H41A—C41—H41B	109.5
O3—Si1—Ba1	120.14 (19)	C40—C41—H41C	109.5
O2—Si1—Ba1	131.53 (19)	H41A—C41—H41C	109.5
O1—Si1—Ba1	46.36 (16)	H41B—C41—H41C	109.5
S1—Si1—Ba1	58.17 (6)	C40—C42—H42A	109.5
Si2—S2—Ba1	85.99 (8)	C40—C42—H42B	109.5
O5—Si2—O6	105.8 (3)	H42A—C42—H42B	109.5
O5—Si2—O4	111.2 (3)	C40—C42—H42C	109.5
O6—Si2—O4	102.6 (2)	H42A—C42—H42C	109.5
O5—Si2—S2	117.5 (2)	H42B—C42—H42C	109.5
O6—Si2—S2	113.9 (2)	C40—C43—H43A	109.5
O4—Si2—S2	104.99 (19)	C40—C43—H43B	109.5
O5—Si2—Ba1	151.01 (19)	H43A—C43—H43B	109.5
O6—Si2—Ba1	100.48 (18)	C40—C43—H43C	109.5
O4—Si2—Ba1	49.89 (17)	H43A—C43—H43C	109.5
S2—Si2—Ba1	60.25 (7)	H43B—C43—H43C	109.5
C10—O1—Si1	127.7 (4)	O5—C50—C53	108.6 (6)
C10—O1—Ba1	122.4 (4)	O5—C50—C51	110.6 (6)
Si1—O1—Ba1	108.3 (2)	C53—C50—C51	110.4 (6)
C20—O2—Si1	132.7 (4)	O5—C50—C52	104.9 (6)
C30—O3—Si1	132.2 (5)	C53—C50—C52	111.2 (6)
C40—O4—Si2	131.1 (4)	C51—C50—C52	111.0 (6)
C40—O4—Ba1	122.4 (4)	C50—C51—H51A	109.5
Si2—O4—Ba1	104.3 (2)	C50—C51—H51B	109.5
C50—O5—Si2	134.1 (5)	H51A—C51—H51B	109.5
C60—O6—Si2	131.8 (5)	C50—C51—H51C	109.5
Ba1—O7—H7A	113 (7)	H51A—C51—H51C	109.5
Ba1—O7—H7B	92 (7)	H51B—C51—H51C	109.5
H7A—O7—H7B	126 (10)	C50—C52—H52A	109.5
Ba1—O8—H8A	114 (7)	C50—C52—H52B	109.5
Ba1—O8—H8B	117 (7)	H52A—C52—H52B	109.5
H8A—O8—H8B	108 (10)	C50—C52—H52C	109.5
Ba1—O9—H9A	108 (7)	H52A—C52—H52C	109.5
Ba1—O9—H9B	132 (7)	H52B—C52—H52C	109.5
H9A—O9—H9B	102 (10)	C50—C53—H53A	109.5
O1—C10—C11	106.1 (5)	C50—C53—H53B	109.5
O1—C10—C12	108.0 (6)	H53A—C53—H53B	109.5
C11—C10—C12	110.7 (6)	C50—C53—H53C	109.5
O1—C10—C13	111.4 (5)	H53A—C53—H53C	109.5
C11—C10—C13	109.3 (6)	H53B—C53—H53C	109.5
C12—C10—C13	111.3 (6)	O6—C60—C62	111.6 (6)
C10—C11—H11A	109.5	O6—C60—C61	107.9 (6)
C10—C11—H11B	109.5	C62—C60—C61	110.8 (6)
H11A—C11—H11B	109.5	O6—C60—C63	105.9 (6)
C10—C11—H11C	109.5	C62—C60—C63	110.5 (6)
H11A—C11—H11C	109.5	C61—C60—C63	110.0 (7)
H11B—C11—H11C	109.5	C60—C61—H61A	109.5
C10—C12—H12A	109.5	C60—C61—H61B	109.5
C10—C12—H12B	109.5	H61A—C61—H61B	109.5
H12A—C12—H12B	109.5	C60—C61—H61C	109.5
C10—C12—H12C	109.5	H61A—C61—H61C	109.5
H12A—C12—H12C	109.5	H61B—C61—H61C	109.5
H12B—C12—H12C	109.5	C60—C62—H62A	109.5
C10—C13—H13A	109.5	C60—C62—H62B	109.5
C10—C13—H13B	109.5	H62A—C62—H62B	109.5
H13A—C13—H13B	109.5	C60—C62—H62C	109.5
C10—C13—H13C	109.5	H62A—C62—H62C	109.5
H13A—C13—H13C	109.5	H62B—C62—H62C	109.5
H13B—C13—H13C	109.5	C60—C63—H63A	109.5
O2—C20—C22	109.0 (6)	C60—C63—H63B	109.5
O2—C20—C23	105.9 (6)	H63A—C63—H63B	109.5
C22—C20—C23	110.5 (6)	C60—C63—H63C	109.5
O2—C20—C21	110.9 (6)	H63A—C63—H63C	109.5
C22—C20—C21	110.2 (7)	H63B—C63—H63C	109.5

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O7—H7A···O6	0.92 (5)	1.97 (6)	2.843 (7)	159 (10)
O7—H7B···S1^i	0.92 (5)	2.29 (5)	3.184 (5)	167 (10)
O8—H8A···S2^ii	0.91 (5)	2.41 (11)	3.309 (6)	170 (10)
O9—H9A···S1^i	0.91 (5)	2.44 (8)	3.226 (6)	144 (9)
O9—H9B···S2^ii	0.91 (5)	2.39 (7)	3.222 (6)	151 (10)

Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x, −y+1, −z.