metal-organic compounds
Diaquadichlorodiphenyltin(IV) 18-crown-6, [SnCl2(C6H5)2(H2O)2]·C12H24O6, adopts an all-trans octahedral configuration at the Sn atom. The coordinated water molecule forms a pair of hydrogen bonds to the polyether to furnish a linear hydrogen-bonded chain structure. There are two half-molecules of each component in the asymmetric unit, with the Sn atoms and the centres of the crown ethers lying on inversion centres.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802001125/bt6102sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802001125/bt6102Isup2.hkl |
CCDC reference: 180761
Key indicators
- Single-crystal X-ray study
- T = 168 K
- Mean (C-C) = 0.004 Å
- R factor = 0.028
- wR factor = 0.069
- Data-to-parameter ratio = 16.7
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Computing details top
Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Diaquadichlorodiphenyltin(IV).18-crown-6 top
Crystal data top
[SnCl2(C6H5)2(H2O)2]·C12H24O6 | Z = 2 |
Mr = 644.13 | F(000) = 660 |
Triclinic, P1 | Dx = 1.522 Mg m−3 |
a = 8.0970 (6) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.355 (1) Å | Cell parameters from 4783 reflections |
c = 14.701 (1) Å | θ = 1.7–26.4° |
α = 84.116 (2)° | µ = 1.14 mm−1 |
β = 82.041 (3)° | T = 168 K |
γ = 75.302 (3)° | Plate, colourless |
V = 1405.4 (2) Å3 | 0.49 × 0.25 × 0.04 mm |
Data collection top
Siemens CCD area-detector diffractometer | 5523 independent reflections |
Radiation source: fine-focus sealed tube | 4296 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.030 |
ω scans | θmax = 26.4°, θmin = 1.7° |
Absorption correction: empirical (SADABS; Sheldrick, 1996) | h = −9→5 |
Tmin = 0.605, Tmax = 0.956 | k = −15→15 |
17544 measured reflections | l = −18→18 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.028 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.069 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0355P)2 + 0.3568P] where P = (Fo2 + 2Fc2)/3 |
5523 reflections | (Δ/σ)max < 0.001 |
331 parameters | Δρmax = 0.77 e Å−3 |
4 restraints | Δρmin = −0.62 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Sn1a | 0.0000 | 0.0000 | 0.0000 | 0.01768 (8) | |
Cl1a | 0.07586 (10) | 0.03211 (6) | −0.17337 (5) | 0.02334 (16) | |
O1a | 0.4018 (3) | 0.19486 (16) | −0.00095 (13) | 0.0252 (5) | |
O2a | 0.3578 (3) | 0.11072 (18) | 0.18423 (14) | 0.0284 (5) | |
O3a | 0.4107 (3) | −0.12964 (16) | 0.16886 (13) | 0.0247 (5) | |
O1wa | 0.2690 (3) | 0.00223 (16) | 0.02199 (14) | 0.0215 (4) | |
H1a1 | 0.296 (4) | 0.0631 (15) | 0.024 (2) | 0.026* | |
H1a2 | 0.316 (4) | −0.043 (2) | 0.0635 (15) | 0.026* | |
C1a | 0.0812 (4) | −0.1789 (2) | −0.01214 (19) | 0.0199 (6) | |
C2a | 0.0460 (4) | −0.2247 (3) | −0.0886 (2) | 0.0266 (7) | |
H2a | −0.0166 | −0.1768 | −0.1335 | 0.032* | |
C3a | 0.1017 (5) | −0.3395 (3) | −0.0996 (2) | 0.0366 (8) | |
H3a | 0.0770 | −0.3695 | −0.1518 | 0.044* | |
C4a | 0.1937 (5) | −0.4103 (3) | −0.0339 (2) | 0.0382 (9) | |
H4a | 0.2322 | −0.4885 | −0.0414 | 0.046* | |
C5a | 0.2291 (4) | −0.3660 (3) | 0.0424 (2) | 0.0320 (8) | |
H5a | 0.2917 | −0.4140 | 0.0872 | 0.038* | |
C6a | 0.1724 (4) | −0.2504 (2) | 0.0534 (2) | 0.0235 (7) | |
H6a | 0.1964 | −0.2206 | 0.1058 | 0.028* | |
C7a | 0.3973 (4) | 0.2611 (3) | 0.0748 (2) | 0.0268 (7) | |
H7a1 | 0.2775 | 0.3019 | 0.0939 | 0.032* | |
H7a2 | 0.4667 | 0.3168 | 0.0558 | 0.032* | |
C8a | 0.4688 (4) | 0.1844 (3) | 0.1535 (2) | 0.0276 (7) | |
H8a1 | 0.5861 | 0.1402 | 0.1334 | 0.033* | |
H8a2 | 0.4756 | 0.2290 | 0.2045 | 0.033* | |
C9a | 0.4203 (4) | 0.0288 (3) | 0.2558 (2) | 0.0307 (8) | |
H9a1 | 0.3830 | 0.0606 | 0.3165 | 0.037* | |
H9a2 | 0.5475 | 0.0066 | 0.2469 | 0.037* | |
C10a | 0.3485 (4) | −0.0723 (3) | 0.25197 (19) | 0.0276 (7) | |
H10a | 0.3794 | −0.1254 | 0.3056 | 0.033* | |
H10b | 0.2215 | −0.0477 | 0.2569 | 0.033* | |
C11a | 0.5905 (4) | −0.1851 (2) | 0.1628 (2) | 0.0257 (7) | |
H11a | 0.6169 | −0.2292 | 0.2214 | 0.031* | |
H11b | 0.6603 | −0.1288 | 0.1516 | 0.031* | |
C12a | 0.6338 (4) | −0.2618 (2) | 0.0846 (2) | 0.0266 (7) | |
H12a | 0.7567 | −0.3021 | 0.0804 | 0.032* | |
H12b | 0.5637 | −0.3179 | 0.0956 | 0.032* | |
Sn1b | 0.5000 | 0.5000 | 0.5000 | 0.01895 (8) | |
Cl1b | 0.47039 (10) | 0.57621 (6) | 0.33269 (5) | 0.02570 (17) | |
O1b | 0.0275 (3) | 0.53423 (16) | 0.69384 (13) | 0.0236 (5) | |
O2b | 0.0911 (3) | 0.30543 (17) | 0.63618 (13) | 0.0275 (5) | |
O3b | 0.1020 (3) | 0.31653 (16) | 0.44844 (13) | 0.0271 (5) | |
O1wb | 0.2229 (3) | 0.48814 (17) | 0.52002 (14) | 0.0229 (5) | |
H1b1 | 0.157 (3) | 0.513 (2) | 0.5664 (14) | 0.027* | |
H1b2 | 0.202 (4) | 0.4267 (15) | 0.513 (2) | 0.027* | |
C1b | 0.4176 (4) | 0.6689 (2) | 0.54390 (19) | 0.0203 (6) | |
C2b | 0.3174 (4) | 0.6930 (3) | 0.6282 (2) | 0.0273 (7) | |
H2b | 0.2886 | 0.6337 | 0.6685 | 0.033* | |
C3b | 0.2591 (4) | 0.8031 (3) | 0.6539 (2) | 0.0318 (8) | |
H3b | 0.1908 | 0.8181 | 0.7113 | 0.038* | |
C4b | 0.3002 (5) | 0.8909 (3) | 0.5961 (2) | 0.0342 (8) | |
H4b | 0.2593 | 0.9660 | 0.6134 | 0.041* | |
C5b | 0.4016 (5) | 0.8682 (3) | 0.5129 (2) | 0.0322 (8) | |
H5b | 0.4320 | 0.9279 | 0.4737 | 0.039* | |
C6b | 0.4593 (4) | 0.7583 (2) | 0.4861 (2) | 0.0280 (7) | |
H6b | 0.5272 | 0.7440 | 0.4286 | 0.034* | |
C7b | 0.0687 (4) | 0.4327 (2) | 0.75267 (19) | 0.0250 (7) | |
H7b1 | 0.0177 | 0.4494 | 0.8164 | 0.030* | |
H7b2 | 0.1950 | 0.4089 | 0.7526 | 0.030* | |
C8b | 0.0067 (4) | 0.3362 (2) | 0.72562 (19) | 0.0252 (7) | |
H8b1 | 0.0332 | 0.2714 | 0.7713 | 0.030* | |
H8b2 | −0.1194 | 0.3588 | 0.7243 | 0.030* | |
C9b | 0.0041 (4) | 0.2394 (3) | 0.5950 (2) | 0.0269 (7) | |
H9b1 | −0.1159 | 0.2816 | 0.5891 | 0.032* | |
H9b2 | 0.0017 | 0.1694 | 0.6338 | 0.032* | |
C10b | 0.0993 (4) | 0.2124 (2) | 0.5012 (2) | 0.0271 (7) | |
H10c | 0.2181 | 0.1680 | 0.5072 | 0.033* | |
H10d | 0.0405 | 0.1679 | 0.4702 | 0.033* | |
C11b | 0.1756 (4) | 0.3010 (2) | 0.35511 (19) | 0.0266 (7) | |
H11c | 0.1170 | 0.2542 | 0.3264 | 0.032* | |
H11d | 0.2992 | 0.2627 | 0.3528 | 0.032* | |
C12b | 0.1530 (4) | 0.4160 (3) | 0.3039 (2) | 0.0265 (7) | |
H12c | 0.2086 | 0.4635 | 0.3338 | 0.032* | |
H12d | 0.2069 | 0.4089 | 0.2394 | 0.032* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Sn1a | 0.01898 (18) | 0.01633 (15) | 0.01774 (15) | −0.00454 (12) | −0.00118 (11) | −0.00197 (11) |
Cl1a | 0.0244 (4) | 0.0254 (4) | 0.0199 (3) | −0.0065 (3) | −0.0008 (3) | −0.0016 (3) |
O1a | 0.0297 (13) | 0.0232 (11) | 0.0229 (11) | −0.0062 (9) | −0.0030 (9) | −0.0033 (9) |
O2a | 0.0250 (13) | 0.0313 (12) | 0.0304 (12) | −0.0082 (10) | −0.0087 (9) | 0.0009 (9) |
O3a | 0.0235 (13) | 0.0283 (11) | 0.0217 (10) | −0.0030 (9) | −0.0055 (8) | −0.0031 (9) |
O1wa | 0.0225 (12) | 0.0183 (10) | 0.0245 (11) | −0.0056 (9) | −0.0059 (9) | 0.0019 (9) |
C1a | 0.0160 (17) | 0.0197 (15) | 0.0235 (15) | −0.0063 (12) | 0.0035 (11) | −0.0018 (12) |
C2a | 0.0262 (19) | 0.0274 (17) | 0.0278 (16) | −0.0086 (14) | −0.0019 (13) | −0.0061 (13) |
C3a | 0.046 (2) | 0.0289 (18) | 0.0380 (19) | −0.0128 (17) | −0.0004 (16) | −0.0132 (15) |
C4a | 0.040 (2) | 0.0176 (16) | 0.056 (2) | −0.0065 (15) | 0.0055 (17) | −0.0096 (15) |
C5a | 0.028 (2) | 0.0218 (16) | 0.0415 (19) | −0.0025 (14) | −0.0017 (15) | 0.0054 (14) |
C6a | 0.0226 (18) | 0.0238 (15) | 0.0250 (15) | −0.0085 (13) | −0.0016 (12) | −0.0002 (12) |
C7a | 0.0276 (19) | 0.0269 (17) | 0.0282 (16) | −0.0102 (14) | 0.0015 (13) | −0.0101 (13) |
C8a | 0.0226 (19) | 0.0360 (18) | 0.0261 (16) | −0.0085 (14) | −0.0008 (13) | −0.0100 (14) |
C9a | 0.037 (2) | 0.0298 (17) | 0.0241 (16) | 0.0001 (15) | −0.0107 (14) | −0.0047 (13) |
C10a | 0.0251 (19) | 0.0337 (18) | 0.0208 (15) | −0.0024 (14) | −0.0005 (12) | −0.0016 (13) |
C11a | 0.0239 (19) | 0.0270 (17) | 0.0250 (16) | −0.0024 (14) | −0.0074 (13) | −0.0002 (13) |
C12a | 0.0263 (19) | 0.0229 (16) | 0.0296 (17) | −0.0038 (13) | −0.0055 (13) | 0.0010 (13) |
Sn1b | 0.01913 (18) | 0.01917 (15) | 0.01904 (15) | −0.00619 (12) | −0.00055 (11) | −0.00197 (11) |
Cl1b | 0.0254 (4) | 0.0309 (4) | 0.0216 (4) | −0.0093 (3) | −0.0028 (3) | 0.0005 (3) |
O1b | 0.0202 (12) | 0.0244 (11) | 0.0253 (11) | −0.0061 (9) | −0.0014 (8) | 0.0028 (8) |
O2b | 0.0285 (13) | 0.0322 (12) | 0.0240 (11) | −0.0134 (10) | 0.0033 (9) | −0.0047 (9) |
O3b | 0.0372 (14) | 0.0216 (11) | 0.0212 (11) | −0.0082 (10) | 0.0039 (9) | −0.0026 (9) |
O1wb | 0.0224 (12) | 0.0235 (11) | 0.0245 (11) | −0.0093 (9) | 0.0025 (9) | −0.0077 (9) |
C1b | 0.0198 (17) | 0.0191 (15) | 0.0231 (15) | −0.0057 (12) | −0.0050 (12) | −0.0016 (12) |
C2b | 0.0243 (19) | 0.0285 (17) | 0.0309 (17) | −0.0116 (14) | 0.0020 (13) | −0.0042 (13) |
C3b | 0.031 (2) | 0.0345 (18) | 0.0302 (17) | −0.0059 (15) | 0.0011 (14) | −0.0128 (14) |
C4b | 0.040 (2) | 0.0247 (17) | 0.039 (2) | −0.0017 (15) | −0.0136 (16) | −0.0126 (15) |
C5b | 0.043 (2) | 0.0221 (16) | 0.0336 (18) | −0.0106 (15) | −0.0110 (15) | 0.0018 (14) |
C6b | 0.035 (2) | 0.0281 (17) | 0.0237 (16) | −0.0114 (15) | −0.0054 (13) | −0.0013 (13) |
C7b | 0.0243 (18) | 0.0273 (16) | 0.0222 (15) | −0.0053 (13) | −0.0036 (12) | 0.0024 (12) |
C8b | 0.0273 (19) | 0.0247 (16) | 0.0233 (15) | −0.0082 (14) | −0.0006 (13) | 0.0014 (12) |
C9b | 0.027 (2) | 0.0266 (16) | 0.0296 (17) | −0.0127 (14) | −0.0034 (13) | 0.0011 (13) |
C10b | 0.035 (2) | 0.0214 (16) | 0.0279 (16) | −0.0113 (14) | −0.0053 (13) | −0.0003 (13) |
C11b | 0.0278 (19) | 0.0259 (16) | 0.0234 (15) | −0.0024 (14) | 0.0010 (13) | −0.0047 (13) |
C12b | 0.0271 (19) | 0.0289 (17) | 0.0209 (15) | −0.0057 (14) | 0.0037 (13) | −0.0017 (13) |
Geometric parameters (Å, º) top
Sn1a—C1a | 2.159 (3) | Sn1b—C1b | 2.160 (3) |
Sn1a—C1ai | 2.159 (3) | Sn1b—C1biii | 2.160 (3) |
Sn1a—O1wa | 2.253 (2) | Sn1b—O1wb | 2.262 (2) |
Sn1a—O1wai | 2.253 (2) | Sn1b—O1wbiii | 2.262 (2) |
Sn1a—Cl1a | 2.5521 (7) | Sn1b—Cl1b | 2.5627 (7) |
Sn1a—Cl1ai | 2.5521 (7) | Sn1b—Cl1biii | 2.5627 (7) |
O1a—C12aii | 1.431 (3) | O1b—C12biv | 1.432 (4) |
O1a—C7a | 1.439 (3) | O1b—C7b | 1.441 (3) |
O2a—C9a | 1.433 (3) | O2b—C9b | 1.427 (4) |
O2a—C8a | 1.435 (4) | O2b—C8b | 1.436 (3) |
O3a—C11a | 1.438 (4) | O3b—C11b | 1.430 (3) |
O3a—C10a | 1.441 (3) | O3b—C10b | 1.437 (3) |
C1a—C6a | 1.394 (4) | C1b—C2b | 1.400 (4) |
C1a—C2a | 1.401 (4) | C1b—C6b | 1.405 (4) |
C2a—C3a | 1.395 (4) | C2b—C3b | 1.394 (4) |
C2a—H2a | 0.9500 | C2b—H2b | 0.9500 |
C3a—C4a | 1.396 (5) | C3b—C4b | 1.388 (5) |
C3a—H3a | 0.9500 | C3b—H3b | 0.9500 |
C4a—C5a | 1.392 (5) | C4b—C5b | 1.387 (5) |
C4a—H4a | 0.9500 | C4b—H4b | 0.9500 |
C5a—C6a | 1.403 (4) | C5b—C6b | 1.397 (4) |
C5a—H5a | 0.9500 | C5b—H5b | 0.9500 |
C6a—H6a | 0.9500 | C6b—H6b | 0.9500 |
C7a—C8a | 1.502 (4) | C7b—C8b | 1.512 (4) |
C7a—H7a1 | 0.9900 | C7b—H7b1 | 0.9900 |
C7a—H7a2 | 0.9900 | C7b—H7b2 | 0.9900 |
C8a—H8a1 | 0.9900 | C8b—H8b1 | 0.9900 |
C8a—H8a2 | 0.9900 | C8b—H8b2 | 0.9900 |
C9a—C10a | 1.514 (4) | C9b—C10b | 1.508 (4) |
C9a—H9a1 | 0.9900 | C9b—H9b1 | 0.9900 |
C9a—H9a2 | 0.9900 | C9b—H9b2 | 0.9900 |
C10a—H10a | 0.9900 | C10b—H10c | 0.9900 |
C10a—H10b | 0.9900 | C10b—H10d | 0.9900 |
C11a—C12a | 1.511 (4) | C11b—C12b | 1.519 (4) |
C11a—H11a | 0.9900 | C11b—H11c | 0.9900 |
C11a—H11b | 0.9900 | C11b—H11d | 0.9900 |
C12a—O1aii | 1.431 (3) | C12b—O1biv | 1.432 (4) |
C12a—H12a | 0.9900 | C12b—H12c | 0.9900 |
C12a—H12b | 0.9900 | C12b—H12d | 0.9900 |
C1a—Sn1a—C1ai | 180.0 (2) | C1b—Sn1b—C1biii | 180.0 (1) |
C1a—Sn1a—O1wa | 90.03 (9) | C1b—Sn1b—O1wb | 89.49 (9) |
C1a—Sn1a—O1wai | 89.97 (9) | C1b—Sn1b—O1wbiii | 90.51 (9) |
C1a—Sn1a—Cl1a | 89.72 (7) | C1b—Sn1b—Cl1b | 90.07 (7) |
C1a—Sn1a—Cl1ai | 90.28 (7) | C1b—Sn1b—Cl1biii | 89.93 (7) |
C1ai—Sn1a—O1wa | 89.97 (9) | C1biii—Sn1b—O1wb | 90.51 (9) |
C1ai—Sn1a—O1wai | 90.03 (9) | C1biii—Sn1b—O1wbiii | 89.49 (9) |
C1ai—Sn1a—Cl1a | 90.28 (7) | C1biii—Sn1b—Cl1b | 89.93 (7) |
C1ai—Sn1a—Cl1ai | 89.72 (7) | C1biii—Sn1b—Cl1biii | 90.07 (7) |
O1wa—Sn1a—O1wai | 180.0 (1) | O1wb—Sn1b—O1wbiii | 180.0 |
O1wa—Sn1a—Cl1a | 89.87 (5) | O1wb—Sn1b—Cl1b | 90.31 (5) |
O1wai—Sn1a—Cl1a | 90.13 (5) | O1wb—Sn1b—Cl1biii | 89.69 (5) |
O1wa—Sn1a—Cl1ai | 90.13 (5) | O1wbiii—Sn1b—Cl1b | 89.69 (5) |
O1wai—Sn1a—Cl1ai | 89.87 (5) | O1wbiii—Sn1b—Cl1biii | 90.31 (5) |
Cl1a—Sn1a—Cl1ai | 180.0 | Cl1b—Sn1b—Cl1biii | 180.0 |
C12aii—O1a—C7a | 112.8 (2) | C12biv—O1b—C7b | 113.9 (2) |
C9a—O2a—C8a | 113.2 (2) | C9b—O2b—C8b | 111.7 (2) |
C11a—O3a—C10a | 113.3 (2) | C11b—O3b—C10b | 112.6 (2) |
Sn1a—O1wa—H1a1 | 121 (2) | Sn1b—O1wb—H1b1 | 120 (2) |
Sn1a—O1wa—H1a2 | 118 (2) | Sn1b—O1wb—H1b2 | 118 (2) |
H1a1—O1wa—H1a2 | 107 (3) | H1b1—O1wb—H1b2 | 106 (3) |
C6a—C1a—C2a | 118.8 (3) | C2b—C1b—C6b | 118.2 (3) |
C6a—C1a—Sn1a | 121.5 (2) | C2b—C1b—Sn1b | 121.6 (2) |
C2a—C1a—Sn1a | 119.7 (2) | C6b—C1b—Sn1b | 120.2 (2) |
C3a—C2a—C1a | 120.9 (3) | C3b—C2b—C1b | 120.9 (3) |
C3a—C2a—H2a | 119.6 | C3b—C2b—H2b | 119.6 |
C1a—C2a—H2a | 119.6 | C1b—C2b—H2b | 119.6 |
C2a—C3a—C4a | 119.9 (3) | C4b—C3b—C2b | 120.4 (3) |
C2a—C3a—H3a | 120.1 | C4b—C3b—H3b | 119.8 |
C4a—C3a—H3a | 120.1 | C2b—C3b—H3b | 119.8 |
C5a—C4a—C3a | 119.8 (3) | C5b—C4b—C3b | 119.4 (3) |
C5a—C4a—H4a | 120.1 | C5b—C4b—H4b | 120.3 |
C3a—C4a—H4a | 120.1 | C3b—C4b—H4b | 120.3 |
C4a—C5a—C6a | 120.1 (3) | C4b—C5b—C6b | 120.6 (3) |
C4a—C5a—H5a | 120.0 | C4b—C5b—H5b | 119.7 |
C6a—C5a—H5a | 120.0 | C6b—C5b—H5b | 119.7 |
C1a—C6a—C5a | 120.5 (3) | C5b—C6b—C1b | 120.4 (3) |
C1a—C6a—H6a | 119.8 | C5b—C6b—H6b | 119.8 |
C5a—C6a—H6a | 119.8 | C1b—C6b—H6b | 119.8 |
O1a—C7a—C8a | 108.8 (2) | O1b—C7b—C8b | 114.7 (2) |
O1a—C7a—H7a1 | 109.9 | O1b—C7b—H7b1 | 108.6 |
C8a—C7a—H7a1 | 109.9 | C8b—C7b—H7b1 | 108.6 |
O1a—C7a—H7a2 | 109.9 | O1b—C7b—H7b2 | 108.6 |
C8a—C7a—H7a2 | 109.9 | C8b—C7b—H7b2 | 108.6 |
H7a1—C7a—H7a2 | 108.3 | H7b1—C7b—H7b2 | 107.6 |
O2a—C8a—C7a | 108.6 (3) | O2b—C8b—C7b | 109.0 (2) |
O2a—C8a—H8a1 | 110.0 | O2b—C8b—H8b1 | 109.9 |
C7a—C8a—H8a1 | 110.0 | C7b—C8b—H8b1 | 109.9 |
O2a—C8a—H8a2 | 110.0 | O2b—C8b—H8b2 | 109.9 |
C7a—C8a—H8a2 | 110.0 | C7b—C8b—H8b2 | 109.9 |
H8a1—C8a—H8a2 | 108.4 | H8b1—C8b—H8b2 | 108.3 |
O2a—C9a—C10a | 108.4 (2) | O2b—C9b—C10b | 108.2 (2) |
O2a—C9a—H9a1 | 110.0 | O2b—C9b—H9b1 | 110.1 |
C10a—C9a—H9a1 | 110.0 | C10b—C9b—H9b1 | 110.1 |
O2a—C9a—H9a2 | 110.0 | O2b—C9b—H9b2 | 110.1 |
C10a—C9a—H9a2 | 110.0 | C10b—C9b—H9b2 | 110.1 |
H9a1—C9a—H9a2 | 108.4 | H9b1—C9b—H9b2 | 108.4 |
O3a—C10a—C9a | 113.2 (2) | O3b—C10b—C9b | 107.8 (2) |
O3a—C10a—H10a | 108.9 | O3b—C10b—H10c | 110.1 |
C9a—C10a—H10a | 108.9 | C9b—C10b—H10c | 110.1 |
O3a—C10a—H10b | 108.9 | O3b—C10b—H10d | 110.1 |
C9a—C10a—H10b | 108.9 | C9b—C10b—H10d | 110.1 |
H10a—C10a—H10b | 107.7 | H10c—C10b—H10d | 108.5 |
O3a—C11a—C12a | 108.9 (2) | O3b—C11b—C12b | 107.7 (2) |
O3a—C11a—H11a | 109.9 | O3b—C11b—H11c | 110.2 |
C12a—C11a—H11a | 109.9 | C12b—C11b—H11c | 110.2 |
O3a—C11a—H11b | 109.9 | O3b—C11b—H11d | 110.2 |
C12a—C11a—H11b | 109.9 | C12b—C11b—H11d | 110.2 |
H11a—C11a—H11b | 108.3 | H11c—C11b—H11d | 108.5 |
O1aii—C12a—C11a | 108.3 (2) | O1biv—C12b—C11b | 107.9 (2) |
O1aii—C12a—H12a | 110.0 | O1biv—C12b—H12c | 110.1 |
C11a—C12a—H12a | 110.0 | C11b—C12b—H12c | 110.1 |
O1aii—C12a—H12b | 110.0 | O1biv—C12b—H12d | 110.1 |
C11a—C12a—H12b | 110.0 | C11b—C12b—H12d | 110.1 |
H12a—C12a—H12b | 108.4 | H12c—C12b—H12d | 108.4 |
O1wai—Sn1a—C1a—C6a | −129.7 (2) | O1wbiii—Sn1b—C1b—C2b | −125.3 (2) |
O1wa—Sn1a—C1a—C6a | 50.3 (2) | O1wb—Sn1b—C1b—C2b | 54.7 (2) |
Cl1a—Sn1a—C1a—C6a | 140.2 (2) | Cl1biii—Sn1b—C1b—C2b | −35.0 (2) |
Cl1ai—Sn1a—C1a—C6a | −39.8 (2) | Cl1b—Sn1b—C1b—C2b | 145.0 (2) |
O1wai—Sn1a—C1a—C2a | 52.1 (2) | O1wbiii—Sn1b—C1b—C6b | 56.9 (2) |
O1wa—Sn1a—C1a—C2a | −127.9 (2) | O1wb—Sn1b—C1b—C6b | −123.1 (2) |
Cl1a—Sn1a—C1a—C2a | −38.1 (2) | Cl1biii—Sn1b—C1b—C6b | 147.2 (2) |
Cl1ai—Sn1a—C1a—C2a | 141.9 (2) | Cl1b—Sn1b—C1b—C6b | −32.8 (2) |
C6a—C1a—C2a—C3a | −0.3 (5) | C6b—C1b—C2b—C3b | 0.6 (5) |
Sn1a—C1a—C2a—C3a | 177.9 (2) | Sn1b—C1b—C2b—C3b | −177.3 (2) |
C1a—C2a—C3a—C4a | 0.0 (5) | C1b—C2b—C3b—C4b | −0.2 (5) |
C2a—C3a—C4a—C5a | 0.2 (5) | C2b—C3b—C4b—C5b | −0.7 (5) |
C3a—C4a—C5a—C6a | 0.0 (5) | C3b—C4b—C5b—C6b | 1.3 (5) |
C2a—C1a—C6a—C5a | 0.5 (4) | C4b—C5b—C6b—C1b | −1.0 (5) |
Sn1a—C1a—C6a—C5a | −177.8 (2) | C2b—C1b—C6b—C5b | 0.0 (5) |
C4a—C5a—C6a—C1a | −0.3 (5) | Sn1b—C1b—C6b—C5b | 177.9 (2) |
C12aii—O1a—C7a—C8a | −169.2 (3) | C12biv—O1b—C7b—C8b | 64.8 (3) |
C9a—O2a—C8a—C7a | 176.2 (2) | C9b—O2b—C8b—C7b | −162.7 (2) |
O1a—C7a—C8a—O2a | −64.2 (3) | O1b—C7b—C8b—O2b | 63.1 (3) |
C8a—O2a—C9a—C10a | −153.9 (3) | C8b—O2b—C9b—C10b | 179.2 (2) |
C11a—O3a—C10a—C9a | 68.5 (3) | C11b—O3b—C10b—C9b | −174.6 (3) |
O2a—C9a—C10a—O3a | 65.3 (3) | O2b—C9b—C10b—O3b | −58.6 (3) |
C10a—O3a—C11a—C12a | 168.2 (2) | C10b—O3b—C11b—C12b | 173.7 (3) |
O3a—C11a—C12a—O1aii | 61.0 (3) | O3b—C11b—C12b—O1biv | −62.1 (3) |
Symmetry codes: (i) −x, −y, −z; (ii) −x+1, −y, −z; (iii) −x+1, −y+1, −z+1; (iv) −x, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1wa—H1a1···O1a | 0.84 (1) | 2.00 (1) | 2.823 (3) | 165 (3) |
O1wa—H1a2···O3a | 0.84 (1) | 1.93 (1) | 2.766 (3) | 172 (3) |
O1wb—H1b1···O1b | 0.84 (1) | 2.02 (1) | 2.842 (3) | 165 (3) |
O1wb—H1b2···O3b | 0.84 (1) | 2.11 (2) | 2.891 (3) | 155 (3) |