Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804022585/hb6086sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804022585/hb6086Isup2.hkl |
CCDC reference: 252773
Key indicators
- Single-crystal X-ray study
- T = 173 K
- R factor = 0.025
- wR factor = 0.044
- Data-to-parameter ratio = 20.0
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT213_ALERT_2_A Atom C23 has ADP max/min Ratio ............. 7.60 prolat PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.90 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.50 Ratio PLAT391_ALERT_3_A Deviating Methyl C24 H-C-H Bond Angle ...... 92.31 Deg. PLAT391_ALERT_3_A Deviating Methyl C24 H-C-H Bond Angle ...... 137.27 Deg.
Alert level B PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors for C23' PLAT391_ALERT_3_B Deviating Methyl C24 H-C-H Bond Angle ...... 96.28 Deg.
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.394 From the CIF: _refine_ls_abs_structure_Flack_su 0.014 PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 0.39 PLAT213_ALERT_2_C Atom C21 has ADP max/min Ratio ............. 3.80 prolat PLAT213_ALERT_2_C Atom C23' has ADP max/min Ratio ............. 3.50 prolat PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C13 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C21 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C22 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C35 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C43 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C22' PLAT301_ALERT_3_C Main Residue Disorder ......................... 3.00 Perc. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C13 - C14 ... 1.36 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C37 - C38 ... 1.40 Ang. PLAT361_ALERT_2_C Long C(sp3)-C(sp3) Bond C12 - C13 ... 1.66 Ang. PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 27.90 Deg. C23 -C24 -C23' 1.555 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C56 H92 O6 Sn4
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 12278 Count of symmetry unique reflns 7015 Completeness (_total/calc) 175.02% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 5263 Fraction of Friedel pairs measured 0.750 Are heavy atom types Z>Si present yes
5 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 16 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: COLLECT (Nonius, 1998); cell refinement: DENZO and SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO and SCALEPACK; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2000); software used to prepare material for publication: SHELXL97.
[Sn4O2(C6H5O)4(C4H9)8] | F(000) = 1352 |
Mr = 1336.06 | Dx = 1.499 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2yb | Cell parameters from 24855 reflections |
a = 13.1456 (4) Å | θ = 3.1–27.5° |
b = 17.1448 (6) Å | µ = 1.71 mm−1 |
c = 13.3802 (6) Å | T = 173 K |
β = 101.070 (2)° | Block, colourless |
V = 2959.50 (19) Å3 | 0.35 × 0.25 × 0.20 mm |
Z = 2 |
Nonius KappaCCD diffractometer | 12278 independent reflections |
Radiation source: fine-focus sealed tube | 9730 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.000 |
Detector resolution: 342 pixels mm-1 | θmax = 27.5°, θmin = 3.1° |
ω scans | h = −16→16 |
Absorption correction: multi-scan (SCALEPACK; Otwinowski & Minor, 1997) | k = −21→22 |
Tmin = 0.562, Tmax = 0.715 | l = −17→17 |
24855 measured reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.026 | H-atom parameters constrained |
wR(F2) = 0.044 | w = 1/[σ2(Fo2)] where P = (Fo2 + 2Fc2)/3 |
S = 0.87 | (Δ/σ)max = 0.001 |
12278 reflections | Δρmax = 0.59 e Å−3 |
613 parameters | Δρmin = −0.45 e Å−3 |
1 restraint | Absolute structure: Flack (1983), 5263 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.394 (14) |
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) | |
C1 | −0.2348 (3) | 0.2380 (2) | −0.0140 (4) | 0.0353 (11) | |
H1A | −0.2050 | 0.2171 | −0.0710 | 0.042* | |
H1B | −0.1772 | 0.2423 | 0.0455 | 0.042* | |
C2 | −0.3101 (3) | 0.1775 (2) | 0.0118 (3) | 0.0355 (11) | |
H2A | −0.3695 | 0.1733 | −0.0460 | 0.043* | |
H2B | −0.3374 | 0.1957 | 0.0719 | 0.043* | |
C3 | −0.2617 (4) | 0.0967 (3) | 0.0346 (4) | 0.0518 (14) | |
H3A | −0.2301 | 0.0807 | −0.0236 | 0.062* | |
H3B | −0.2053 | 0.1008 | 0.0951 | 0.062* | |
C4 | −0.3341 (4) | 0.0348 (3) | 0.0535 (5) | 0.088 (2) | |
H4A | −0.2960 | −0.0142 | 0.0695 | 0.132* | |
H4B | −0.3881 | 0.0277 | −0.0074 | 0.132* | |
H4C | −0.3662 | 0.0498 | 0.1110 | 0.132* | |
C5 | −0.5297 (3) | 0.3249 (2) | −0.1242 (3) | 0.0284 (10) | |
C6 | −0.5442 (3) | 0.3055 (2) | −0.0268 (3) | 0.0307 (11) | |
H6A | −0.4863 | 0.2991 | 0.0272 | 0.037* | |
C7 | −0.6440 (3) | 0.2957 (3) | −0.0096 (4) | 0.0409 (12) | |
H7A | −0.6542 | 0.2814 | 0.0564 | 0.049* | |
C8 | −0.7278 (3) | 0.3061 (3) | −0.0860 (4) | 0.0375 (12) | |
H8A | −0.7959 | 0.3003 | −0.0728 | 0.045* | |
C9 | −0.7134 (3) | 0.3249 (2) | −0.1820 (3) | 0.0348 (11) | |
H9A | −0.7718 | 0.3314 | −0.2355 | 0.042* | |
C10 | −0.6159 (3) | 0.3343 (2) | −0.2011 (3) | 0.0308 (10) | |
H10A | −0.6069 | 0.3474 | −0.2679 | 0.037* | |
C11 | −0.3275 (3) | 0.4417 (2) | 0.0419 (3) | 0.0350 (11) | |
H11A | −0.4036 | 0.4490 | 0.0260 | 0.042* | |
H11B | −0.3088 | 0.4237 | 0.1134 | 0.042* | |
C12 | −0.2755 (4) | 0.5216 (3) | 0.0335 (4) | 0.0637 (16) | |
H12A | −0.3052 | 0.5458 | −0.0329 | 0.076* | |
H12B | −0.2003 | 0.5140 | 0.0364 | 0.076* | |
C13 | −0.2934 (5) | 0.5804 (3) | 0.1275 (7) | 0.120 (3) | |
H13A | −0.2605 | 0.5565 | 0.1931 | 0.144* | |
H13B | −0.2572 | 0.6303 | 0.1210 | 0.144* | |
C14 | −0.3938 (5) | 0.5961 (4) | 0.1305 (7) | 0.124 (3) | |
H14A | −0.3971 | 0.6303 | 0.1886 | 0.187* | |
H14B | −0.4304 | 0.5473 | 0.1379 | 0.187* | |
H14C | −0.4266 | 0.6222 | 0.0673 | 0.187* | |
C15 | −0.0392 (3) | 0.4006 (2) | 0.0379 (3) | 0.0256 (9) | |
C16 | 0.0591 (3) | 0.4242 (2) | 0.0255 (3) | 0.0287 (9) | |
H16A | 0.0711 | 0.4348 | −0.0410 | 0.034* | |
C17 | 0.1393 (3) | 0.4324 (2) | 0.1081 (3) | 0.0315 (10) | |
H17A | 0.2061 | 0.4471 | 0.0977 | 0.038* | |
C18 | 0.1235 (3) | 0.4198 (2) | 0.2049 (3) | 0.0325 (10) | |
H18A | 0.1788 | 0.4265 | 0.2615 | 0.039* | |
C19 | 0.0263 (3) | 0.3970 (2) | 0.2201 (3) | 0.0357 (10) | |
H19A | 0.0143 | 0.3880 | 0.2869 | 0.043* | |
C20 | −0.0530 (3) | 0.3876 (3) | 0.1365 (3) | 0.0306 (10) | |
H20A | −0.1192 | 0.3716 | 0.1472 | 0.037* | |
C21 | −0.3910 (4) | 0.2765 (3) | −0.3691 (4) | 0.0609 (16) | |
H21A | −0.4667 | 0.2682 | −0.3776 | 0.073* | |
H21B | −0.3734 | 0.2691 | −0.4371 | 0.073* | |
C22 | −0.3462 (6) | 0.2179 (4) | −0.3113 (6) | 0.042 (2) | 0.60 |
H22A | −0.3525 | 0.2271 | −0.2397 | 0.051* | 0.60 |
H22B | −0.2715 | 0.2163 | −0.3140 | 0.051* | 0.60 |
C23 | −0.3972 (12) | 0.1367 (6) | −0.3477 (9) | 0.071 (5) | 0.60 |
H23A | −0.4723 | 0.1375 | −0.3467 | 0.085* | 0.60 |
H23B | −0.3879 | 0.1249 | −0.4178 | 0.085* | 0.60 |
C22' | −0.4551 (9) | 0.2150 (6) | −0.3388 (10) | 0.057 (3) | 0.40 |
H22C | −0.5258 | 0.2272 | −0.3763 | 0.068* | 0.40 |
H22D | −0.4560 | 0.2265 | −0.2665 | 0.068* | 0.40 |
C23' | −0.4487 (16) | 0.1221 (14) | −0.343 (2) | 0.112 (11) | 0.40 |
H23C | −0.5089 | 0.1005 | −0.3179 | 0.135* | 0.40 |
H23D | −0.4560 | 0.1064 | −0.4152 | 0.135* | 0.40 |
C24 | −0.3481 (5) | 0.0826 (4) | −0.2815 (5) | 0.104 (2) | |
H24A | −0.3721 | 0.0304 | −0.3047 | 0.156* | |
H24B | −0.3636 | 0.0921 | −0.2137 | 0.156* | |
H24C | −0.2731 | 0.0863 | −0.2781 | 0.156* | |
C25 | −0.4604 (3) | 0.4896 (2) | −0.3030 (4) | 0.0423 (12) | |
H25A | −0.5336 | 0.4725 | −0.3199 | 0.051* | |
H25B | −0.4443 | 0.5009 | −0.2291 | 0.051* | |
C26 | −0.4506 (4) | 0.5633 (3) | −0.3586 (4) | 0.0670 (16) | |
H26A | −0.4726 | 0.5533 | −0.4324 | 0.080* | |
H26B | −0.3765 | 0.5783 | −0.3464 | 0.080* | |
C27 | −0.5153 (4) | 0.6350 (4) | −0.3289 (5) | 0.0775 (18) | |
H27A | −0.5109 | 0.6787 | −0.3761 | 0.093* | |
H27B | −0.5890 | 0.6196 | −0.3371 | 0.093* | |
C28 | −0.4785 (4) | 0.6612 (4) | −0.2249 (6) | 0.096 (2) | |
H28A | −0.5225 | 0.7039 | −0.2094 | 0.144* | |
H28B | −0.4069 | 0.6796 | −0.2175 | 0.144* | |
H28C | −0.4813 | 0.6179 | −0.1778 | 0.144* | |
C31 | −0.0248 (3) | 0.3356 (2) | −0.2421 (3) | 0.0330 (10) | |
H31A | −0.0361 | 0.3300 | −0.3171 | 0.040* | |
H31B | 0.0482 | 0.3517 | −0.2185 | 0.040* | |
C32 | −0.0390 (3) | 0.2577 (2) | −0.1978 (3) | 0.0339 (10) | |
H32A | −0.1139 | 0.2450 | −0.2118 | 0.041* | |
H32B | −0.0161 | 0.2607 | −0.1230 | 0.041* | |
C33 | 0.0186 (3) | 0.1926 (2) | −0.2376 (4) | 0.0449 (12) | |
H33A | 0.0935 | 0.2054 | −0.2246 | 0.054* | |
H33B | −0.0053 | 0.1885 | −0.3122 | 0.054* | |
C34 | 0.0036 (4) | 0.1138 (2) | −0.1888 (4) | 0.0643 (15) | |
H34A | 0.0421 | 0.0736 | −0.2179 | 0.096* | |
H34B | −0.0702 | 0.1005 | −0.2020 | 0.096* | |
H34C | 0.0294 | 0.1169 | −0.1151 | 0.096* | |
C35 | −0.0870 (3) | 0.5464 (2) | −0.1678 (3) | 0.0341 (11) | |
H35A | −0.0814 | 0.5526 | −0.0934 | 0.041* | |
H35B | −0.0188 | 0.5595 | −0.1843 | 0.041* | |
C36 | −0.1651 (5) | 0.6020 (3) | −0.2207 (5) | 0.0782 (18) | |
H36A | −0.2314 | 0.5936 | −0.1975 | 0.094* | |
H36B | −0.1772 | 0.5918 | −0.2949 | 0.094* | |
C37 | −0.1299 (6) | 0.6890 (3) | −0.1999 (5) | 0.094 (2) | |
H37A | −0.0629 | 0.6968 | −0.2219 | 0.112* | |
H37B | −0.1816 | 0.7237 | −0.2414 | 0.112* | |
C38 | −0.1187 (5) | 0.7102 (3) | −0.0972 (5) | 0.091 (2) | |
H38A | −0.0942 | 0.7642 | −0.0884 | 0.136* | |
H38B | −0.0684 | 0.6756 | −0.0555 | 0.136* | |
H38C | −0.1858 | 0.7057 | −0.0759 | 0.136* | |
C41 | −0.1537 (3) | 0.3691 (2) | −0.5713 (3) | 0.0345 (11) | |
H41A | −0.1775 | 0.3794 | −0.6449 | 0.041* | |
H41B | −0.0771 | 0.3664 | −0.5581 | 0.041* | |
C42 | −0.1954 (4) | 0.2905 (3) | −0.5465 (4) | 0.0544 (14) | |
H42A | −0.1804 | 0.2837 | −0.4717 | 0.065* | |
H42B | −0.2717 | 0.2909 | −0.5690 | 0.065* | |
C43 | −0.1525 (4) | 0.2213 (3) | −0.5941 (5) | 0.0695 (16) | |
H43A | −0.0759 | 0.2225 | −0.5761 | 0.083* | |
H43B | −0.1764 | 0.1728 | −0.5656 | 0.083* | |
C44 | −0.1847 (6) | 0.2202 (3) | −0.7052 (5) | 0.116 (3) | |
H44A | −0.1537 | 0.1750 | −0.7328 | 0.174* | |
H44B | −0.1614 | 0.2681 | −0.7338 | 0.174* | |
H44C | −0.2604 | 0.2166 | −0.7234 | 0.174* | |
C45 | −0.4461 (3) | 0.4091 (2) | −0.5778 (3) | 0.0296 (11) | |
C46 | −0.5436 (3) | 0.3848 (3) | −0.5595 (3) | 0.0455 (12) | |
H46A | −0.5556 | 0.3832 | −0.4918 | 0.055* | |
C47 | −0.6212 (3) | 0.3636 (3) | −0.6392 (4) | 0.0437 (13) | |
H47A | −0.6858 | 0.3463 | −0.6256 | 0.052* | |
C48 | −0.6069 (3) | 0.3668 (2) | −0.7383 (3) | 0.0438 (12) | |
H48A | −0.6610 | 0.3522 | −0.7929 | 0.053* | |
C49 | −0.5128 (3) | 0.3917 (3) | −0.7571 (3) | 0.0431 (11) | |
H49A | −0.5023 | 0.3950 | −0.8252 | 0.052* | |
C50 | −0.4325 (3) | 0.4120 (2) | −0.6768 (3) | 0.0328 (10) | |
H50A | −0.3676 | 0.4281 | −0.6911 | 0.039* | |
C51 | −0.2520 (3) | 0.5777 (2) | −0.5417 (3) | 0.0357 (11) | |
H51A | −0.2724 | 0.5748 | −0.6168 | 0.043* | |
H51B | −0.3154 | 0.5896 | −0.5149 | 0.043* | |
C52 | −0.1784 (3) | 0.6458 (2) | −0.5161 (4) | 0.0399 (12) | |
H52A | −0.1197 | 0.6391 | −0.5519 | 0.048* | |
H52B | −0.1501 | 0.6455 | −0.4420 | 0.048* | |
C53 | −0.2293 (3) | 0.7238 (3) | −0.5453 (4) | 0.0487 (13) | |
H53A | −0.2884 | 0.7304 | −0.5101 | 0.058* | |
H53B | −0.2569 | 0.7244 | −0.6196 | 0.058* | |
C54 | −0.1544 (4) | 0.7929 (3) | −0.5181 (4) | 0.0636 (15) | |
H54A | −0.1912 | 0.8418 | −0.5388 | 0.095* | |
H54B | −0.0963 | 0.7874 | −0.5538 | 0.095* | |
H54C | −0.1281 | 0.7936 | −0.4444 | 0.095* | |
C55 | 0.0386 (3) | 0.4994 (2) | −0.4233 (3) | 0.0260 (10) | |
C56 | 0.0506 (3) | 0.5132 (2) | −0.5224 (3) | 0.0335 (10) | |
H56A | −0.0089 | 0.5177 | −0.5750 | 0.040* | |
C57 | 0.1491 (3) | 0.5207 (2) | −0.5458 (4) | 0.0381 (11) | |
H57A | 0.1560 | 0.5296 | −0.6143 | 0.046* | |
C58 | 0.2367 (3) | 0.5152 (3) | −0.4702 (4) | 0.0417 (12) | |
H58A | 0.3036 | 0.5206 | −0.4865 | 0.050* | |
C59 | 0.2262 (3) | 0.5019 (3) | −0.3698 (4) | 0.0401 (12) | |
H59A | 0.2858 | 0.4979 | −0.3172 | 0.048* | |
C60 | 0.1274 (3) | 0.4943 (2) | −0.3476 (3) | 0.0337 (11) | |
H60A | 0.1204 | 0.4855 | −0.2791 | 0.040* | |
O1 | −0.26425 (16) | 0.38689 (15) | −0.19084 (19) | 0.0259 (6) | |
O2 | −0.22347 (17) | 0.43651 (15) | −0.34944 (19) | 0.0264 (6) | |
O3 | −0.11746 (17) | 0.39197 (15) | −0.04275 (18) | 0.0269 (6) | |
O4 | −0.36901 (17) | 0.42593 (16) | −0.49860 (19) | 0.0321 (6) | |
O5 | −0.43372 (17) | 0.33409 (16) | −0.1464 (2) | 0.0343 (7) | |
O6 | −0.05498 (18) | 0.49137 (15) | −0.3962 (2) | 0.0299 (7) | |
Sn1 | −0.287764 (17) | 0.352628 (13) | −0.05432 (2) | 0.02412 (7) | |
Sn2 | −0.364898 (18) | 0.395008 (14) | −0.33253 (2) | 0.02561 (7) | |
Sn3 | −0.122164 (18) | 0.427247 (13) | −0.20743 (2) | 0.02242 (7) | |
Sn4 | −0.198738 (18) | 0.465304 (14) | −0.48752 (2) | 0.02527 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.035 (2) | 0.024 (2) | 0.048 (3) | 0.0003 (19) | 0.010 (2) | −0.001 (2) |
C2 | 0.034 (2) | 0.036 (3) | 0.040 (3) | 0.0027 (19) | 0.015 (2) | 0.004 (2) |
C3 | 0.067 (3) | 0.028 (3) | 0.063 (4) | 0.008 (2) | 0.019 (3) | 0.004 (2) |
C4 | 0.107 (5) | 0.037 (3) | 0.133 (6) | 0.010 (3) | 0.057 (4) | 0.027 (3) |
C5 | 0.025 (2) | 0.021 (2) | 0.041 (3) | −0.0013 (17) | 0.012 (2) | −0.0022 (19) |
C6 | 0.024 (2) | 0.038 (3) | 0.030 (3) | −0.0039 (19) | 0.005 (2) | −0.003 (2) |
C7 | 0.043 (3) | 0.047 (3) | 0.038 (3) | −0.006 (2) | 0.020 (2) | −0.003 (2) |
C8 | 0.023 (2) | 0.041 (3) | 0.050 (3) | −0.005 (2) | 0.011 (2) | −0.004 (2) |
C9 | 0.022 (2) | 0.040 (3) | 0.041 (3) | −0.0005 (19) | 0.001 (2) | 0.001 (2) |
C10 | 0.027 (2) | 0.034 (3) | 0.029 (3) | −0.0044 (18) | 0.0008 (19) | 0.0017 (18) |
C11 | 0.040 (2) | 0.029 (3) | 0.040 (3) | −0.0001 (19) | 0.018 (2) | −0.0038 (19) |
C12 | 0.060 (3) | 0.047 (3) | 0.087 (5) | 0.008 (3) | 0.023 (3) | −0.006 (3) |
C13 | 0.073 (4) | 0.052 (4) | 0.246 (11) | −0.032 (3) | 0.058 (5) | −0.024 (5) |
C14 | 0.107 (6) | 0.086 (6) | 0.191 (9) | 0.006 (4) | 0.056 (6) | 0.003 (5) |
C15 | 0.025 (2) | 0.022 (2) | 0.028 (3) | 0.0015 (17) | 0.0025 (18) | −0.0045 (18) |
C16 | 0.028 (2) | 0.035 (2) | 0.023 (2) | −0.0008 (19) | 0.0041 (17) | 0.0067 (19) |
C17 | 0.025 (2) | 0.029 (2) | 0.038 (3) | 0.0038 (18) | −0.0011 (18) | 0.007 (2) |
C18 | 0.029 (2) | 0.030 (3) | 0.033 (3) | 0.0040 (18) | −0.0081 (18) | −0.0050 (19) |
C19 | 0.038 (2) | 0.042 (2) | 0.027 (2) | 0.001 (2) | 0.0046 (19) | 0.001 (2) |
C20 | 0.025 (2) | 0.038 (2) | 0.028 (3) | −0.0033 (19) | 0.0034 (18) | −0.001 (2) |
C21 | 0.100 (4) | 0.044 (3) | 0.049 (4) | −0.052 (3) | 0.039 (3) | −0.010 (3) |
C22 | 0.071 (6) | 0.030 (5) | 0.020 (4) | 0.003 (4) | −0.006 (4) | −0.008 (3) |
C23 | 0.190 (17) | 0.004 (5) | 0.026 (6) | 0.007 (8) | 0.036 (8) | 0.004 (4) |
C22' | 0.067 (8) | 0.027 (7) | 0.074 (10) | −0.013 (6) | 0.008 (7) | 0.006 (6) |
C23' | 0.084 (14) | 0.048 (14) | 0.18 (3) | −0.009 (10) | −0.030 (13) | −0.059 (14) |
C24 | 0.091 (5) | 0.118 (6) | 0.104 (6) | −0.027 (4) | 0.023 (4) | −0.044 (5) |
C25 | 0.029 (2) | 0.043 (3) | 0.056 (3) | 0.009 (2) | 0.011 (2) | 0.012 (2) |
C26 | 0.071 (4) | 0.069 (4) | 0.065 (4) | 0.012 (3) | 0.023 (3) | −0.003 (3) |
C27 | 0.076 (4) | 0.079 (4) | 0.079 (5) | 0.020 (3) | 0.018 (4) | −0.008 (4) |
C28 | 0.080 (4) | 0.086 (5) | 0.117 (6) | 0.013 (3) | 0.005 (4) | −0.023 (4) |
C31 | 0.025 (2) | 0.041 (3) | 0.033 (3) | 0.0082 (19) | 0.0067 (19) | 0.006 (2) |
C32 | 0.036 (2) | 0.018 (2) | 0.051 (3) | −0.0060 (18) | 0.017 (2) | −0.005 (2) |
C33 | 0.038 (3) | 0.023 (2) | 0.073 (4) | 0.0068 (19) | 0.010 (2) | −0.003 (2) |
C34 | 0.070 (3) | 0.029 (3) | 0.093 (5) | 0.004 (2) | 0.013 (3) | 0.003 (3) |
C35 | 0.029 (2) | 0.030 (3) | 0.039 (3) | 0.0002 (19) | −0.002 (2) | −0.009 (2) |
C36 | 0.119 (5) | 0.038 (3) | 0.071 (5) | 0.011 (3) | 0.002 (4) | −0.010 (3) |
C37 | 0.176 (7) | 0.031 (4) | 0.076 (5) | −0.011 (4) | 0.028 (5) | 0.000 (3) |
C38 | 0.150 (6) | 0.040 (3) | 0.093 (6) | −0.011 (4) | 0.049 (5) | −0.026 (3) |
C41 | 0.034 (2) | 0.035 (3) | 0.038 (3) | −0.0047 (18) | 0.014 (2) | −0.0049 (19) |
C42 | 0.092 (4) | 0.033 (3) | 0.047 (3) | −0.008 (3) | 0.035 (3) | −0.004 (2) |
C43 | 0.094 (4) | 0.037 (3) | 0.082 (5) | −0.002 (3) | 0.030 (4) | 0.002 (3) |
C44 | 0.254 (9) | 0.050 (4) | 0.046 (4) | −0.039 (5) | 0.035 (5) | −0.010 (3) |
C45 | 0.021 (2) | 0.035 (3) | 0.029 (3) | 0.0009 (18) | −0.0027 (18) | 0.0042 (19) |
C46 | 0.032 (2) | 0.073 (3) | 0.029 (3) | −0.010 (2) | 0.001 (2) | 0.002 (2) |
C47 | 0.026 (2) | 0.064 (3) | 0.038 (3) | −0.003 (2) | −0.002 (2) | 0.011 (2) |
C48 | 0.031 (2) | 0.059 (3) | 0.035 (3) | 0.005 (2) | −0.008 (2) | −0.006 (2) |
C49 | 0.041 (3) | 0.063 (3) | 0.024 (3) | 0.003 (2) | 0.0023 (19) | −0.002 (2) |
C50 | 0.031 (2) | 0.038 (3) | 0.028 (3) | 0.0002 (18) | 0.0016 (18) | 0.0004 (19) |
C51 | 0.032 (2) | 0.033 (3) | 0.038 (3) | 0.001 (2) | −0.003 (2) | 0.011 (2) |
C52 | 0.046 (3) | 0.025 (3) | 0.050 (3) | 0.002 (2) | 0.013 (2) | 0.001 (2) |
C53 | 0.056 (3) | 0.029 (3) | 0.062 (4) | 0.007 (2) | 0.013 (3) | 0.006 (2) |
C54 | 0.081 (4) | 0.032 (3) | 0.078 (4) | −0.008 (2) | 0.018 (3) | 0.008 (3) |
C55 | 0.027 (2) | 0.019 (2) | 0.032 (3) | −0.0015 (18) | 0.004 (2) | −0.0018 (19) |
C56 | 0.031 (2) | 0.033 (2) | 0.037 (3) | −0.0053 (19) | 0.006 (2) | −0.003 (2) |
C57 | 0.043 (3) | 0.033 (3) | 0.043 (3) | −0.007 (2) | 0.019 (2) | −0.009 (2) |
C58 | 0.037 (3) | 0.034 (3) | 0.059 (4) | −0.006 (2) | 0.021 (3) | −0.003 (2) |
C59 | 0.025 (2) | 0.034 (3) | 0.059 (4) | 0.003 (2) | 0.004 (2) | 0.002 (2) |
C60 | 0.031 (2) | 0.034 (3) | 0.038 (3) | −0.0001 (18) | 0.009 (2) | 0.005 (2) |
O1 | 0.0158 (12) | 0.0388 (16) | 0.0229 (15) | −0.0026 (12) | 0.0029 (11) | 0.0012 (12) |
O2 | 0.0240 (13) | 0.0335 (16) | 0.0212 (15) | −0.0040 (12) | 0.0030 (11) | 0.0043 (12) |
O3 | 0.0214 (14) | 0.0359 (15) | 0.0226 (16) | −0.0023 (13) | 0.0020 (12) | 0.0004 (13) |
O4 | 0.0267 (14) | 0.0485 (17) | 0.0197 (16) | −0.0072 (14) | 0.0013 (12) | 0.0037 (14) |
O5 | 0.0186 (14) | 0.053 (2) | 0.0334 (18) | −0.0035 (12) | 0.0089 (12) | −0.0020 (14) |
O6 | 0.0233 (15) | 0.0389 (17) | 0.0279 (17) | −0.0022 (12) | 0.0062 (12) | 0.0011 (12) |
Sn1 | 0.02384 (14) | 0.02722 (15) | 0.02162 (17) | −0.00115 (12) | 0.00519 (12) | −0.00018 (12) |
Sn2 | 0.01952 (14) | 0.03162 (16) | 0.02479 (18) | −0.00301 (11) | 0.00200 (12) | 0.00054 (13) |
Sn3 | 0.01873 (13) | 0.02237 (14) | 0.02574 (17) | −0.00052 (11) | 0.00325 (12) | −0.00092 (12) |
Sn4 | 0.02639 (15) | 0.02703 (15) | 0.02278 (17) | −0.00118 (12) | 0.00571 (12) | 0.00229 (13) |
C1—C2 | 1.519 (5) | C33—H33A | 0.9900 |
C1—H1A | 0.9900 | C33—H33B | 0.9900 |
C1—H1B | 0.9900 | C34—H34A | 0.9800 |
C2—C3 | 1.531 (6) | C34—H34B | 0.9800 |
C2—H2A | 0.9900 | C34—H34C | 0.9800 |
C2—H2B | 0.9900 | C35—C36 | 1.478 (6) |
C3—C4 | 1.479 (6) | C35—H35A | 0.9900 |
C3—H3A | 0.9900 | C35—H35B | 0.9900 |
C3—H3B | 0.9900 | C36—C37 | 1.571 (7) |
C4—H4A | 0.9800 | C36—H36A | 0.9900 |
C4—H4B | 0.9800 | C36—H36B | 0.9900 |
C4—H4C | 0.9800 | C37—C38 | 1.401 (7) |
C5—O5 | 1.360 (4) | C37—H37A | 0.9900 |
C5—C10 | 1.386 (5) | C37—H37B | 0.9900 |
C5—C6 | 1.393 (5) | C38—H38A | 0.9800 |
C6—C7 | 1.386 (5) | C38—H38B | 0.9800 |
C6—H6A | 0.9500 | C38—H38C | 0.9800 |
C7—C8 | 1.362 (6) | C41—C42 | 1.515 (6) |
C7—H7A | 0.9500 | C41—H41A | 0.9900 |
C8—C9 | 1.373 (6) | C41—H41B | 0.9900 |
C8—H8A | 0.9500 | C42—C43 | 1.506 (6) |
C9—C10 | 1.364 (5) | C42—H42A | 0.9900 |
C9—H9A | 0.9500 | C42—H42B | 0.9900 |
C10—H10A | 0.9500 | C43—C44 | 1.466 (8) |
C11—C12 | 1.544 (6) | C43—H43A | 0.9900 |
C11—H11A | 0.9900 | C43—H43B | 0.9900 |
C11—H11B | 0.9900 | C44—H44A | 0.9800 |
C12—C13 | 1.664 (8) | C44—H44B | 0.9800 |
C12—H12A | 0.9900 | C44—H44C | 0.9800 |
C12—H12B | 0.9900 | C45—O4 | 1.350 (4) |
C13—C14 | 1.356 (7) | C45—C50 | 1.371 (5) |
C13—H13A | 0.9900 | C45—C46 | 1.413 (5) |
C13—H13B | 0.9900 | C46—C47 | 1.376 (6) |
C14—H14A | 0.9800 | C46—H46A | 0.9500 |
C14—H14B | 0.9800 | C47—C48 | 1.376 (6) |
C14—H14C | 0.9800 | C47—H47A | 0.9500 |
C15—O3 | 1.348 (4) | C48—C49 | 1.376 (5) |
C15—C20 | 1.384 (5) | C48—H48A | 0.9500 |
C15—C16 | 1.394 (5) | C49—C50 | 1.397 (5) |
C16—C17 | 1.381 (5) | C49—H49A | 0.9500 |
C16—H16A | 0.9500 | C50—H50A | 0.9500 |
C17—C18 | 1.368 (5) | C51—C52 | 1.512 (5) |
C17—H17A | 0.9500 | C51—H51A | 0.9900 |
C18—C19 | 1.388 (5) | C51—H51B | 0.9900 |
C18—H18A | 0.9500 | C52—C53 | 1.513 (6) |
C19—C20 | 1.384 (5) | C52—H52A | 0.9900 |
C19—H19A | 0.9500 | C52—H52B | 0.9900 |
C20—H20A | 0.9500 | C53—C54 | 1.538 (6) |
C21—C22 | 1.334 (9) | C53—H53A | 0.9900 |
C21—C22' | 1.455 (11) | C53—H53B | 0.9900 |
C21—H21A | 0.9900 | C54—H54A | 0.9800 |
C21—H21B | 0.9900 | C54—H54B | 0.9800 |
C22—C23 | 1.580 (14) | C54—H54C | 0.9800 |
C22—H22A | 0.9900 | C55—O6 | 1.354 (4) |
C22—H22B | 0.9900 | C55—C56 | 1.386 (5) |
C23—C24 | 1.357 (14) | C55—C60 | 1.394 (5) |
C23—H23A | 0.9900 | C56—C57 | 1.396 (5) |
C23—H23B | 0.9900 | C56—H56A | 0.9500 |
C22'—C23' | 1.60 (3) | C57—C58 | 1.382 (6) |
C22'—H22C | 0.9900 | C57—H57A | 0.9500 |
C22'—H22D | 0.9900 | C58—C59 | 1.395 (6) |
C23'—C24 | 1.57 (3) | C58—H58A | 0.9500 |
C23'—H23C | 0.9900 | C59—C60 | 1.393 (5) |
C23'—H23D | 0.9900 | C59—H59A | 0.9500 |
C24—H24A | 0.9800 | C60—H60A | 0.9500 |
C24—H24B | 0.9800 | Sn1—C1 | 2.119 (4) |
C24—H24C | 0.9800 | Sn1—C11 | 2.127 (4) |
C25—C26 | 1.484 (6) | Sn1—O1 | 1.999 (2) |
C25—H25A | 0.9900 | Sn1—O3 | 2.315 (2) |
C25—H25B | 0.9900 | Sn1—O5 | 2.096 (2) |
C26—C27 | 1.587 (7) | Sn2—C21 | 2.102 (5) |
C26—H26A | 0.9900 | Sn2—C25 | 2.134 (4) |
C26—H26B | 0.9900 | Sn2—O1 | 2.098 (2) |
C27—C28 | 1.453 (8) | Sn2—O2 | 2.043 (2) |
C27—H27A | 0.9900 | Sn2—O4 | 2.275 (2) |
C27—H27B | 0.9900 | Sn3—C31 | 2.133 (4) |
C28—H28A | 0.9800 | Sn3—C35 | 2.138 (4) |
C28—H28B | 0.9800 | Sn3—O1 | 2.043 (2) |
C28—H28C | 0.9800 | Sn3—O2 | 2.107 (2) |
C31—C32 | 1.487 (5) | Sn3—O3 | 2.274 (2) |
C31—H31A | 0.9900 | Sn4—C41 | 2.140 (4) |
C31—H31B | 0.9900 | Sn4—C51 | 2.130 (4) |
C32—C33 | 1.503 (5) | Sn4—O2 | 1.998 (2) |
C32—H32A | 0.9900 | Sn4—O4 | 2.315 (2) |
C32—H32B | 0.9900 | Sn4—O6 | 2.092 (2) |
C33—C34 | 1.529 (6) | ||
C2—C1—Sn1 | 119.6 (3) | H33A—C33—H33B | 107.8 |
C2—C1—H1A | 107.4 | C33—C34—H34A | 109.5 |
Sn1—C1—H1A | 107.4 | C33—C34—H34B | 109.5 |
C2—C1—H1B | 107.4 | H34A—C34—H34B | 109.5 |
Sn1—C1—H1B | 107.4 | C33—C34—H34C | 109.5 |
H1A—C1—H1B | 106.9 | H34A—C34—H34C | 109.5 |
C1—C2—C3 | 113.5 (3) | H34B—C34—H34C | 109.5 |
C1—C2—H2A | 108.9 | C36—C35—Sn3 | 113.6 (3) |
C3—C2—H2A | 108.9 | C36—C35—H35A | 108.8 |
C1—C2—H2B | 108.9 | Sn3—C35—H35A | 108.8 |
C3—C2—H2B | 108.9 | C36—C35—H35B | 108.8 |
H2A—C2—H2B | 107.7 | Sn3—C35—H35B | 108.8 |
C4—C3—C2 | 115.3 (4) | H35A—C35—H35B | 107.7 |
C4—C3—H3A | 108.4 | C35—C36—C37 | 111.9 (5) |
C2—C3—H3A | 108.4 | C35—C36—H36A | 109.2 |
C4—C3—H3B | 108.4 | C37—C36—H36A | 109.2 |
C2—C3—H3B | 108.4 | C35—C36—H36B | 109.2 |
H3A—C3—H3B | 107.5 | C37—C36—H36B | 109.2 |
C3—C4—H4A | 109.5 | H36A—C36—H36B | 107.9 |
C3—C4—H4B | 109.5 | C38—C37—C36 | 113.1 (5) |
H4A—C4—H4B | 109.5 | C38—C37—H37A | 109.0 |
C3—C4—H4C | 109.5 | C36—C37—H37A | 109.0 |
H4A—C4—H4C | 109.5 | C38—C37—H37B | 109.0 |
H4B—C4—H4C | 109.5 | C36—C37—H37B | 109.0 |
O5—C5—C10 | 119.0 (4) | H37A—C37—H37B | 107.8 |
O5—C5—C6 | 122.1 (4) | C37—C38—H38A | 109.5 |
C10—C5—C6 | 118.9 (3) | C37—C38—H38B | 109.5 |
C7—C6—C5 | 119.2 (4) | H38A—C38—H38B | 109.5 |
C7—C6—H6A | 120.4 | C37—C38—H38C | 109.5 |
C5—C6—H6A | 120.4 | H38A—C38—H38C | 109.5 |
C8—C7—C6 | 121.0 (4) | H38B—C38—H38C | 109.5 |
C8—C7—H7A | 119.5 | C42—C41—Sn4 | 115.0 (3) |
C6—C7—H7A | 119.5 | C42—C41—H41A | 108.5 |
C7—C8—C9 | 119.7 (4) | Sn4—C41—H41A | 108.5 |
C7—C8—H8A | 120.1 | C42—C41—H41B | 108.5 |
C9—C8—H8A | 120.1 | Sn4—C41—H41B | 108.5 |
C10—C9—C8 | 120.4 (4) | H41A—C41—H41B | 107.5 |
C10—C9—H9A | 119.8 | C43—C42—C41 | 115.3 (4) |
C8—C9—H9A | 119.8 | C43—C42—H42A | 108.4 |
C9—C10—C5 | 120.7 (4) | C41—C42—H42A | 108.4 |
C9—C10—H10A | 119.6 | C43—C42—H42B | 108.4 |
C5—C10—H10A | 119.6 | C41—C42—H42B | 108.4 |
C12—C11—Sn1 | 115.4 (3) | H42A—C42—H42B | 107.5 |
C12—C11—H11A | 108.4 | C44—C43—C42 | 112.4 (5) |
Sn1—C11—H11A | 108.4 | C44—C43—H43A | 109.1 |
C12—C11—H11B | 108.4 | C42—C43—H43A | 109.1 |
Sn1—C11—H11B | 108.4 | C44—C43—H43B | 109.1 |
H11A—C11—H11B | 107.5 | C42—C43—H43B | 109.1 |
C11—C12—C13 | 110.7 (4) | H43A—C43—H43B | 107.9 |
C11—C12—H12A | 109.5 | C43—C44—H44A | 109.5 |
C13—C12—H12A | 109.5 | C43—C44—H44B | 109.5 |
C11—C12—H12B | 109.5 | H44A—C44—H44B | 109.5 |
C13—C12—H12B | 109.5 | C43—C44—H44C | 109.5 |
H12A—C12—H12B | 108.1 | H44A—C44—H44C | 109.5 |
C14—C13—C12 | 115.0 (7) | H44B—C44—H44C | 109.5 |
C14—C13—H13A | 108.5 | O4—C45—C50 | 122.2 (3) |
C12—C13—H13A | 108.5 | O4—C45—C46 | 119.7 (4) |
C14—C13—H13B | 108.5 | C50—C45—C46 | 118.0 (4) |
C12—C13—H13B | 108.5 | C47—C46—C45 | 120.4 (4) |
H13A—C13—H13B | 107.5 | C47—C46—H46A | 119.8 |
C13—C14—H14A | 109.5 | C45—C46—H46A | 119.8 |
C13—C14—H14B | 109.5 | C48—C47—C46 | 121.2 (4) |
H14A—C14—H14B | 109.5 | C48—C47—H47A | 119.4 |
C13—C14—H14C | 109.5 | C46—C47—H47A | 119.4 |
H14A—C14—H14C | 109.5 | C47—C48—C49 | 118.8 (4) |
H14B—C14—H14C | 109.5 | C47—C48—H48A | 120.6 |
O3—C15—C20 | 121.8 (3) | C49—C48—H48A | 120.6 |
O3—C15—C16 | 121.2 (3) | C48—C49—C50 | 120.7 (4) |
C20—C15—C16 | 117.0 (3) | C48—C49—H49A | 119.7 |
C17—C16—C15 | 121.1 (4) | C50—C49—H49A | 119.7 |
C17—C16—H16A | 119.4 | C45—C50—C49 | 120.9 (3) |
C15—C16—H16A | 119.4 | C45—C50—H50A | 119.5 |
C18—C17—C16 | 120.7 (3) | C49—C50—H50A | 119.5 |
C18—C17—H17A | 119.6 | C52—C51—Sn4 | 117.9 (3) |
C16—C17—H17A | 119.6 | C52—C51—H51A | 107.8 |
C17—C18—C19 | 119.6 (4) | Sn4—C51—H51A | 107.8 |
C17—C18—H18A | 120.2 | C52—C51—H51B | 107.8 |
C19—C18—H18A | 120.2 | Sn4—C51—H51B | 107.8 |
C20—C19—C18 | 119.1 (4) | H51A—C51—H51B | 107.2 |
C20—C19—H19A | 120.4 | C51—C52—C53 | 113.1 (4) |
C18—C19—H19A | 120.4 | C51—C52—H52A | 109.0 |
C19—C20—C15 | 122.4 (3) | C53—C52—H52A | 109.0 |
C19—C20—H20A | 118.8 | C51—C52—H52B | 109.0 |
C15—C20—H20A | 118.8 | C53—C52—H52B | 109.0 |
C22—C21—C22' | 60.5 (6) | H52A—C52—H52B | 107.8 |
C22—C21—Sn2 | 124.0 (5) | C52—C53—C54 | 112.9 (4) |
C22'—C21—Sn2 | 135.5 (6) | C52—C53—H53A | 109.0 |
C22—C21—H21A | 106.3 | C54—C53—H53A | 109.0 |
C22'—C21—H21A | 46.0 | C52—C53—H53B | 109.0 |
Sn2—C21—H21A | 106.3 | C54—C53—H53B | 109.0 |
C22—C21—H21B | 106.3 | H53A—C53—H53B | 107.8 |
C22'—C21—H21B | 114.4 | C53—C54—H54A | 109.5 |
Sn2—C21—H21B | 106.3 | C53—C54—H54B | 109.5 |
H21A—C21—H21B | 106.4 | H54A—C54—H54B | 109.5 |
C21—C22—C23 | 111.7 (7) | C53—C54—H54C | 109.5 |
C21—C22—H22A | 109.3 | H54A—C54—H54C | 109.5 |
C23—C22—H22A | 109.3 | H54B—C54—H54C | 109.5 |
C21—C22—H22B | 109.3 | O6—C55—C56 | 123.3 (4) |
C23—C22—H22B | 109.3 | O6—C55—C60 | 118.5 (4) |
H22A—C22—H22B | 107.9 | C56—C55—C60 | 118.2 (3) |
C24—C23—C22 | 106.3 (10) | C55—C56—C57 | 120.8 (4) |
C24—C23—H23A | 110.5 | C55—C56—H56A | 119.6 |
C22—C23—H23A | 110.5 | C57—C56—H56A | 119.6 |
C24—C23—H23B | 110.5 | C58—C57—C56 | 120.5 (4) |
C22—C23—H23B | 110.5 | C58—C57—H57A | 119.8 |
H23A—C23—H23B | 108.7 | C56—C57—H57A | 119.8 |
C21—C22'—C23' | 132.5 (13) | C57—C58—C59 | 119.6 (4) |
C21—C22'—H22C | 104.1 | C57—C58—H58A | 120.2 |
C23'—C22'—H22C | 104.1 | C59—C58—H58A | 120.2 |
C21—C22'—H22D | 104.1 | C60—C59—C58 | 119.3 (4) |
C23'—C22'—H22D | 104.1 | C60—C59—H59A | 120.4 |
H22C—C22'—H22D | 105.5 | C58—C59—H59A | 120.4 |
C24—C23'—C22' | 117.2 (13) | C59—C60—C55 | 121.6 (4) |
C24—C23'—H23C | 108.0 | C59—C60—H60A | 119.2 |
C22'—C23'—H23C | 108.0 | C55—C60—H60A | 119.2 |
C24—C23'—H23D | 108.0 | Sn1—O1—Sn3 | 120.25 (12) |
C22'—C23'—H23D | 108.0 | Sn1—O1—Sn2 | 131.61 (11) |
H23C—C23'—H23D | 107.3 | Sn3—O1—Sn2 | 108.08 (11) |
C23—C24—C23' | 27.9 (10) | Sn4—O2—Sn2 | 120.09 (12) |
C23—C24—H24A | 109.5 | Sn4—O2—Sn3 | 131.74 (11) |
C23'—C24—H24A | 92.3 | Sn2—O2—Sn3 | 107.75 (11) |
C23—C24—H24B | 109.5 | C15—O3—Sn3 | 128.4 (2) |
C23'—C24—H24B | 96.3 | C15—O3—Sn1 | 131.7 (2) |
H24A—C24—H24B | 109.5 | Sn3—O3—Sn1 | 99.60 (9) |
C23—C24—H24C | 109.5 | C45—O4—Sn2 | 126.2 (2) |
C23'—C24—H24C | 137.2 | C45—O4—Sn4 | 133.1 (2) |
H24A—C24—H24C | 109.5 | Sn2—O4—Sn4 | 99.44 (9) |
H24B—C24—H24C | 109.5 | C5—O5—Sn1 | 132.2 (3) |
C26—C25—Sn2 | 116.3 (3) | C55—O6—Sn4 | 129.1 (3) |
C26—C25—H25A | 108.2 | O1—Sn1—O5 | 78.00 (10) |
Sn2—C25—H25A | 108.2 | O1—Sn1—C1 | 113.85 (14) |
C26—C25—H25B | 108.2 | O5—Sn1—C1 | 103.18 (13) |
Sn2—C25—H25B | 108.2 | O1—Sn1—C11 | 116.19 (13) |
H25A—C25—H25B | 107.4 | O5—Sn1—C11 | 99.28 (13) |
C25—C26—C27 | 115.5 (4) | C1—Sn1—C11 | 128.22 (17) |
C25—C26—H26A | 108.4 | O1—Sn1—O3 | 70.01 (9) |
C27—C26—H26A | 108.4 | O5—Sn1—O3 | 148.00 (9) |
C25—C26—H26B | 108.4 | C1—Sn1—O3 | 89.25 (12) |
C27—C26—H26B | 108.4 | C11—Sn1—O3 | 95.57 (12) |
H26A—C26—H26B | 107.5 | O2—Sn2—O1 | 72.17 (9) |
C28—C27—C26 | 112.6 (5) | O2—Sn2—C21 | 114.97 (15) |
C28—C27—H27A | 109.1 | O1—Sn2—C21 | 101.10 (17) |
C26—C27—H27A | 109.1 | O2—Sn2—C25 | 109.63 (13) |
C28—C27—H27B | 109.1 | O1—Sn2—C25 | 100.05 (15) |
C26—C27—H27B | 109.1 | C21—Sn2—C25 | 134.59 (18) |
H27A—C27—H27B | 107.8 | O2—Sn2—O4 | 70.26 (9) |
C27—C28—H28A | 109.5 | O1—Sn2—O4 | 142.25 (9) |
C27—C28—H28B | 109.5 | C21—Sn2—O4 | 91.48 (15) |
H28A—C28—H28B | 109.5 | C25—Sn2—O4 | 95.70 (14) |
C27—C28—H28C | 109.5 | O1—Sn3—O2 | 71.99 (9) |
H28A—C28—H28C | 109.5 | O1—Sn3—C31 | 111.92 (12) |
H28B—C28—H28C | 109.5 | O2—Sn3—C31 | 99.28 (13) |
C32—C31—Sn3 | 116.6 (2) | O1—Sn3—C35 | 117.07 (13) |
C32—C31—H31A | 108.1 | O2—Sn3—C35 | 102.75 (14) |
Sn3—C31—H31A | 108.1 | C31—Sn3—C35 | 130.35 (15) |
C32—C31—H31B | 108.1 | O1—Sn3—O3 | 70.13 (9) |
Sn3—C31—H31B | 108.1 | O2—Sn3—O3 | 142.08 (8) |
H31A—C31—H31B | 107.3 | C31—Sn3—O3 | 96.25 (13) |
C31—C32—C33 | 114.5 (3) | C35—Sn3—O3 | 92.83 (14) |
C31—C32—H32A | 108.6 | O2—Sn4—O6 | 78.58 (9) |
C33—C32—H32A | 108.6 | O2—Sn4—C51 | 115.92 (14) |
C31—C32—H32B | 108.6 | O6—Sn4—C51 | 101.91 (13) |
C33—C32—H32B | 108.6 | O2—Sn4—C41 | 113.83 (13) |
H32A—C32—H32B | 107.6 | O6—Sn4—C41 | 99.26 (13) |
C32—C33—C34 | 112.9 (4) | C51—Sn4—C41 | 128.69 (17) |
C32—C33—H33A | 109.0 | O2—Sn4—O4 | 70.14 (9) |
C34—C33—H33A | 109.0 | O6—Sn4—O4 | 148.59 (9) |
C32—C33—H33B | 109.0 | C51—Sn4—O4 | 89.52 (12) |
C34—C33—H33B | 109.0 | C41—Sn4—O4 | 95.90 (12) |
Sn1—C1—C2—C3 | 177.4 (3) | Sn3—O2—Sn2—O1 | 0.56 (12) |
C1—C2—C3—C4 | −176.2 (5) | Sn4—O2—Sn2—C21 | 79.7 (2) |
O5—C5—C6—C7 | −178.9 (4) | Sn3—O2—Sn2—C21 | −93.65 (19) |
C10—C5—C6—C7 | 0.4 (6) | Sn4—O2—Sn2—C25 | −91.47 (19) |
C5—C6—C7—C8 | −1.2 (6) | Sn3—O2—Sn2—C25 | 95.14 (17) |
C6—C7—C8—C9 | 1.5 (7) | Sn4—O2—Sn2—O4 | −2.39 (13) |
C7—C8—C9—C10 | −0.9 (7) | Sn3—O2—Sn2—O4 | −175.78 (13) |
C8—C9—C10—C5 | 0.1 (6) | Sn1—O1—Sn2—O2 | 176.73 (17) |
O5—C5—C10—C9 | 179.4 (4) | Sn3—O1—Sn2—O2 | −0.57 (12) |
C6—C5—C10—C9 | 0.2 (6) | Sn1—O1—Sn2—C21 | −70.4 (2) |
Sn1—C11—C12—C13 | −168.6 (4) | Sn3—O1—Sn2—C21 | 112.30 (16) |
C11—C12—C13—C14 | −60.0 (8) | Sn1—O1—Sn2—C25 | 69.19 (19) |
O3—C15—C16—C17 | −179.6 (4) | Sn3—O1—Sn2—C25 | −108.11 (15) |
C20—C15—C16—C17 | 1.4 (6) | Sn1—O1—Sn2—O4 | −177.63 (13) |
C15—C16—C17—C18 | −1.9 (6) | Sn3—O1—Sn2—O4 | 5.1 (2) |
C16—C17—C18—C19 | 1.2 (6) | C22—C21—Sn2—O2 | 73.0 (6) |
C17—C18—C19—C20 | 0.0 (6) | C22'—C21—Sn2—O2 | 153.8 (9) |
C18—C19—C20—C15 | −0.5 (6) | C22—C21—Sn2—O1 | −2.4 (6) |
O3—C15—C20—C19 | −179.3 (4) | C22'—C21—Sn2—O1 | 78.4 (9) |
C16—C15—C20—C19 | −0.2 (6) | C22—C21—Sn2—C25 | −118.7 (6) |
C22'—C21—C22—C23 | 41.6 (9) | C22'—C21—Sn2—C25 | −37.9 (10) |
Sn2—C21—C22—C23 | 169.0 (6) | C22—C21—Sn2—O4 | 141.9 (6) |
C21—C22—C23—C24 | −177.8 (8) | C22'—C21—Sn2—O4 | −137.4 (9) |
C22—C21—C22'—C23' | −49.2 (17) | C26—C25—Sn2—O2 | 37.5 (4) |
Sn2—C21—C22'—C23' | −159.1 (15) | C26—C25—Sn2—O1 | 112.1 (4) |
C21—C22'—C23'—C24 | 60 (3) | C26—C25—Sn2—C21 | −131.3 (4) |
C22—C23—C24—C23' | 131 (3) | C26—C25—Sn2—O4 | −33.5 (4) |
C22'—C23'—C24—C23 | −48.3 (19) | C45—O4—Sn2—O2 | 170.5 (3) |
Sn2—C25—C26—C27 | −175.2 (4) | Sn4—O4—Sn2—O2 | 1.81 (10) |
C25—C26—C27—C28 | 66.2 (7) | C45—O4—Sn2—O1 | 164.8 (3) |
Sn3—C31—C32—C33 | 170.7 (3) | Sn4—O4—Sn2—O1 | −3.9 (2) |
C31—C32—C33—C34 | 178.9 (4) | C45—O4—Sn2—C21 | 54.5 (3) |
Sn3—C35—C36—C37 | −173.0 (4) | Sn4—O4—Sn2—C21 | −114.25 (17) |
C35—C36—C37—C38 | −63.5 (8) | C45—O4—Sn2—C25 | −80.6 (3) |
Sn4—C41—C42—C43 | −171.9 (4) | Sn4—O4—Sn2—C25 | 110.65 (14) |
C41—C42—C43—C44 | −67.0 (7) | Sn1—O1—Sn3—O2 | −177.11 (14) |
O4—C45—C46—C47 | −176.5 (4) | Sn2—O1—Sn3—O2 | 0.56 (12) |
C50—C45—C46—C47 | 1.1 (6) | Sn1—O1—Sn3—C31 | 89.91 (18) |
C45—C46—C47—C48 | −1.3 (7) | Sn2—O1—Sn3—C31 | −92.42 (16) |
C46—C47—C48—C49 | 0.2 (7) | Sn1—O1—Sn3—C35 | −81.69 (19) |
C47—C48—C49—C50 | 1.1 (7) | Sn2—O1—Sn3—C35 | 95.98 (17) |
O4—C45—C50—C49 | 177.7 (4) | Sn1—O1—Sn3—O3 | 1.09 (13) |
C46—C45—C50—C49 | 0.1 (6) | Sn2—O1—Sn3—O3 | 178.76 (14) |
C48—C49—C50—C45 | −1.2 (6) | Sn4—O2—Sn3—O1 | −172.90 (17) |
Sn4—C51—C52—C53 | −171.8 (3) | Sn2—O2—Sn3—O1 | −0.57 (12) |
C51—C52—C53—C54 | 179.4 (4) | Sn4—O2—Sn3—C31 | −62.75 (19) |
O6—C55—C56—C57 | −179.8 (4) | Sn2—O2—Sn3—C31 | 109.58 (14) |
C60—C55—C56—C57 | 1.0 (6) | Sn4—O2—Sn3—C35 | 72.5 (2) |
C55—C56—C57—C58 | −0.7 (6) | Sn2—O2—Sn3—C35 | −115.22 (14) |
C56—C57—C58—C59 | 0.2 (6) | Sn4—O2—Sn3—O3 | −175.65 (13) |
C57—C58—C59—C60 | −0.1 (6) | Sn2—O2—Sn3—O3 | −3.3 (2) |
C58—C59—C60—C55 | 0.4 (7) | C32—C31—Sn3—O1 | −32.1 (3) |
O6—C55—C60—C59 | 179.9 (4) | C32—C31—Sn3—O2 | −106.4 (3) |
C56—C55—C60—C59 | −0.8 (6) | C32—C31—Sn3—C35 | 138.0 (3) |
C20—C15—O3—Sn3 | 169.6 (3) | C32—C31—Sn3—O3 | 38.9 (3) |
C16—C15—O3—Sn3 | −9.4 (5) | C36—C35—Sn3—O1 | −54.2 (4) |
C20—C15—O3—Sn1 | −2.2 (5) | C36—C35—Sn3—O2 | 21.9 (4) |
C16—C15—O3—Sn1 | 178.8 (3) | C36—C35—Sn3—C31 | 136.0 (4) |
C50—C45—O4—Sn2 | −163.3 (3) | C36—C35—Sn3—O3 | −123.3 (4) |
C46—C45—O4—Sn2 | 14.2 (5) | C15—O3—Sn3—O1 | −174.6 (3) |
C50—C45—O4—Sn4 | 1.3 (6) | Sn1—O3—Sn3—O1 | −0.82 (10) |
C46—C45—O4—Sn4 | 178.9 (3) | C15—O3—Sn3—O2 | −171.8 (3) |
C10—C5—O5—Sn1 | 162.8 (3) | Sn1—O3—Sn3—O2 | 2.0 (2) |
C6—C5—O5—Sn1 | −17.9 (5) | C15—O3—Sn3—C31 | 74.3 (3) |
C56—C55—O6—Sn4 | 19.2 (5) | Sn1—O3—Sn3—C31 | −111.90 (13) |
C60—C55—O6—Sn4 | −161.6 (3) | C15—O3—Sn3—C35 | −56.8 (3) |
Sn3—O1—Sn1—O5 | 179.81 (16) | Sn1—O3—Sn3—C35 | 116.99 (13) |
Sn2—O1—Sn1—O5 | 2.77 (16) | Sn2—O2—Sn4—O6 | 179.47 (15) |
Sn3—O1—Sn1—C1 | −80.93 (18) | Sn3—O2—Sn4—O6 | −8.97 (16) |
Sn2—O1—Sn1—C1 | 102.0 (2) | Sn2—O2—Sn4—C51 | 81.66 (18) |
Sn3—O1—Sn1—C11 | 85.27 (17) | Sn3—O2—Sn4—C51 | −106.79 (19) |
Sn2—O1—Sn1—C11 | −91.8 (2) | Sn2—O2—Sn4—C41 | −85.35 (17) |
Sn3—O1—Sn1—O3 | −1.07 (12) | Sn3—O2—Sn4—C41 | 86.2 (2) |
Sn2—O1—Sn1—O3 | −178.11 (19) | Sn2—O2—Sn4—O4 | 2.35 (13) |
C5—O5—Sn1—O1 | −161.4 (3) | Sn3—O2—Sn4—O4 | 173.91 (19) |
C5—O5—Sn1—C1 | 86.6 (3) | C55—O6—Sn4—O2 | 159.9 (3) |
C5—O5—Sn1—C11 | −46.4 (3) | C55—O6—Sn4—C51 | −85.7 (3) |
C5—O5—Sn1—O3 | −163.0 (3) | C55—O6—Sn4—C41 | 47.3 (3) |
C2—C1—Sn1—O1 | −122.8 (3) | C55—O6—Sn4—O4 | 165.1 (3) |
C2—C1—Sn1—O5 | −40.3 (4) | C52—C51—Sn4—O2 | 89.1 (3) |
C2—C1—Sn1—C11 | 73.0 (4) | C52—C51—Sn4—O6 | 6.2 (3) |
C2—C1—Sn1—O3 | 169.5 (3) | C52—C51—Sn4—C41 | −106.1 (3) |
C12—C11—Sn1—O1 | −34.9 (4) | C52—C51—Sn4—O4 | 156.7 (3) |
C12—C11—Sn1—O5 | −116.0 (3) | C42—C41—Sn4—O2 | 29.3 (4) |
C12—C11—Sn1—C1 | 129.0 (3) | C42—C41—Sn4—O6 | 110.9 (3) |
C12—C11—Sn1—O3 | 35.6 (3) | C42—C41—Sn4—C51 | −135.7 (3) |
C15—O3—Sn1—O1 | 174.3 (3) | C42—C41—Sn4—O4 | −41.5 (3) |
Sn3—O3—Sn1—O1 | 0.84 (10) | C45—O4—Sn4—O2 | −169.4 (3) |
C15—O3—Sn1—O5 | 175.9 (3) | Sn2—O4—Sn4—O2 | −1.85 (10) |
Sn3—O3—Sn1—O5 | 2.5 (2) | C45—O4—Sn4—O6 | −174.8 (3) |
C15—O3—Sn1—C1 | −69.9 (3) | Sn2—O4—Sn4—O6 | −7.3 (2) |
Sn3—O3—Sn1—C1 | 116.63 (15) | C45—O4—Sn4—C51 | 72.7 (4) |
C15—O3—Sn1—C11 | 58.4 (3) | Sn2—O4—Sn4—C51 | −119.74 (14) |
Sn3—O3—Sn1—C11 | −115.03 (14) | C45—O4—Sn4—C41 | −56.1 (3) |
Sn4—O2—Sn2—O1 | 173.95 (14) | Sn2—O4—Sn4—C41 | 111.39 (14) |