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The structure of the title compound, [Sn4(C7H7)8(C7HF4O2)4O2], features a central Sn2O2 unit with two additional Sn atoms linked by the μ3-oxo atoms. Two pairs of Sn atoms are bridged by two bidentate 2,3,4,5-tetra­fluoro­benzoate ligands. Two of the Sn atoms are also each coordinated by a monodentate 2,3,4,5-tetra­fluoro­benzoate ligand. The geometry around each five-coordinated Sn center is distorted trigonal bipyramidal.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806051397/hy2028sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806051397/hy2028Isup2.hkl
Contains datablock I

CCDC reference: 633891

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.040
  • wR factor = 0.096
  • Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 200 Deg. PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.04 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for F9 - C73 .. 6.93 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C25 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C32 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C39 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C23 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C30 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C37 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C51 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C83 PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C23 -C28 1.36 Ang. PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C30 -C35 1.36 Ang. PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 15 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 13 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

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

(I) top
Crystal data top
C84H60F16O10Sn4Z = 2
Mr = 2008.08F(000) = 1976
Triclinic, P1Dx = 1.720 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 11.9014 (9) ÅCell parameters from 7092 reflections
b = 12.122 (1) Åθ = 2.3–25.7°
c = 29.070 (2) ŵ = 1.37 mm1
α = 99.171 (2)°T = 295 K
β = 91.623 (2)°Block, colorless
γ = 109.922 (2)°0.27 × 0.13 × 0.08 mm
V = 3877.2 (5) Å3
Data collection top
Bruker 1000 CCD area detector
diffractometer
14288 independent reflections
Radiation source: fine-focus sealed tube9736 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.031
φ and ω scansθmax = 25.5°, θmin = 1.4°
Absorption correction: multi-scan
SADABS (Sheldrick, 1996)
h = 1414
Tmin = 0.708, Tmax = 0.898k = 1414
29322 measured reflectionsl = 3535
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)] = 0.040Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.096H-atom parameters constrained
S = 1.00 w = 1/[σ2(Fo2) + (0.041P)2 + 0.1235P]
where P = (Fo2 + 2Fc2)/3
14288 reflections(Δ/σ)max = 0.002
1027 parametersΔρmax = 0.72 e Å3
1632 restraintsΔρmin = 0.64 e Å3
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*/Ueq
Sn10.17251 (3)0.91428 (3)0.686589 (10)0.03794 (9)
Sn20.37089 (3)1.23796 (3)0.711324 (10)0.04049 (9)
Sn30.29903 (3)1.03004 (3)0.794951 (10)0.03853 (9)
Sn40.10001 (3)0.71028 (3)0.772533 (10)0.04047 (9)
F10.0924 (3)0.8919 (3)0.53375 (10)0.0803 (9)
F20.0718 (3)0.9251 (3)0.44655 (11)0.1013 (12)
F30.1897 (4)1.1370 (4)0.42226 (11)0.1222 (14)
F40.3332 (4)1.3187 (4)0.48727 (13)0.1346 (16)
F50.4791 (3)1.2250 (3)0.87171 (10)0.0870 (10)
F60.5544 (3)1.3120 (3)0.96108 (11)0.1032 (12)
F70.6326 (3)1.5473 (3)0.99348 (10)0.0979 (11)
F80.6343 (4)1.6990 (3)0.93557 (12)0.1378 (18)
F90.0349 (3)0.6976 (3)0.60773 (10)0.0865 (10)
F100.0604 (3)0.6087 (3)0.52208 (10)0.0929 (11)
F110.1902 (3)0.3754 (3)0.49676 (11)0.1106 (13)
F120.2288 (3)0.2308 (3)0.56093 (13)0.1110 (13)
F130.3960 (3)1.0591 (3)0.94366 (10)0.0914 (11)
F140.4076 (4)1.0403 (3)1.03267 (11)0.1143 (14)
F150.2641 (4)0.8447 (3)1.06282 (10)0.1134 (13)
F160.1061 (4)0.6649 (3)1.00158 (11)0.1219 (16)
O10.3221 (3)1.1651 (3)0.63443 (10)0.0596 (9)
O20.1703 (3)0.9928 (3)0.62270 (10)0.0554 (9)
O30.4188 (3)1.2699 (3)0.78690 (10)0.0508 (8)
O40.5006 (4)1.4572 (3)0.77816 (12)0.0753 (11)
O50.2773 (2)1.0747 (2)0.72494 (9)0.0396 (7)
O60.1832 (2)0.8746 (2)0.75681 (9)0.0403 (7)
O70.0611 (3)0.6656 (3)0.69680 (9)0.0483 (8)
O80.0228 (3)0.4825 (3)0.71039 (11)0.0660 (10)
O90.1391 (3)0.7956 (3)0.84817 (10)0.0535 (8)
O100.3093 (3)0.9508 (3)0.85664 (10)0.0524 (8)
C10.5514 (4)1.2716 (4)0.69374 (17)0.0569 (13)
H1A0.60401.29160.72230.068*
H1B0.55671.19950.67550.068*
C20.5937 (4)1.3714 (5)0.66634 (18)0.0579 (13)
C30.5746 (5)1.3475 (6)0.6180 (2)0.0755 (16)
H30.53881.26940.60220.091*
C40.6095 (6)1.4419 (7)0.5929 (2)0.097 (2)
H40.59511.42700.56050.116*
C50.6644 (6)1.5551 (7)0.6165 (3)0.099 (2)
H50.68771.61740.59980.118*
C60.6860 (5)1.5796 (6)0.6634 (3)0.093 (2)
H60.72441.65780.67870.112*
C70.6506 (5)1.4875 (5)0.6889 (2)0.0732 (16)
H70.66551.50430.72130.088*
C80.2529 (5)1.3361 (4)0.71068 (16)0.0571 (13)
H8A0.17091.28110.70880.069*
H8B0.26781.39160.74010.069*
C90.2648 (5)1.4037 (5)0.67163 (18)0.0576 (13)
C100.1824 (5)1.3631 (5)0.6326 (2)0.0742 (16)
H100.11741.29260.63110.089*
C110.1950 (7)1.4253 (7)0.5957 (2)0.095 (2)
H110.13831.39790.57000.114*
C120.2916 (8)1.5273 (8)0.5979 (3)0.104 (2)
H120.30151.56860.57310.124*
C130.3739 (7)1.5697 (6)0.6357 (3)0.097 (2)
H130.43931.63950.63660.116*
C140.3600 (5)1.5086 (5)0.6727 (2)0.0769 (17)
H140.41571.53880.69880.092*
C150.2927 (4)0.8259 (4)0.66145 (15)0.0488 (12)
H15A0.33870.82000.68840.059*
H15B0.24450.74520.64670.059*
C160.3799 (4)0.8786 (4)0.62764 (15)0.0463 (11)
C170.4977 (5)0.9461 (5)0.64169 (18)0.0646 (14)
H170.52480.96220.67320.077*
C180.5777 (5)0.9911 (5)0.6092 (2)0.0853 (19)
H180.65641.04010.61920.102*
C190.5402 (6)0.9630 (6)0.5634 (2)0.0840 (19)
H190.59410.99000.54160.101*
C200.4242 (6)0.8954 (6)0.54861 (19)0.0793 (17)
H200.39860.87790.51690.095*
C210.3449 (5)0.8531 (4)0.58034 (16)0.0606 (14)
H210.26580.80620.56980.073*
C220.0164 (4)0.8801 (4)0.68131 (16)0.0531 (12)
H22A0.04540.85720.64840.064*
H22B0.05490.81210.69610.064*
C230.0568 (4)0.9795 (4)0.70212 (17)0.0511 (12)
C240.0419 (6)1.0753 (6)0.6811 (2)0.090 (2)
H240.00651.07910.65300.108*
C250.0784 (7)1.1665 (6)0.7008 (3)0.119 (3)
H250.06501.23250.68630.142*
C260.1331 (6)1.1620 (6)0.7404 (3)0.116 (3)
H260.15871.22390.75300.140*
C270.1510 (6)1.0673 (7)0.7621 (3)0.109 (2)
H270.18911.06310.78960.131*
C280.1114 (5)0.9764 (5)0.7423 (2)0.0775 (17)
H280.12280.91150.75720.093*
C290.1851 (4)1.1219 (4)0.82406 (16)0.0566 (13)
H29A0.22971.20660.82700.068*
H29B0.11771.10300.80100.068*
C300.1352 (5)1.1030 (4)0.86945 (17)0.0533 (12)
C310.1962 (6)1.1712 (6)0.9105 (2)0.0890 (19)
H310.27251.22640.90970.107*
C320.1497 (8)1.1615 (7)0.9527 (2)0.123 (3)
H320.19461.20830.98000.147*
C330.0413 (8)1.0859 (8)0.9545 (3)0.114 (3)
H330.00791.08350.98300.137*
C340.0229 (7)1.0114 (7)0.9158 (3)0.113 (2)
H340.09730.95430.91790.136*
C350.0244 (6)1.0215 (6)0.8724 (2)0.0895 (19)
H350.02000.97220.84540.107*
C360.4794 (4)1.0406 (4)0.78316 (16)0.0518 (12)
H36A0.48631.03740.74980.062*
H36B0.53191.11920.79850.062*
C370.5301 (4)0.9530 (4)0.79752 (16)0.0475 (12)
C380.5810 (5)0.9694 (5)0.84199 (19)0.0748 (16)
H380.57571.03090.86450.090*
C390.6398 (6)0.8970 (7)0.8542 (2)0.100 (2)
H390.67440.91090.88460.119*
C400.6480 (6)0.8064 (6)0.8227 (3)0.089 (2)
H400.69050.75970.83090.106*
C410.5936 (5)0.7837 (5)0.7789 (2)0.0797 (17)
H410.59530.71880.75740.096*
C420.5357 (5)0.8570 (5)0.76616 (19)0.0659 (14)
H420.49990.84140.73590.079*
C430.0830 (4)0.6732 (4)0.78753 (16)0.0541 (13)
H43A0.09360.74750.80050.065*
H43B0.13430.64000.75850.065*
C440.1223 (4)0.5885 (5)0.82096 (19)0.0617 (14)
C450.1680 (5)0.4664 (5)0.8045 (2)0.0844 (18)
H450.17910.43670.77250.101*
C460.1973 (6)0.3887 (7)0.8364 (3)0.110 (2)
H460.22850.30670.82580.132*
C470.1806 (7)0.4322 (9)0.8826 (3)0.117 (3)
H470.19850.37880.90330.141*
C480.1389 (6)0.5504 (8)0.9001 (3)0.111 (3)
H480.12870.57810.93220.134*
C490.1110 (5)0.6311 (6)0.8683 (2)0.0879 (19)
H490.08510.71280.87940.106*
C500.2284 (4)0.6257 (4)0.77912 (17)0.0591 (13)
H50A0.21570.56350.75190.071*
H50B0.30800.68390.77900.071*
C510.2245 (5)0.5725 (5)0.8215 (2)0.0651 (15)
C520.3083 (6)0.6294 (7)0.8594 (2)0.097 (2)
H520.36950.70040.85740.117*
C530.3031 (8)0.5826 (9)0.9007 (3)0.128 (3)
H530.35880.62030.92650.154*
C540.2135 (10)0.4811 (10)0.9006 (3)0.131 (3)
H540.20610.45240.92860.157*
C550.1295 (8)0.4126 (8)0.8640 (4)0.130 (3)
H550.07310.33870.86600.156*
C560.1364 (6)0.4640 (6)0.8234 (3)0.101 (2)
H560.08120.42460.79760.121*
C570.2413 (4)1.0828 (4)0.60923 (15)0.0430 (11)
C580.2273 (4)1.0911 (4)0.55843 (16)0.0485 (12)
C590.1541 (5)0.9986 (5)0.52448 (17)0.0576 (13)
C600.1429 (5)1.0147 (6)0.47873 (18)0.0679 (15)
C610.2030 (6)1.1219 (6)0.46689 (19)0.0782 (18)
C620.2751 (6)1.2131 (6)0.5003 (2)0.0805 (18)
C630.2881 (5)1.1989 (5)0.54554 (17)0.0654 (15)
H630.33811.26200.56770.078*
C640.4762 (4)1.3808 (4)0.80271 (16)0.0483 (12)
C650.5141 (4)1.4179 (4)0.85439 (16)0.0479 (12)
C660.5137 (4)1.3438 (4)0.88521 (16)0.0539 (13)
C670.5519 (5)1.3859 (5)0.93199 (17)0.0628 (14)
C680.5923 (5)1.5045 (5)0.94843 (17)0.0680 (15)
C690.5927 (6)1.5812 (5)0.9185 (2)0.0760 (17)
C700.5545 (5)1.5391 (5)0.87208 (17)0.0677 (15)
H700.55581.59250.85220.081*
C710.0012 (4)0.5531 (4)0.68336 (16)0.0488 (12)
C720.0478 (4)0.5098 (4)0.63303 (15)0.0474 (12)
C730.0290 (4)0.5798 (4)0.59914 (17)0.0520 (12)
C740.0766 (5)0.5365 (5)0.55340 (17)0.0629 (14)
C750.1427 (5)0.4183 (5)0.54113 (19)0.0709 (16)
C760.1612 (5)0.3474 (5)0.5738 (2)0.0704 (16)
C770.1158 (4)0.3893 (4)0.61933 (18)0.0596 (14)
H770.13000.33820.64090.072*
C780.2281 (4)0.8715 (4)0.87218 (15)0.0464 (11)
C790.2397 (4)0.8698 (4)0.92380 (15)0.0495 (12)
C800.3206 (5)0.9592 (5)0.95547 (17)0.0623 (14)
C810.3281 (5)0.9515 (5)1.00224 (18)0.0741 (17)
C820.2555 (6)0.8530 (6)1.01751 (18)0.0767 (17)
C830.1759 (5)0.7640 (5)0.98606 (18)0.0722 (16)
C840.1663 (5)0.7706 (5)0.93989 (17)0.0661 (15)
H840.11040.70850.91910.079*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sn10.04338 (19)0.03929 (18)0.02841 (17)0.01017 (15)0.00150 (13)0.00821 (13)
Sn20.0497 (2)0.03717 (18)0.03388 (17)0.01157 (15)0.00317 (14)0.01254 (14)
Sn30.04608 (19)0.03953 (18)0.02818 (17)0.01166 (15)0.00268 (14)0.00848 (13)
Sn40.0499 (2)0.03812 (18)0.03187 (17)0.01066 (15)0.00574 (14)0.01224 (13)
F10.098 (2)0.071 (2)0.0544 (19)0.0118 (19)0.0127 (17)0.0059 (16)
F20.113 (3)0.135 (3)0.048 (2)0.043 (3)0.0190 (19)0.003 (2)
F30.152 (3)0.190 (4)0.042 (2)0.067 (3)0.009 (2)0.055 (2)
F40.177 (4)0.132 (4)0.087 (3)0.018 (3)0.014 (3)0.074 (3)
F50.134 (3)0.0538 (19)0.058 (2)0.014 (2)0.0156 (19)0.0138 (15)
F60.150 (3)0.090 (3)0.052 (2)0.015 (2)0.014 (2)0.0245 (18)
F70.130 (3)0.100 (3)0.0435 (19)0.026 (2)0.0151 (19)0.0091 (17)
F80.243 (5)0.067 (2)0.080 (3)0.043 (3)0.040 (3)0.022 (2)
F90.119 (3)0.070 (2)0.0500 (19)0.007 (2)0.0014 (18)0.0125 (16)
F100.117 (3)0.110 (3)0.0442 (19)0.025 (2)0.0004 (18)0.0246 (18)
F110.120 (3)0.119 (3)0.060 (2)0.021 (2)0.031 (2)0.021 (2)
F120.120 (3)0.057 (2)0.117 (3)0.002 (2)0.035 (2)0.021 (2)
F130.114 (3)0.068 (2)0.059 (2)0.013 (2)0.0090 (19)0.0217 (17)
F140.145 (3)0.107 (3)0.048 (2)0.003 (3)0.027 (2)0.0034 (19)
F150.155 (4)0.130 (3)0.0405 (19)0.023 (3)0.002 (2)0.032 (2)
F160.160 (4)0.104 (3)0.065 (2)0.016 (3)0.012 (2)0.049 (2)
O10.079 (2)0.058 (2)0.0318 (18)0.010 (2)0.0058 (17)0.0116 (16)
O20.062 (2)0.060 (2)0.0394 (19)0.0098 (18)0.0024 (16)0.0207 (16)
O30.065 (2)0.0456 (19)0.0339 (17)0.0088 (17)0.0001 (15)0.0088 (15)
O40.112 (3)0.050 (2)0.053 (2)0.011 (2)0.001 (2)0.0177 (18)
O50.0470 (18)0.0312 (16)0.0333 (16)0.0030 (14)0.0016 (13)0.0095 (13)
O60.0529 (19)0.0365 (16)0.0273 (15)0.0088 (14)0.0002 (13)0.0096 (13)
O70.063 (2)0.0444 (19)0.0299 (17)0.0088 (16)0.0039 (15)0.0077 (14)
O80.096 (3)0.045 (2)0.048 (2)0.0094 (19)0.0061 (19)0.0173 (17)
O90.061 (2)0.059 (2)0.0324 (18)0.0109 (18)0.0014 (16)0.0080 (15)
O100.057 (2)0.060 (2)0.0403 (18)0.0149 (18)0.0006 (16)0.0240 (16)
C10.048 (3)0.062 (3)0.063 (3)0.018 (3)0.008 (2)0.024 (3)
C20.038 (3)0.078 (4)0.063 (3)0.019 (3)0.013 (2)0.028 (3)
C30.064 (4)0.104 (5)0.063 (4)0.026 (3)0.021 (3)0.031 (3)
C40.068 (4)0.152 (6)0.085 (5)0.037 (5)0.024 (4)0.062 (5)
C50.071 (5)0.128 (6)0.116 (6)0.031 (4)0.035 (4)0.081 (5)
C60.068 (4)0.087 (5)0.122 (6)0.010 (3)0.020 (4)0.047 (4)
C70.056 (3)0.074 (4)0.085 (4)0.007 (3)0.015 (3)0.038 (3)
C80.071 (3)0.061 (3)0.048 (3)0.033 (3)0.008 (3)0.014 (2)
C90.072 (4)0.063 (3)0.055 (3)0.042 (3)0.012 (3)0.019 (3)
C100.076 (4)0.092 (4)0.071 (4)0.046 (3)0.006 (3)0.027 (3)
C110.113 (5)0.131 (6)0.077 (4)0.081 (5)0.006 (4)0.035 (4)
C120.139 (7)0.131 (6)0.097 (5)0.095 (6)0.051 (5)0.068 (5)
C130.109 (5)0.072 (4)0.138 (6)0.052 (4)0.048 (5)0.052 (4)
C140.091 (4)0.059 (4)0.093 (4)0.036 (3)0.015 (3)0.029 (3)
C150.055 (3)0.045 (3)0.049 (3)0.020 (2)0.010 (2)0.013 (2)
C160.055 (3)0.044 (3)0.038 (3)0.016 (2)0.008 (2)0.004 (2)
C170.063 (4)0.074 (4)0.051 (3)0.018 (3)0.006 (3)0.007 (3)
C180.057 (4)0.086 (4)0.093 (5)0.003 (3)0.019 (4)0.004 (4)
C190.096 (5)0.090 (5)0.072 (4)0.031 (4)0.040 (4)0.031 (4)
C200.091 (5)0.104 (5)0.049 (3)0.037 (4)0.021 (3)0.023 (3)
C210.066 (3)0.062 (3)0.044 (3)0.014 (3)0.007 (3)0.002 (3)
C220.043 (3)0.054 (3)0.054 (3)0.007 (2)0.004 (2)0.009 (2)
C230.044 (3)0.061 (3)0.051 (3)0.017 (2)0.001 (2)0.022 (3)
C240.099 (5)0.093 (5)0.112 (5)0.056 (4)0.046 (4)0.058 (4)
C250.114 (6)0.093 (5)0.183 (8)0.054 (5)0.051 (5)0.072 (5)
C260.094 (5)0.075 (5)0.186 (8)0.043 (4)0.038 (5)0.005 (5)
C270.101 (5)0.118 (6)0.117 (6)0.050 (5)0.040 (4)0.012 (5)
C280.078 (4)0.084 (4)0.085 (4)0.037 (3)0.027 (3)0.032 (3)
C290.068 (3)0.064 (3)0.052 (3)0.036 (3)0.017 (3)0.017 (3)
C300.067 (3)0.053 (3)0.045 (3)0.026 (3)0.020 (3)0.010 (2)
C310.104 (5)0.090 (4)0.061 (4)0.020 (4)0.021 (4)0.007 (3)
C320.152 (7)0.147 (7)0.066 (5)0.052 (6)0.023 (5)0.012 (5)
C330.144 (7)0.143 (7)0.076 (5)0.063 (6)0.049 (5)0.042 (5)
C340.094 (5)0.128 (6)0.126 (6)0.033 (5)0.054 (5)0.049 (5)
C350.079 (4)0.102 (5)0.080 (4)0.022 (4)0.024 (4)0.014 (4)
C360.048 (3)0.061 (3)0.050 (3)0.020 (3)0.009 (2)0.018 (2)
C370.040 (3)0.051 (3)0.046 (3)0.007 (2)0.002 (2)0.011 (2)
C380.077 (4)0.104 (5)0.052 (3)0.049 (4)0.007 (3)0.005 (3)
C390.097 (5)0.155 (6)0.073 (5)0.070 (5)0.000 (4)0.038 (4)
C400.083 (5)0.095 (5)0.114 (6)0.048 (4)0.018 (4)0.051 (4)
C410.076 (4)0.063 (4)0.100 (5)0.032 (3)0.007 (4)0.001 (3)
C420.065 (4)0.066 (4)0.067 (4)0.027 (3)0.003 (3)0.005 (3)
C430.045 (3)0.060 (3)0.059 (3)0.016 (2)0.006 (2)0.021 (3)
C440.043 (3)0.081 (4)0.067 (4)0.019 (3)0.014 (3)0.034 (3)
C450.077 (4)0.078 (4)0.106 (5)0.021 (3)0.040 (4)0.048 (4)
C460.099 (5)0.108 (5)0.145 (7)0.040 (4)0.060 (5)0.073 (5)
C470.085 (5)0.173 (8)0.125 (7)0.048 (6)0.041 (5)0.104 (7)
C480.067 (4)0.175 (7)0.081 (5)0.013 (5)0.012 (4)0.056 (5)
C490.061 (4)0.128 (5)0.068 (4)0.015 (4)0.019 (3)0.039 (4)
C500.066 (3)0.063 (3)0.058 (3)0.033 (3)0.016 (3)0.013 (3)
C510.073 (4)0.080 (4)0.066 (4)0.052 (3)0.013 (3)0.026 (3)
C520.107 (5)0.129 (5)0.085 (5)0.079 (4)0.003 (4)0.021 (4)
C530.142 (7)0.177 (8)0.100 (6)0.111 (6)0.015 (5)0.008 (6)
C540.167 (9)0.182 (9)0.098 (6)0.117 (7)0.024 (6)0.053 (6)
C550.145 (7)0.117 (6)0.172 (8)0.074 (6)0.065 (6)0.081 (6)
C560.114 (5)0.099 (5)0.121 (6)0.055 (4)0.035 (4)0.063 (4)
C570.048 (3)0.054 (3)0.032 (3)0.023 (2)0.007 (2)0.009 (2)
C580.055 (3)0.061 (3)0.038 (3)0.026 (3)0.007 (2)0.019 (2)
C590.069 (4)0.067 (4)0.042 (3)0.028 (3)0.005 (3)0.014 (3)
C600.077 (4)0.094 (4)0.039 (3)0.041 (4)0.004 (3)0.005 (3)
C610.097 (5)0.112 (5)0.039 (3)0.046 (4)0.011 (3)0.028 (3)
C620.100 (5)0.091 (5)0.057 (4)0.027 (4)0.016 (3)0.042 (3)
C630.079 (4)0.075 (4)0.042 (3)0.022 (3)0.008 (3)0.025 (3)
C640.049 (3)0.048 (3)0.042 (3)0.010 (2)0.008 (2)0.007 (2)
C650.050 (3)0.048 (3)0.041 (3)0.012 (2)0.003 (2)0.006 (2)
C660.067 (3)0.043 (3)0.040 (3)0.007 (3)0.006 (2)0.001 (2)
C670.070 (4)0.073 (4)0.040 (3)0.016 (3)0.003 (3)0.018 (3)
C680.076 (4)0.079 (4)0.035 (3)0.017 (3)0.003 (3)0.006 (3)
C690.108 (5)0.057 (4)0.052 (3)0.024 (3)0.010 (3)0.008 (3)
C700.094 (4)0.058 (3)0.047 (3)0.024 (3)0.005 (3)0.006 (3)
C710.059 (3)0.043 (3)0.041 (3)0.012 (2)0.012 (2)0.007 (2)
C720.050 (3)0.051 (3)0.036 (3)0.013 (2)0.003 (2)0.002 (2)
C730.053 (3)0.042 (3)0.049 (3)0.006 (2)0.004 (2)0.002 (2)
C740.063 (4)0.080 (4)0.040 (3)0.019 (3)0.006 (3)0.011 (3)
C750.071 (4)0.078 (4)0.046 (3)0.017 (3)0.010 (3)0.017 (3)
C760.061 (4)0.053 (3)0.079 (4)0.009 (3)0.011 (3)0.012 (3)
C770.056 (3)0.054 (3)0.064 (4)0.017 (3)0.002 (3)0.002 (3)
C780.058 (3)0.057 (3)0.034 (3)0.030 (3)0.012 (2)0.014 (2)
C790.068 (3)0.059 (3)0.026 (2)0.026 (3)0.003 (2)0.015 (2)
C800.076 (4)0.071 (4)0.038 (3)0.018 (3)0.004 (3)0.021 (3)
C810.091 (4)0.077 (4)0.036 (3)0.010 (3)0.010 (3)0.007 (3)
C820.102 (5)0.090 (4)0.034 (3)0.025 (4)0.007 (3)0.019 (3)
C830.099 (4)0.073 (4)0.042 (3)0.017 (3)0.013 (3)0.029 (3)
C840.081 (4)0.072 (4)0.040 (3)0.018 (3)0.005 (3)0.013 (3)
Geometric parameters (Å, º) top
Sn1—O52.039 (3)C25—C261.339 (9)
Sn1—C222.139 (4)C25—H250.9300
Sn1—C152.140 (4)C26—C271.353 (9)
Sn1—O62.181 (2)C26—H260.9300
Sn1—O22.221 (3)C27—C281.391 (8)
Sn2—O52.022 (3)C27—H270.9300
Sn2—C82.129 (4)C28—H280.9300
Sn2—C12.139 (4)C29—C301.482 (6)
Sn2—O32.193 (3)C29—H29A0.9700
Sn2—O12.250 (3)C29—H29B0.9700
Sn2—O42.934 (4)C30—C311.364 (7)
Sn3—O62.040 (3)C30—C351.366 (7)
Sn3—C292.142 (4)C31—C321.365 (8)
Sn3—C362.147 (4)C31—H310.9300
Sn3—O102.184 (3)C32—C331.312 (9)
Sn3—O52.217 (3)C32—H320.9300
Sn4—O62.031 (3)C33—C341.349 (9)
Sn4—C502.130 (4)C33—H330.9300
Sn4—C432.142 (4)C34—C351.402 (8)
Sn4—O72.179 (3)C34—H340.9300
Sn4—O82.922 (3)C35—H350.9300
Sn4—O92.238 (3)C36—C371.492 (6)
F1—C591.327 (6)C36—H36A0.9700
F2—C601.333 (6)C36—H36B0.9700
F3—C611.351 (6)C37—C381.367 (6)
F4—C621.351 (6)C37—C421.382 (6)
F5—C661.343 (5)C38—C391.375 (7)
F6—C671.333 (5)C38—H380.9300
F7—C681.339 (5)C39—C401.346 (8)
F8—C691.345 (6)C39—H390.9300
F9—C731.347 (5)C40—C411.354 (8)
F10—C741.335 (6)C40—H400.9300
F11—C751.341 (5)C41—C421.382 (7)
F12—C761.351 (6)C41—H410.9300
F13—C801.341 (6)C42—H420.9300
F14—C811.339 (6)C43—C441.495 (6)
F15—C821.341 (5)C43—H43A0.9700
F16—C831.360 (6)C43—H43B0.9700
O1—C571.237 (5)C44—C491.376 (7)
O2—C571.260 (5)C44—C451.388 (7)
O3—C641.282 (5)C45—C461.395 (8)
O4—C641.221 (5)C45—H450.9300
O7—C711.299 (5)C46—C471.343 (10)
O8—C711.222 (5)C46—H460.9300
O9—C781.243 (5)C47—C481.353 (10)
O10—C781.262 (5)C47—H470.9300
C1—C21.506 (6)C48—C491.416 (8)
C1—H1A0.9700C48—H480.9300
C1—H1B0.9700C49—H490.9300
C2—C71.378 (7)C50—C511.474 (6)
C2—C31.385 (7)C50—H50A0.9700
C3—C41.404 (8)C50—H50B0.9700
C3—H30.9300C51—C521.381 (8)
C4—C51.358 (9)C51—C561.385 (8)
C4—H40.9300C52—C531.404 (9)
C5—C61.348 (9)C52—H520.9300
C5—H50.9300C53—C541.325 (11)
C6—C71.390 (7)C53—H530.9300
C6—H60.9300C54—C551.383 (11)
C7—H70.9300C54—H540.9300
C8—C91.486 (6)C55—C561.414 (9)
C8—H8A0.9700C55—H550.9300
C8—H8B0.9700C56—H560.9300
C9—C141.380 (7)C57—C581.504 (6)
C9—C101.385 (7)C58—C631.378 (6)
C10—C111.391 (8)C58—C591.386 (7)
C10—H100.9300C59—C601.384 (6)
C11—C121.363 (9)C60—C611.357 (8)
C11—H110.9300C61—C621.366 (8)
C12—C131.358 (9)C62—C631.365 (7)
C12—H120.9300C63—H630.9300
C13—C141.384 (8)C64—C651.507 (6)
C13—H130.9300C65—C661.366 (6)
C14—H140.9300C65—C701.385 (6)
C15—C161.503 (6)C66—C671.379 (6)
C15—H15A0.9700C67—C681.350 (7)
C15—H15B0.9700C68—C691.369 (7)
C16—C171.371 (6)C69—C701.371 (7)
C16—C211.380 (6)C70—H700.9300
C17—C181.398 (7)C71—C721.495 (6)
C17—H170.9300C72—C731.375 (6)
C18—C191.345 (8)C72—C771.392 (6)
C18—H180.9300C73—C741.377 (6)
C19—C201.358 (8)C74—C751.361 (7)
C19—H190.9300C75—C761.355 (8)
C20—C211.370 (7)C76—C771.363 (7)
C20—H200.9300C77—H770.9300
C21—H210.9300C78—C791.507 (6)
C22—C231.492 (6)C79—C801.368 (7)
C22—H22A0.9700C79—C841.383 (6)
C22—H22B0.9700C80—C811.380 (6)
C23—C281.353 (7)C81—C821.363 (7)
C23—C241.359 (7)C82—C831.356 (7)
C24—C251.370 (8)C83—C841.361 (6)
C24—H240.9300C84—H840.9300
O5—Sn1—C22116.10 (15)C33—C32—H32120.2
O5—Sn1—C15106.07 (15)C31—C32—H32120.2
C22—Sn1—C15137.83 (18)C32—C33—C34121.4 (7)
O5—Sn1—O677.06 (10)C32—C33—H33119.3
C22—Sn1—O696.11 (14)C34—C33—H33119.3
C15—Sn1—O693.70 (14)C33—C34—C35118.9 (7)
O5—Sn1—O292.13 (11)C33—C34—H34120.6
C22—Sn1—O284.47 (15)C35—C34—H34120.6
C15—Sn1—O293.68 (14)C30—C35—C34120.6 (6)
O6—Sn1—O2168.27 (11)C30—C35—H35119.7
O5—Sn2—C8108.43 (16)C34—C35—H35119.7
O5—Sn2—C1117.91 (15)C37—C36—Sn3121.6 (3)
C8—Sn2—C1133.25 (18)C37—C36—H36A106.9
O5—Sn2—O380.51 (10)Sn3—C36—H36A106.9
C8—Sn2—O399.29 (15)C37—C36—H36B106.9
C1—Sn2—O394.16 (16)Sn3—C36—H36B106.9
O5—Sn2—O189.12 (11)H36A—C36—H36B106.7
C8—Sn2—O190.59 (16)C38—C37—C42116.8 (5)
C1—Sn2—O184.48 (16)C38—C37—C36120.9 (5)
O3—Sn2—O1167.48 (11)C42—C37—C36122.1 (4)
O5—Sn2—O4128.24 (10)C37—C38—C39121.4 (6)
C8—Sn2—O477.79 (16)C37—C38—H38119.3
C1—Sn2—O478.59 (16)C39—C38—H38119.3
O3—Sn2—O448.30 (10)C40—C39—C38121.0 (6)
O1—Sn2—O4142.63 (10)C40—C39—H39119.5
O6—Sn3—C29104.24 (17)C38—C39—H39119.5
O6—Sn3—C36108.76 (15)C39—C40—C41119.4 (6)
C29—Sn3—C36146.5 (2)C39—C40—H40120.3
O6—Sn3—O1093.56 (11)C41—C40—H40120.3
C29—Sn3—O1094.06 (15)C40—C41—C42120.1 (6)
C36—Sn3—O1089.69 (14)C40—C41—H41120.0
O6—Sn3—O576.21 (10)C42—C41—H41120.0
C29—Sn3—O592.48 (14)C41—C42—C37121.3 (5)
C36—Sn3—O589.76 (14)C41—C42—H42119.3
O10—Sn3—O5168.97 (11)C37—C42—H42119.3
O6—Sn4—C50109.30 (16)C44—C43—Sn4113.5 (3)
O6—Sn4—C43114.90 (15)C44—C43—H43A108.9
C50—Sn4—C43135.14 (18)Sn4—C43—H43A108.9
O6—Sn4—O781.15 (10)C44—C43—H43B108.9
C50—Sn4—O798.64 (15)Sn4—C43—H43B108.9
C43—Sn4—O795.31 (15)H43A—C43—H43B107.7
O6—Sn4—O987.84 (11)C49—C44—C45119.7 (5)
C50—Sn4—O990.91 (16)C49—C44—C43120.1 (6)
C43—Sn4—O983.58 (15)C45—C44—C43120.1 (5)
O7—Sn4—O9167.32 (11)C44—C45—C46119.2 (7)
C57—O1—Sn2137.7 (3)C44—C45—H45120.4
C57—O2—Sn1132.9 (3)C46—C45—H45120.4
C64—O3—Sn2111.3 (3)C47—C46—C45120.1 (8)
C64—O4—Sn277.0 (3)C47—C46—H46120.0
Sn2—O5—Sn1136.03 (13)C45—C46—H46120.0
Sn2—O5—Sn3120.80 (12)C46—C47—C48122.6 (8)
Sn1—O5—Sn3102.57 (10)C46—C47—H47118.7
Sn4—O6—Sn3132.74 (13)C48—C47—H47118.7
Sn4—O6—Sn1123.25 (13)C47—C48—C49118.3 (8)
Sn3—O6—Sn1103.84 (11)C47—C48—H48120.9
C71—O7—Sn4111.3 (3)C49—C48—H48120.9
C78—O9—Sn4134.4 (3)C44—C49—C48120.0 (7)
C78—O10—Sn3128.9 (3)C44—C49—H49120.0
C2—C1—Sn2112.5 (3)C48—C49—H49120.0
C2—C1—H1A109.1C51—C50—Sn4114.7 (3)
Sn2—C1—H1A109.1C51—C50—H50A108.6
C2—C1—H1B109.1Sn4—C50—H50A108.6
Sn2—C1—H1B109.1C51—C50—H50B108.6
H1A—C1—H1B107.8Sn4—C50—H50B108.6
C7—C2—C3119.2 (5)H50A—C50—H50B107.6
C7—C2—C1120.7 (5)C52—C51—C56119.6 (6)
C3—C2—C1120.1 (5)C52—C51—C50120.7 (6)
C2—C3—C4119.7 (6)C56—C51—C50119.7 (6)
C2—C3—H3120.2C51—C52—C53121.5 (8)
C4—C3—H3120.2C51—C52—H52119.3
C5—C4—C3119.3 (7)C53—C52—H52119.3
C5—C4—H4120.3C54—C53—C52115.5 (9)
C3—C4—H4120.3C54—C53—H53122.3
C6—C5—C4121.7 (7)C52—C53—H53122.3
C6—C5—H5119.1C53—C54—C55128.0 (10)
C4—C5—H5119.1C53—C54—H54116.0
C5—C6—C7119.8 (7)C55—C54—H54116.0
C5—C6—H6120.1C54—C55—C56114.5 (9)
C7—C6—H6120.1C54—C55—H55122.7
C2—C7—C6120.3 (6)C56—C55—H55122.7
C2—C7—H7119.8C51—C56—C55120.6 (8)
C6—C7—H7119.8C51—C56—H56119.7
C9—C8—Sn2114.4 (3)C55—C56—H56119.7
C9—C8—H8A108.7O1—C57—O2125.2 (4)
Sn2—C8—H8A108.7O1—C57—C58117.3 (4)
C9—C8—H8B108.7O2—C57—C58117.5 (4)
Sn2—C8—H8B108.7C63—C58—C59118.5 (4)
H8A—C8—H8B107.6C63—C58—C57117.4 (5)
C14—C9—C10117.7 (5)C59—C58—C57124.0 (4)
C14—C9—C8120.9 (5)F1—C59—C60117.0 (5)
C10—C9—C8121.4 (5)F1—C59—C58122.6 (4)
C9—C10—C11121.3 (6)C60—C59—C58120.5 (5)
C9—C10—H10119.3F2—C60—C61120.2 (5)
C11—C10—H10119.3F2—C60—C59119.7 (6)
C12—C11—C10118.9 (7)C61—C60—C59120.0 (6)
C12—C11—H11120.5F3—C61—C60119.4 (6)
C10—C11—H11120.5F3—C61—C62121.0 (6)
C13—C12—C11121.2 (7)C60—C61—C62119.6 (5)
C13—C12—H12119.4F4—C62—C63120.7 (6)
C11—C12—H12119.4F4—C62—C61117.9 (5)
C12—C13—C14119.7 (7)C63—C62—C61121.3 (6)
C12—C13—H13120.1C62—C63—C58120.1 (5)
C14—C13—H13120.1C62—C63—H63120.0
C9—C14—C13121.1 (6)C58—C63—H63120.0
C9—C14—H14119.5O4—C64—O3123.4 (4)
C13—C14—H14119.5O4—C64—C65118.8 (4)
C16—C15—Sn1118.9 (3)O3—C64—C65117.8 (4)
C16—C15—H15A107.6C66—C65—C70117.1 (4)
Sn1—C15—H15A107.6C66—C65—C64126.3 (4)
C16—C15—H15B107.6C70—C65—C64116.6 (4)
Sn1—C15—H15B107.6F5—C66—C65122.2 (4)
H15A—C15—H15B107.0F5—C66—C67115.5 (5)
C17—C16—C21117.6 (4)C65—C66—C67122.3 (5)
C17—C16—C15122.1 (4)F6—C67—C68119.1 (5)
C21—C16—C15120.1 (4)F6—C67—C66121.2 (5)
C16—C17—C18120.8 (5)C68—C67—C66119.7 (5)
C16—C17—H17119.6F7—C68—C67120.6 (5)
C18—C17—H17119.6F7—C68—C69120.0 (5)
C19—C18—C17119.6 (6)C67—C68—C69119.5 (5)
C19—C18—H18120.2F8—C69—C68118.5 (5)
C17—C18—H18120.2F8—C69—C70120.7 (5)
C18—C19—C20120.5 (6)C68—C69—C70120.8 (5)
C18—C19—H19119.7C69—C70—C65120.6 (5)
C20—C19—H19119.7C69—C70—H70119.7
C19—C20—C21120.1 (6)C65—C70—H70119.7
C19—C20—H20119.9O8—C71—O7122.2 (4)
C21—C20—H20119.9O8—C71—C72119.4 (4)
C20—C21—C16121.2 (5)O7—C71—C72118.3 (4)
C20—C21—H21119.4C73—C72—C77117.4 (4)
C16—C21—H21119.4C73—C72—C71125.1 (4)
C23—C22—Sn1117.0 (3)C77—C72—C71117.6 (4)
C23—C22—H22A108.0F9—C73—C72123.3 (4)
Sn1—C22—H22A108.0F9—C73—C74113.7 (5)
C23—C22—H22B108.0C72—C73—C74122.9 (5)
Sn1—C22—H22B108.0F10—C74—C75120.8 (5)
H22A—C22—H22B107.3F10—C74—C73121.0 (5)
C28—C23—C24117.5 (5)C75—C74—C73118.2 (5)
C28—C23—C22121.1 (5)F11—C75—C76121.6 (6)
C24—C23—C22121.4 (5)F11—C75—C74118.7 (6)
C23—C24—C25120.9 (6)C76—C75—C74119.8 (5)
C23—C24—H24119.5F12—C76—C75118.6 (5)
C25—C24—H24119.5F12—C76—C77118.8 (6)
C26—C25—C24120.9 (7)C75—C76—C77122.6 (5)
C26—C25—H25119.5C76—C77—C72119.0 (5)
C24—C25—H25119.5C76—C77—H77120.5
C25—C26—C27119.9 (7)C72—C77—H77120.5
C25—C26—H26120.0O9—C78—O10124.9 (4)
C27—C26—H26120.0O9—C78—C79117.8 (4)
C26—C27—C28118.6 (7)O10—C78—C79117.4 (4)
C26—C27—H27120.7C80—C79—C84118.1 (4)
C28—C27—H27120.7C80—C79—C78123.8 (4)
C23—C28—C27122.1 (6)C84—C79—C78118.1 (5)
C23—C28—H28119.0F13—C80—C79123.0 (4)
C27—C28—H28119.0F13—C80—C81115.9 (5)
C30—C29—Sn3121.3 (3)C79—C80—C81121.0 (5)
C30—C29—H29A107.0F14—C81—C82119.8 (5)
Sn3—C29—H29A107.0F14—C81—C80120.1 (5)
C30—C29—H29B107.0C82—C81—C80120.1 (5)
Sn3—C29—H29B107.0F15—C82—C83121.0 (5)
H29A—C29—H29B106.7F15—C82—C81120.1 (6)
C31—C30—C35116.7 (5)C83—C82—C81118.8 (5)
C31—C30—C29120.9 (5)C82—C83—F16118.2 (5)
C35—C30—C29122.3 (5)C82—C83—C84121.9 (5)
C30—C31—C32122.6 (7)F16—C83—C84120.0 (5)
C30—C31—H31118.7C83—C84—C79120.0 (5)
C32—C31—H31118.7C83—C84—H84120.0
C33—C32—C31119.7 (8)C79—C84—H84120.0
 

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