Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804011122/hg6047sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804011122/hg6047Isup2.hkl |
CCDC reference: 216065
Data collection: CAD-4 Software (Enraf-Nonius, 1989); cell refinement: CAD-4 Software; data reduction: CAD-4 Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 1999); software used to prepare material for publication: SHELXL97.
[UO2(C15H9O2)2(C17H18O)] | F(000) = 3728 |
Mr = 950.79 | Dx = 1.550 Mg m−3 |
Orthorhombic, Pbca | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ac 2ab | Cell parameters from 25 reflections |
a = 13.001 (3) Å | θ = 2–25° |
b = 23.211 (3) Å | µ = 4.03 mm−1 |
c = 27.010 (8) Å | T = 293 K |
V = 8151 (3) Å3 | Plate, orange |
Z = 8 | 0.30 × 0.24 × 0.15 mm |
Enraf-Nonius CAD-4 diffractometer | 3223 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.027 |
Graphite monochromator | θmax = 25.0°, θmin = 2.2° |
ω–2θ scans | h = −5→15 |
Absorption correction: ψ scan (North et al., 1968) | k = −10→27 |
Tmin = 0.328, Tmax = 0.552 | l = −10→32 |
7198 measured reflections | 2 standard reflections every 100 reflections |
7148 independent reflections | intensity decay: <1% |
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)] = 0.070 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.267 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.067P)2 + 334.1165P] where P = (Fo2 + 2Fc2)/3 |
7148 reflections | (Δ/σ)max < 0.001 |
370 parameters | Δρmax = 3.22 e Å−3 |
0 restraints | Δρmin = −2.38 e Å−3 |
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 | ||
U1 | 0.47808 (6) | 0.15001 (3) | 0.34975 (3) | 0.0515 (3) | |
O1 | 0.3796 (11) | 0.1377 (7) | 0.3063 (5) | 0.073 (5) | |
O2 | 0.5756 (14) | 0.1596 (6) | 0.3921 (5) | 0.078 (5) | |
O3 | 0.5752 (12) | 0.0757 (6) | 0.3129 (5) | 0.065 (4) | |
O4 | 0.4379 (11) | 0.0627 (6) | 0.3864 (5) | 0.062 (4) | |
O5 | 0.3560 (17) | 0.1699 (7) | 0.4102 (7) | 0.117 (8) | |
O6 | 0.4342 (14) | 0.2504 (6) | 0.3487 (9) | 0.106 (7) | |
O7 | 0.5852 (13) | 0.1970 (6) | 0.2893 (6) | 0.071 (4) | |
C1 | 0.2873 (13) | 0.1424 (8) | 0.5032 (7) | 0.095 (9) | |
H1 | 0.3334 | 0.1169 | 0.4886 | 0.113* | |
C2 | 0.2357 (17) | 0.1268 (9) | 0.5462 (7) | 0.120 (12) | |
H2 | 0.2474 | 0.0909 | 0.5605 | 0.143* | |
C3 | 0.1666 (16) | 0.1649 (12) | 0.5680 (6) | 0.141 (16) | |
H3 | 0.1321 | 0.1545 | 0.5968 | 0.170* | |
C4 | 0.1492 (15) | 0.2185 (10) | 0.5467 (8) | 0.134 (14) | |
H4 | 0.1030 | 0.2440 | 0.5613 | 0.161* | |
C5 | 0.2007 (15) | 0.2341 (7) | 0.5036 (8) | 0.104 (11) | |
H5 | 0.1890 | 0.2700 | 0.4894 | 0.125* | |
C6 | 0.2698 (13) | 0.1960 (8) | 0.4819 (5) | 0.075 (8) | |
C7 | 0.3266 (19) | 0.2113 (12) | 0.4370 (9) | 0.075 (7) | |
C8 | 0.3484 (19) | 0.2671 (10) | 0.4224 (11) | 0.080 (8) | |
H8 | 0.3264 | 0.2961 | 0.4437 | 0.095* | |
C9 | 0.400 (2) | 0.2852 (9) | 0.3796 (7) | 0.058 (6) | |
C10 | 0.4123 (14) | 0.3461 (5) | 0.3679 (7) | 0.069 (7) | |
C11 | 0.4879 (14) | 0.3606 (7) | 0.3337 (6) | 0.084 (8) | |
H11 | 0.5245 | 0.3318 | 0.3176 | 0.100* | |
C12 | 0.5087 (15) | 0.4182 (8) | 0.3237 (7) | 0.135 (9) | |
H12 | 0.5593 | 0.4279 | 0.3009 | 0.162* | |
C13 | 0.4539 (18) | 0.4612 (6) | 0.3479 (8) | 0.135 (9) | |
H13 | 0.4678 | 0.4998 | 0.3412 | 0.162* | |
C14 | 0.3783 (17) | 0.4467 (6) | 0.3821 (8) | 0.135 (9) | |
H14 | 0.3416 | 0.4755 | 0.3983 | 0.162* | |
C15 | 0.3575 (14) | 0.3892 (8) | 0.3921 (7) | 0.131 (14) | |
H15 | 0.3069 | 0.3794 | 0.4150 | 0.157* | |
C16 | 0.7299 (13) | 0.0308 (4) | 0.2560 (7) | 0.068 (7) | |
H16 | 0.7262 | 0.0707 | 0.2585 | 0.082* | |
C17 | 0.7961 (13) | 0.0056 (6) | 0.2219 (6) | 0.101 (11) | |
H17 | 0.8367 | 0.0286 | 0.2016 | 0.122* | |
C18 | 0.8017 (13) | −0.0541 (7) | 0.2181 (6) | 0.119 (13) | |
H18 | 0.8460 | −0.0710 | 0.1953 | 0.143* | |
C19 | 0.7411 (14) | −0.0885 (4) | 0.2485 (7) | 0.089 (8) | |
H19 | 0.7449 | −0.1284 | 0.2460 | 0.106* | |
C20 | 0.6749 (12) | −0.0633 (6) | 0.2826 (6) | 0.085 (9) | |
H20 | 0.6344 | −0.0863 | 0.3029 | 0.102* | |
C21 | 0.6693 (11) | −0.0036 (6) | 0.2863 (6) | 0.061 (6) | |
C22 | 0.5972 (16) | 0.0237 (9) | 0.3212 (7) | 0.047 (5) | |
C23 | 0.5514 (18) | −0.0079 (9) | 0.3612 (8) | 0.067 (7) | |
H23 | 0.5733 | −0.0455 | 0.3666 | 0.081* | |
C24 | 0.4762 (18) | 0.0146 (9) | 0.3922 (7) | 0.053 (5) | |
C25 | 0.4334 (11) | −0.0226 (6) | 0.4318 (5) | 0.046 (5) | |
C26 | 0.4803 (11) | −0.0723 (6) | 0.4495 (6) | 0.082 (8) | |
H26 | 0.5411 | −0.0853 | 0.4352 | 0.098* | |
C27 | 0.4364 (14) | −0.1026 (6) | 0.4885 (6) | 0.092 (9) | |
H27 | 0.4678 | −0.1358 | 0.5004 | 0.110* | |
C28 | 0.3455 (14) | −0.0831 (8) | 0.5099 (5) | 0.078 (7) | |
H28 | 0.3161 | −0.1034 | 0.5360 | 0.093* | |
C29 | 0.2986 (12) | −0.0334 (8) | 0.4922 (7) | 0.109 (11) | |
H29 | 0.2378 | −0.0204 | 0.5065 | 0.130* | |
C30 | 0.3425 (12) | −0.0031 (6) | 0.4532 (6) | 0.079 (8) | |
H30 | 0.3111 | 0.0301 | 0.4413 | 0.095* | |
C31 | 0.9041 (15) | 0.2648 (8) | 0.3761 (6) | 0.120 (7) | |
H31 | 0.8608 | 0.2485 | 0.3996 | 0.144* | |
C32 | 0.9987 (16) | 0.2873 (9) | 0.3903 (6) | 0.120 (7) | |
H32 | 1.0186 | 0.2861 | 0.4234 | 0.144* | |
C33 | 1.0635 (12) | 0.3117 (8) | 0.3552 (8) | 0.120 (7) | |
H33 | 1.1268 | 0.3267 | 0.3647 | 0.144* | |
C34 | 1.0338 (13) | 0.3135 (7) | 0.3057 (7) | 0.083 (8) | |
H34 | 1.0772 | 0.3298 | 0.2822 | 0.100* | |
C35 | 0.9393 (14) | 0.2910 (7) | 0.2915 (5) | 0.071 (7) | |
H35 | 0.9194 | 0.2923 | 0.2584 | 0.085* | |
C36 | 0.8744 (11) | 0.2667 (7) | 0.3267 (7) | 0.069 (7) | |
C37 | 0.7781 (18) | 0.2410 (9) | 0.3101 (11) | 0.073 (6) | |
H37 | 0.7304 | 0.2337 | 0.3350 | 0.087* | |
C38 | 0.7482 (18) | 0.2264 (9) | 0.2649 (10) | 0.073 (6) | |
H38 | 0.7923 | 0.2338 | 0.2386 | 0.087* | |
C39 | 0.6487 (19) | 0.1993 (8) | 0.2547 (10) | 0.063 (6) | |
C40 | 0.6304 (19) | 0.1738 (9) | 0.2069 (8) | 0.059 (6) | |
H40 | 0.6828 | 0.1745 | 0.1835 | 0.071* | |
C41 | 0.5419 (18) | 0.1494 (9) | 0.1949 (8) | 0.062 (6) | |
H41 | 0.4912 | 0.1488 | 0.2192 | 0.075* | |
C42 | 0.5166 (14) | 0.1239 (9) | 0.1483 (4) | 0.088 (5) | |
C43 | 0.5792 (11) | 0.1227 (9) | 0.1066 (5) | 0.088 (5) | |
H43 | 0.6461 | 0.1367 | 0.1083 | 0.106* | |
C44 | 0.5416 (15) | 0.1007 (10) | 0.0623 (5) | 0.149 (9) | |
H44 | 0.5834 | 0.0999 | 0.0343 | 0.179* | |
C45 | 0.4415 (16) | 0.0799 (11) | 0.0597 (6) | 0.149 (9) | |
H45 | 0.4163 | 0.0652 | 0.0300 | 0.179* | |
C46 | 0.3789 (12) | 0.0811 (10) | 0.1014 (7) | 0.149 (9) | |
H46 | 0.3120 | 0.0672 | 0.0997 | 0.179* | |
C47 | 0.4165 (13) | 0.1031 (9) | 0.1457 (5) | 0.088 (5) | |
H47 | 0.3747 | 0.1039 | 0.1736 | 0.106* |
U11 | U22 | U33 | U12 | U13 | U23 | |
U1 | 0.0623 (5) | 0.0376 (4) | 0.0545 (5) | 0.0024 (4) | 0.0102 (4) | −0.0022 (4) |
O1 | 0.062 (10) | 0.097 (13) | 0.060 (9) | −0.026 (9) | 0.004 (8) | 0.003 (9) |
O2 | 0.113 (13) | 0.061 (10) | 0.061 (10) | −0.020 (10) | 0.012 (10) | 0.006 (8) |
O3 | 0.086 (12) | 0.047 (9) | 0.062 (9) | −0.002 (8) | 0.034 (9) | 0.010 (7) |
O4 | 0.071 (10) | 0.052 (9) | 0.064 (9) | 0.015 (8) | 0.019 (8) | 0.002 (8) |
O5 | 0.17 (2) | 0.051 (10) | 0.124 (16) | 0.050 (12) | 0.085 (15) | −0.002 (10) |
O6 | 0.107 (14) | 0.034 (8) | 0.177 (19) | 0.024 (9) | 0.043 (15) | −0.001 (11) |
O7 | 0.080 (12) | 0.056 (10) | 0.078 (11) | 0.002 (9) | 0.015 (10) | 0.001 (9) |
C1 | 0.09 (2) | 0.10 (2) | 0.09 (2) | 0.000 (18) | 0.039 (16) | 0.022 (18) |
C2 | 0.11 (3) | 0.15 (3) | 0.09 (2) | −0.02 (2) | 0.04 (2) | 0.02 (2) |
C3 | 0.14 (3) | 0.22 (5) | 0.07 (2) | −0.02 (3) | 0.05 (2) | −0.03 (3) |
C4 | 0.12 (3) | 0.17 (4) | 0.11 (3) | 0.04 (3) | 0.06 (2) | 0.00 (3) |
C5 | 0.09 (2) | 0.12 (3) | 0.10 (2) | 0.001 (19) | 0.031 (19) | −0.04 (2) |
C6 | 0.062 (17) | 0.10 (2) | 0.065 (15) | −0.014 (15) | 0.027 (13) | −0.038 (15) |
C7 | 0.064 (17) | 0.085 (19) | 0.075 (17) | 0.024 (14) | 0.026 (14) | 0.003 (15) |
C8 | 0.075 (18) | 0.044 (14) | 0.12 (2) | 0.019 (13) | 0.003 (17) | −0.006 (14) |
C9 | 0.094 (19) | 0.045 (13) | 0.036 (12) | −0.003 (12) | 0.011 (12) | −0.007 (10) |
C10 | 0.070 (16) | 0.043 (12) | 0.094 (18) | −0.009 (13) | −0.004 (13) | −0.020 (13) |
C11 | 0.08 (2) | 0.062 (16) | 0.11 (2) | 0.004 (14) | −0.018 (16) | 0.010 (14) |
C12 | 0.18 (3) | 0.068 (12) | 0.16 (2) | −0.029 (14) | −0.017 (17) | 0.014 (13) |
C13 | 0.18 (3) | 0.068 (12) | 0.16 (2) | −0.029 (14) | −0.017 (17) | 0.014 (13) |
C14 | 0.18 (3) | 0.068 (12) | 0.16 (2) | −0.029 (14) | −0.017 (17) | 0.014 (13) |
C15 | 0.11 (3) | 0.051 (17) | 0.23 (4) | 0.027 (17) | 0.01 (3) | −0.02 (2) |
C16 | 0.077 (16) | 0.040 (11) | 0.088 (17) | −0.010 (13) | 0.015 (14) | 0.009 (13) |
C17 | 0.12 (2) | 0.040 (14) | 0.15 (3) | 0.019 (15) | 0.06 (2) | 0.025 (16) |
C18 | 0.10 (2) | 0.054 (16) | 0.20 (4) | 0.016 (16) | 0.08 (2) | 0.00 (2) |
C19 | 0.10 (2) | 0.057 (15) | 0.11 (2) | 0.000 (16) | 0.024 (19) | −0.012 (18) |
C20 | 0.076 (18) | 0.049 (14) | 0.13 (2) | −0.010 (13) | 0.047 (17) | −0.005 (15) |
C21 | 0.046 (14) | 0.062 (15) | 0.074 (16) | 0.012 (12) | 0.014 (12) | −0.003 (12) |
C22 | 0.054 (14) | 0.048 (12) | 0.038 (11) | −0.005 (10) | −0.005 (10) | 0.000 (9) |
C23 | 0.073 (17) | 0.046 (12) | 0.083 (17) | 0.001 (11) | 0.006 (13) | 0.022 (12) |
C24 | 0.053 (13) | 0.058 (13) | 0.049 (12) | −0.006 (12) | 0.001 (12) | −0.024 (10) |
C25 | 0.046 (12) | 0.037 (10) | 0.055 (12) | −0.015 (9) | −0.005 (10) | 0.010 (9) |
C26 | 0.099 (19) | 0.084 (17) | 0.063 (14) | 0.006 (16) | −0.007 (15) | 0.033 (13) |
C27 | 0.10 (2) | 0.083 (19) | 0.09 (2) | 0.010 (17) | 0.013 (18) | 0.024 (16) |
C28 | 0.08 (2) | 0.080 (19) | 0.069 (17) | −0.004 (15) | 0.015 (15) | 0.006 (14) |
C29 | 0.11 (3) | 0.10 (2) | 0.12 (3) | 0.02 (2) | 0.04 (2) | 0.02 (2) |
C30 | 0.073 (18) | 0.060 (15) | 0.10 (2) | 0.009 (13) | 0.033 (16) | 0.022 (15) |
C31 | 0.13 (2) | 0.109 (16) | 0.116 (16) | −0.029 (13) | −0.030 (14) | −0.017 (12) |
C32 | 0.13 (2) | 0.109 (16) | 0.116 (16) | −0.029 (13) | −0.030 (14) | −0.017 (12) |
C33 | 0.13 (2) | 0.109 (16) | 0.116 (16) | −0.029 (13) | −0.030 (14) | −0.017 (12) |
C34 | 0.08 (2) | 0.057 (15) | 0.11 (2) | 0.002 (15) | 0.008 (17) | −0.008 (15) |
C35 | 0.077 (18) | 0.045 (13) | 0.092 (18) | −0.018 (12) | −0.009 (15) | −0.002 (13) |
C36 | 0.066 (16) | 0.035 (12) | 0.105 (19) | −0.015 (11) | −0.018 (15) | −0.001 (12) |
C37 | 0.056 (11) | 0.042 (9) | 0.121 (17) | −0.001 (8) | 0.022 (12) | −0.010 (11) |
C38 | 0.056 (11) | 0.042 (9) | 0.121 (17) | −0.001 (8) | 0.022 (12) | −0.010 (11) |
C39 | 0.074 (18) | 0.033 (11) | 0.083 (17) | 0.008 (11) | 0.002 (15) | −0.013 (12) |
C40 | 0.068 (16) | 0.050 (13) | 0.060 (14) | 0.007 (12) | 0.029 (13) | −0.001 (11) |
C41 | 0.075 (17) | 0.037 (10) | 0.075 (15) | 0.004 (13) | 0.024 (13) | −0.005 (12) |
C42 | 0.103 (12) | 0.140 (14) | 0.021 (5) | −0.020 (11) | 0.005 (8) | −0.001 (8) |
C43 | 0.103 (12) | 0.140 (14) | 0.021 (5) | −0.020 (11) | 0.005 (8) | −0.001 (8) |
C44 | 0.11 (2) | 0.22 (2) | 0.120 (17) | −0.051 (18) | −0.019 (14) | −0.013 (18) |
C45 | 0.11 (2) | 0.22 (2) | 0.120 (17) | −0.051 (18) | −0.019 (14) | −0.013 (18) |
C46 | 0.11 (2) | 0.22 (2) | 0.120 (17) | −0.051 (18) | −0.019 (14) | −0.013 (18) |
C47 | 0.103 (12) | 0.140 (14) | 0.021 (5) | −0.020 (11) | 0.005 (8) | −0.001 (8) |
U1—O2 | 1.723 (17) | C20—H20 | 0.9300 |
U1—O1 | 1.760 (15) | C21—C22 | 1.47 (2) |
U1—O4 | 2.315 (14) | C22—C23 | 1.43 (3) |
U1—O5 | 2.322 (17) | C23—C24 | 1.39 (3) |
U1—O3 | 2.358 (14) | C23—H23 | 0.9300 |
U1—O6 | 2.399 (14) | C24—C25 | 1.48 (2) |
U1—O7 | 2.406 (16) | C25—C26 | 1.3900 |
O3—C22 | 1.26 (2) | C25—C30 | 1.3900 |
O4—C24 | 1.23 (2) | C26—C27 | 1.3900 |
O5—C7 | 1.26 (3) | C26—H26 | 0.9300 |
O6—C9 | 1.25 (2) | C27—C28 | 1.3900 |
O7—C39 | 1.25 (3) | C27—H27 | 0.9300 |
C1—C2 | 1.3900 | C28—C29 | 1.3900 |
C1—C6 | 1.3900 | C28—H28 | 0.9300 |
C1—H1 | 0.9300 | C29—C30 | 1.3900 |
C2—C3 | 1.3900 | C29—H29 | 0.9300 |
C2—H2 | 0.9300 | C30—H30 | 0.9300 |
C3—C4 | 1.3900 | C31—C32 | 1.3900 |
C3—H3 | 0.9300 | C31—C36 | 1.3900 |
C4—C5 | 1.3900 | C31—H31 | 0.9300 |
C4—H4 | 0.9300 | C32—C33 | 1.3900 |
C5—C6 | 1.3900 | C32—H32 | 0.9300 |
C5—H5 | 0.9300 | C33—C34 | 1.3900 |
C6—C7 | 1.46 (3) | C33—H33 | 0.9300 |
C7—C8 | 1.38 (3) | C34—C35 | 1.3900 |
C8—C9 | 1.40 (3) | C34—H34 | 0.9300 |
C8—H8 | 0.9300 | C35—C36 | 1.3900 |
C9—C10 | 1.46 (2) | C35—H35 | 0.9300 |
C10—C11 | 1.3900 | C36—C37 | 1.46 (3) |
C10—C15 | 1.3900 | C37—C38 | 1.32 (3) |
C11—C12 | 1.3900 | C37—H37 | 0.9300 |
C11—H11 | 0.9300 | C38—C39 | 1.46 (3) |
C12—C13 | 1.3900 | C38—H38 | 0.9300 |
C12—H12 | 0.9300 | C39—C40 | 1.44 (3) |
C13—C14 | 1.3900 | C40—C41 | 1.32 (3) |
C13—H13 | 0.9300 | C40—H40 | 0.9300 |
C14—C15 | 1.3900 | C41—C42 | 1.43 (2) |
C14—H14 | 0.9300 | C41—H41 | 0.9300 |
C15—H15 | 0.9300 | C42—C43 | 1.3900 |
C16—C17 | 1.3900 | C42—C47 | 1.3900 |
C16—C21 | 1.3900 | C43—C44 | 1.3900 |
C16—H16 | 0.9300 | C43—H43 | 0.9300 |
C17—C18 | 1.3900 | C44—C45 | 1.3900 |
C17—H17 | 0.9300 | C44—H44 | 0.9300 |
C18—C19 | 1.3900 | C45—C46 | 1.3900 |
C18—H18 | 0.9300 | C45—H45 | 0.9300 |
C19—C20 | 1.3900 | C46—C47 | 1.3900 |
C19—H19 | 0.9300 | C46—H46 | 0.9300 |
C20—C21 | 1.3900 | C47—H47 | 0.9300 |
O2—U1—O1 | 178.1 (8) | C21—C20—H20 | 120.0 |
O2—U1—O4 | 89.8 (6) | C19—C20—H20 | 120.0 |
O1—U1—O4 | 88.8 (6) | C20—C21—C16 | 120.0 |
O2—U1—O5 | 90.6 (8) | C20—C21—C22 | 120.6 (13) |
O1—U1—O5 | 90.2 (8) | C16—C21—C22 | 119.4 (13) |
O4—U1—O5 | 73.7 (5) | O3—C22—C23 | 122.0 (19) |
O2—U1—O3 | 88.9 (7) | O3—C22—C21 | 116.2 (17) |
O1—U1—O3 | 89.4 (7) | C23—C22—C21 | 121.7 (18) |
O4—U1—O3 | 70.2 (5) | C24—C23—C22 | 124 (2) |
O5—U1—O3 | 143.9 (5) | C24—C23—H23 | 118.1 |
O2—U1—O6 | 93.3 (7) | C22—C23—H23 | 118.1 |
O1—U1—O6 | 88.7 (8) | O4—C24—C23 | 123 (2) |
O4—U1—O6 | 143.3 (6) | O4—C24—C25 | 117.9 (18) |
O5—U1—O6 | 69.7 (6) | C23—C24—C25 | 118.8 (19) |
O3—U1—O6 | 146.3 (6) | C26—C25—C30 | 120.0 |
O2—U1—O7 | 88.0 (6) | C26—C25—C24 | 124.5 (13) |
O1—U1—O7 | 92.4 (6) | C30—C25—C24 | 115.4 (13) |
O4—U1—O7 | 144.8 (5) | C27—C26—C25 | 120.0 |
O5—U1—O7 | 141.4 (5) | C27—C26—H26 | 120.0 |
O3—U1—O7 | 74.6 (5) | C25—C26—H26 | 120.0 |
O6—U1—O7 | 71.9 (6) | C26—C27—C28 | 120.0 |
C22—O3—U1 | 138.2 (13) | C26—C27—H27 | 120.0 |
C24—O4—U1 | 139.2 (15) | C28—C27—H27 | 120.0 |
C7—O5—U1 | 139.6 (18) | C27—C28—C29 | 120.0 |
C9—O6—U1 | 135.0 (17) | C27—C28—H28 | 120.0 |
C39—O7—U1 | 155.6 (14) | C29—C28—H28 | 120.0 |
C2—C1—C6 | 120.0 | C30—C29—C28 | 120.0 |
C2—C1—H1 | 120.0 | C30—C29—H29 | 120.0 |
C6—C1—H1 | 120.0 | C28—C29—H29 | 120.0 |
C3—C2—C1 | 120.0 | C29—C30—C25 | 120.0 |
C3—C2—H2 | 120.0 | C29—C30—H30 | 120.0 |
C1—C2—H2 | 120.0 | C25—C30—H30 | 120.0 |
C4—C3—C2 | 120.0 | C32—C31—C36 | 120.0 |
C4—C3—H3 | 120.0 | C32—C31—H31 | 120.0 |
C2—C3—H3 | 120.0 | C36—C31—H31 | 120.0 |
C3—C4—C5 | 120.0 | C33—C32—C31 | 120.0 |
C3—C4—H4 | 120.0 | C33—C32—H32 | 120.0 |
C5—C4—H4 | 120.0 | C31—C32—H32 | 120.0 |
C6—C5—C4 | 120.0 | C34—C33—C32 | 120.0 |
C6—C5—H5 | 120.0 | C34—C33—H33 | 120.0 |
C4—C5—H5 | 120.0 | C32—C33—H33 | 120.0 |
C5—C6—C1 | 120.0 | C33—C34—C35 | 120.0 |
C5—C6—C7 | 121.5 (16) | C33—C34—H34 | 120.0 |
C1—C6—C7 | 118.5 (16) | C35—C34—H34 | 120.0 |
O5—C7—C8 | 119 (2) | C36—C35—C34 | 120.0 |
O5—C7—C6 | 116 (2) | C36—C35—H35 | 120.0 |
C8—C7—C6 | 125 (2) | C34—C35—H35 | 120.0 |
C7—C8—C9 | 128 (2) | C35—C36—C31 | 120.0 |
C7—C8—H8 | 116.0 | C35—C36—C37 | 118.6 (17) |
C9—C8—H8 | 116.0 | C31—C36—C37 | 121.3 (17) |
O6—C9—C8 | 122 (2) | C38—C37—C36 | 130 (2) |
O6—C9—C10 | 116.3 (19) | C38—C37—H37 | 115.2 |
C8—C9—C10 | 121.6 (19) | C36—C37—H37 | 115.2 |
C11—C10—C15 | 120.0 | C37—C38—C39 | 123 (2) |
C11—C10—C9 | 117.3 (15) | C37—C38—H38 | 118.6 |
C15—C10—C9 | 122.5 (15) | C39—C38—H38 | 118.6 |
C10—C11—C12 | 120.0 | O7—C39—C40 | 123 (2) |
C10—C11—H11 | 120.0 | O7—C39—C38 | 118 (2) |
C12—C11—H11 | 120.0 | C40—C39—C38 | 119 (2) |
C13—C12—C11 | 120.0 | C41—C40—C39 | 123 (2) |
C13—C12—H12 | 120.0 | C41—C40—H40 | 118.7 |
C11—C12—H12 | 120.0 | C39—C40—H40 | 118.7 |
C12—C13—C14 | 120.0 | C40—C41—C42 | 126 (2) |
C12—C13—H13 | 120.0 | C40—C41—H41 | 116.9 |
C14—C13—H13 | 120.0 | C42—C41—H41 | 116.9 |
C13—C14—C15 | 120.0 | C43—C42—C47 | 120.0 |
C13—C14—H14 | 120.0 | C43—C42—C41 | 126.0 (14) |
C15—C14—H14 | 120.0 | C47—C42—C41 | 113.8 (15) |
C14—C15—C10 | 120.0 | C42—C43—C44 | 120.0 |
C14—C15—H15 | 120.0 | C42—C43—H43 | 120.0 |
C10—C15—H15 | 120.0 | C44—C43—H43 | 120.0 |
C17—C16—C21 | 120.0 | C43—C44—C45 | 120.0 |
C17—C16—H16 | 120.0 | C43—C44—H44 | 120.0 |
C21—C16—H16 | 120.0 | C45—C44—H44 | 120.0 |
C16—C17—C18 | 120.0 | C46—C45—C44 | 120.0 |
C16—C17—H17 | 120.0 | C46—C45—H45 | 120.0 |
C18—C17—H17 | 120.0 | C44—C45—H45 | 120.0 |
C19—C18—C17 | 120.0 | C45—C46—C47 | 120.0 |
C19—C18—H18 | 120.0 | C45—C46—H46 | 120.0 |
C17—C18—H18 | 120.0 | C47—C46—H46 | 120.0 |
C18—C19—C20 | 120.0 | C46—C47—C42 | 120.0 |
C18—C19—H19 | 120.0 | C46—C47—H47 | 120.0 |
C20—C19—H19 | 120.0 | C42—C47—H47 | 120.0 |
C21—C20—C19 | 120.0 | ||
O2—U1—O3—C22 | 77 (2) | C9—C10—C15—C14 | 175.1 (19) |
O1—U1—O3—C22 | −102 (2) | C21—C16—C17—C18 | 0.0 |
O4—U1—O3—C22 | −13 (2) | C16—C17—C18—C19 | 0.0 |
O5—U1—O3—C22 | −12 (3) | C17—C18—C19—C20 | 0.0 |
O6—U1—O3—C22 | 171 (2) | C18—C19—C20—C21 | 0.0 |
O7—U1—O3—C22 | 165 (2) | C19—C20—C21—C16 | 0.0 |
O2—U1—O4—C24 | −66 (2) | C19—C20—C21—C22 | 178.1 (16) |
O1—U1—O4—C24 | 112 (2) | C17—C16—C21—C20 | 0.0 |
O5—U1—O4—C24 | −157 (2) | C17—C16—C21—C22 | −178.1 (16) |
O3—U1—O4—C24 | 23 (2) | U1—O3—C22—C23 | 6 (3) |
O6—U1—O4—C24 | −161 (2) | U1—O3—C22—C21 | −176.5 (13) |
O7—U1—O4—C24 | 20 (3) | C20—C21—C22—O3 | −160.4 (15) |
O2—U1—O5—C7 | 66 (3) | C16—C21—C22—O3 | 18 (2) |
O1—U1—O5—C7 | −116 (3) | C20—C21—C22—C23 | 17 (2) |
O4—U1—O5—C7 | 156 (3) | C16—C21—C22—C23 | −164.8 (16) |
O3—U1—O5—C7 | 155 (3) | O3—C22—C23—C24 | 3 (3) |
O6—U1—O5—C7 | −27 (3) | C21—C22—C23—C24 | −174 (2) |
O7—U1—O5—C7 | −22 (4) | U1—O4—C24—C23 | −24 (3) |
O2—U1—O6—C9 | −64 (3) | U1—O4—C24—C25 | 161.6 (13) |
O1—U1—O6—C9 | 116 (3) | C22—C23—C24—O4 | 4 (4) |
O4—U1—O6—C9 | 30 (3) | C22—C23—C24—C25 | 179.0 (19) |
O5—U1—O6—C9 | 25 (2) | O4—C24—C25—C26 | −166.6 (15) |
O3—U1—O6—C9 | −157 (2) | C23—C24—C25—C26 | 18 (2) |
O7—U1—O6—C9 | −151 (3) | O4—C24—C25—C30 | 10 (2) |
O2—U1—O7—C39 | 95 (4) | C23—C24—C25—C30 | −164.7 (17) |
O1—U1—O7—C39 | −83 (4) | C30—C25—C26—C27 | 0.0 |
O4—U1—O7—C39 | 8 (5) | C24—C25—C26—C27 | 176.7 (15) |
O5—U1—O7—C39 | −176 (4) | C25—C26—C27—C28 | 0.0 |
O3—U1—O7—C39 | 6 (4) | C26—C27—C28—C29 | 0.0 |
O6—U1—O7—C39 | −171 (4) | C27—C28—C29—C30 | 0.0 |
C6—C1—C2—C3 | 0.0 | C28—C29—C30—C25 | 0.0 |
C1—C2—C3—C4 | 0.0 | C26—C25—C30—C29 | 0.0 |
C2—C3—C4—C5 | 0.0 | C24—C25—C30—C29 | −177.0 (14) |
C3—C4—C5—C6 | 0.0 | C36—C31—C32—C33 | 0.0 |
C4—C5—C6—C1 | 0.0 | C31—C32—C33—C34 | 0.0 |
C4—C5—C6—C7 | −179 (2) | C32—C33—C34—C35 | 0.0 |
C2—C1—C6—C5 | 0.0 | C33—C34—C35—C36 | 0.0 |
C2—C1—C6—C7 | 179.1 (19) | C34—C35—C36—C31 | 0.0 |
U1—O5—C7—C8 | 22 (5) | C34—C35—C36—C37 | −177.1 (16) |
U1—O5—C7—C6 | −158.6 (19) | C32—C31—C36—C35 | 0.0 |
C5—C6—C7—O5 | −155 (2) | C32—C31—C36—C37 | 177.0 (17) |
C1—C6—C7—O5 | 26 (3) | C35—C36—C37—C38 | 15 (3) |
C5—C6—C7—C8 | 25 (3) | C31—C36—C37—C38 | −162 (2) |
C1—C6—C7—C8 | −154 (2) | C36—C37—C38—C39 | 178.3 (19) |
O5—C7—C8—C9 | 1 (5) | U1—O7—C39—C40 | 61 (5) |
C6—C7—C8—C9 | −178 (2) | U1—O7—C39—C38 | −115 (4) |
U1—O6—C9—C8 | −20 (4) | C37—C38—C39—O7 | 9 (3) |
U1—O6—C9—C10 | 162.5 (15) | C37—C38—C39—C40 | −167 (2) |
C7—C8—C9—O6 | −1 (5) | O7—C39—C40—C41 | 5 (4) |
C7—C8—C9—C10 | 177 (2) | C38—C39—C40—C41 | −179 (2) |
O6—C9—C10—C11 | −21 (3) | C39—C40—C41—C42 | 179 (2) |
C8—C9—C10—C11 | 162 (2) | C40—C41—C42—C43 | −3 (3) |
O6—C9—C10—C15 | 164.3 (19) | C40—C41—C42—C47 | −178 (2) |
C8—C9—C10—C15 | −14 (3) | C47—C42—C43—C44 | 0.0 |
C15—C10—C11—C12 | 0.0 | C41—C42—C43—C44 | −175 (2) |
C9—C10—C11—C12 | −175.3 (18) | C42—C43—C44—C45 | 0.0 |
C10—C11—C12—C13 | 0.0 | C43—C44—C45—C46 | 0.0 |
C11—C12—C13—C14 | 0.0 | C44—C45—C46—C47 | 0.0 |
C12—C13—C14—C15 | 0.0 | C45—C46—C47—C42 | 0.0 |
C13—C14—C15—C10 | 0.0 | C43—C42—C47—C46 | 0.0 |
C11—C10—C15—C14 | 0.0 | C41—C42—C47—C46 | 175.2 (19) |