(Di­benzyl­acetone-κO)(1,3-di­phenyl­propane-1,3-dionato-κ²O,O′)­dioxouranium(VI)

In the title compound, [UO₂(C₁₅H₉O₂)₂(C₁₇H₁₈O)] or [UO₂(DBM)₂(DBA)], where DBM is di­benzoyl methanate and DBA is di­benzyl­acetone, the U^VI atom is coordinated by seven O atoms in a distorted pentagonal–bipyramidal geometry. The di­phenyl­propane-1,3-dionate system acts as a chelating ligand and coordinates through both of its ketonate O atoms, while the DBA ligand coordinates through the O atom. The average U—O distances for U—O(uranyl) [1.742 (2) Å], U—O(diketonate) [2.349 (2) Å] and U—O(DBA) [2.406 (2) Å] are within normal ranges. The DBA mol­ecule retains its trans–trans geometry in the structure.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.031 Å
• R factor = 0.070
• wR factor = 0.267
• Data-to-parameter ratio = 19.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT241_ALERT_2_A Check High   U(eq) as Compared to Neighbors ....         O5
PLAT241_ALERT_2_A Check High   U(eq) as Compared to Neighbors ....         O6

Alert level B
PLAT027_ALERT_3_B _diffrn_reflns_theta_full (too) Low ............      24.97 Deg.
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....        C29
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....        C44
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....        C46
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C43
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C47
PLAT342_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         31

Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.267
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         45 Perc.
PLAT084_ALERT_2_C High R2 Value ..................................       0.27
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....         36
PLAT213_ALERT_2_C Atom O5      has ADP max/min Ratio .............       3.60 prolat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.26 Ratio
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         O3
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C12
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C15
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C18
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C23
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C31
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C33
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         U1
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C9
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C10
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C11
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C22
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C25
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C28
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C36

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  25 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
   0 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

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.

(Dibenzylacetone-κO)(1,3-diphenylpropane-1,3-dionato- κ²O,O')dioxouranium(VI)

Crystal data

[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) Å^3	Plate, orange
Z = 8	0.30 × 0.24 × 0.15 mm

Data collection

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

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.070	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.267	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.067P)^2 + 334.1165P] where P = (Fo^2 + 2Fc^2)/3
7148 reflections	(Δ/σ)max < 0.001
370 parameters	Δρmax = 3.22 e Å^−3
0 restraints	Δρmin = −2.38 e Å^−3

Special details

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

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 (Ų)

	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*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Geometric parameters (Å, º)

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)