Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806040591/dn2071sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806040591/dn2071Isup2.hkl |
CCDC reference: 627489
Key indicators
- Single-crystal X-ray study
- T = 110 K
- Mean (C-C) = 0.006 Å
- R factor = 0.021
- wR factor = 0.058
- Data-to-parameter ratio = 17.6
checkCIF/PLATON results
No syntax errors found
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.514 0.746 Tmin and Tmax expected: 0.463 0.746 RR = 1.110 Please check that your absorption correction is appropriate. PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.12 PLAT432_ALERT_2_C Short Inter X...Y Contact Cl1 .. C10 .. 3.18 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact Cl1 .. C5 .. 3.20 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact N1 .. C13 .. 2.98 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact N1 .. C12 .. 3.02 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact N1 .. C7 .. 3.04 Ang. PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.40 Ratio
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 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 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: COLLECT (Nonius, 1998); cell refinement: HKL-2000 (Otwinowski & Minor, 1997); data reduction: HKL-2000; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: SHELXTL (Bruker, 1999) and PLATON (Spek, 2003).
[UCl2(C10H15)2(C2H3N)] | Z = 2 |
Mr = 620.42 | F(000) = 596 |
Triclinic, P1 | Dx = 1.800 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 8.6352 (4) Å | Cell parameters from 54071 reflections |
b = 9.4663 (6) Å | θ = 3.1–25.7° |
c = 14.7519 (11) Å | µ = 7.33 mm−1 |
α = 85.405 (4)° | T = 110 K |
β = 89.476 (5)° | Platelet, translucent dark orange |
γ = 72.268 (4)° | 0.21 × 0.09 × 0.04 mm |
V = 1144.74 (13) Å3 |
Nonius Kappa-CCD area-detector diffractometer | 4339 independent reflections |
Radiation source: fine-focus sealed tube | 4126 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.051 |
two φ and eight ω scans with 2° steps | θmax = 25.7°, θmin = 3.1° |
Absorption correction: multi-scan (SCALEPACK; Otwinowski & Minor, 1997) | h = 0→10 |
Tmin = 0.514, Tmax = 0.746 | k = −10→11 |
54071 measured reflections | l = −17→17 |
Refinement on F2 | Primary atom site location: heavy-atom method |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.021 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.058 | H-atom parameters constrained |
S = 1.10 | w = 1/[σ2(Fo2) + (0.0352P)2 + 1.5058P] where P = (Fo2 + 2Fc2)/3 |
4339 reflections | (Δ/σ)max = 0.002 |
246 parameters | Δρmax = 0.80 e Å−3 |
0 restraints | Δρmin = −1.11 e Å−3 |
Experimental. crystal-to-detector distance 30 mm 1H NMR of [(C5Me5)2UCl2] (acetonitrile, 296 K, δ): 12.72 (s, w1/2 = 20 Hz, C5Me5) |
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 | 0.724412 (15) | 0.728304 (14) | 0.738848 (9) | 0.01569 (6) | |
Cl1 | 1.03459 (11) | 0.71180 (11) | 0.74998 (7) | 0.0243 (2) | |
Cl2 | 0.75967 (13) | 0.81074 (12) | 0.56601 (7) | 0.0283 (2) | |
N1 | 0.4460 (4) | 0.7816 (4) | 0.6600 (2) | 0.0231 (7) | |
C1 | 0.3287 (5) | 0.8167 (4) | 0.6171 (3) | 0.0228 (8) | |
C2 | 0.1809 (5) | 0.8640 (5) | 0.5611 (3) | 0.0309 (10) | |
H2A | 0.1754 | 0.9552 | 0.5259 | 0.046* | |
H2B | 0.0879 | 0.8795 | 0.5996 | 0.046* | |
H2C | 0.1820 | 0.7886 | 0.5211 | 0.046* | |
C3 | 0.6255 (5) | 0.4820 (4) | 0.7786 (3) | 0.0189 (8) | |
C4 | 0.7580 (5) | 0.4588 (4) | 0.8389 (3) | 0.0193 (8) | |
C5 | 0.9010 (5) | 0.4328 (4) | 0.7874 (3) | 0.0181 (8) | |
C6 | 0.8583 (5) | 0.4414 (4) | 0.6945 (3) | 0.0200 (8) | |
C7 | 0.6865 (5) | 0.4705 (4) | 0.6890 (3) | 0.0191 (8) | |
C8 | 0.4532 (5) | 0.4948 (5) | 0.8067 (3) | 0.0264 (9) | |
H8A | 0.4469 | 0.3984 | 0.8286 | 0.040* | |
H8B | 0.3809 | 0.5326 | 0.7553 | 0.040* | |
H8C | 0.4223 | 0.5614 | 0.8541 | 0.040* | |
C9 | 0.7555 (5) | 0.4326 (5) | 0.9410 (3) | 0.0253 (9) | |
H9A | 0.6496 | 0.4839 | 0.9625 | 0.038* | |
H9B | 0.8352 | 0.4693 | 0.9677 | 0.038* | |
H9C | 0.7803 | 0.3279 | 0.9577 | 0.038* | |
C10 | 1.0714 (5) | 0.3791 (5) | 0.8259 (3) | 0.0253 (9) | |
H10A | 1.0799 | 0.4372 | 0.8750 | 0.038* | |
H10B | 1.1463 | 0.3894 | 0.7792 | 0.038* | |
H10C | 1.0968 | 0.2763 | 0.8481 | 0.038* | |
C11 | 0.9717 (6) | 0.4107 (5) | 0.6162 (3) | 0.0294 (9) | |
H11A | 1.0135 | 0.3052 | 0.6117 | 0.044* | |
H11B | 1.0602 | 0.4497 | 0.6256 | 0.044* | |
H11C | 0.9142 | 0.4575 | 0.5609 | 0.044* | |
C12 | 0.5930 (6) | 0.4698 (5) | 0.6028 (3) | 0.0285 (9) | |
H12A | 0.6163 | 0.5373 | 0.5564 | 0.043* | |
H12B | 0.4786 | 0.5005 | 0.6146 | 0.043* | |
H12C | 0.6250 | 0.3712 | 0.5826 | 0.043* | |
C13 | 0.4792 (5) | 0.9322 (4) | 0.8255 (3) | 0.0235 (8) | |
C14 | 0.5977 (5) | 0.8661 (4) | 0.8942 (3) | 0.0222 (8) | |
C15 | 0.7387 (5) | 0.9096 (4) | 0.8737 (3) | 0.0211 (8) | |
C16 | 0.7048 (5) | 1.0027 (4) | 0.7904 (3) | 0.0217 (8) | |
C17 | 0.5443 (5) | 1.0170 (4) | 0.7613 (3) | 0.0220 (8) | |
C18 | 0.3060 (5) | 0.9308 (5) | 0.8311 (3) | 0.0313 (10) | |
H18A | 0.3033 | 0.8299 | 0.8353 | 0.047* | |
H18B | 0.2469 | 0.9836 | 0.7776 | 0.047* | |
H18C | 0.2570 | 0.9781 | 0.8839 | 0.047* | |
C19 | 0.5676 (6) | 0.7902 (5) | 0.9838 (3) | 0.0291 (9) | |
H19A | 0.5160 | 0.8641 | 1.0246 | 0.044* | |
H19B | 0.6693 | 0.7281 | 1.0100 | 0.044* | |
H19C | 0.4983 | 0.7304 | 0.9738 | 0.044* | |
C20 | 0.8851 (5) | 0.8804 (5) | 0.9341 (3) | 0.0312 (10) | |
H20A | 0.8660 | 0.9560 | 0.9761 | 0.047* | |
H20B | 0.9776 | 0.8815 | 0.8978 | 0.047* | |
H20C | 0.9057 | 0.7848 | 0.9672 | 0.047* | |
C21 | 0.8147 (6) | 1.0827 (5) | 0.7458 (3) | 0.0295 (10) | |
H21A | 0.7955 | 1.0948 | 0.6812 | 0.044* | |
H21B | 0.9260 | 1.0258 | 0.7587 | 0.044* | |
H21C | 0.7929 | 1.1787 | 0.7689 | 0.044* | |
C22 | 0.4579 (6) | 1.1169 (5) | 0.6803 (3) | 0.0308 (10) | |
H22A | 0.4483 | 1.2184 | 0.6895 | 0.046* | |
H22B | 0.3516 | 1.1066 | 0.6734 | 0.046* | |
H22C | 0.5192 | 1.0891 | 0.6264 | 0.046* |
U11 | U22 | U33 | U12 | U13 | U23 | |
U1 | 0.01395 (9) | 0.01421 (8) | 0.01850 (9) | −0.00363 (6) | 0.00022 (5) | −0.00158 (5) |
Cl1 | 0.0159 (5) | 0.0222 (5) | 0.0351 (5) | −0.0063 (4) | 0.0005 (4) | −0.0019 (4) |
Cl2 | 0.0291 (5) | 0.0322 (5) | 0.0224 (5) | −0.0094 (4) | 0.0015 (4) | 0.0038 (4) |
N1 | 0.0209 (18) | 0.0209 (17) | 0.0249 (18) | −0.0022 (14) | −0.0028 (15) | −0.0024 (14) |
C1 | 0.028 (2) | 0.0188 (19) | 0.022 (2) | −0.0083 (17) | 0.0059 (17) | −0.0023 (16) |
C2 | 0.020 (2) | 0.037 (2) | 0.033 (2) | −0.0069 (18) | −0.0061 (17) | 0.0046 (19) |
C3 | 0.0175 (19) | 0.0150 (18) | 0.025 (2) | −0.0066 (15) | −0.0001 (15) | 0.0005 (15) |
C4 | 0.024 (2) | 0.0182 (18) | 0.0169 (19) | −0.0077 (15) | 0.0021 (15) | −0.0029 (15) |
C5 | 0.0159 (19) | 0.0127 (17) | 0.024 (2) | −0.0023 (14) | 0.0006 (15) | −0.0015 (15) |
C6 | 0.022 (2) | 0.0160 (18) | 0.022 (2) | −0.0050 (15) | 0.0062 (16) | −0.0032 (15) |
C7 | 0.019 (2) | 0.0153 (18) | 0.021 (2) | −0.0033 (15) | −0.0046 (15) | 0.0003 (15) |
C8 | 0.018 (2) | 0.027 (2) | 0.035 (2) | −0.0104 (17) | 0.0007 (17) | 0.0022 (18) |
C9 | 0.028 (2) | 0.025 (2) | 0.021 (2) | −0.0058 (17) | 0.0003 (16) | 0.0028 (16) |
C10 | 0.016 (2) | 0.025 (2) | 0.033 (2) | −0.0030 (16) | −0.0027 (16) | 0.0014 (17) |
C11 | 0.034 (2) | 0.028 (2) | 0.024 (2) | −0.0049 (18) | 0.0089 (18) | −0.0041 (17) |
C12 | 0.033 (2) | 0.023 (2) | 0.028 (2) | −0.0073 (18) | −0.0085 (18) | −0.0031 (17) |
C13 | 0.021 (2) | 0.022 (2) | 0.030 (2) | −0.0070 (16) | 0.0027 (16) | −0.0095 (17) |
C14 | 0.025 (2) | 0.0198 (19) | 0.022 (2) | −0.0070 (16) | 0.0054 (16) | −0.0060 (16) |
C15 | 0.021 (2) | 0.0171 (19) | 0.024 (2) | −0.0039 (15) | 0.0025 (16) | −0.0063 (15) |
C16 | 0.022 (2) | 0.0150 (18) | 0.027 (2) | −0.0036 (16) | 0.0001 (16) | −0.0049 (16) |
C17 | 0.021 (2) | 0.0158 (18) | 0.028 (2) | −0.0033 (15) | −0.0001 (16) | −0.0052 (16) |
C18 | 0.017 (2) | 0.035 (2) | 0.042 (3) | −0.0051 (18) | 0.0056 (18) | −0.013 (2) |
C19 | 0.040 (3) | 0.023 (2) | 0.024 (2) | −0.0092 (19) | 0.0098 (18) | −0.0068 (17) |
C20 | 0.026 (2) | 0.040 (3) | 0.028 (2) | −0.0096 (19) | 0.0019 (18) | −0.0060 (19) |
C21 | 0.033 (2) | 0.021 (2) | 0.037 (3) | −0.0121 (18) | 0.0050 (19) | −0.0038 (18) |
C22 | 0.031 (2) | 0.021 (2) | 0.037 (3) | −0.0029 (18) | −0.0059 (19) | 0.0001 (18) |
U1—Cl1 | 2.6410 (9) | C10—H10A | 0.9600 |
U1—Cl2 | 2.6484 (10) | C10—H10B | 0.9600 |
U1—N1 | 2.570 (3) | C10—H10C | 0.9600 |
U1—C3 | 2.738 (4) | C11—H11A | 0.9600 |
U1—C4 | 2.779 (4) | C11—H11B | 0.9600 |
U1—C5 | 2.787 (4) | C11—H11C | 0.9600 |
U1—C6 | 2.739 (4) | C12—H12A | 0.9600 |
U1—C7 | 2.717 (4) | C12—H12B | 0.9600 |
U1—C13 | 2.775 (4) | C12—H12C | 0.9600 |
U1—C14 | 2.777 (4) | C13—C14 | 1.411 (6) |
U1—C15 | 2.756 (4) | C13—C17 | 1.415 (6) |
U1—C16 | 2.720 (4) | C13—C18 | 1.501 (6) |
U1—C17 | 2.747 (4) | C14—C15 | 1.422 (6) |
N1—C1 | 1.144 (5) | C14—C19 | 1.513 (6) |
C1—C2 | 1.457 (6) | C15—C16 | 1.430 (6) |
C2—H2A | 0.9600 | C15—C20 | 1.496 (6) |
C2—H2B | 0.9600 | C16—C17 | 1.418 (6) |
C2—H2C | 0.9600 | C16—C21 | 1.502 (6) |
C3—C4 | 1.409 (5) | C17—C22 | 1.512 (6) |
C3—C7 | 1.418 (6) | C18—H18A | 0.9600 |
C3—C8 | 1.513 (5) | C18—H18B | 0.9600 |
C4—C5 | 1.412 (5) | C18—H18C | 0.9600 |
C4—C9 | 1.507 (5) | C19—H19A | 0.9600 |
C5—C6 | 1.411 (6) | C19—H19B | 0.9600 |
C5—C10 | 1.504 (5) | C19—H19C | 0.9600 |
C6—C7 | 1.426 (6) | C20—H20A | 0.9600 |
C6—C11 | 1.497 (5) | C20—H20B | 0.9600 |
C7—C12 | 1.514 (6) | C20—H20C | 0.9600 |
C8—H8A | 0.9600 | C21—H21A | 0.9600 |
C8—H8B | 0.9600 | C21—H21B | 0.9600 |
C8—H8C | 0.9600 | C21—H21C | 0.9600 |
C9—H9A | 0.9600 | C22—H22A | 0.9600 |
C9—H9B | 0.9600 | C22—H22B | 0.9600 |
C9—H9C | 0.9600 | C22—H22C | 0.9600 |
Cl1—U1—Cl2 | 82.80 (3) | C10—C5—U1 | 125.7 (3) |
Cl2—U1—N1 | 73.10 (8) | C5—C6—C7 | 107.4 (3) |
Cl1—U1—N1 | 155.87 (8) | C5—C6—C11 | 127.0 (4) |
U1—N1—C1 | 171.3 (3) | C7—C6—C11 | 125.3 (4) |
N1—C1—C2 | 178.6 (5) | C5—C6—U1 | 77.1 (2) |
N1—U1—C7 | 70.21 (11) | C7—C6—U1 | 74.0 (2) |
Cl1—U1—C7 | 111.53 (8) | C11—C6—U1 | 119.4 (3) |
Cl2—U1—C7 | 89.80 (9) | C3—C7—C6 | 107.9 (3) |
N1—U1—C16 | 100.89 (11) | C3—C7—C12 | 127.2 (4) |
Cl1—U1—C16 | 78.47 (9) | C6—C7—C12 | 124.5 (4) |
Cl2—U1—C16 | 91.92 (9) | C3—C7—U1 | 75.7 (2) |
C7—U1—C16 | 169.99 (12) | C6—C7—U1 | 75.7 (2) |
N1—U1—C3 | 73.41 (11) | C12—C7—U1 | 120.3 (3) |
Cl1—U1—C3 | 120.91 (8) | C3—C8—H8A | 109.5 |
Cl2—U1—C3 | 118.50 (9) | C3—C8—H8B | 109.5 |
C7—U1—C3 | 30.14 (12) | H8A—C8—H8B | 109.5 |
C16—U1—C3 | 144.29 (12) | C3—C8—H8C | 109.5 |
N1—U1—C6 | 98.12 (11) | H8A—C8—H8C | 109.5 |
Cl1—U1—C6 | 81.25 (9) | H8B—C8—H8C | 109.5 |
Cl2—U1—C6 | 86.78 (9) | C4—C9—H9A | 109.5 |
C7—U1—C6 | 30.29 (12) | C4—C9—H9B | 109.5 |
C16—U1—C6 | 159.68 (13) | H9A—C9—H9B | 109.5 |
C3—U1—C6 | 49.65 (11) | C4—C9—H9C | 109.5 |
N1—U1—C17 | 71.32 (11) | H9A—C9—H9C | 109.5 |
Cl1—U1—C17 | 107.63 (9) | H9B—C9—H9C | 109.5 |
Cl2—U1—C17 | 88.44 (9) | C5—C10—H10A | 109.5 |
C7—U1—C17 | 140.24 (12) | C5—C10—H10B | 109.5 |
C16—U1—C17 | 30.06 (12) | H10A—C10—H10B | 109.5 |
C3—U1—C17 | 125.82 (12) | C5—C10—H10C | 109.5 |
C6—U1—C17 | 169.31 (12) | H10A—C10—H10C | 109.5 |
N1—U1—C15 | 116.00 (11) | H10B—C10—H10C | 109.5 |
Cl1—U1—C15 | 75.44 (9) | C6—C11—H11A | 109.5 |
Cl2—U1—C15 | 120.73 (9) | C6—C11—H11B | 109.5 |
C7—U1—C15 | 149.47 (12) | H11A—C11—H11B | 109.5 |
C16—U1—C15 | 30.27 (12) | C6—C11—H11C | 109.5 |
C3—U1—C15 | 120.07 (12) | H11A—C11—H11C | 109.5 |
C6—U1—C15 | 140.44 (12) | H11B—C11—H11C | 109.5 |
C17—U1—C15 | 49.67 (12) | C7—C12—H12A | 109.5 |
N1—U1—C13 | 67.70 (11) | C7—C12—H12B | 109.5 |
Cl1—U1—C13 | 123.54 (9) | H12A—C12—H12B | 109.5 |
Cl2—U1—C13 | 113.96 (9) | C7—C12—H12C | 109.5 |
C7—U1—C13 | 121.41 (12) | H12A—C12—H12C | 109.5 |
C16—U1—C13 | 49.14 (12) | H12B—C12—H12C | 109.5 |
C3—U1—C13 | 98.40 (12) | C14—C13—C17 | 108.5 (4) |
C6—U1—C13 | 148.06 (12) | C14—C13—C18 | 123.7 (4) |
C17—U1—C13 | 29.68 (12) | C17—C13—C18 | 127.0 (4) |
C15—U1—C13 | 49.11 (12) | C14—C13—U1 | 75.4 (2) |
N1—U1—C14 | 94.55 (11) | C17—C13—U1 | 74.0 (2) |
Cl1—U1—C14 | 102.59 (9) | C18—C13—U1 | 124.6 (3) |
Cl2—U1—C14 | 137.09 (9) | C13—C14—C15 | 108.5 (4) |
C7—U1—C14 | 125.22 (12) | C13—C14—C19 | 125.3 (4) |
C16—U1—C14 | 49.26 (12) | C15—C14—C19 | 125.0 (4) |
C3—U1—C14 | 95.41 (12) | C13—C14—U1 | 75.2 (2) |
C6—U1—C14 | 136.08 (12) | C15—C14—U1 | 74.3 (2) |
C17—U1—C14 | 49.06 (12) | C19—C14—U1 | 126.5 (3) |
C15—U1—C14 | 29.77 (12) | C14—C15—C16 | 106.9 (4) |
C13—U1—C14 | 29.45 (12) | C14—C15—C20 | 126.1 (4) |
N1—U1—C4 | 102.34 (11) | C16—C15—C20 | 126.5 (4) |
Cl1—U1—C4 | 95.42 (8) | C14—C15—U1 | 75.9 (2) |
Cl2—U1—C4 | 135.21 (8) | C16—C15—U1 | 73.5 (2) |
C7—U1—C4 | 49.16 (11) | C20—C15—U1 | 122.4 (3) |
C16—U1—C4 | 131.78 (12) | C17—C16—C15 | 108.5 (4) |
C3—U1—C4 | 29.57 (11) | C17—C16—C21 | 125.6 (4) |
C6—U1—C4 | 49.07 (11) | C15—C16—C21 | 125.8 (4) |
C17—U1—C4 | 133.43 (12) | C17—C16—U1 | 76.0 (2) |
C15—U1—C4 | 101.64 (11) | C15—C16—U1 | 76.3 (2) |
C13—U1—C4 | 104.20 (12) | C21—C16—U1 | 118.3 (3) |
C14—U1—C4 | 87.17 (11) | C13—C17—C16 | 107.6 (4) |
N1—U1—C5 | 118.06 (11) | C13—C17—C22 | 127.6 (4) |
Cl1—U1—C5 | 72.14 (8) | C16—C17—C22 | 124.6 (4) |
Cl2—U1—C5 | 112.78 (8) | C13—C17—U1 | 76.3 (2) |
C7—U1—C5 | 49.07 (11) | C16—C17—U1 | 73.9 (2) |
C16—U1—C5 | 138.10 (12) | C22—C17—U1 | 119.7 (3) |
C3—U1—C5 | 48.82 (11) | C13—C18—H18A | 109.5 |
C6—U1—C5 | 29.58 (12) | C13—C18—H18B | 109.5 |
C17—U1—C5 | 158.26 (12) | H18A—C18—H18B | 109.5 |
C15—U1—C5 | 111.51 (12) | C13—C18—H18C | 109.5 |
C13—U1—C5 | 132.11 (12) | H18A—C18—H18C | 109.5 |
C14—U1—C5 | 109.28 (12) | H18B—C18—H18C | 109.5 |
C4—U1—C5 | 29.38 (11) | C14—C19—H19A | 109.5 |
C1—C2—H2A | 109.5 | C14—C19—H19B | 109.5 |
C1—C2—H2B | 109.5 | H19A—C19—H19B | 109.5 |
H2A—C2—H2B | 109.5 | C14—C19—H19C | 109.5 |
C1—C2—H2C | 109.5 | H19A—C19—H19C | 109.5 |
H2A—C2—H2C | 109.5 | H19B—C19—H19C | 109.5 |
H2B—C2—H2C | 109.5 | C15—C20—H20A | 109.5 |
C4—C3—C7 | 108.0 (3) | C15—C20—H20B | 109.5 |
C4—C3—C8 | 125.1 (4) | H20A—C20—H20B | 109.5 |
C7—C3—C8 | 126.4 (4) | C15—C20—H20C | 109.5 |
C4—C3—U1 | 76.9 (2) | H20A—C20—H20C | 109.5 |
C7—C3—U1 | 74.1 (2) | H20B—C20—H20C | 109.5 |
C8—C3—U1 | 121.7 (3) | C16—C21—H21A | 109.5 |
C3—C4—C5 | 108.1 (3) | C16—C21—H21B | 109.5 |
C3—C4—C9 | 126.3 (4) | H21A—C21—H21B | 109.5 |
C5—C4—C9 | 124.3 (4) | C16—C21—H21C | 109.5 |
C3—C4—U1 | 73.6 (2) | H21A—C21—H21C | 109.5 |
C5—C4—U1 | 75.6 (2) | H21B—C21—H21C | 109.5 |
C9—C4—U1 | 126.8 (3) | C17—C22—H22A | 109.5 |
C6—C5—C4 | 108.6 (3) | C17—C22—H22B | 109.5 |
C6—C5—C10 | 125.4 (4) | H22A—C22—H22B | 109.5 |
C4—C5—C10 | 125.2 (4) | C17—C22—H22C | 109.5 |
C6—C5—U1 | 73.3 (2) | H22A—C22—H22C | 109.5 |
C4—C5—U1 | 75.0 (2) | H22B—C22—H22C | 109.5 |
D—H···A | D—H | H···A | D···A | D—H···A |
C21—H21C···CG1i | 0.96 | 2.57 | 3.458 (4) | 155 |
C19—H19A···CG2ii | 0.96 | 2.92 | 3.868 (4) | 171 |
Symmetry codes: (i) x, y+1, z; (ii) −x+1, −y+2, −z+2. |