Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805021045/hk6022sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805021045/hk6022Isup2.hkl |
CCDC reference: 282384
Key indicators
- Single-crystal X-ray study
- T = 299 K
- Mean (C-C) = 0.015 Å
- H-atom completeness 98%
- R factor = 0.052
- wR factor = 0.101
- Data-to-parameter ratio = 20.7
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C2 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for U1 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 15 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.13 Ratio
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C32 H74 N6 O18 U2 Atom count from the _atom_site data: C32 H72 N6 O18 U2 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C32 H74 N6 O18 U2 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 64.00 64.00 0.00 H 148.00 144.00 4.00 N 12.00 12.00 0.00 O 36.00 36.00 0.00 U 4.00 4.00 0.00
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: COLLECT (Nonius, 1999); cell refinement: DIRAX/LSQ (Duisenberg, 1992); data reduction: EVALCCD (Duisenberg et al., 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2001); software used to prepare material for publication: maXus (Mackay et al., 1999).
(C16H36N)2[U2(NO3)4(OH)2O4] | F(000) = 1268 |
Mr = 1307.02 | Dx = 1.811 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 58 reflections |
a = 12.8335 (13) Å | θ = 4.6–18.4° |
b = 13.217 (2) Å | µ = 6.82 mm−1 |
c = 14.148 (3) Å | T = 299 K |
β = 94.239 (11)° | Fragment, yellow |
V = 2393.1 (7) Å3 | 0.25 × 0.22 × 0.20 mm |
Z = 2 |
Bruker Nonius KappaCCD area-detector diffractometer | 3712 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.061 |
φ and ω scans | θmax = 27.5°, θmin = 4.5° |
Absorption correction: numerical (HABITUS; Herrendorf & Bärnighausen, 1997) | h = −15→16 |
Tmin = 0.390, Tmax = 0.498 | k = −17→17 |
25561 measured reflections | l = −18→18 |
5427 independent reflections |
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)] = 0.052 | H-atom parameters constrained |
wR(F2) = 0.101 | w = 1/[σ2(Fo2) + (0.005P)2 + 11.1326P] where P = (Fo2 + 2Fc2)/3 |
S = 1.27 | (Δ/σ)max < 0.001 |
5427 reflections | Δρmax = 1.06 e Å−3 |
262 parameters | Δρmin = −0.81 e Å−3 |
0 restraints |
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 | 0.45557 (3) | 0.46251 (3) | 0.12328 (2) | 0.05669 (11) | |
O6 | 0.6308 (5) | 0.4683 (6) | 0.2160 (4) | 0.0764 (17) | |
O3 | 0.2606 (5) | 0.4554 (6) | 0.0835 (5) | 0.0840 (19) | |
O9 | 0.5926 (4) | 0.5042 (5) | 0.0337 (4) | 0.0681 (17) | |
O7 | 0.5024 (5) | 0.4365 (5) | 0.2976 (4) | 0.0724 (17) | |
O1 | 0.4387 (5) | 0.5877 (4) | 0.1544 (4) | 0.0705 (17) | |
O2 | 0.4711 (6) | 0.3342 (5) | 0.0997 (4) | 0.0793 (19) | |
N2 | 0.5992 (6) | 0.4538 (6) | 0.2967 (5) | 0.068 (2) | |
O8 | 0.6561 (5) | 0.4602 (6) | 0.3677 (5) | 0.093 (2) | |
O4 | 0.3094 (5) | 0.4173 (5) | 0.2252 (5) | 0.0742 (17) | |
O5 | 0.1450 (5) | 0.4296 (6) | 0.1831 (5) | 0.095 (2) | |
N1 | 0.2349 (7) | 0.4338 (6) | 0.1648 (7) | 0.074 (2) | |
N3 | 0.4326 (5) | 0.2489 (5) | 0.5313 (5) | 0.0582 (17) | |
C5 | 0.4075 (7) | 0.1979 (7) | 0.6212 (6) | 0.068 (2) | |
C6 | 0.3791 (7) | 0.2632 (8) | 0.7019 (7) | 0.074 (3) | |
C13 | 0.5138 (6) | 0.3313 (6) | 0.5475 (6) | 0.060 (2) | |
C9 | 0.4715 (7) | 0.1654 (6) | 0.4706 (6) | 0.065 (2) | |
C1 | 0.3385 (7) | 0.3028 (7) | 0.4854 (7) | 0.071 (2) | |
C14 | 0.6173 (7) | 0.2975 (7) | 0.5950 (7) | 0.066 (2) | |
C15 | 0.6889 (8) | 0.3878 (8) | 0.6090 (7) | 0.076 (3) | |
C10 | 0.5059 (8) | 0.1926 (8) | 0.3754 (6) | 0.073 (3) | |
C11 | 0.5577 (9) | 0.1027 (8) | 0.3319 (8) | 0.089 (3) | |
C7 | 0.3575 (10) | 0.1971 (10) | 0.7851 (8) | 0.098 (4) | |
C2 | 0.2442 (9) | 0.2423 (9) | 0.4646 (10) | 0.104 (4) | |
C3 | 0.1561 (9) | 0.3111 (10) | 0.4169 (9) | 0.104 (4) | |
C16 | 0.7896 (8) | 0.3628 (9) | 0.6622 (9) | 0.100 (4) | |
C12 | 0.5864 (9) | 0.1217 (11) | 0.2353 (9) | 0.112 (4) | |
C8 | 0.3364 (10) | 0.2499 (11) | 0.8716 (8) | 0.116 (5) | |
C4 | 0.1107 (11) | 0.3847 (12) | 0.4761 (11) | 0.127 (5) | |
H5A | 0.3481 | 0.1544 | 0.6091 | 0.082* | |
H5B | 0.4665 | 0.1585 | 0.6452 | 0.082* | |
H6A | 0.4369 | 0.3073 | 0.7190 | 0.088* | |
H6B | 0.3184 | 0.3029 | 0.6831 | 0.088* | |
H13A | 0.5276 | 0.3598 | 0.4873 | 0.072* | |
H13B | 0.4875 | 0.3830 | 0.5870 | 0.072* | |
H9A | 0.5325 | 0.1360 | 0.5030 | 0.078* | |
H9B | 0.4185 | 0.1145 | 0.4601 | 0.078* | |
H1A | 0.3188 | 0.3574 | 0.5252 | 0.085* | |
H1B | 0.3564 | 0.3293 | 0.4256 | 0.085* | |
H14A | 0.6052 | 0.2665 | 0.6546 | 0.079* | |
H14B | 0.6475 | 0.2488 | 0.5548 | 0.079* | |
H15A | 0.7019 | 0.4150 | 0.5481 | 0.091* | |
H15B | 0.6533 | 0.4373 | 0.6444 | 0.091* | |
H10A | 0.4450 | 0.2114 | 0.3358 | 0.087* | |
H10B | 0.5536 | 0.2485 | 0.3808 | 0.087* | |
H11A | 0.6196 | 0.0853 | 0.3708 | 0.107* | |
H11B | 0.5105 | 0.0462 | 0.3288 | 0.107* | |
H7A | 0.2982 | 0.1550 | 0.7679 | 0.118* | |
H7B | 0.4174 | 0.1554 | 0.8012 | 0.118* | |
H2A | 0.2597 | 0.1873 | 0.4236 | 0.125* | |
H2B | 0.2218 | 0.2159 | 0.5230 | 0.125* | |
H3A | 0.1864 | 0.3500 | 0.3687 | 0.125* | |
H3B | 0.0995 | 0.2712 | 0.3887 | 0.125* | |
H16A | 0.8324 | 0.4222 | 0.6706 | 0.120* | |
H16B | 0.8251 | 0.3132 | 0.6267 | 0.120* | |
H16C | 0.7765 | 0.3355 | 0.7230 | 0.120* | |
H12A | 0.6193 | 0.0630 | 0.2108 | 0.134* | |
H12B | 0.6344 | 0.1775 | 0.2372 | 0.134* | |
H12C | 0.5253 | 0.1384 | 0.1952 | 0.134* | |
H8A | 0.3235 | 0.2027 | 0.9210 | 0.139* | |
H8B | 0.2757 | 0.2915 | 0.8584 | 0.139* | |
H8C | 0.3950 | 0.2918 | 0.8917 | 0.139* | |
H4A | 0.0598 | 0.4251 | 0.4402 | 0.153* | |
H4B | 0.1644 | 0.4277 | 0.5048 | 0.153* | |
H4C | 0.0774 | 0.3489 | 0.5247 | 0.153* |
U11 | U22 | U33 | U12 | U13 | U23 | |
U1 | 0.06183 (19) | 0.05555 (18) | 0.05267 (18) | −0.00310 (19) | 0.00418 (12) | 0.00399 (18) |
O6 | 0.070 (4) | 0.103 (5) | 0.056 (4) | 0.007 (4) | 0.002 (3) | 0.013 (4) |
O3 | 0.071 (4) | 0.109 (6) | 0.072 (4) | −0.017 (4) | 0.004 (3) | 0.002 (4) |
O9 | 0.062 (3) | 0.097 (5) | 0.045 (3) | −0.013 (3) | 0.001 (3) | 0.011 (3) |
O7 | 0.071 (4) | 0.086 (5) | 0.061 (4) | 0.002 (4) | 0.011 (3) | 0.014 (3) |
O1 | 0.079 (4) | 0.054 (4) | 0.076 (4) | 0.003 (3) | −0.010 (3) | −0.003 (3) |
O2 | 0.108 (5) | 0.057 (4) | 0.074 (4) | 0.002 (4) | 0.016 (4) | −0.002 (3) |
N2 | 0.079 (5) | 0.068 (5) | 0.057 (4) | 0.025 (5) | −0.004 (4) | 0.007 (4) |
O8 | 0.087 (5) | 0.126 (6) | 0.063 (4) | 0.025 (5) | −0.013 (3) | 0.000 (4) |
O4 | 0.072 (4) | 0.083 (5) | 0.069 (4) | −0.015 (4) | 0.013 (3) | 0.002 (3) |
O5 | 0.061 (4) | 0.109 (6) | 0.117 (6) | −0.017 (4) | 0.023 (4) | −0.030 (5) |
N1 | 0.064 (5) | 0.066 (5) | 0.091 (6) | −0.013 (4) | 0.008 (5) | −0.022 (5) |
N3 | 0.059 (4) | 0.055 (4) | 0.060 (4) | 0.002 (3) | 0.001 (3) | 0.001 (3) |
C5 | 0.061 (5) | 0.069 (6) | 0.074 (6) | −0.006 (5) | 0.002 (5) | 0.014 (5) |
C6 | 0.059 (5) | 0.091 (7) | 0.071 (6) | −0.004 (5) | 0.012 (5) | −0.001 (6) |
C13 | 0.065 (5) | 0.050 (5) | 0.064 (5) | −0.001 (4) | 0.007 (4) | −0.003 (4) |
C9 | 0.070 (6) | 0.051 (5) | 0.074 (6) | −0.006 (4) | 0.001 (5) | −0.013 (4) |
C1 | 0.062 (6) | 0.074 (6) | 0.075 (6) | 0.006 (5) | −0.005 (5) | 0.009 (5) |
C14 | 0.065 (5) | 0.057 (5) | 0.075 (6) | 0.004 (4) | 0.005 (5) | 0.003 (5) |
C15 | 0.083 (7) | 0.070 (6) | 0.074 (6) | −0.011 (5) | 0.004 (5) | −0.006 (5) |
C10 | 0.078 (6) | 0.077 (6) | 0.065 (6) | 0.000 (5) | 0.012 (5) | −0.004 (5) |
C11 | 0.101 (8) | 0.082 (7) | 0.089 (7) | −0.017 (6) | 0.031 (6) | −0.019 (6) |
C7 | 0.104 (9) | 0.113 (10) | 0.080 (7) | −0.036 (7) | 0.025 (6) | 0.002 (7) |
C2 | 0.084 (8) | 0.083 (8) | 0.139 (11) | −0.009 (6) | −0.029 (7) | 0.005 (7) |
C3 | 0.076 (7) | 0.111 (10) | 0.121 (10) | −0.001 (7) | −0.025 (7) | −0.010 (8) |
C16 | 0.081 (7) | 0.101 (9) | 0.115 (9) | 0.000 (7) | −0.019 (7) | −0.013 (7) |
C12 | 0.094 (8) | 0.132 (11) | 0.111 (10) | 0.011 (8) | 0.020 (7) | −0.020 (9) |
C8 | 0.113 (10) | 0.156 (13) | 0.081 (8) | −0.043 (9) | 0.013 (7) | 0.006 (8) |
C4 | 0.110 (10) | 0.123 (12) | 0.145 (13) | −0.012 (9) | −0.017 (9) | −0.006 (10) |
U1—O1 | 1.730 (6) | C5—H5B | 0.9601 |
U1—O2 | 1.743 (6) | C6—H6A | 0.9602 |
U1—O9i | 2.303 (5) | C6—H6B | 0.9603 |
U1—O9 | 2.309 (5) | C13—H13A | 0.9597 |
U1—O7 | 2.518 (6) | C13—H13B | 0.9597 |
U1—O6 | 2.520 (6) | C9—H9A | 0.9596 |
U1—O4 | 2.521 (6) | C9—H9B | 0.9604 |
U1—O3 | 2.525 (6) | C1—H1A | 0.9606 |
U1—N1 | 2.959 (9) | C1—H1B | 0.9592 |
U1—N2 | 2.960 (7) | C14—H14A | 0.9604 |
U1—U1i | 3.8780 (9) | C14—H14B | 0.9595 |
O6—N2 | 1.255 (9) | C15—H15A | 0.9595 |
O3—N1 | 1.254 (10) | C15—H15B | 0.9599 |
O9—U1i | 2.303 (5) | C10—H10A | 0.9600 |
O7—N2 | 1.263 (9) | C10—H10B | 0.9589 |
N2—O8 | 1.201 (9) | C11—H11A | 0.9603 |
O4—N1 | 1.252 (9) | C11—H11B | 0.9605 |
O5—N1 | 1.203 (9) | C7—H7A | 0.9595 |
N3—C5 | 1.496 (10) | C7—H7B | 0.9595 |
N3—C9 | 1.505 (10) | C2—H2A | 0.9600 |
N3—C1 | 1.507 (10) | C2—H2B | 0.9603 |
N3—C13 | 1.513 (10) | C3—H3A | 0.9590 |
C5—C6 | 1.497 (12) | C3—H3B | 0.9602 |
C6—C7 | 1.507 (13) | C16—H16A | 0.9605 |
C13—C14 | 1.511 (11) | C16—H16B | 0.9609 |
C9—C10 | 1.492 (12) | C16—H16C | 0.9590 |
C1—C2 | 1.463 (13) | C12—H12A | 0.9602 |
C14—C15 | 1.510 (12) | C12—H12B | 0.9600 |
C15—C16 | 1.485 (13) | C12—H12C | 0.9590 |
C10—C11 | 1.514 (13) | C8—H8A | 0.9603 |
C11—C12 | 1.462 (14) | C8—H8B | 0.9604 |
C7—C8 | 1.452 (15) | C8—H8C | 0.9599 |
C2—C3 | 1.564 (15) | C4—H4A | 0.9595 |
C3—C4 | 1.434 (16) | C4—H4B | 0.9599 |
C5—H5A | 0.9600 | C4—H4C | 0.9606 |
O1—U1—O2 | 176.2 (3) | C8—C7—C6 | 115.8 (11) |
O1—U1—O9i | 91.9 (3) | C1—C2—C3 | 109.2 (9) |
O2—U1—O9i | 91.6 (3) | C4—C3—C2 | 117.1 (12) |
O1—U1—O9 | 91.5 (3) | N3—C5—H5A | 109.6 |
O2—U1—O9 | 91.4 (3) | C6—C5—H5A | 104.2 |
O9i—U1—O9 | 65.5 (2) | N3—C5—H5B | 109.4 |
O1—U1—O7 | 84.7 (2) | C6—C5—H5B | 105.9 |
O2—U1—O7 | 91.8 (3) | H5A—C5—H5B | 109.5 |
O9i—U1—O7 | 176.3 (2) | C5—C6—H6A | 108.3 |
O9—U1—O7 | 115.71 (19) | C7—C6—H6A | 109.8 |
O1—U1—O6 | 87.8 (3) | C5—C6—H6B | 110.0 |
O2—U1—O6 | 91.1 (3) | C7—C6—H6B | 109.9 |
O9i—U1—O6 | 131.42 (19) | H6A—C6—H6B | 109.5 |
O9—U1—O6 | 65.91 (19) | C14—C13—H13A | 107.3 |
O7—U1—O6 | 49.84 (19) | N3—C13—H13A | 108.6 |
O1—U1—O4 | 88.2 (3) | C14—C13—H13B | 106.7 |
O2—U1—O4 | 88.8 (3) | N3—C13—H13B | 109.4 |
O9i—U1—O4 | 116.0 (2) | H13A—C13—H13B | 109.5 |
O9—U1—O4 | 178.4 (2) | C10—C9—H9A | 104.1 |
O7—U1—O4 | 62.7 (2) | N3—C9—H9A | 108.5 |
O6—U1—O4 | 112.5 (2) | C10—C9—H9B | 106.4 |
O1—U1—O3 | 87.2 (3) | N3—C9—H9B | 109.9 |
O2—U1—O3 | 92.7 (3) | H9A—C9—H9B | 109.5 |
O9i—U1—O3 | 66.5 (2) | C2—C1—H1A | 106.2 |
O9—U1—O3 | 131.9 (2) | N3—C1—H1A | 109.9 |
O7—U1—O3 | 112.0 (2) | C2—C1—H1B | 105.7 |
O6—U1—O3 | 161.6 (2) | N3—C1—H1B | 108.4 |
O4—U1—O3 | 49.6 (2) | H1A—C1—H1B | 109.5 |
O1—U1—N1 | 86.1 (3) | C15—C14—H14A | 111.0 |
O2—U1—N1 | 92.2 (3) | C13—C14—H14A | 108.8 |
O9i—U1—N1 | 91.4 (2) | C15—C14—H14B | 109.8 |
O9—U1—N1 | 156.7 (2) | C13—C14—H14B | 108.4 |
O7—U1—N1 | 87.2 (2) | H14A—C14—H14B | 109.4 |
O6—U1—N1 | 137.0 (2) | C16—C15—H15A | 109.7 |
O4—U1—N1 | 24.8 (2) | C14—C15—H15A | 108.8 |
O3—U1—N1 | 24.9 (2) | C16—C15—H15B | 108.5 |
O1—U1—N2 | 84.7 (2) | C14—C15—H15B | 107.4 |
O2—U1—N2 | 92.7 (3) | H15A—C15—H15B | 109.5 |
O9i—U1—N2 | 155.9 (2) | C9—C10—H10A | 107.8 |
O9—U1—N2 | 90.7 (2) | C11—C10—H10A | 109.2 |
O7—U1—N2 | 25.04 (19) | C9—C10—H10B | 110.1 |
O6—U1—N2 | 24.86 (19) | C11—C10—H10B | 109.9 |
O4—U1—N2 | 87.7 (2) | H10A—C10—H10B | 109.5 |
O3—U1—N2 | 136.8 (2) | C12—C11—H11A | 108.8 |
N1—U1—N2 | 112.1 (2) | C10—C11—H11A | 108.9 |
O1—U1—U1i | 92.0 (2) | C12—C11—H11B | 107.0 |
O2—U1—U1i | 91.8 (2) | C10—C11—H11B | 109.5 |
O9i—U1—U1i | 32.82 (14) | H11A—C11—H11B | 109.4 |
O9—U1—U1i | 32.72 (13) | C8—C7—H7A | 107.4 |
O7—U1—U1i | 148.31 (15) | C6—C7—H7A | 109.0 |
O6—U1—U1i | 98.62 (14) | C8—C7—H7B | 105.8 |
O4—U1—U1i | 148.84 (16) | C6—C7—H7B | 109.2 |
O3—U1—U1i | 99.27 (16) | H7A—C7—H7B | 109.5 |
N1—U1—U1i | 124.12 (19) | C1—C2—H2A | 109.3 |
N2—U1—U1i | 123.31 (17) | C3—C2—H2A | 110.8 |
N2—O6—U1 | 97.6 (5) | C1—C2—H2B | 108.7 |
N1—O3—U1 | 97.3 (5) | C3—C2—H2B | 109.2 |
U1i—O9—U1 | 114.5 (2) | H2A—C2—H2B | 109.5 |
N2—O7—U1 | 97.5 (5) | C4—C3—H3A | 104.8 |
O8—N2—O6 | 122.2 (9) | C2—C3—H3A | 107.5 |
O8—N2—O7 | 122.9 (8) | C4—C3—H3B | 106.7 |
O6—N2—O7 | 114.9 (7) | C2—C3—H3B | 111.1 |
O8—N2—U1 | 173.7 (7) | H3A—C3—H3B | 109.4 |
O6—N2—U1 | 57.5 (4) | C15—C16—H16A | 110.4 |
O7—N2—U1 | 57.5 (4) | C15—C16—H16B | 108.4 |
N1—O4—U1 | 97.6 (5) | H16A—C16—H16B | 109.5 |
O5—N1—O4 | 122.8 (9) | C15—C16—H16C | 109.6 |
O5—N1—O3 | 122.0 (9) | H16A—C16—H16C | 109.5 |
O4—N1—O3 | 115.2 (8) | H16B—C16—H16C | 109.5 |
O5—N1—U1 | 175.2 (6) | C11—C12—H12A | 110.3 |
O4—N1—U1 | 57.6 (4) | C11—C12—H12B | 108.1 |
O3—N1—U1 | 57.8 (4) | H12A—C12—H12B | 109.4 |
C5—N3—C9 | 104.8 (7) | C11—C12—H12C | 109.9 |
C5—N3—C1 | 111.3 (7) | H12A—C12—H12C | 109.5 |
C9—N3—C1 | 112.9 (7) | H12B—C12—H12C | 109.5 |
C5—N3—C13 | 112.6 (6) | C7—C8—H8A | 110.7 |
C9—N3—C13 | 111.1 (7) | C7—C8—H8B | 108.1 |
C1—N3—C13 | 104.3 (6) | H8A—C8—H8B | 109.4 |
N3—C5—C6 | 118.0 (8) | C7—C8—H8C | 109.6 |
C5—C6—C7 | 109.3 (9) | H8A—C8—H8C | 109.4 |
C14—C13—N3 | 115.3 (7) | H8B—C8—H8C | 109.5 |
C10—C9—N3 | 118.1 (7) | C3—C4—H4A | 111.0 |
C2—C1—N3 | 117.0 (8) | C3—C4—H4B | 109.8 |
C15—C14—C13 | 109.3 (7) | H4A—C4—H4B | 109.5 |
C16—C15—C14 | 112.9 (9) | C3—C4—H4C | 107.8 |
C9—C10—C11 | 110.3 (8) | H4A—C4—H4C | 109.4 |
C12—C11—C10 | 113.2 (10) | H4B—C4—H4C | 109.4 |
Symmetry code: (i) −x+1, −y+1, −z. |
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