Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805035488/xu6075sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805035488/xu6075Isup2.hkl |
CCDC reference: 294033
Data collection: KappaCCD Server Software (Nonius, 1997); 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: SHELXTL (Bruker, 1999); software used to prepare material for publication: SHELXTL and PLATON (Spek, 2003).
[UZn(C21H14N2O4)(C5H7O2)2(C5H5N)]·C4H8O | F(000) = 3968 |
Mr = 1011.16 | Dx = 1.789 Mg m−3 |
Orthorhombic, Pbca | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ac 2ab | Cell parameters from 49102 reflections |
a = 16.6996 (8) Å | θ = 2.6–25.7° |
b = 19.5711 (6) Å | µ = 5.01 mm−1 |
c = 22.9680 (11) Å | T = 100 K |
V = 7506.6 (6) Å3 | Platelet, translucent light yellow |
Z = 8 | 0.15 × 0.10 × 0.03 mm |
Nonius KappaCCD diffractometer | 7106 independent reflections |
Radiation source: fine-focus sealed tube | 3665 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.081 |
φ scans | θmax = 25.7°, θmin = 2.6° |
Absorption correction: part of the refinement model (ΔF) (DELABS in PLATON; Spek, 2003) | h = −20→20 |
Tmin = 0.438, Tmax = 0.860 | k = −23→23 |
49102 measured reflections | l = −27→27 |
Refinement on F2 | Primary atom site location: patter |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.048 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.083 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + 27.6914P] where P = (Fo2 + 2Fc2)/3 |
7103 reflections | (Δ/σ)max = 0.001 |
491 parameters | Δρmax = 0.60 e Å−3 |
0 restraints | Δρmin = −0.75 e Å−3 |
Experimental. crystal-to-detector distance 28 mm |
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. Structure solved by Patterson map interpretation and subsequent Fourier-difference synthesis. All non-hydrogen atoms were refined with anisotropic displacement parameters. The H atoms were introduced at calculated positions as riding atoms with an isotropic displacement parameter equal to 1.2 (CH, CH2) or 1.5 (CH3) times that of the parent atom. 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 | ||
U | 0.74929 (3) | 0.093970 (12) | 0.462215 (11) | 0.01989 (7) | |
Zn | 0.74730 (8) | −0.04382 (4) | 0.57256 (3) | 0.02057 (18) | |
O1 | 0.6988 (3) | 0.0326 (2) | 0.3875 (2) | 0.0204 (12) | |
O2 | 0.7129 (3) | −0.0212 (2) | 0.4891 (2) | 0.0202 (12) | |
O3 | 0.7814 (3) | 0.0530 (2) | 0.5607 (2) | 0.0207 (12) | |
O4 | 0.8022 (3) | 0.1747 (3) | 0.5207 (2) | 0.0246 (14) | |
O5 | 0.8643 (3) | 0.0223 (3) | 0.4540 (3) | 0.0285 (14) | |
O6 | 0.8394 (3) | 0.1416 (3) | 0.3940 (3) | 0.0253 (14) | |
O7 | 0.6749 (3) | 0.1823 (3) | 0.4171 (3) | 0.0235 (13) | |
O8 | 0.6277 (3) | 0.1126 (3) | 0.5141 (3) | 0.0267 (14) | |
N1 | 0.7816 (4) | −0.1385 (3) | 0.5468 (3) | 0.0218 (16) | |
N2 | 0.8185 (4) | −0.0462 (3) | 0.6482 (3) | 0.0207 (15) | |
N3 | 0.6321 (4) | −0.0602 (3) | 0.6040 (3) | 0.0220 (16) | |
C1 | 0.6926 (5) | −0.0365 (4) | 0.3899 (4) | 0.0216 (18) | |
C2 | 0.7064 (5) | −0.0655 (4) | 0.4450 (4) | 0.0200 (19) | |
C3 | 0.7160 (5) | −0.1372 (4) | 0.4510 (4) | 0.0201 (18) | |
C4 | 0.7010 (5) | −0.1791 (4) | 0.4018 (4) | 0.026 (2) | |
H4 | 0.7052 | −0.2264 | 0.4050 | 0.031* | |
C5 | 0.6801 (5) | −0.1501 (4) | 0.3491 (4) | 0.0269 (19) | |
H5 | 0.6671 | −0.1780 | 0.3177 | 0.032* | |
C6 | 0.6785 (5) | −0.0779 (4) | 0.3425 (4) | 0.025 (2) | |
H6 | 0.6679 | −0.0587 | 0.3063 | 0.030* | |
C7 | 0.7556 (7) | −0.1685 (3) | 0.5005 (3) | 0.0247 (17) | |
H7 | 0.7632 | −0.2155 | 0.4987 | 0.030* | |
C8 | 0.8381 (5) | −0.1761 (4) | 0.5848 (4) | 0.024 (2) | |
H8A | 0.8916 | −0.1586 | 0.5779 | 0.029* | |
H8B | 0.8378 | −0.2238 | 0.5734 | 0.029* | |
C9 | 0.8211 (5) | −0.1719 (4) | 0.6486 (4) | 0.0219 (19) | |
C10 | 0.8135 (5) | −0.2316 (4) | 0.6801 (4) | 0.028 (2) | |
H10 | 0.8183 | −0.2729 | 0.6604 | 0.034* | |
C11 | 0.7992 (5) | −0.2331 (4) | 0.7389 (4) | 0.035 (2) | |
H11 | 0.7923 | −0.2745 | 0.7581 | 0.042* | |
C12 | 0.7952 (5) | −0.1722 (4) | 0.7692 (4) | 0.028 (2) | |
H12 | 0.7877 | −0.1724 | 0.8093 | 0.033* | |
C13 | 0.8024 (5) | −0.1099 (4) | 0.7391 (4) | 0.0235 (19) | |
H13 | 0.7980 | −0.0688 | 0.7593 | 0.028* | |
C14 | 0.8159 (5) | −0.1094 (4) | 0.6799 (4) | 0.0218 (19) | |
C15 | 0.8477 (4) | 0.0073 (4) | 0.6736 (4) | 0.0192 (18) | |
H15 | 0.8705 | 0.0003 | 0.7100 | 0.023* | |
C16 | 0.8489 (4) | 0.0768 (4) | 0.6517 (4) | 0.0188 (18) | |
C17 | 0.8182 (4) | 0.0955 (4) | 0.5961 (3) | 0.0199 (17) | |
C18 | 0.8285 (4) | 0.1632 (4) | 0.5751 (4) | 0.0220 (18) | |
C19 | 0.8629 (5) | 0.2114 (4) | 0.6108 (4) | 0.027 (2) | |
H19 | 0.8672 | 0.2563 | 0.5979 | 0.032* | |
C20 | 0.8916 (5) | 0.1944 (4) | 0.6664 (4) | 0.031 (2) | |
H20 | 0.9153 | 0.2276 | 0.6897 | 0.037* | |
C21 | 0.8843 (5) | 0.1280 (4) | 0.6862 (4) | 0.024 (2) | |
H21 | 0.9032 | 0.1170 | 0.7231 | 0.029* | |
C22 | 0.9838 (5) | −0.0393 (4) | 0.4373 (4) | 0.033 (2) | |
H22A | 0.9667 | −0.0627 | 0.4719 | 0.049* | |
H22B | 1.0384 | −0.0249 | 0.4418 | 0.049* | |
H22C | 0.9797 | −0.0695 | 0.4045 | 0.049* | |
C23 | 0.9316 (5) | 0.0221 (5) | 0.4274 (4) | 0.030 (2) | |
C24 | 0.9571 (5) | 0.0756 (4) | 0.3905 (4) | 0.027 (2) | |
H24 | 1.0089 | 0.0739 | 0.3756 | 0.032* | |
C25 | 0.9093 (5) | 0.1303 (4) | 0.3753 (4) | 0.026 (2) | |
C26 | 0.9419 (5) | 0.1827 (4) | 0.3325 (4) | 0.030 (2) | |
H26A | 0.9085 | 0.1838 | 0.2985 | 0.045* | |
H26B | 0.9954 | 0.1703 | 0.3214 | 0.045* | |
H26C | 0.9424 | 0.2269 | 0.3504 | 0.045* | |
C27 | 0.5946 (5) | 0.2730 (4) | 0.3827 (4) | 0.032 (2) | |
H27A | 0.6360 | 0.3070 | 0.3848 | 0.047* | |
H27B | 0.5438 | 0.2937 | 0.3914 | 0.047* | |
H27C | 0.5931 | 0.2540 | 0.3442 | 0.047* | |
C28 | 0.6116 (5) | 0.2169 (4) | 0.4263 (4) | 0.0230 (19) | |
C29 | 0.5603 (5) | 0.2077 (4) | 0.4740 (4) | 0.027 (2) | |
H29 | 0.5173 | 0.2375 | 0.4780 | 0.032* | |
C30 | 0.5699 (5) | 0.1567 (4) | 0.5156 (4) | 0.028 (2) | |
C31 | 0.5104 (5) | 0.1508 (5) | 0.5643 (4) | 0.041 (2) | |
H31A | 0.4763 | 0.1121 | 0.5576 | 0.062* | |
H31B | 0.4785 | 0.1916 | 0.5659 | 0.062* | |
H31C | 0.5383 | 0.1451 | 0.6005 | 0.062* | |
C32 | 0.5700 (5) | −0.0310 (4) | 0.5770 (4) | 0.028 (2) | |
H32 | 0.5801 | −0.0027 | 0.5453 | 0.033* | |
C33 | 0.4920 (5) | −0.0408 (4) | 0.5937 (4) | 0.029 (2) | |
H33 | 0.4507 | −0.0197 | 0.5734 | 0.035* | |
C34 | 0.4752 (5) | −0.0819 (4) | 0.6409 (4) | 0.026 (2) | |
H34 | 0.4227 | −0.0885 | 0.6534 | 0.031* | |
C35 | 0.5379 (5) | −0.1127 (4) | 0.6689 (4) | 0.029 (2) | |
H35 | 0.5283 | −0.1415 | 0.7003 | 0.035* | |
C36 | 0.6154 (5) | −0.1009 (4) | 0.6504 (4) | 0.029 (2) | |
H36 | 0.6575 | −0.1214 | 0.6703 | 0.035* | |
O9 | 0.6890 (4) | 0.0195 (3) | 0.7262 (3) | 0.0391 (17) | |
C37 | 0.6405 (5) | 0.0040 (5) | 0.7761 (4) | 0.035 (2) | |
H37A | 0.6741 | −0.0037 | 0.8100 | 0.042* | |
H37B | 0.6091 | −0.0369 | 0.7691 | 0.042* | |
C38 | 0.5866 (6) | 0.0642 (5) | 0.7859 (5) | 0.054 (3) | |
H38A | 0.6110 | 0.0971 | 0.8119 | 0.065* | |
H38B | 0.5354 | 0.0500 | 0.8018 | 0.065* | |
C39 | 0.5770 (6) | 0.0933 (5) | 0.7250 (5) | 0.049 (3) | |
H39A | 0.5358 | 0.0694 | 0.7033 | 0.059* | |
H39B | 0.5646 | 0.1417 | 0.7261 | 0.059* | |
C40 | 0.6592 (5) | 0.0804 (4) | 0.6998 (5) | 0.036 (2) | |
H40A | 0.6559 | 0.0747 | 0.6579 | 0.043* | |
H40B | 0.6945 | 0.1185 | 0.7081 | 0.043* |
U11 | U22 | U33 | U12 | U13 | U23 | |
U | 0.02012 (12) | 0.01899 (12) | 0.02056 (12) | 0.0011 (2) | 0.0002 (3) | 0.00084 (12) |
Zn | 0.0213 (4) | 0.0207 (4) | 0.0197 (4) | 0.0011 (6) | 0.0000 (7) | 0.0006 (3) |
O1 | 0.026 (3) | 0.017 (3) | 0.018 (3) | −0.001 (2) | −0.004 (2) | 0.002 (2) |
O2 | 0.026 (3) | 0.021 (3) | 0.013 (3) | 0.003 (2) | 0.001 (2) | 0.001 (2) |
O3 | 0.026 (3) | 0.020 (3) | 0.016 (3) | −0.006 (2) | −0.002 (2) | −0.001 (2) |
O4 | 0.029 (3) | 0.021 (3) | 0.024 (4) | 0.000 (2) | −0.006 (3) | −0.003 (2) |
O5 | 0.023 (3) | 0.027 (3) | 0.036 (4) | 0.008 (3) | −0.003 (3) | 0.004 (3) |
O6 | 0.021 (3) | 0.024 (3) | 0.031 (4) | −0.004 (2) | 0.002 (3) | −0.001 (3) |
O7 | 0.027 (3) | 0.021 (3) | 0.022 (3) | 0.006 (3) | −0.001 (3) | 0.003 (3) |
O8 | 0.024 (3) | 0.024 (3) | 0.032 (4) | 0.003 (2) | 0.004 (3) | 0.003 (2) |
N1 | 0.023 (3) | 0.019 (3) | 0.023 (4) | 0.003 (3) | 0.002 (3) | 0.002 (3) |
N2 | 0.024 (4) | 0.022 (4) | 0.016 (4) | 0.002 (3) | 0.003 (3) | 0.001 (3) |
N3 | 0.026 (4) | 0.023 (4) | 0.018 (4) | 0.002 (3) | 0.004 (3) | −0.002 (3) |
C1 | 0.016 (4) | 0.025 (4) | 0.024 (5) | −0.002 (3) | 0.005 (4) | −0.005 (4) |
C2 | 0.015 (4) | 0.020 (4) | 0.025 (5) | 0.002 (3) | −0.001 (3) | −0.002 (3) |
C3 | 0.020 (4) | 0.021 (4) | 0.019 (5) | −0.002 (3) | 0.000 (3) | −0.001 (3) |
C4 | 0.025 (5) | 0.021 (4) | 0.031 (6) | −0.001 (4) | −0.004 (4) | −0.005 (4) |
C5 | 0.028 (5) | 0.028 (5) | 0.025 (5) | −0.002 (4) | −0.006 (4) | 0.000 (4) |
C6 | 0.017 (4) | 0.038 (5) | 0.020 (5) | 0.004 (4) | −0.005 (4) | 0.000 (4) |
C7 | 0.023 (4) | 0.022 (4) | 0.029 (4) | −0.001 (5) | 0.002 (6) | 0.002 (3) |
C8 | 0.032 (5) | 0.017 (4) | 0.024 (5) | 0.002 (4) | 0.000 (4) | −0.002 (3) |
C9 | 0.017 (4) | 0.025 (5) | 0.024 (5) | 0.002 (3) | 0.001 (4) | 0.003 (4) |
C10 | 0.036 (5) | 0.021 (4) | 0.027 (6) | −0.001 (4) | −0.007 (4) | 0.006 (4) |
C11 | 0.040 (6) | 0.027 (5) | 0.038 (6) | 0.000 (4) | −0.005 (5) | 0.013 (4) |
C12 | 0.027 (5) | 0.042 (5) | 0.015 (5) | −0.003 (4) | 0.000 (4) | 0.007 (4) |
C13 | 0.022 (4) | 0.026 (4) | 0.023 (5) | 0.005 (4) | −0.003 (4) | 0.003 (4) |
C14 | 0.016 (4) | 0.023 (4) | 0.026 (5) | 0.002 (3) | −0.005 (4) | −0.006 (4) |
C15 | 0.018 (4) | 0.025 (4) | 0.015 (5) | 0.003 (3) | 0.001 (3) | −0.007 (3) |
C16 | 0.017 (4) | 0.026 (4) | 0.014 (5) | −0.003 (3) | 0.006 (3) | −0.003 (3) |
C17 | 0.017 (4) | 0.026 (4) | 0.017 (4) | −0.003 (4) | 0.005 (3) | −0.004 (4) |
C18 | 0.016 (4) | 0.030 (5) | 0.020 (5) | −0.003 (4) | 0.003 (3) | −0.009 (4) |
C19 | 0.030 (5) | 0.020 (4) | 0.031 (6) | 0.003 (4) | 0.002 (4) | −0.003 (4) |
C20 | 0.030 (5) | 0.036 (5) | 0.027 (6) | −0.013 (4) | 0.003 (4) | −0.011 (4) |
C21 | 0.013 (4) | 0.036 (5) | 0.024 (5) | −0.011 (4) | 0.006 (4) | −0.008 (4) |
C22 | 0.029 (5) | 0.030 (5) | 0.039 (6) | 0.011 (4) | 0.003 (4) | 0.000 (4) |
C23 | 0.025 (5) | 0.039 (5) | 0.025 (6) | 0.004 (4) | −0.010 (4) | −0.012 (4) |
C24 | 0.020 (5) | 0.032 (5) | 0.028 (6) | −0.005 (4) | 0.005 (4) | −0.002 (4) |
C25 | 0.028 (5) | 0.031 (5) | 0.020 (5) | −0.010 (4) | 0.002 (4) | −0.001 (4) |
C26 | 0.029 (5) | 0.032 (5) | 0.030 (6) | −0.001 (4) | 0.011 (4) | −0.001 (4) |
C27 | 0.038 (5) | 0.025 (5) | 0.032 (6) | 0.009 (4) | −0.006 (4) | 0.002 (4) |
C28 | 0.030 (5) | 0.013 (4) | 0.027 (5) | −0.002 (4) | −0.004 (4) | 0.000 (4) |
C29 | 0.026 (4) | 0.023 (4) | 0.031 (6) | 0.008 (4) | 0.002 (4) | −0.004 (4) |
C30 | 0.027 (4) | 0.021 (4) | 0.036 (5) | 0.004 (4) | −0.004 (4) | −0.014 (4) |
C31 | 0.040 (5) | 0.056 (6) | 0.027 (5) | 0.002 (5) | 0.008 (4) | −0.009 (5) |
C32 | 0.024 (5) | 0.029 (5) | 0.030 (6) | −0.007 (4) | −0.002 (4) | 0.003 (4) |
C33 | 0.032 (5) | 0.029 (5) | 0.027 (6) | 0.001 (4) | −0.006 (4) | 0.002 (4) |
C34 | 0.017 (4) | 0.033 (5) | 0.028 (6) | 0.002 (4) | 0.002 (4) | −0.003 (4) |
C35 | 0.036 (5) | 0.032 (5) | 0.019 (5) | −0.007 (4) | 0.008 (4) | 0.002 (4) |
C36 | 0.021 (4) | 0.034 (5) | 0.031 (5) | 0.002 (4) | −0.001 (4) | −0.005 (4) |
O9 | 0.035 (4) | 0.036 (4) | 0.046 (5) | 0.003 (3) | 0.012 (3) | 0.005 (3) |
C37 | 0.038 (5) | 0.039 (5) | 0.027 (6) | −0.002 (5) | 0.003 (4) | 0.007 (4) |
C38 | 0.048 (7) | 0.071 (7) | 0.044 (7) | 0.022 (6) | 0.031 (6) | 0.014 (6) |
C39 | 0.043 (6) | 0.050 (6) | 0.054 (7) | 0.014 (6) | 0.015 (5) | 0.011 (6) |
C40 | 0.032 (5) | 0.029 (5) | 0.047 (7) | 0.002 (4) | 0.002 (5) | −0.003 (4) |
U—O1 | 2.258 (5) | C13—H13 | 0.9300 |
U—O2 | 2.415 (5) | C15—C16 | 1.451 (10) |
U—O3 | 2.459 (5) | C15—H15 | 0.9300 |
U—O4 | 2.255 (5) | C16—C21 | 1.407 (10) |
U—O5 | 2.385 (5) | C16—C17 | 1.424 (11) |
U—O6 | 2.364 (6) | C17—C18 | 1.419 (11) |
U—O7 | 2.368 (5) | C18—C19 | 1.377 (11) |
U—O8 | 2.383 (5) | C19—C20 | 1.403 (12) |
Zn—O2 | 2.049 (5) | C19—H19 | 0.9300 |
Zn—O3 | 1.997 (5) | C20—C21 | 1.383 (11) |
Zn—N1 | 2.027 (6) | C20—H20 | 0.9300 |
Zn—N2 | 2.105 (7) | C21—H21 | 0.9300 |
Zn—N3 | 2.080 (7) | C22—C23 | 1.503 (11) |
U—Zn | 3.7009 (8) | C22—H22A | 0.9600 |
O1—C1 | 1.356 (9) | C22—H22B | 0.9600 |
O1—O2 | 2.571 (8) | C22—H22C | 0.9600 |
O2—C2 | 1.338 (9) | C23—C24 | 1.413 (12) |
O2—O3 | 2.473 (7) | C24—C25 | 1.379 (12) |
O2—N1 | 2.888 (8) | C24—H24 | 0.9300 |
O3—C17 | 1.317 (9) | C25—C26 | 1.522 (11) |
O3—O4 | 2.576 (7) | C26—H26A | 0.9600 |
O3—N2 | 2.862 (8) | C26—H26B | 0.9600 |
O4—C18 | 1.343 (9) | C26—H26C | 0.9600 |
O5—C23 | 1.280 (10) | C27—C28 | 1.515 (11) |
O6—C25 | 1.265 (10) | C27—H27A | 0.9600 |
O7—C28 | 1.272 (9) | C27—H27B | 0.9600 |
O8—C30 | 1.295 (9) | C27—H27C | 0.9600 |
N1—C7 | 1.290 (10) | C28—C29 | 1.401 (11) |
N1—C8 | 1.480 (10) | C29—C30 | 1.391 (11) |
N1—N2 | 3.010 (9) | C29—H29 | 0.9300 |
N2—C15 | 1.293 (9) | C30—C31 | 1.500 (12) |
N2—C14 | 1.437 (10) | C31—H31A | 0.9600 |
N3—C32 | 1.336 (10) | C31—H31B | 0.9600 |
N3—C36 | 1.359 (10) | C31—H31C | 0.9600 |
C1—C6 | 1.378 (11) | C32—C33 | 1.371 (12) |
C1—C2 | 1.406 (11) | C32—H32 | 0.9300 |
C2—C3 | 1.419 (10) | C33—C34 | 1.379 (12) |
C3—C4 | 1.419 (11) | C33—H33 | 0.9300 |
C3—C7 | 1.451 (11) | C34—C35 | 1.368 (12) |
C4—C5 | 1.382 (11) | C34—H34 | 0.9300 |
C4—H4 | 0.9300 | C35—C36 | 1.382 (11) |
C5—C6 | 1.421 (11) | C35—H35 | 0.9300 |
C5—H5 | 0.9300 | C36—H36 | 0.9300 |
C6—H6 | 0.9300 | O9—C40 | 1.426 (10) |
C7—H7 | 0.9300 | O9—C37 | 1.435 (10) |
C8—C9 | 1.495 (11) | C37—C38 | 1.500 (12) |
C8—H8A | 0.9700 | C37—H37A | 0.9700 |
C8—H8B | 0.9700 | C37—H37B | 0.9700 |
C9—C10 | 1.380 (10) | C38—C39 | 1.518 (14) |
C9—C14 | 1.422 (10) | C38—H38A | 0.9700 |
C10—C11 | 1.371 (12) | C38—H38B | 0.9700 |
C10—H10 | 0.9300 | C39—C40 | 1.512 (12) |
C11—C12 | 1.382 (12) | C39—H39A | 0.9700 |
C11—H11 | 0.9300 | C39—H39B | 0.9700 |
C12—C13 | 1.406 (11) | C40—H40A | 0.9700 |
C12—H12 | 0.9300 | C40—H40B | 0.9700 |
C13—C14 | 1.380 (11) | ||
O1—U—O2 | 66.66 (18) | N2—C15—C16 | 127.5 (8) |
O2—U—O3 | 60.99 (17) | N2—C15—H15 | 116.3 |
O3—U—O4 | 66.10 (17) | C16—C15—H15 | 116.3 |
O4—U—O1 | 166.46 (19) | C21—C16—C17 | 118.2 (7) |
O5—U—O6 | 70.57 (19) | C21—C16—C15 | 118.7 (8) |
O6—U—O7 | 75.89 (19) | C17—C16—C15 | 123.1 (7) |
O7—U—O8 | 70.09 (19) | O3—C17—C18 | 115.9 (7) |
O8—U—O5 | 144.65 (19) | O3—C17—C16 | 124.0 (7) |
O4—U—O6 | 82.5 (2) | C18—C17—C16 | 120.1 (7) |
O1—U—O6 | 86.77 (19) | O4—C18—C19 | 125.1 (8) |
O4—U—O7 | 87.40 (19) | O4—C18—C17 | 115.7 (7) |
O1—U—O7 | 81.97 (19) | C19—C18—C17 | 119.2 (8) |
O4—U—O8 | 85.92 (19) | C18—C19—C20 | 121.5 (8) |
O1—U—O8 | 98.21 (19) | C18—C19—H19 | 119.3 |
O6—U—O8 | 144.45 (18) | C20—C19—H19 | 119.3 |
O4—U—O5 | 98.3 (2) | C21—C20—C19 | 119.5 (8) |
O1—U—O5 | 85.86 (19) | C21—C20—H20 | 120.2 |
O7—U—O5 | 144.8 (2) | C19—C20—H20 | 120.2 |
O4—U—O2 | 126.88 (19) | C20—C21—C16 | 121.4 (8) |
O6—U—O2 | 134.25 (18) | C20—C21—H21 | 119.3 |
O7—U—O2 | 131.41 (18) | C16—C21—H21 | 119.3 |
O8—U—O2 | 78.49 (17) | C23—C22—H22A | 109.5 |
O5—U—O2 | 70.96 (18) | C23—C22—H22B | 109.5 |
O1—U—O3 | 127.36 (17) | H22A—C22—H22B | 109.5 |
O6—U—O3 | 126.85 (18) | C23—C22—H22C | 109.5 |
O7—U—O3 | 139.01 (18) | H22A—C22—H22C | 109.5 |
O8—U—O3 | 77.05 (18) | H22B—C22—H22C | 109.5 |
O5—U—O3 | 72.87 (19) | O5—C23—C24 | 123.3 (8) |
O2—Zn—N1 | 90.2 (2) | O5—C23—C22 | 116.1 (8) |
N1—Zn—N2 | 93.5 (3) | C24—C23—C22 | 120.6 (8) |
N2—Zn—O3 | 88.4 (2) | C25—C24—C23 | 123.5 (8) |
O2—Zn—O3 | 75.3 (2) | C25—C24—H24 | 118.2 |
O2—Zn—N3 | 95.7 (2) | C23—C24—H24 | 118.2 |
O3—Zn—N3 | 117.2 (2) | O6—C25—C24 | 125.8 (8) |
N1—Zn—N3 | 102.8 (3) | O6—C25—C26 | 115.6 (8) |
N2—Zn—N3 | 103.4 (3) | C24—C25—C26 | 118.6 (8) |
O3—Zn—N1 | 138.3 (2) | C25—C26—H26A | 109.5 |
O2—Zn—N2 | 159.2 (2) | C25—C26—H26B | 109.5 |
C1—O1—U | 121.9 (5) | H26A—C26—H26B | 109.5 |
C2—O2—Zn | 126.2 (5) | C25—C26—H26C | 109.5 |
C2—O2—U | 115.6 (5) | H26A—C26—H26C | 109.5 |
Zn—O2—U | 111.8 (2) | H26B—C26—H26C | 109.5 |
C17—O3—Zn | 130.4 (5) | C28—C27—H27A | 109.5 |
C17—O3—U | 117.6 (4) | C28—C27—H27B | 109.5 |
Zn—O3—U | 111.9 (2) | H27A—C27—H27B | 109.5 |
C18—O4—U | 124.4 (5) | C28—C27—H27C | 109.5 |
C23—O5—U | 138.3 (6) | H27A—C27—H27C | 109.5 |
C25—O6—U | 138.1 (5) | H27B—C27—H27C | 109.5 |
C28—O7—U | 138.7 (5) | O7—C28—C29 | 124.7 (8) |
C30—O8—U | 138.6 (5) | O7—C28—C27 | 115.6 (8) |
C7—N1—C8 | 118.3 (6) | C29—C28—C27 | 119.7 (7) |
C7—N1—Zn | 124.1 (6) | C30—C29—C28 | 124.0 (7) |
C8—N1—Zn | 117.6 (5) | C30—C29—H29 | 118.0 |
C15—N2—C14 | 118.7 (7) | C28—C29—H29 | 118.0 |
C15—N2—Zn | 124.6 (6) | O8—C30—C29 | 123.0 (8) |
C14—N2—Zn | 114.8 (5) | O8—C30—C31 | 117.6 (8) |
C32—N3—C36 | 117.1 (7) | C29—C30—C31 | 119.4 (8) |
C32—N3—Zn | 119.4 (5) | C30—C31—H31A | 109.5 |
C36—N3—Zn | 123.5 (5) | C30—C31—H31B | 109.5 |
O1—C1—C6 | 124.6 (8) | H31A—C31—H31B | 109.5 |
O1—C1—C2 | 115.3 (7) | C30—C31—H31C | 109.5 |
C6—C1—C2 | 120.1 (7) | H31A—C31—H31C | 109.5 |
O2—C2—C1 | 115.6 (7) | H31B—C31—H31C | 109.5 |
O2—C2—C3 | 123.9 (8) | N3—C32—C33 | 123.2 (8) |
C1—C2—C3 | 120.4 (7) | N3—C32—H32 | 118.4 |
C2—C3—C4 | 118.3 (8) | C33—C32—H32 | 118.4 |
C2—C3—C7 | 123.0 (7) | C32—C33—C34 | 119.7 (8) |
C4—C3—C7 | 117.5 (7) | C32—C33—H33 | 120.1 |
C5—C4—C3 | 120.3 (8) | C34—C33—H33 | 120.1 |
C5—C4—H4 | 119.9 | C35—C34—C33 | 118.0 (8) |
C3—C4—H4 | 119.9 | C35—C34—H34 | 121.0 |
C4—C5—C6 | 120.5 (8) | C33—C34—H34 | 121.0 |
C4—C5—H5 | 119.7 | C34—C35—C36 | 120.0 (8) |
C6—C5—H5 | 119.7 | C34—C35—H35 | 120.0 |
C1—C6—C5 | 119.8 (8) | C36—C35—H35 | 120.0 |
C1—C6—H6 | 120.1 | N3—C36—C35 | 122.0 (8) |
C5—C6—H6 | 120.1 | N3—C36—H36 | 119.0 |
N1—C7—C3 | 127.4 (7) | C35—C36—H36 | 119.0 |
N1—C7—H7 | 116.3 | C40—O9—C37 | 108.7 (7) |
C3—C7—H7 | 116.3 | O9—C37—C38 | 107.0 (7) |
N1—C8—C9 | 115.4 (7) | O9—C37—H37A | 110.3 |
N1—C8—H8A | 108.4 | C38—C37—H37A | 110.3 |
C9—C8—H8A | 108.4 | O9—C37—H37B | 110.3 |
N1—C8—H8B | 108.4 | C38—C37—H37B | 110.3 |
C9—C8—H8B | 108.4 | H37A—C37—H37B | 108.6 |
H8A—C8—H8B | 107.5 | C37—C38—C39 | 102.7 (8) |
C10—C9—C14 | 117.2 (8) | C37—C38—H38A | 111.2 |
C10—C9—C8 | 119.1 (7) | C39—C38—H38A | 111.2 |
C14—C9—C8 | 123.7 (7) | C37—C38—H38B | 111.2 |
C11—C10—C9 | 123.5 (8) | C39—C38—H38B | 111.2 |
C11—C10—H10 | 118.3 | H38A—C38—H38B | 109.1 |
C9—C10—H10 | 118.3 | C40—C39—C38 | 101.3 (8) |
C10—C11—C12 | 119.0 (8) | C40—C39—H39A | 111.5 |
C10—C11—H11 | 120.5 | C38—C39—H39A | 111.5 |
C12—C11—H11 | 120.5 | C40—C39—H39B | 111.5 |
C11—C12—C13 | 119.8 (8) | C38—C39—H39B | 111.5 |
C11—C12—H12 | 120.1 | H39A—C39—H39B | 109.3 |
C13—C12—H12 | 120.1 | O9—C40—C39 | 107.0 (8) |
C14—C13—C12 | 120.3 (8) | O9—C40—H40A | 110.3 |
C14—C13—H13 | 119.9 | C39—C40—H40A | 110.3 |
C12—C13—H13 | 119.9 | O9—C40—H40B | 110.3 |
C13—C14—C9 | 120.2 (7) | C39—C40—H40B | 110.3 |
C13—C14—N2 | 120.7 (7) | H40A—C40—H40B | 108.6 |
C9—C14—N2 | 118.9 (7) |