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Crystallographic data recorded at 90 K with MoKα radiation (λ, 0.71073 Å, 3: a, 11.3057(9, b, 11.6393(9, c, 23.807(2) Å, β, 95.950(2)°, monoclinic, space group P21/n, Z, 2, R1, 0.0310 for 5955 (I > 2σ(I, data, wR2 (all data, 0.0825; 4: a, 13.933(3, b, 14.800(3, c, 21.634(4) Å, α, 97.140(14, β, 109.722(19, γ, 110.349(13)°, triclinic, space group P1, Z, 2, R1, 0.0441 for 31 305 (I > 2σ(I, data, wR2 (all data, 0.1114. CCDC-710216 (3) and CCDC-710217 (4) contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via
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1/n, Z = 2, R1 = 0.0310 for 5955 (I > 2σ(I)) data, wR2 (all data) = 0.0825; 4: a = 13.933(3), b = 14.800(3), c = 21.634(4) Å, α = 97.140(14), β = 109.722(19), γ = 110.349(13)°, triclinic, space group P1, Z = 2, R1 = 0.0441 for 31 305 (I > 2σ(I)) data, wR2 (all data) = 0.1114. CCDC-710216 (3) and CCDC-710217 (4) contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data-request/cif.
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61849128713
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2O was omitted. Calculations were performed with the Gaussian 03 package M. J. Frisch et al., Gaussian 03, Revision B.03; Gaussian, Inc.: Pittsburgh, PA, 2003;
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2O was omitted. Calculations were performed with the Gaussian 03 package (M. J. Frisch et al., Gaussian 03, Revision B.03; Gaussian, Inc.: Pittsburgh, PA, 2003;
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39
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61849149238
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see Supporting Information for full reference and detailed calculation method, and the representations of the molecular orbitals were generated with the Chemcraft program (Grigoriy A. Zhurko., http://www.chemcraftprog.com/index. html).
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see Supporting Information for full reference and detailed calculation method), and the representations of the molecular orbitals were generated with the Chemcraft program (Grigoriy A. Zhurko., http://www.chemcraftprog.com/index. html).
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