InChI=1S/C20H24N6.3CO.BrH.Re/c1-3-5-9-15-14-25(24-23-15)20-19-21-13-16(10-6-4-2)26(19)18-12-8-7-11-17(18)22-20;3*1-2;;/h7-8,11-14H,3-6,9-10H2,1-2H3;;;;1H;/q;;;;;+1/p-1

dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction) Single crystals suitable for X-Ray analysis were obtained via slow evaporation of a acetonitrile solution under ambient conditions.Asymmetric cell consists of three molecules of the complex and five molecules of acetonitrile. Crystal Data for C26.3H29BrN7.67O3Re (M =767.01 g/mol): triclinic, space group P-1 (no. 2), a = 12.6826(3) Å, b = 19.0014(5) Å, c = 21.4662(5) Å, α = 64.742(2)°, β = 74.174(2)°, γ = 71.344(2)°, V = 4376.3(2) Å3, Z = 6, T = 180 K, μ(Mo Kα) = 5.576 mm-1, Dcalc = 1.746 g/cm3, 53827 reflections measured (2.124° ≤ 2Θ ≤ 56°), 21092 unique (Rint = 0.1065, Rsigma = 0.0736) which were used in all calculations. The final R1 was 0.0665 (I > 2σ(I)) and wR2 was 0.1997 (all data).