Table 1: Crystal data and structure refinement for 1.

Empirical formula C31 H29 Cl N6 O8
Formula weight 649.05
Temperature 150(2) K
Wavelength 0.71073 Å
Crystal system Monoclinic
Space group C2/c
Unit cell dimensions a = 21.5885(3) Å, α = 90°
b = 11.7485(3) Å, β = 110.790(1)°
c = 24.6939(6) Å, γ = 90°
Volume 5855.4(2) Å3
Z 8
Density (calculated) 1.473 Mg/m3
Absorption coefficient 0.195 mm-1
F(000) 2704
Crystal size 0.20 x 0.20 x 0.20 mm3
Theta range for data collection 2.90 to 27.47°.
Index ranges -27<=h<=28, -14<=k<=15,
-32<=l<=31
Reflections collected 12065
Independent reflections 6670 [R(int) = 0.0444]
Completeness to θ = 27.47° 99.60%
Absorption correction Empirical
Max. and min. transmission 0.9620 and 0.9620
Refinement method Full-matrix least-squares on F2
Data / restraints / parameters 6670 / 9 / 441
Goodness-of-fit on F2 1.035
Final R indices [I (I)] R1 = 0.0514, wR2 = 0.1087
R indices (all data) R1 = 0.0822, wR2 = 0.1231
Extinction coefficient 0.0067(3)
Largest diff. peak and hole 0.245 and -0.454 e.Å-3