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. Author manuscript; available in PMC: 2008 Oct 6.

Published in final edited form as: J Am Chem Soc. 2006 Oct 18;128(41):13497–13507. doi: 10.1021/ja063567+

Table 1.

Summary of the X-ray crystallographic data.

property	1	2 (0.25•C₆H₆)
molecular formula	C₅₆H₈₀N₄O₁₂	C_49.50H_63.50Br₂N₂O₁₀
formula weight	1001.24	1006.34
crystal/color	red block	red block
crystal system	monoclinic	triclinic
space group	P2₁/c	P-1
a, Å	14.920(4)	14.698(5)
b, Å	35.167(9)	19.752(6)
c, Å	10.593(3)	20.370(7)
α, °	90	96.911(9)
β, °	100.379(7)	110.227(9)
χ, °	90	111.428(9)
volume, Å³	5467(2)	4955(3)
Z	4	4
D_calcd/g cm^-3	1.216	1.349
reflns collected	82665	66102
unique reflns	12675 (R_int = 0.0554)	22927 (R_int = 0.0627)
data / restraints / parameters	12675 / 0 / 665	22927 / 48 / 1206
R₁ (I > 2σ(I))	0.0461	0.0483
wR₂ (I > 2σ(I))	0.1141	0.1082
GOF	1.019	1.014