# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2001
# CCDC Number: 440/246

data_(5) 
_computing_data_collection        'CAD4, Enraf-Nonius, 1984' 
_computing_cell_refinement        'CAD4, Enraf-Nonius, 1984' 
_computing_data_reduction         'MolEN, C.K. Fair, Enraf-Nonius, 1990' 
_computing_structure_solution     'SIR92 (Altomare et al, 1994)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ORTEPII (Johnson, 1976) 
_computing_publication_material   
;
SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1983, 1995)
;  
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
