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% TeX output generated via IUCr CIF-to-TeX convertor version 1.10
% at 17:14 09 Dec 2004
% Copyright (c) 1992-1995 International Union of Crystallography

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\newif\ifproof \prooffalse\scrollmode
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% (10/9/1998) to allow output of supplementary material
\newif\ifsupmap \supmapfalse
\newif\ifacknow \acknowfalse
\newif\ifwider \widerfalse
\newif\iftableheadprinted \tableheadprintedfalse
\input /usr/local/lib/cif/actacif_99.tex
%\ifproof\voffset=-1.5in\vsize=10.5in\fi (29.7.2003 MAH)
\ifproof\voffset=-1.5in\vsize=10.5in\else\voffset=-0.7in\hsize=40true pc\hoffset=-0.3in\fi
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\progsorttest      % comment out if not wanted - see below
% Computer program references will moved to the end of \exptext
%   in the OUTPUT file (i.e. printed/previewed output).
% The macros have not moved in the TeX file
% If more than 1 structure, programs will be sorted.
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%   spaces) when the same computer program reference is given.
% Comparison is limited to 4 structures; do not use \progsorttest otherwise
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% This inserted as a quick fix as second occurrence not picked up
%\ifproof\else\let\sevenpoint=\tenpoint\let\ninepoint=\tenpoint\overfullrule=0pt\fi
%\ifproof\ifcoord\input /usr/local/lib/cif/disclaim.tex\fi\fi

\def\structI{global}

\global\let\datablock=\structI \newdblock



 
\def\catchline{{\tenit Acta Cryst.\/ }{\tenrm(2003). C\PUBREFVOL,
\PUBREFPGF--\PUBREFPGL}}
\noindent\catchline\par
\vskip10pt

\begingroup\raggedright\title{{\it trans}-3--Benzoyl-2-({\it tert}-butyl)-4-({\rm iso}-butyl)-1,3-oxazolidin-5-one } 

\email{willis@RSC3.anu.oz.au}
\au{Anthony C. Willis, Athelstan L.J. Beckwith  and Matthew J. Tozer }
\aff{Research School of Chemistry, Australian National University, GPO Box 4, Canberra, A.C.T., Australia    2601}
\author{Anthony C. Willis, Athelstan L.J. Beckwith, Matthew J. Tozer}
\address{Research School of Chemistry, Australian National University, GPO Box 4, Canberra, A.C.T., Australia    2601}
\printnotefalse

\defaultfont
%{\eightpoint\noindent (\it Received \rm 00 \it XXXX \rm 1992;
% \it accepted \rm 00 \it XXXX \rm 1992)}

\abstract{The oxazolidinone ring is \Za{} shallow envelope conformation with the 
{\it tert}-butyl and {\rm iso}-butyl groups occupying {\it trans}-positions with respect to 
the ring. The angles at the \ZN{} atom sum to 356.2$^\circ$, indicating \Za{} 
very small degree of pyramidalization at this atom. This is consistent 
with \Zelectron{} delocalization between the \ZN{} atom and the 
carbonyl centre [\ZN{}---\ZC{}=\ZO{} = 1.374(3) \AA{}]. 
} 

\comment{The structure of the title compound was undertaken to establish 
whether \Za{} {\it sec}-butyl group would be formed {\it cis} or {\it trans} to the {\it tert}-butyl group 
as part of \Za{} study of diastereoselectivities of free radical reactions. Details
of the synthetic work will be published elsewhere (Beckwith, Chai \& Tozer, 
1991). 
 
The {\it tert}-butyl and {\rm iso}-butyl groups are {\it trans}, as expected 
from NMR evidence. The oxazolidinone ring is in an envelope conformation 
with \ZC{}(5) the out-of-plane atom. The angle between the least-squares plane 
through atoms \ZO{}(1), \ZC{}(2), \ZC{}(3) and \ZN{}(4) and the plane of \ZN{}(4), \ZC{}(5) and \ZO{}(1) 
is 10.9(2)$^\circ$. Intra-annular torsion angles (starting with 
\ZC{}(5)--\ZO{}(1)--\ZC{}(2)--\ZC{}(3) and proceeding around the ring) are 9.5, $-$2.3, $-$5.4, 10.7 
and $-$12.3(3)$^\circ$. \ZA{} search of the January 1990 Version of the Cambridge 
Structure Database (Allen, Kennard \& Taylor, 1983) revealed three structure 
determinations with 1,3-oxazolidin-5-one fragments (Seebach, Boes, Naef \& 
Schweizer 1983, Karady, Amato \& Weinstock 1984, Weber, Aeschimann, Maetzke \& 
Seebach 1986). Bond lengths and angles in these compounds are comparable 
with those in the present study;  the magnitudes of their respective maximum 
intra-annular torsion angle are 10.2, 1.9 and 10.2$^\circ$. Diagrams and 
most calculations were performed with the {\it Xtal}3.0 package (Hall \& Stewart, 
1990), as was the generation of the Crystallographic Information File used \Zfor{} 
the submission of this paper. 
} 
\def\structII{TOZ}

\global\let\datablock=\structII \newdblock



\global\let\datablock=\structI \newdblock

\global\let\datablock=\structII \newdblock


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%% Figure, Table or Scheme callout - copy lines below %%%%%%%%%%%%%%
%
%\vskip 11pt \noindent Fig. 1 \vskip 11pt
%
%%%%%%%%%%%%%%%%%%%%% New column -copy line below %%%%%%%%%%%%%%%%%%%%%%%%%%
%\vfill\eject
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\ifproof\else\widerfalse\fi
\iftwocol\vfill\enddoublecolumns\twocolfalse\fi
\ifexphead\vskip20pt\noindent
{\tenbf Experimental}
%\chemtext{}
\vskip2pt\let\defaultfont=\ninepoint\defaultfont\par\expheadfalse
\else
\par\iftwocol\vfill\enddoublecolumns\twocolfalse\fi
\let\defaultfont=\ninepoint\defaultfont\par
\vskip8pt\noindent\normalpars
\fi
\noindent{\ninebf Compound \datablock}\vskip2pt
\structno
\noindent{\nineit Crystal data}\nobreak\par
\vskip2pt\begindoublecolumns\twocoltrue\defaultfont
\raggedright
\everypar={\global\parindent=0pt\hangindent=1em\hangafter=1 }\noindent

\chemform{C$_{18}$H$_{25}$NO$_{3}$}
\chemformsum{C$_{18}$H$_{25}$NO$_{3}$}
\molwt{303.40}
\system{orthorhombic}\def\sgsetno{2}
\defaultfont
\sgHM{$P2{}_{1}2{}_{1}2{}_{1}$}
\nobreak\cella{5.959 (1)}
\nobreak\cellb{14.956 (1)}
\nobreak\cellc{19.737 (3)}
\nobreak\cellalpha{90.0}
\nobreak\cellbeta{90.0}
\nobreak\cellgamma{90.0}
\nobreak\cellvol{1759.0 (3}
\nobreak\cellz{4}
\nobreak\dm{1.146}
\radiationtype{\ZCopper{} \ZK{}$\alpha$}
\nobreak\wavelength{1.5418}
\cellrefl{25}
\cellthetamin{25}
\cellthetamax{31}
\absorpmu{0.59}
\celltemp{293}
\shape{prism}
\colour{colourless}
\sizemax{0.32}
\sizemid{0.27}
\sizemin{0.10}

%---------------------------------------------------------------------------
\par\iftwocol\vfill\enddoublecolumns\twocolfalse\fi
\vskip8pt\filbreak\noindent
{\nineit Data collection}\nobreak\par
\vskip2pt\begindoublecolumns\twocoltrue\defaultfont
\raggedright
\everypar={\global\parindent=0pt\hangindent=1em\hangafter=1 }\noindent
\global\MTHETAfalse

\diffrdevice{Philips PW1100/20 \Zdiffractometer{}}
\diffrmethod{$\theta$/2$\theta$}
\absorptype{{\it SHELX}76 Gaussian}
\absorpTmin{0.933}
\absorpTmax{0.824}
\reflmeas{1592}
\Rmerge{0}
\reflthetamax{61.97}
\hmin{0}
\hmax{6}
\kmin{$-$17}
\kmax{0}
\lmin{0}
\lmax{22}
\standno{3}
\standfreqt{120}
\standdecay{0}

%---------------------------------------------------------------------------
\par\iftwocol\vfill\enddoublecolumns\twocolfalse\fi
\vskip8pt\filbreak\noindent
{\nineit Refinement}\nobreak\par
\vskip2pt\begindoublecolumns\twocoltrue\defaultfont
\raggedright
\everypar={\global\parindent=0pt\hangindent=1em\hangafter=1 }\noindent

\forfsquared{\ZF{}}
\Robs{0.034}
\wRobs{0.042}
\wRall{0.044}
\Sobs{1.515}
\Sall{1.462}
\refrefl{1408}
\parametersno{272}
\hydrogen{Only coordinates of H atoms refined except \ZH{}332\ZB{} H-atom parameters not refined}
\weight{1/($\sigma$$^{2}$(\ZF{})+0.0004\ZF{}$^{2}$)}
\shiftmax{0.535}
\diffdensmax{0.131}
\nobreak\diffdensmin{$-$0.108}
\extinction{Zachariasen}
\extcoeffLarson{3514 (42)}
%\atdesc{?}
%\sfreal{0.017}
%\sfimag{0.009}
%\atdesc{?}
%\sfreal{0}
%\sfimag{0}
%\atdesc{?}
%\sfreal{0.047}
%\sfimag{0.032}
%\atdesc{?}
%\sfreal{0.029}
%\sfimag{0.018}
\sfsource{International Tables Vol IV Table 2.3.1}
\defaultfont
\absconfig{The absolute configuration was assigned to agree with the known chirality 
 at \ZC{}(3) arising from its precursor \Zl{}-leucine. 
} 
\Flack{0}

\par\iftwocol\vfill\enddoublecolumns\twocolfalse\fi\filbreak\noindent

\computdatacollect{Philips PW1100/20 software 1976}
\computcellref{{\it Xtal} LATCON}
\computdatred{{\it PWREDU}, {\it Xtal} {\it ADDREF} {\it SORTRF}}
\computsol{{\it SHELXS}86}
\computref{{\it SHELX}76, {\it Xtal} {\it CRYLSQ}}
\computpub{{\it Xtal} {\it BONDLA} {\it CIFIO}}

%%%%%%%%%%%%%%%%%%%%%%%%%% Table of coordinates %%%%%%%%%%%%%%%%%%%%%%%%%%%%
\ifcoord\cifheadfalse\else\ifcoordprinted\cifheadfalse\else\cifheadtrue\fi\fi
%\ifproof\else\cifheadfalse\fi%Commented out to allow output of supplementary in preprint
%%%%%% Output running heads in proof mode and end of paper
\ifcifhead\ifproof
\AUTHORHEAD{\authorhead}\CHEMFORM{\chemhead}
\AUTHORHEAD{\authorhead}\CHEMFORM{\chemhead}
\AUTHORHEAD{\authorhead}\CHEMFORM{\chemhead}
\fi\fi
\ifcifhead\filbreak\ifproof\input /usr/local/lib/cif/supdata_pro.tex\supmaptrue\else\input /usr/local/lib/cif/supdata_pre.tex\supmaptrue\let\sevenpoint=\neweightpoint\let\ninepoint=\neweightpoint\let\tenpoint=\neweightpoint\let\eightpoint=\neweightpoint\fi\fi
%\tooNARROWtrue           % remove `%' if table is too narrow    
\iftwocol\enddoublecolumns\twocolfalse\fi\ifcifhead\else\filbreak\fi
\ifproof\else\widertrue\fi
%\ifproof\else\bigskip\centerline{{\bf THE FOLLOWING TABLES HAVE BEEN  GENERATED AUTOMATICALLY.}}
%\centerline{{\bf AUTHOR/COED PLEASE ADVISE IF MS TABLE TO BE USED INSTEAD}}\fi
%\ifproof\else\medskip\input /usr/local/lib/cif/coord.tex\fi%MAH 9.9.98
\ifcoordprinted\vskip2pt\else\medskip\noindent \parindent=0pt \leftskip=0pt plus1fil\fi
\rightskip=0pt plus-1fil \parfillskip=0pt plus2fil
\ifcifhead\ifproof\hrule height0.2pt width19pc\vskip4pt\else\hrule height0.2pt width35pc\fi\fi%\vskip4pt
\ifcoord\else\ifcoordprinted\ifproof\hrule height0.2pt width19pc\vskip9pt\filbreak\hrule height0.2pt width 19pc\vskip2pt\else\hrule height0.2pt width35pc\fi\fi\coordprintedtrue\fi%\vskip4pt
%
%
{\tenrm Table \ifcoord{\tableno. }\else{{\tenit S}\tableno. }\fi }{\tenit Fractional atomic coordinates and equivalent
isotropic displacement parameters {\tenit (\AA$^{\it 2}$)} 
for {\tenit \datablock}}\par
%%%%%%%%%%% Ueq/Beq expressions as listed in the style manual %%%%%%%%%%%
%
%%%%%%%%%%% Choose the expression carefully %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\Uone
\Utwo
%\Uthree
%\Ufour
%\Ufive
%\Usix
%\Useven
%\Bone
%\Btwo
%\Bthree
%\Bfour
%\Bfive
%\Bsix
%\Bseven
%

\sevenpoint

\settabs 5 \columns
\+ \dummy	&{\hfill \kern-20pt\extra{\eightit x} \hfill}	&{\hfill \kern-5pt\extra{\eightit y} \hfill}	&{\hfill \kern5pt\extra{\eightit z} \hfill}	&{\eightpoint\hfill \kern13pt\extra$U_{\rm eq}$ \hfill}	&\cr
\+ {\ZO{}1}	&\kC\V{0.4154 (4)}	&\kD\V{0.5699 (1)}	&\kE\V{0.3026 (0)}	&\kA\V{0.060 (1)} &\cr
\+ {\ZC{}2}	&\kC\V{0.5630 (5)}	&\kD\V{0.5087 (2)}	&\kE\V{0.3246 (1)}	&\kA\V{0.060 (2)} &\cr
\+ {\ZC{}3}	&\kC\V{0.5350 (5)}	&\kD\V{0.4920 (2)}	&\kE\V{0.3997 (1)}	&\kA\V{0.048 (1)} &\cr
\+ {\ZN{}4}	&\kC\V{0.3570 (3)}	&\kD\V{0.5558 (1)}	&\kE\V{0.4167 (0)}	&\kA\V{0.039 (1)} &\cr
\+ {\ZC{}5}	&\kC\V{0.3000 (5)}	&\kD\V{0.6122 (2)}	&\kE\V{0.3581 (1)}	&\kA\V{0.045 (1)} &\cr
\+ {\ZO{}21}	&\kC\V{0.6958 (5)}	&\kD\V{0.4738 (2)}	&\kE\V{0.2874 (1)}	&\kA\V{0.090 (2)} &\cr
\+ {\ZC{}31}	&\kC\V{0.4869 (6)}	&\kD\V{0.3929 (2)}	&\kE\V{0.4143 (2)}	&\kA\V{0.059 (2)} &\cr
\+ {\ZC{}32}	&\kC\V{0.2552 (7)}	&\kD\V{0.3558 (2)}	&\kE\V{0.3953 (2)}	&\kA\V{0.073 (2)} &\cr
\+ {\ZC{}321}	&\kC\V{0.209 (1)}	&\kD\V{0.3542 (4)}	&\kE\V{0.3211 (3)}	&\kA\V{0.111 (4)} &\cr
\+ {\ZC{}322}	&\kC\V{0.230 (1)}	&\kD\V{0.2626 (3)}	&\kE\V{0.4264 (3)}	&\kA\V{0.149 (5)} &\cr
\+ {\ZC{}41}	&\kC\V{0.2034 (4)}	&\kD\V{0.5476 (2)}	&\kE\V{0.4682 (1)}	&\kA\V{0.041 (1)} &\cr
\+ {\ZO{}41}	&\kC\V{0.0124 (3)}	&\kD\V{0.5776 (1)}	&\kE\V{0.4624 (0)}	&\kA\V{0.054 (1)} &\cr
\+ {\ZC{}411}	&\kC\V{0.2826 (4)}	&\kD\V{0.5093 (2)}	&\kE\V{0.5334 (1)}	&\kA\V{0.043 (1)} &\cr
\+ {\ZC{}412}	&\kC\V{0.1315 (5)}	&\kD\V{0.4613 (2)}	&\kE\V{0.5725 (1)}	&\kA\V{0.064 (2)} &\cr
\+ {\ZC{}413}	&\kC\V{0.1914 (7)}	&\kD\V{0.4324 (3)}	&\kE\V{0.6366 (2)}	&\kA\V{0.086 (2)} &\cr
\+ {\ZC{}414}	&\kC\V{0.3987 (6)}	&\kD\V{0.4522 (3)}	&\kE\V{0.6620 (1)}	&\kA\V{0.078 (2)} &\cr
\+ {\ZC{}415}	&\kC\V{0.5494 (6)}	&\kD\V{0.4997 (2)}	&\kE\V{0.6241 (1)}	&\kA\V{0.065 (2)} &\cr
\+ {\ZC{}416}	&\kC\V{0.4920 (5)}	&\kD\V{0.5279 (2)}	&\kE\V{0.5594 (1)}	&\kA\V{0.053 (2)} &\cr
\+ {\ZC{}51}	&\kC\V{0.3745 (5)}	&\kD\V{0.7097 (2)}	&\kE\V{0.3634 (1)}	&\kA\V{0.052 (2)} &\cr
\+ {\ZC{}511}	&\kC\V{0.6299 (6)}	&\kD\V{0.7166 (3)}	&\kE\V{0.3669 (2)}	&\kA\V{0.072 (2)} &\cr
\+ {\ZC{}512}	&\kC\V{0.2881 (8)}	&\kD\V{0.7581 (3)}	&\kE\V{0.3000 (2)}	&\kA\V{0.079 (2)} &\cr
\+ {\ZC{}513}	&\kC\V{0.2757 (7)}	&\kD\V{0.7522 (2)}	&\kE\V{0.4267 (2)}	&\kA\V{0.068 (2)} &\cr
% \+ {\ZH{}3}	&\kC\V{0.679 (5)}	&\kD\V{0.510 (2)}	&\kE\V{0.422 (1)}	&\kA\V{0.06000} &\cr
% \+ {\ZH{}5}	&\kC\V{0.135 (5)}	&\kD\V{0.608 (2)}	&\kE\V{0.350 (1)}	&\kA\V{0.06000} &\cr
% \+ {\ZH{}31\ZA{}}	&\kC\V{0.507 (5)}	&\kD\V{0.381 (2)}	&\kE\V{0.461 (2)}	&\kA\V{0.07000} &\cr
% \+ {\ZH{}31\ZB{}}	&\kC\V{0.593 (6)}	&\kD\V{0.357 (2)}	&\kE\V{0.390 (2)}	&\kA\V{0.07000} &\cr
% \+ {\ZH{}32}	&\kC\V{0.129 (6)}	&\kD\V{0.401 (3)}	&\kE\V{0.417 (2)}	&\kA\V{0.09000} &\cr
% \+ {\ZH{}321\ZA{}}	&\kC\V{0.330 (9)}	&\kD\V{0.311 (4)}	&\kE\V{0.306 (3)}	&\kA\V{0.14000} &\cr
% \+ {\ZH{}321\ZB{}}	&\kC\V{0.22 (1)}	&\kD\V{0.415 (4)}	&\kE\V{0.298 (2)}	&\kA\V{0.14000} &\cr
% \+ {\ZH{}321\ZC{}}	&\kC\V{0.04 (1)}	&\kD\V{0.318 (3)}	&\kE\V{0.320 (2)}	&\kA\V{0.14000} &\cr
% \+ {\ZH{}322\ZA{}}	&\kC\V{0.25 (1)}	&\kD\V{0.272 (4)}	&\kE\V{0.475 (3)}	&\kA\V{0.19000} &\cr
% \+ {\ZH{}322\ZB{}}	&\kC\V{0.34976}	&\kD\V{0.22118}	&\kE\V{0.40954}	&\kA\V{0.19000} &\cr
% \+ {\ZH{}322\ZC{}}	&\kC\V{0.08 (1)}	&\kD\V{0.234 (4)}	&\kE\V{0.397 (3)}	&\kA\V{0.19000} &\cr
% \+ {\ZH{}412}	&\kC{$-$0.007 (6)}	&\kD\V{0.447 (2)}	&\kE\V{0.552 (2)}	&\kA\V{0.08000} &\cr
% \+ {\ZH{}413}	&\kC\V{0.096 (7)}	&\kD\V{0.392 (3)}	&\kE\V{0.661 (2)}	&\kA\V{0.11000} &\cr
% \+ {\ZH{}414}	&\kC\V{0.447 (7)}	&\kD\V{0.433 (2)}	&\kE\V{0.708 (2)}	&\kA\V{0.10000} &\cr
% \+ {\ZH{}415}	&\kC\V{0.722 (6)}	&\kD\V{0.521 (2)}	&\kE\V{0.641 (2)}	&\kA\V{0.08000} &\cr
% \+ {\ZH{}416}	&\kC\V{0.588 (5)}	&\kD\V{0.564 (2)}	&\kE\V{0.535 (1)}	&\kA\V{0.07000} &\cr
% \+ {\ZH{}511\ZA{}}	&\kC\V{0.683 (7)}	&\kD\V{0.692 (2)}	&\kE\V{0.322 (2)}	&\kA\V{0.09000} &\cr
% \+ {\ZH{}511\ZB{}}	&\kC\V{0.689 (6)}	&\kD\V{0.681 (2)}	&\kE\V{0.408 (2)}	&\kA\V{0.09000} &\cr
% \+ {\ZH{}511\ZC{}}	&\kC\V{0.678 (7)}	&\kD\V{0.781 (3)}	&\kE\V{0.372 (2)}	&\kA\V{0.09000} &\cr
% \+ {\ZH{}512\ZA{}}	&\kC\V{0.143 (8)}	&\kD\V{0.759 (3)}	&\kE\V{0.302 (2)}	&\kA\V{0.10000} &\cr
% \+ {\ZH{}512\ZB{}}	&\kC\V{0.345 (7)}	&\kD\V{0.726 (3)}	&\kE\V{0.258 (2)}	&\kA\V{0.10000} &\cr
% \+ {\ZH{}512\ZC{}}	&\kC\V{0.361 (7)}	&\kD\V{0.820 (3)}	&\kE\V{0.302 (2)}	&\kA\V{0.10000} &\cr
% \+ {\ZH{}513\ZA{}}	&\kC\V{0.337 (6)}	&\kD\V{0.717 (2)}	&\kE\V{0.469 (2)}	&\kA\V{0.09000} &\cr
% \+ {\ZH{}513\ZB{}}	&\kC\V{0.115 (7)}	&\kD\V{0.757 (3)}	&\kE\V{0.426 (2)}	&\kA\V{0.09000} &\cr
% \+ {\ZH{}513\ZC{}}	&\kC\V{0.329 (6)}	&\kD\V{0.817 (2)}	&\kE\V{0.430 (2)}	&\kA\V{0.09000} &\cr

\defaultfont

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Table of bonds %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\iftwocol\enddoublecolumns\twocolfalse\fi\filbreak
\filbreak
\tableheadprintedtrue
\ifproof\else\widertrue\fi
\medskip\noindent \parindent=0pt \leftskip=0pt plus1fil
\rightskip=0pt plus-1fil \parfillskip=0pt plus2fil
%\baselineskip=12pt
{\tenrm Table \ifsupmap{{\tenit S}\tableno. }\else{\tableno. }\fi }{\tenit \ifsupmap{Geometric }\else{Selected geometric }\fi parameters {\tenit (\AA, $^\circ$)}
%{\tenrm Table \tableno. }{\tenit Bond lengths {\tenrm (\AA)} and angles
% {\tenrm ($^\circ$)}
for {\tenit \datablock}}\par

\begindoublecolumns\twocoltrue

\sevenpoint

\settabs 2 \columns
\+ {\ZO{}1}---{\ZC{}2}	&\kX{1.342 (4)} &\cr
\+ {\ZO{}1}---{\ZC{}5}	&\kX{1.439 (3)} &\cr
\+ {\ZC{}2}---{\ZC{}3}	&\kX{1.512 (4)} &\cr
\+ {\ZC{}2}$^{\rm i}$---{\ZO{}21}	&\kX{1.199 (4)} &\cr
\+ {\ZC{}3}$^{\rm ii}$---{\ZN{}4}$^{\rm iii}$	&\kX{1.465 (3)} &\cr
\+ {\ZC{}3}$^{\rm iv}$---{\ZC{}31}	&\kX{1.537 (4)} &\cr
% \+ {\ZC{}3}---{\ZH{}3}	&\kX{1.00 (3)} &\cr
\+ {\ZN{}4}---{\ZC{}5}	&\kX{1.472 (3)} &\cr
\+ {\ZN{}4}---{\ZC{}41}	&\kX{1.374 (3)} &\cr
\+ {\ZC{}5}---{\ZC{}51}	&\kX{1.528 (4)} &\cr
% \+ {\ZC{}5}---{\ZH{}5}	&\kX{1.00 (3)} &\cr
\+ {\ZC{}31}---{\ZC{}32}	&\kX{1.535 (5)} &\cr
% \+ {\ZC{}31}---{\ZH{}31\ZA{}}	&\kX{0.95 (3)} &\cr
% \+ {\ZC{}31}---{\ZH{}31\ZB{}}	&\kX{0.96 (3)} &\cr
\+ {\ZC{}32}---{\ZC{}321}	&\kX{1.490 (7)} &\cr
\+ {\ZC{}32}---{\ZC{}322}	&\kX{1.531 (6)} &\cr
% \+ {\ZC{}32}---{\ZH{}32}	&\kX{1.10 (4)} &\cr
% \+ {\ZC{}321}---{\ZH{}321\ZA{}}	&\kX{1.01 (5)} &\cr
% \+ {\ZC{}321}---{\ZH{}321\ZB{}}	&\kX{1.02 (5)} &\cr
% \+ {\ZC{}321}---{\ZH{}321\ZC{}}	&\kX{1.14 (6)} &\cr
% \+ {\ZC{}322}---{\ZH{}322\ZA{}}	&\kX{0.98 (5)} &\cr
% \+ {\ZC{}322}---{\ZH{}322\ZB{}}	&\kX{1.002} &\cr
% \+ {\ZC{}322}---{\ZH{}322\ZC{}}	&\kX{1.15 (7)} &\cr
\+ {\ZC{}41}---{\ZO{}41}	&\kX{1.229 (3)} &\cr
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\+ {\ZC{}411}---{\ZC{}416}	&\kX{1.378 (4)} &\cr
\+ {\ZC{}412}---{\ZC{}413}	&\kX{1.383 (4)} &\cr
% \+ {\ZC{}412}---{\ZH{}412}	&\kX{0.94 (4)} &\cr
\+ {\ZC{}413}---{\ZC{}414}	&\kX{1.366 (5)} &\cr
% \+ {\ZC{}413}---{\ZH{}413}	&\kX{0.96 (4)} &\cr
\+ {\ZC{}414}---{\ZC{}415}	&\kX{1.368 (5)} &\cr
% \+ {\ZC{}414}---{\ZH{}414}	&\kX{1.00 (4)} &\cr
\+ {\ZC{}415}---{\ZC{}416}	&\kX{1.387 (4)} &\cr
% \+ {\ZC{}415}---{\ZH{}415}	&\kX{1.12 (4)} &\cr
% \+ {\ZC{}416}---{\ZH{}416}	&\kX{0.93 (3)} &\cr
\+ {\ZC{}51}---{\ZC{}511}	&\kX{1.527 (5)} &\cr
\+ {\ZC{}51}---{\ZC{}512}	&\kX{1.533 (5)} &\cr
\+ {\ZC{}51}---{\ZC{}513}	&\kX{1.520 (5)} &\cr
% \+ {\ZC{}511}---{\ZH{}511\ZA{}}	&\kX{1.00 (4)} &\cr
% \+ {\ZC{}511}---{\ZH{}511\ZB{}}	&\kX{1.03 (4)} &\cr
% \+ {\ZC{}511}---{\ZH{}511\ZC{}}	&\kX{1.01 (4)} &\cr
% \+ {\ZC{}512}---{\ZH{}512\ZA{}}	&\kX{0.87 (5)} &\cr
% \+ {\ZC{}512}---{\ZH{}512\ZB{}}	&\kX{1.03 (4)} &\cr
% \+ {\ZC{}512}---{\ZH{}512\ZC{}}	&\kX{1.03 (4)} &\cr
% \+ {\ZC{}513}---{\ZH{}513\ZA{}}	&\kX{1.06 (3)} &\cr
% \+ {\ZC{}513}---{\ZH{}513\ZB{}}	&\kX{0.96 (4)} &\cr
% \+ {\ZC{}513}---{\ZH{}513\ZC{}}	&\kX{1.02 (4)} &\cr

\iftwocol\enddoublecolumns\twocolfalse\fi\filbreak


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Table of angles %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\ifproof\else\goodbreak\fi
\ifproof\else\widertrue\fi
\iftableheadprinted\else\tablehead{Selected geometric parameters (\AA, $^\circ$)}\tableheadprintedtrue\fi
\leftskip=0pt\rightskip=0pt \parfillskip=0pt plus1fil

\begindoublecolumns\twocoltrue

\sevenpoint

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\+ {\ZC{}3}---{\ZC{}2}---{\ZO{}21}	&\kY {127.0 (3)} &\cr
\+ {\ZC{}2}---{\ZC{}3}---{\ZN{}4}	&\kY {101.3 (2)} &\cr
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% \+ {\ZC{}2}---{\ZC{}3}---{\ZH{}3}	&\kY {107 (1)} &\cr
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% \+ {\ZC{}31}---{\ZC{}3}---{\ZH{}3}	&\kY {110 (1)} &\cr
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% \+ {\ZO{}1}---{\ZC{}5}---{\ZH{}5}	&\kY {109 (1)} &\cr
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% \+ {\ZN{}4}---{\ZC{}5}---{\ZH{}5}	&\kY {109 (1)} &\cr
% \+ {\ZC{}51}---{\ZC{}5}---{\ZH{}5}	&\kY {111 (1)} &\cr
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% \+ {\ZC{}3}---{\ZC{}31}---{\ZH{}31\ZA{}}	&\kY {110 (1)} &\cr
% \+ {\ZC{}3}---{\ZC{}31}---{\ZH{}31\ZB{}}	&\kY {109 (1)} &\cr
% \+ {\ZC{}32}---{\ZC{}31}---{\ZH{}31\ZA{}}	&\kY {107 (1)} &\cr
% \+ {\ZC{}32}---{\ZC{}31}---{\ZH{}31\ZB{}}	&\kY {105 (1)} &\cr
% \+ {\ZH{}31\ZA{}}---{\ZC{}31}---{\ZH{}31\ZB{}}	&\kY {108 (1)} &\cr
\+ {\ZC{}31}---{\ZC{}32}---{\ZC{}321}	&\kY {114.5 (4)} &\cr
\+ {\ZC{}31}---{\ZC{}32}---{\ZC{}322}	&\kY {108.6 (4)} &\cr
% \+ {\ZC{}31}---{\ZC{}32}---{\ZH{}32}	&\kY {107 (1)} &\cr
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% \+ {\ZC{}321}---{\ZC{}32}---{\ZH{}32}	&\kY {105 (1)} &\cr
% \+ {\ZC{}322}---{\ZC{}32}---{\ZH{}32}	&\kY {110 (1)} &\cr
% \+ {\ZC{}32}---{\ZC{}321}---{\ZH{}321\ZA{}}	&\kY \I{99 (1)} &\cr
% \+ {\ZC{}32}---{\ZC{}321}---{\ZH{}321\ZB{}}	&\kY {114 (1)} &\cr
% \+ {\ZC{}32}---{\ZC{}321}---{\ZH{}321\ZC{}}	&\kY {101 (1)} &\cr
% \+ {\ZH{}321\ZA{}}---{\ZC{}321}---{\ZH{}321\ZB{}}	&\kY {113 (1)} &\cr
% \+ {\ZH{}321\ZA{}}---{\ZC{}321}---{\ZH{}321\ZC{}}	&\kY {109 (1)} &\cr
% \+ {\ZH{}321\ZB{}}---{\ZC{}321}---{\ZH{}321\ZC{}}	&\kY {119 (1)} &\cr
% \+ {\ZC{}32}---{\ZC{}322}---{\ZH{}322\ZA{}}	&\kY {104 (1)} &\cr
% \+ {\ZC{}32}---{\ZC{}322}---{\ZH{}322\ZB{}}	&\kY {111.1} &\cr
% \+ {\ZC{}32}---{\ZC{}322}---{\ZH{}322\ZC{}}	&\kY {103 (1)} &\cr
% \+ {\ZH{}322\ZA{}}---{\ZC{}322}---{\ZH{}322\ZB{}}	&\kY {108} &\cr
% \+ {\ZH{}322\ZA{}}---{\ZC{}322}---{\ZH{}322\ZC{}}	&\kY {131 (1)} &\cr
% \+ {\ZH{}322\ZB{}}---{\ZC{}322}---{\ZH{}322\ZC{}}	&\kY \I{99} &\cr
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\+ {\ZN{}4}---{\ZC{}41}---{\ZC{}411}	&\kY {117.6 (2)} &\cr
\+ {\ZO{}41}---{\ZC{}41}---{\ZC{}411}	&\kY {121.1 (2)} &\cr
\+ {\ZC{}41}---{\ZC{}411}---{\ZC{}412}	&\kY {118.4 (2)} &\cr
\+ {\ZC{}41}---{\ZC{}411}---{\ZC{}416}	&\kY {122.2 (2)} &\cr
\+ {\ZC{}412}---{\ZC{}411}---{\ZC{}416}	&\kY {119.0 (2)} &\cr
\+ {\ZC{}411}---{\ZC{}412}---{\ZC{}413}	&\kY {120.3 (3)} &\cr
% \+ {\ZC{}411}---{\ZC{}412}---{\ZH{}412}	&\kY {117 (1)} &\cr
% \+ {\ZC{}413}---{\ZC{}412}---{\ZH{}412}	&\kY {123 (1)} &\cr
\+ {\ZC{}412}---{\ZC{}413}---{\ZC{}414}	&\kY {120.1 (3)} &\cr
% \+ {\ZC{}412}---{\ZC{}413}---{\ZH{}413}	&\kY {120 (1)} &\cr
% \+ {\ZC{}414}---{\ZC{}413}---{\ZH{}413}	&\kY {119 (1)} &\cr
\+ {\ZC{}413}---{\ZC{}414}---{\ZC{}415}	&\kY {120.4 (3)} &\cr
% \+ {\ZC{}413}---{\ZC{}414}---{\ZH{}414}	&\kY {122 (1)} &\cr
% \+ {\ZC{}415}---{\ZC{}414}---{\ZH{}414}	&\kY {117 (1)} &\cr
\+ {\ZC{}414}---{\ZC{}415}---{\ZC{}416}	&\kY {120.0 (3)} &\cr
% \+ {\ZC{}414}---{\ZC{}415}---{\ZH{}415}	&\kY {126 (1)} &\cr
% \+ {\ZC{}416}---{\ZC{}415}---{\ZH{}415}	&\kY {114 (1)} &\cr
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% \+ {\ZC{}411}---{\ZC{}416}---{\ZH{}416}	&\kY {119 (1)} &\cr
% \+ {\ZC{}415}---{\ZC{}416}---{\ZH{}416}	&\kY {120 (1)} &\cr
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\+ {\ZC{}5}---{\ZC{}51}---{\ZC{}512}	&\kY {107.3 (3)} &\cr
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\+ {\ZC{}511}---{\ZC{}51}---{\ZC{}513}	&\kY {108.7 (3)} &\cr
\+ {\ZC{}512}---{\ZC{}51}---{\ZC{}513}	&\kY {110.0 (3)} &\cr
% \+ {\ZC{}51}---{\ZC{}511}---{\ZH{}511\ZA{}}	&\kY {104 (1)} &\cr
% \+ {\ZC{}51}---{\ZC{}511}---{\ZH{}511\ZB{}}	&\kY {110 (1)} &\cr
% \+ {\ZC{}51}---{\ZC{}511}---{\ZH{}511\ZC{}}	&\kY {111 (1)} &\cr
% \+ {\ZH{}511\ZA{}}---{\ZC{}511}---{\ZH{}511\ZB{}}	&\kY {113 (1)} &\cr
% \+ {\ZH{}511\ZA{}}---{\ZC{}511}---{\ZH{}511\ZC{}}	&\kY {111 (1)} &\cr
% \+ {\ZH{}511\ZB{}}---{\ZC{}511}---{\ZH{}511\ZC{}}	&\kY {108 (1)} &\cr
% \+ {\ZC{}51}---{\ZC{}512}---{\ZH{}512\ZA{}}	&\kY {108 (1)} &\cr
% \+ {\ZC{}51}---{\ZC{}512}---{\ZH{}512\ZB{}}	&\kY {109 (1)} &\cr
% \+ {\ZC{}51}---{\ZC{}512}---{\ZH{}512\ZC{}}	&\kY {105 (1)} &\cr
% \+ {\ZH{}512\ZA{}}---{\ZC{}512}---{\ZH{}512\ZB{}}	&\kY {112 (1)} &\cr
% \+ {\ZH{}512\ZA{}}---{\ZC{}512}---{\ZH{}512\ZC{}}	&\kY {114 (1)} &\cr
% \+ {\ZH{}512\ZB{}}---{\ZC{}512}---{\ZH{}512\ZC{}}	&\kY {108 (1)} &\cr
% \+ {\ZC{}51}---{\ZC{}513}---{\ZH{}513\ZA{}}	&\kY {108 (1)} &\cr
% \+ {\ZC{}51}---{\ZC{}513}---{\ZH{}513\ZB{}}	&\kY {114 (1)} &\cr
% \+ {\ZC{}51}---{\ZC{}513}---{\ZH{}513\ZC{}}	&\kY {109 (1)} &\cr
% \+ {\ZH{}513\ZA{}}---{\ZC{}513}---{\ZH{}513\ZB{}}	&\kY {113 (1)} &\cr
% \+ {\ZH{}513\ZA{}}---{\ZC{}513}---{\ZH{}513\ZC{}}	&\kY {108 (1)} &\cr
% \+ {\ZH{}513\ZB{}}---{\ZC{}513}---{\ZH{}513\ZC{}}	&\kY {104 (1)} &\cr

\iftwocol\enddoublecolumns\twocolfalse\fi\filbreak
% \+ {\ZC{}5}---{\ZO{}1}---{\ZC{}2}---{\ZC{}3}	&\kZ {9.5 (3)} &\cr
% \+ {\ZC{}5}---{\ZO{}1}---{\ZC{}2}---{\ZO{}21}	&\kZ {$-$170.6 (3)} &\cr
% \+ {\ZC{}2}---{\ZO{}1}---{\ZC{}5}---{\ZN{}4}	&\kZ {$-$12.3 (3)} &\cr
% \+ {\ZC{}2}---{\ZO{}1}---{\ZC{}5}---{\ZC{}51}	&\kZ {111.2 (3)} &\cr
% \+ {\ZC{}2}---{\ZO{}1}---{\ZC{}5}---{\ZH{}5}	&\kZ {$-$128 (1)} &\cr
% \+ {\ZO{}1}---{\ZC{}2}---{\ZC{}3}---{\ZN{}4}	&\kZ {$-$2.3 (3)} &\cr
% \+ {\ZO{}1}---{\ZC{}2}---{\ZC{}3}---{\ZC{}31}	&\kZ {122.5 (3)} &\cr
% \+ {\ZO{}1}---{\ZC{}2}---{\ZC{}3}---{\ZH{}3}	&\kZ {$-$118 (1)} &\cr
% \+ {\ZO{}21}---{\ZC{}2}---{\ZC{}3}---{\ZN{}4}	&\kZ {177.7 (3)} &\cr
% \+ {\ZO{}21}---{\ZC{}2}---{\ZC{}3}---{\ZC{}31}	&\kZ {$-$57.5 (4)} &\cr
% \+ {\ZO{}21}---{\ZC{}2}---{\ZC{}3}---{\ZH{}3}	&\kZ {62 (1)} &\cr
% \+ {\ZC{}2}---{\ZC{}3}---{\ZN{}4}---{\ZC{}5}	&\kZ {$-$5.4 (3)} &\cr
% \+ {\ZC{}2}---{\ZC{}3}---{\ZN{}4}---{\ZC{}41}	&\kZ {152.1 (2)} &\cr
% \+ {\ZC{}31}---{\ZC{}3}---{\ZN{}4}---{\ZC{}5}	&\kZ {$-$126.5 (2)} &\cr
% \+ {\ZC{}31}---{\ZC{}3}---{\ZN{}4}---{\ZC{}41}	&\kZ {31.0 (3)} &\cr
% \+ {\ZH{}3}---{\ZC{}3}---{\ZN{}4}---{\ZC{}5}	&\kZ {108 (1)} &\cr
% \+ {\ZH{}3}---{\ZC{}3}---{\ZN{}4}---{\ZC{}41}	&\kZ {$-$95 (1)} &\cr
% \+ {\ZC{}2}---{\ZC{}3}---{\ZC{}31}---{\ZC{}32}	&\kZ {$-$72.1 (4)} &\cr
% \+ {\ZC{}2}---{\ZC{}3}---{\ZC{}31}---{\ZH{}31\ZA{}}	&\kZ {166 (1)} &\cr
% \+ {\ZC{}2}---{\ZC{}3}---{\ZC{}31}---{\ZH{}31\ZB{}}	&\kZ {48 (1)} &\cr
% \+ {\ZN{}4}---{\ZC{}3}---{\ZC{}31}---{\ZC{}32}	&\kZ {43.6 (4)} &\cr
% \+ {\ZN{}4}---{\ZC{}3}---{\ZC{}31}---{\ZH{}31\ZA{}}	&\kZ {$-$79 (1)} &\cr
% \+ {\ZN{}4}---{\ZC{}3}---{\ZC{}31}---{\ZH{}31\ZB{}}	&\kZ {164 (1)} &\cr
% \+ {\ZH{}3}---{\ZC{}3}---{\ZC{}31}---{\ZC{}32}	&\kZ {170 (1)} &\cr
% \+ {\ZH{}3}---{\ZC{}3}---{\ZC{}31}---{\ZH{}31\ZA{}}	&\kZ {48 (1)} &\cr
% \+ {\ZH{}3}---{\ZC{}3}---{\ZC{}31}---{\ZH{}31\ZB{}}	&\kZ {$-$70 (1)} &\cr
% \+ {\ZC{}3}---{\ZN{}4}---{\ZC{}5}---{\ZO{}1}	&\kZ {10.7 (3)} &\cr
% \+ {\ZC{}3}---{\ZN{}4}---{\ZC{}5}---{\ZC{}51}	&\kZ {$-$108.9 (2)} &\cr
% \+ {\ZC{}3}---{\ZN{}4}---{\ZC{}5}---{\ZH{}5}	&\kZ {126 (1)} &\cr
% \+ {\ZC{}41}---{\ZN{}4}---{\ZC{}5}---{\ZO{}1}	&\kZ {$-$148.8 (2)} &\cr
% \+ {\ZC{}41}---{\ZN{}4}---{\ZC{}5}---{\ZC{}51}	&\kZ {91.7 (3)} &\cr
% \+ {\ZC{}41}---{\ZN{}4}---{\ZC{}5}---{\ZH{}5}	&\kZ {$-$33 (1)} &\cr
% \+ {\ZC{}3}---{\ZN{}4}---{\ZC{}41}---{\ZO{}41}	&\kZ {$-$147.4 (2)} &\cr
% \+ {\ZC{}3}---{\ZN{}4}---{\ZC{}41}---{\ZC{}411}	&\kZ {38.4 (3)} &\cr
% \+ {\ZC{}5}---{\ZN{}4}---{\ZC{}41}---{\ZO{}41}	&\kZ {8.6 (3)} &\cr
% \+ {\ZC{}5}---{\ZN{}4}---{\ZC{}41}---{\ZC{}411}	&\kZ {$-$165.6 (2)} &\cr
% \+ {\ZO{}1}---{\ZC{}5}---{\ZC{}51}---{\ZC{}511}	&\kZ {$-$52.9 (3)} &\cr
% \+ {\ZO{}1}---{\ZC{}5}---{\ZC{}51}---{\ZC{}512}	&\kZ {67.1 (3)} &\cr
% \+ {\ZO{}1}---{\ZC{}5}---{\ZC{}51}---{\ZC{}513}	&\kZ {$-$173.2 (2)} &\cr
% \+ {\ZN{}4}---{\ZC{}5}---{\ZC{}51}---{\ZC{}511}	&\kZ {63.3 (3)} &\cr
% \+ {\ZN{}4}---{\ZC{}5}---{\ZC{}51}---{\ZC{}512}	&\kZ {$-$176.7 (3)} &\cr
% \+ {\ZN{}4}---{\ZC{}5}---{\ZC{}51}---{\ZC{}513}	&\kZ {$-$57.0 (3)} &\cr
% \+ {\ZH{}5}---{\ZC{}5}---{\ZC{}51}---{\ZC{}511}	&\kZ {$-$173 (1)} &\cr
% \+ {\ZH{}5}---{\ZC{}5}---{\ZC{}51}---{\ZC{}512}	&\kZ {$-$53 (1)} &\cr
% \+ {\ZH{}5}---{\ZC{}5}---{\ZC{}51}---{\ZC{}513}	&\kZ {67 (1)} &\cr
% \+ {\ZC{}3}---{\ZC{}31}---{\ZC{}32}---{\ZC{}321}	&\kZ {65.8 (4)} &\cr
% \+ {\ZC{}3}---{\ZC{}31}---{\ZC{}32}---{\ZC{}322}	&\kZ {$-$169.3 (4)} &\cr
% \+ {\ZC{}3}---{\ZC{}31}---{\ZC{}32}---{\ZH{}32}	&\kZ {$-$50 (1)} &\cr
% \+ {\ZH{}31\ZA{}}---{\ZC{}31}---{\ZC{}32}---{\ZC{}321}	&\kZ {$-$171 (1)} &\cr
% \+ {\ZH{}31\ZA{}}---{\ZC{}31}---{\ZC{}32}---{\ZC{}322}	&\kZ {$-$46 (1)} &\cr
% \+ {\ZH{}31\ZA{}}---{\ZC{}31}---{\ZC{}32}---{\ZH{}32}	&\kZ {73 (1)} &\cr
% \+ {\ZH{}31\ZB{}}---{\ZC{}31}---{\ZC{}32}---{\ZC{}321}	&\kZ {$-$56 (1)} &\cr
% \+ {\ZH{}31\ZB{}}---{\ZC{}31}---{\ZC{}32}---{\ZC{}322}	&\kZ {69 (1)} &\cr
% \+ {\ZH{}31\ZB{}}---{\ZC{}31}---{\ZC{}32}---{\ZH{}32}	&\kZ {$-$172 (1)} &\cr
% \+ {\ZC{}31}---{\ZC{}32}---{\ZC{}321}---{\ZH{}321\ZA{}}	&\kZ {63 (1)} &\cr
% \+ {\ZC{}31}---{\ZC{}32}---{\ZC{}321}---{\ZH{}321\ZB{}}	&\kZ {$-$57 (1)} &\cr
% \+ {\ZC{}31}---{\ZC{}32}---{\ZC{}321}---{\ZH{}321\ZC{}}	&\kZ {174 (1)} &\cr
% \+ {\ZC{}322}---{\ZC{}32}---{\ZC{}321}---{\ZH{}321\ZA{}}	&\kZ {$-$61 (1)} &\cr
% \+ {\ZC{}322}---{\ZC{}32}---{\ZC{}321}---{\ZH{}321\ZB{}}	&\kZ {179 (1)} &\cr
% \+ {\ZC{}322}---{\ZC{}32}---{\ZC{}321}---{\ZH{}321\ZC{}}	&\kZ {51 (1)} &\cr
% \+ {\ZH{}32}---{\ZC{}32}---{\ZC{}321}---{\ZH{}321\ZA{}}	&\kZ {$-$180 (1)} &\cr
% \+ {\ZH{}32}---{\ZC{}32}---{\ZC{}321}---{\ZH{}321\ZB{}}	&\kZ {60 (1)} &\cr
% \+ {\ZH{}32}---{\ZC{}32}---{\ZC{}321}---{\ZH{}321\ZC{}}	&\kZ {$-$68 (1)} &\cr
% \+ {\ZC{}31}---{\ZC{}32}---{\ZC{}322}---{\ZH{}322\ZA{}}	&\kZ {57 (1)} &\cr
% \+ {\ZC{}31}---{\ZC{}32}---{\ZC{}322}---{\ZH{}322\ZB{}}	&\kZ {$-$59.3} &\cr
% \+ {\ZC{}31}---{\ZC{}32}---{\ZC{}322}---{\ZH{}322\ZC{}}	&\kZ {$-$164 (1)} &\cr
% \+ {\ZC{}321}---{\ZC{}32}---{\ZC{}322}---{\ZH{}322\ZA{}}	&\kZ {$-$176 (1)} &\cr
% \+ {\ZC{}321}---{\ZC{}32}---{\ZC{}322}---{\ZH{}322\ZB{}}	&\kZ {67.6} &\cr
% \+ {\ZC{}321}---{\ZC{}32}---{\ZC{}322}---{\ZH{}322\ZC{}}	&\kZ {$-$38 (1)} &\cr
% \+ {\ZH{}32}---{\ZC{}32}---{\ZC{}322}---{\ZH{}322\ZA{}}	&\kZ {$-$61 (1)} &\cr
% \+ {\ZH{}32}---{\ZC{}32}---{\ZC{}322}---{\ZH{}322\ZB{}}	&\kZ {$-$176} &\cr
% \+ {\ZH{}32}---{\ZC{}32}---{\ZC{}322}---{\ZH{}322\ZC{}}	&\kZ {78 (1)} &\cr
% \+ {\ZN{}4}---{\ZC{}41}---{\ZC{}411}---{\ZC{}412}	&\kZ {$-$149.4 (3)} &\cr
% \+ {\ZN{}4}---{\ZC{}41}---{\ZC{}411}---{\ZC{}416}	&\kZ {37.8 (4)} &\cr
% \+ {\ZO{}41}---{\ZC{}41}---{\ZC{}411}---{\ZC{}412}	&\kZ {36.4 (4)} &\cr
% \+ {\ZO{}41}---{\ZC{}41}---{\ZC{}411}---{\ZC{}416}	&\kZ {$-$136.4 (3)} &\cr
% \+ {\ZC{}41}---{\ZC{}411}---{\ZC{}412}---{\ZC{}413}	&\kZ {$-$173.4 (3)} &\cr
% \+ {\ZC{}41}---{\ZC{}411}---{\ZC{}412}---{\ZH{}412}	&\kZ {10 (1)} &\cr
% \+ {\ZC{}416}---{\ZC{}411}---{\ZC{}412}---{\ZC{}413}	&\kZ {$-$0.4 (5)} &\cr
% \+ {\ZC{}416}---{\ZC{}411}---{\ZC{}412}---{\ZH{}412}	&\kZ {$-$177 (1)} &\cr
% \+ {\ZC{}41}---{\ZC{}411}---{\ZC{}416}---{\ZC{}415}	&\kZ {172.2 (3)} &\cr
% \+ {\ZC{}41}---{\ZC{}411}---{\ZC{}416}---{\ZH{}416}	&\kZ {$-$1 (1)} &\cr
% \+ {\ZC{}412}---{\ZC{}411}---{\ZC{}416}---{\ZC{}415}	&\kZ {$-$0.5 (4)} &\cr
% \+ {\ZC{}412}---{\ZC{}411}---{\ZC{}416}---{\ZH{}416}	&\kZ {$-$174 (1)} &\cr
% \+ {\ZC{}411}---{\ZC{}412}---{\ZC{}413}---{\ZC{}414}	&\kZ {1.0 (6)} &\cr
% \+ {\ZC{}411}---{\ZC{}412}---{\ZC{}413}---{\ZH{}413}	&\kZ {$-$171 (1)} &\cr
% \+ {\ZH{}412}---{\ZC{}412}---{\ZC{}413}---{\ZC{}414}	&\kZ {177 (1)} &\cr
% \+ {\ZH{}412}---{\ZC{}412}---{\ZC{}413}---{\ZH{}413}	&\kZ {5 (1)} &\cr
% \+ {\ZC{}412}---{\ZC{}413}---{\ZC{}414}---{\ZC{}415}	&\kZ {$-$0.8 (6)} &\cr
% \+ {\ZC{}412}---{\ZC{}413}---{\ZC{}414}---{\ZH{}414}	&\kZ {179 (1)} &\cr
% \+ {\ZH{}413}---{\ZC{}413}---{\ZC{}414}---{\ZC{}415}	&\kZ {171 (1)} &\cr
% \+ {\ZH{}413}---{\ZC{}413}---{\ZC{}414}---{\ZH{}414}	&\kZ {$-$9 (1)} &\cr
% \+ {\ZC{}413}---{\ZC{}414}---{\ZC{}415}---{\ZC{}416}	&\kZ {$-$0.1 (6)} &\cr
% \+ {\ZC{}413}---{\ZC{}414}---{\ZC{}415}---{\ZH{}415}	&\kZ {178 (1)} &\cr
% \+ {\ZH{}414}---{\ZC{}414}---{\ZC{}415}---{\ZC{}416}	&\kZ {$-$180 (1)} &\cr
% \+ {\ZH{}414}---{\ZC{}414}---{\ZC{}415}---{\ZH{}415}	&\kZ {$-$1 (1)} &\cr
% \+ {\ZC{}414}---{\ZC{}415}---{\ZC{}416}---{\ZC{}411}	&\kZ {0.8 (5)} &\cr
% \+ {\ZC{}414}---{\ZC{}415}---{\ZC{}416}---{\ZH{}416}	&\kZ {174 (1)} &\cr
% \+ {\ZH{}415}---{\ZC{}415}---{\ZC{}416}---{\ZC{}411}	&\kZ {$-$178 (1)} &\cr
% \+ {\ZH{}415}---{\ZC{}415}---{\ZC{}416}---{\ZH{}416}	&\kZ {$-$4 (1)} &\cr
% \+ {\ZC{}5}---{\ZC{}51}---{\ZC{}511}---{\ZH{}511\ZA{}}	&\kZ {63 (1)} &\cr
% \+ {\ZC{}5}---{\ZC{}51}---{\ZC{}511}---{\ZH{}511\ZB{}}	&\kZ {$-$59 (1)} &\cr
% \+ {\ZC{}5}---{\ZC{}51}---{\ZC{}511}---{\ZH{}511\ZC{}}	&\kZ {$-$178 (1)} &\cr
% \+ {\ZC{}512}---{\ZC{}51}---{\ZC{}511}---{\ZH{}511\ZA{}}	&\kZ {$-$55 (1)} &\cr
% \+ {\ZC{}512}---{\ZC{}51}---{\ZC{}511}---{\ZH{}511\ZB{}}	&\kZ {$-$177 (1)} &\cr
% \+ {\ZC{}512}---{\ZC{}51}---{\ZC{}511}---{\ZH{}511\ZC{}}	&\kZ {64 (1)} &\cr
% \+ {\ZC{}513}---{\ZC{}51}---{\ZC{}511}---{\ZH{}511\ZA{}}	&\kZ {$-$176 (1)} &\cr
% \+ {\ZC{}513}---{\ZC{}51}---{\ZC{}511}---{\ZH{}511\ZB{}}	&\kZ {62 (1)} &\cr
% \+ {\ZC{}513}---{\ZC{}51}---{\ZC{}511}---{\ZH{}511\ZC{}}	&\kZ {$-$57 (1)} &\cr
% \+ {\ZC{}5}---{\ZC{}51}---{\ZC{}512}---{\ZH{}512\ZA{}}	&\kZ {66 (1)} &\cr
% \+ {\ZC{}5}---{\ZC{}51}---{\ZC{}512}---{\ZH{}512\ZB{}}	&\kZ {$-$56 (1)} &\cr
% \+ {\ZC{}5}---{\ZC{}51}---{\ZC{}512}---{\ZH{}512\ZC{}}	&\kZ {$-$172 (1)} &\cr
% \+ {\ZC{}511}---{\ZC{}51}---{\ZC{}512}---{\ZH{}512\ZA{}}	&\kZ {$-$173 (1)} &\cr
% \+ {\ZC{}511}---{\ZC{}51}---{\ZC{}512}---{\ZH{}512\ZB{}}	&\kZ {65 (1)} &\cr
% \+ {\ZC{}511}---{\ZC{}51}---{\ZC{}512}---{\ZH{}512\ZC{}}	&\kZ {$-$51 (1)} &\cr
% \+ {\ZC{}513}---{\ZC{}51}---{\ZC{}512}---{\ZH{}512\ZA{}}	&\kZ {$-$53 (1)} &\cr
% \+ {\ZC{}513}---{\ZC{}51}---{\ZC{}512}---{\ZH{}512\ZB{}}	&\kZ {$-$175 (1)} &\cr
% \+ {\ZC{}513}---{\ZC{}51}---{\ZC{}512}---{\ZH{}512\ZC{}}	&\kZ {69 (1)} &\cr
% \+ {\ZC{}5}---{\ZC{}51}---{\ZC{}513}---{\ZH{}513\ZA{}}	&\kZ {61 (1)} &\cr
% \+ {\ZC{}5}---{\ZC{}51}---{\ZC{}513}---{\ZH{}513\ZB{}}	&\kZ {$-$65 (1)} &\cr
% \+ {\ZC{}5}---{\ZC{}51}---{\ZC{}513}---{\ZH{}513\ZC{}}	&\kZ {179 (1)} &\cr
% \+ {\ZC{}511}---{\ZC{}51}---{\ZC{}513}---{\ZH{}513\ZA{}}	&\kZ {$-$60 (1)} &\cr
% \+ {\ZC{}511}---{\ZC{}51}---{\ZC{}513}---{\ZH{}513\ZB{}}	&\kZ {173 (1)} &\cr
% \+ {\ZC{}511}---{\ZC{}51}---{\ZC{}513}---{\ZH{}513\ZC{}}	&\kZ {57 (1)} &\cr
% \+ {\ZC{}512}---{\ZC{}51}---{\ZC{}513}---{\ZH{}513\ZA{}}	&\kZ {179 (1)} &\cr
% \+ {\ZC{}512}---{\ZC{}51}---{\ZC{}513}---{\ZH{}513\ZB{}}	&\kZ {53 (1)} &\cr
% \+ {\ZC{}512}---{\ZC{}51}---{\ZC{}513}---{\ZH{}513\ZC{}}	&\kZ {$-$63 (1)} &\cr

\iftwocol\enddoublecolumns\twocolfalse\fi\filbreak

\iftwocol\enddoublecolumns\twocolfalse\fi\filbreak

% If only one symmetry code present change symcodesfn to symcodefn
% If grammar incorrect need to change relevant actacif file
{\symcodesfn  (i) $1/2-x,-y,1/2+z$;  (ii) $1/2+x,-1/2-y,-z$;  (iii) $1/2-x,-1-y,1/2+z$;  (iv) $-x,1/2+y,1/2-z$.\par}% \+ {?}$\cdots$	&\kX \I &\cr

\iftwocol\enddoublecolumns\twocolfalse\fi\filbreak

\defaultfont
\global\let\datablock=\structI \newdblock

\iftwocol\vfill\enddoublecolumns\twocolfalse\fi

\exptext{? 
} 
\iftwocol\vfill\enddoublecolumns\twocolfalse\fi
\PRINTPROGS

\acknowl{? 
} 
\ifacknow\else
\PRINTPROGS
\fi
%__________________________________________________________________________
\iftwocol\vfill\enddoublecolumns\twocolfalse\fi\bigskip\filbreak
%\ifproof\hrule height0.2pt width19pc\else\hrule height0.2pt width35pc\let\eightpoint=\ninepoint\fi  \vskip4pt
\ifproof\hrule height0.2pt width19pc\else\hrule height0.2pt width40pc\let\eightpoint=\ninepoint\fi  \vskip4pt
{\eightpoint{\ifproof\extraspaceeight\else\fi\noindent Supplementary
data for this paper are available from the IUCr electronic
archives (Reference: \supno). Services for accessing these data
are described at the back of the journal.}\par}
%{\eightpoint{\ifproof\extraspaceeight\else\fi\noindent Lists of
%atomic coordinates,  
%displacement parameters,
%structure factors 
%and complete geometry
%have been deposited with the IUCr (Reference: \supno).
%Copies may be obtained through The Managing Editor, International Union of 
%Crystallography, 5 Abbey Square, Chester CH1 2HU, England.}\par}
%\vskip4pt\ifproof\hrule height0.2pt width19pc\else\hrule height0.2pt width35pc\fi
\vskip4pt\ifproof\hrule height0.2pt width19pc\else\hrule height0.2pt width40pc\fi
%__________________________________________________________________________
% The following may be used to input a postscript figure. 
% The value of the vskip will need to be altered to get the
% figure in the right place and the whole block may need to
% be moved in order to achieve the desired effect
%\vskip20mm
%\input psfig
%\psfig{figure=/diamond/acta/cif/xxnnnn/fig1.ps}
%               Input the required file name here
%--------------------------------------------------------------------------
\coordfalse
\ifcoord\else\tablecount = 0\fi

\Refs\ref{Allen, \ZF{}. \ZH{}., Kennard, \ZO{}. and Taylor, \ZR{}. (1983) Accounts {\it Chem}. {\it Res}., 16, 
146--152. 
 
Beckwith, \ZA{}. \ZL{}. \ZJ{}., Chai, \ZC{}. \ZL{}. \ZL{}. \& Tozer, \ZM{}. \ZJ{}. (1991) manuscript 
in preparation. 
 
Hall, \ZS{}. \ZR{}. and Stewart, \ZJ{}. \ZM{}. (1990) Editors. {\it Xtal}3.0 Reference Manual. University 
 of Western Australia and University of Maryland. 
 
Karady, \ZS{}., Amato, \ZJ{}. \ZS{}. \& Weinstock, \ZL{}. \ZM{}. (1984). {\it Tetrahedron} {\it Lett}.,25, 
4337--4340. 
 
McLaughlin, \ZG{}. \ZM{}. (1983). {\it PWREDU}. Program \Zfor{} data reduction \Zfor{} Philips 
PW1100/20 \Zdiffractometer{}. Australian National University., Canberra. 
 
Seebach, \ZD{}., Boes,\ZM{}., Naef, \ZW{}. \ZB{}. \& Schweizer, \ZW{}. \ZB{}. (1983). \ZJ{} {\it Am}. {\it Chem}. {\it Soc}., 
105,5390--5398. 
 
Sheldrick, \ZG{}. \ZM{}. (1976). {\it SHELX}76. Program \Zfor{} crystal structure 
determination. University. of Cambridge, England. 
 
Sheldrick, \ZG{}. \ZM{}. (1985). {\it SHELXS}86. Program \Zfor{} the solution of crystal 
structures. University. of Gottingen, Federal Republic of Germany. 
 
Weber, \ZT{}., Aeschimann, \ZR{}., Maetzke, \ZT{}. \& Seebach, \ZD{}. (1986) {\it Helv}. {\it Chim}. {\it Acta}, 
69,1365--1377. 
} 
%
% CHESTER: FOR ELLIPSOID PLOTS PLEASE REQUEST PROBABILITY LEVEL IF MISSING
% FROM FIGURE CAPTION. Paste in the following at the end of the Fig. caption:
%
% \problevel{?} 

\figcaption{View of \ZC{}$_{18}$\ZH{}$_{25}$\ZO{}$_{3}$\ZN{} showing the labelling of the non--\ZH{} atoms. Thermal 
ellipsoids are shown at 50\% probability levels;  \ZH{} atoms are drawn as 
small circles of arbitrary radius. 
} 
\global\let\datablock=\structII \newdblock

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

\iftwocol\vfill\enddoublecolumns\fi
\ifcoordprinted\vskip3pt\ifproof\hrule height0.2pt width19pc\else\hrule height0.2pt width35pc\fi\vskip4pt\ifproof\hrule height1.2pt width19pc\else\hrule height1.2pt width 35pc\fi\else\ifcoord\else\hrule height0.2pt width35pc\fi\fi

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\end
