% actacif.tex -- macros for formatting CIF-generated TeX files
%______________________________________________________________________________
%
% Load general IUCr macros - these may eventually form part of a "format"
%______________________________________________________________________________

\input /usr/local/lib/cif/iucmac.tex

%______________________________________________________________________________
%
% Some general definitions
%______________________________________________________________________________
\def\undertext#1{$\underline{\hbox{\bf#1}}$}
\def\bsc#1{\tenbf\uppercase{#1}}

%%%% Macro to compare text strings
\newif\ifstringsequal
\long\def\strcmp#1#2{\def\stringone{#1}\def\stringtwo{#2}%
\ifx\stringone\stringtwo\stringsequaltrue\else\stringsequalfalse\fi}

%%%% CIF datanames with no corresponding TeX mapping are mapped to "\dummy"
\def\dummy{}

%%%% This is to make data block names go away in the dictionary style
\def\DATA#1{}

%%%% The standard default font is set here
\let\defaultfont=\tenpoint

%%%% Set paragraphs as normal (last line begins flush left, not justified)
\def\normalpars{\parfillskip 0pt plus 1 fil\leftskip=0pt\rightskip=0pt}

%%%% Define counter for tables and initialize value to zero
\newcount\tablecount
  \tablecount = 0
  \def\tableno{\global\advance\tablecount by1 \the\tablecount}

%%%% Macros for extra inter-word space - use with care within `groups' to
%%%%  avoid `global' changes

\def\extraspaceten{\spaceskip=3.5pt plus1.75pt minus1.05pt}  %% for tenpoint

\def\extraspacenine{\spaceskip=3.15pt plus1.6pt minus0.95pt}  %% for ninepoint

\def\extraspaceeight{\spaceskip=2.8pt plus1.45pt minus0.85pt}  %% for eightpoint

%%%%%%%%%%%% Temp. macro for 'old proofs'
\def\simon{\parskip=0pt\pretolerance=1000\tooNARROWtrue}


%%%% The phantom minus sign used to align coordinates in the relevant table
\def\V{$\phantom{-}$}

%%%% The phantom digit used to align coordinates in the relevant table
\def\I{$\phantom{0}$}

%%%% Various if defintions

\newif\iftooNARROW \tooNARROWfalse
\newif\ifwider \widerfalse
\newif\ifacknow \acknowfalse
\newif\ifDENSMISS \DENSMISSfalse
\newif\ifNOTDENSMEAS \NOTDENSMEASfalse
\newif\ifFLACK \FLACKfalse
\newif\ifCHEMTEXT \CHEMTEXTfalse
\newif\ifemailadd \emailaddfalse
\global\newif\ifprintnote \printnotefalse
\global\gdef\extra{\iftooNARROW \kern0pt \else \kern-1mm \fi}

%% Conditional for journal category _publ_requested_category has
%% precidence over _journal_paper_category
\newif\ifPAPCAT \PAPCATfalse

%%%% If definitions arising from 1997 NfA

\newif\ifDIFFDEVICE \DIFFDEVICEtrue
\newif\ifREFNO \REFNOtrue
\newif\ifREFEXP \REFEXPtrue
\newif\ifRFAC \RFACtrue
\newif\ifWRFAC \WRFACfalse
\newif\ifSFAC \SFACfalse
\newif\ifSHIFT \SHIFTtrue
\newif\ifWDET \WDETfalse
\newif\ifADET \ADETfalse
\newif\ifADETREF \ADETREFfalse
\newif\ifNOSTAND \NOSTANDfalse

%%%% Absorption correction details / references
\newif\ifABTYPEA \ABTYPEAfalse
\newif\ifABTYPEB \ABTYPEBfalse
\newif\ifABTYPEC \ABTYPECfalse

%%%% If required for powder papers
\newif\ifMTHETA \MTHETAfalse     %%%% Measured diffraction limit?

%%%% Various kerns (chosen empirically) to space table columns
\def\kA{\kern9pt\extra}\def\kB{\kern-1pt\extra}\def\kC{\kern-10pt\extra}
  \def\kD{\kern-3pt\extra}\def\kE{\kern4pt\extra}\def\kF{\kern11pt}
  \def\kG{\kern11pt}\def\kH{\kern18pt}\def\kI{\kern25pt}
  \def\kJ{\kern11pt}\def\kK{\kern-1pt}\def\kL{\kern-10pt}
  \def\kM{\kern-3pt}\def\kN{\kern4pt}\def\kO{\kern11pt}
  \def\kP{\kern11pt}\def\kQ{\kern18pt}\def\kR{\kern25pt}
\def\kX{\kern22pt}\def\kY{\kern22pt}\def\kZ{\kern22pt}
\def\ks{\kern-30pt}\def\ksz{\kern-27pt}\def\ksu{\kern-25pt}
%%%% Kerns for hydrogen bond tables
\def\kha{\kern30pt}\def\khb{\kern22pt}
\def\khc{\kern15pt}\def\khd{\kern15pt}

%%%% Table footnote positioning and size
\def\tablefnold{\vskip8pt\normalpars\eightpoint\parindent=8pt}
\def\tablefn{\vskip8pt\normalpars\eightpoint\parindent=0pt\noindent}
\long\def\footnote#1{\long\def\foot{\moveright 0pt \vbox{\hrule width 64pt} \normalpars\eightpoint\extraspaceeight\parindent=0pt\noindent #1\par\defaultfont}}

%%%% General footnote with horizontal rule
\long\def\generalfnold#1{\moveright 82pt \vbox{\hrule width 64pt} \normalpars\eightpoint\extraspaceeight\parindent=8pt #1\par\defaultfont} 
\long\def\generalfn#1{\moveright 0pt \vbox{\hrule width 64pt} \normalpars\eightpoint\extraspaceeight\parindent=0pt\noindent #1\par\defaultfont} 

%%%% General footnote without horizontal rule - shouldn't be needed anymore
\long\def\generalfna#1{\normalpars\eightpoint\extraspaceeight\parindent=8pt #1\par\defaultfont}

%%%% Table headnote positioning and size
\long\def\tableheadnote#1{\filbreak\normalpars{\eightpoint\ifproof\extraspaceeight\else\fi\parindent=1em{\begingroup\vskip6pt\par\noindent#1\par
  \vskip4pt\endgroup}}}

%%%% Positioning of the symmetry codes footnote (020494)
\def\symcodeskip{\vskip 5pt}
\def\symcodesfnold{\filbreak\eightpoint \parindent=0pt \leftskip=0pt plus1fil
\rightskip=0pt plus-1fil \parfillskip=0pt plus2fil \vskip2pt {Symmetry codes: }}
\def\symcodefnold{\eightpoint \parindent=0pt \leftskip=0pt plus1fil
\rightskip=0pt plus-1fil \parfillskip=0pt plus2fil \vskip2pt {Symmetry code: }}

\def\symcodesfn{\filbreak\vskip2pt\normalpars\eightpoint\noindent {Symmetry codes: }}
\def\symcodefn{\vskip2pt\normalpars\eightpoint\noindent {Symmetry code: }}

%%%% Some initializations to get values for catchline and running heads
\def\COEDNO{}\def\TENO{}\def\REQCAT{}
  \def\PUBREFVOL{{\bf00}}\def\PUBREFPGF{000}\def\PUBREFPGL{000}
\def\AUTHORHEAD#1{\vskip 10pt\hbox{\tenpoint\extraspaceten #1}\par}
\def\CHEMFORM#1{\vskip 10pt\hbox{\tenpoint\extraspaceten #1}\par}
\def\EMAIL{}

%%%% Logical flag to check whether cell dimensions present
\newif\ifcelldimension\celldimensiontrue
%%%% Logical flag to check diffrn_standards_interval
\newif\iftime\timetrue
%%%% Logical flag to disable Tmin/Tmax if absorption correction none
\newif\ifNOCORRECTION\NOCORRECTIONfalse
%%%% Logical flag to disable refine_ls_extinction_coefficient if method = none
\newif\ifNOEXTINCTION\NOEXTINCTIONfalse

%%%% Logical flag to detect SHELXL refinement
\newif\ifSHELX

%%%% Logical flag to detect use of wRall/Sall rather than wRobs/Sobs for
%%%% SHELX Fsqd refinements.
\newif\ifACTAnew\ACTAnewfalse

%%%% Logical flag to detect F-squared refinement
\newif\ifFsqd

%%%% Logical flag to handle radiation types
\newif\ifcellradgiven

%%%% Logical flag to ensure only one formula is printed
\newif\ifformprnt
\def\newdblock{\global\def\sgsetno{1}\formprnttrue\Fsqdfalse\cellradgivenfalse}

%%%% Logical flag to determine whether printed acceptance date is from
%%%% _journal_date_accepted or _journal_date_from_coeditor
\newif\ifaccdate\accdatefalse

%%%% Logical flags to control word replacement in specific data fields
\newif\ifATSS\ATSSfalse			% _atom_site_scat_source
   \newif\ifCAPS\CAPSfalse		% any field with initial caps
   \newif\ifDIMD\DIMDfalse		% _diffrn_measurement_device
   \newif\ifDIMM\DIMMfalse		% _diffrn_measurement_method
   \newif\ifDIRT\DIRTfalse		% _diffrn_radiation_type
   \newif\ifEACT\EACTfalse		% _exptl_absorpt_correction_type
   \newif\ifMATH\MATHfalse		% any field with math symbols
   \newif\ifREFS\REFSfalse              % _publ_section_references 
   \newif\ifRLMT\RLMTfalse		% _refine_ls_matrix_type
   \newif\ifRLWS\RLWSfalse		% _refine_ls_weighting_scheme
   \newif\ifREOC\REOCfalse		% _reflns_observed_criterion
   \newif\ifSYCS\SYCSfalse		% _symmetry_cell_setting
   

% Index list definitions   5/2/99 remove nobreak from just before tenpoint
\long\def\sublist#1{\begingroup\ninepoint\par\parindent=0em\hangindent=18pt\hsize228pt\raggedright #1\par\endgroup}
\long\def\subsublist#1{\begingroup\ninepoint\par\parindent=9pt\hangindent=18pt\hsize228pt\raggedright #1\par\endgroup}

\long\def\inorglist#1{\begingroup\ninepoint\par\parindent=0em\hangindent=9pt\hsize144pt\raggedright #1\par\endgroup}

\long\def\orglist#1{\begingroup\ninepoint\par\parindent=0em\hangindent=9pt\hsize144pt\raggedright #1\par\endgroup}

%______________________________________________________________________________
%
% Macros replacing data names (in CIF Dictionary order)
%______________________________________________________________________________

                                %%%% _atom_site_aniso_label
                                %%%% _atom_site_aniso_type_symbol
                                %%%% _atom_site_aniso_U_11
                                %%%% _atom_site_aniso_U_12
                                %%%% _atom_site_aniso_U_13
                                %%%% _atom_site_aniso_U_22
                                %%%% _atom_site_aniso_U_23
                                %%%% _atom_site_aniso_U_33
                                %%%% _atom_site_attached_hydrogens
                                %%%% _atom_site_calc_attached_atom
                                %%%% _atom_site_calc_flag
                                %%%% _atom_site_Cartn_x
                                %%%% _atom_site_Cartn_y
                                %%%% _atom_site_Cartn_z
                                %%%% _atom_site_chemical_conn_number
                                %%%% _atom_site_constraints
                                %%%% _atom_site_description
                                %%%% _atom_site_disorder_group
                                %%%% _atom_site_fract_x
                                %%%% _atom_site_fract_y
                                %%%% _atom_site_fract_z
                                %%%% _atom_site_label
                                %%%% _atom_site_label_component_0
                                %%%% _atom_site_label_component_1
                                %%%% _atom_site_label_component_2
                                %%%% _atom_site_label_component_3
                                %%%% _atom_site_label_component_4
                                %%%% _atom_site_label_component_5
                                %%%% _atom_site_label_component_6
                                %%%% _atom_site_occupancy
                                %%%% _atom_site_refinement_flags
                                %%%% _atom_site_restraints
                                %%%% _atom_site_symmetry_multiplicity
                                %%%% _atom_site_thermal_displace_type
                                %%%% _atom_site_type_symbol
                                %%%% _atom_site_B_iso_or_equiv (local)
                                %%%% _atom_site_U_iso_or_equiv
                                %%%% _atom_site_Wyckoff_symbol
                                
                                %%%% _atom_sites_Cartn_tran_matrix_11
                                %%%% _atom_sites_Cartn_tran_matrix_12
                                %%%% _atom_sites_Cartn_tran_matrix_13
                                %%%% _atom_sites_Cartn_tran_matrix_21
                                %%%% _atom_sites_Cartn_tran_matrix_22
                                %%%% _atom_sites_Cartn_tran_matrix_23
                                %%%% _atom_sites_Cartn_tran_matrix_31
                                %%%% _atom_sites_Cartn_tran_matrix_32
                                %%%% _atom_sites_Cartn_tran_matrix_33
                                %%%% _atom_sites_Cartn_transform_axes
                                %%%% _atom_sites_solution_primary
                                %%%% _atom_sites_solution_secondary
                                %%%% _atom_sites_solution_hydrogens
                                
                                %%%% _atom_type_analytical_mass_%
                                %%%% _atom_type_description
                                %%%% _atom_type_number_in_cell
                                %%%% _atom_type_oxidation_number
                                %%%% _atom_type_radius_bond
                                %%%% _atom_type_radius_contact
                                %%%% _atom_type_scat_Cromer_Mann_a1
                                %%%% _atom_type_scat_Cromer_Mann_a2
                                %%%% _atom_type_scat_Cromer_Mann_a3
                                %%%% _atom_type_scat_Cromer_Mann_a4
                                %%%% _atom_type_scat_Cromer_Mann_b1
                                %%%% _atom_type_scat_Cromer_Mann_b2
                                %%%% _atom_type_scat_Cromer_Mann_b3
                                %%%% _atom_type_scat_Cromer_Mann_b4
                                %%%% _atom_type_scat_Cromer_Mann_c
                                %%%% _atom_type_scat_dispersion_imag 
\def\sfimag#1{$f\,^{\prime\prime}$ = #1, }
                                %%%% _atom_type_scat_dispersion_real
\def\sfreal#1{$f\,^\prime$ = #1, }
                                %%%% _atom_type_scat_source
\def\sfsource#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{Scattering factors} \undertext{from ?}\par
\else{\ATSStrue\MATHtrue Scattering factors from #1\par\ATSSfalse\MATHfalse}%
\fi
\stringsequalfalse}
\def\sfsourcea#1{\ATSStrue\MATHtrue Scattering factors  #1\ATSSfalse\MATHfalse}
    \def\ZInternational{\ifATSS {\it International}\else International\fi}
    \def\ZTables{\ifATSS {\it Tables}\ATSSfalse \else Tables\fi}
    \def\Zfor{\ifATSS {\it for} \else for\fi}
    \def\Zray{\ifATSS {\it ray} \else ray\fi}
    \def\ZCrystallography{\ifATSS {\it Crystallography} \else Crystallography\fi}
                                %%%% _atom_type_scat_versus_stol_list
                                %%%% _atom_type_symbol
\def\atsymb#1{#1 }

                                %%%% _audit_creation_date
                                %%%% _audit_creation_method
\def\auditcreat#1{
  \strcmp{#1}{SHELX}\ifstringsequal\SHELXtrue\fi
  \strcmp{#1}{SHELXL}\ifstringsequal\SHELXtrue\fi
  \strcmp{#1}{SHELXL-92}\ifstringsequal\SHELXtrue\fi
  \strcmp{#1}{SHELXL-93}\ifstringsequal\SHELXtrue\fi
  \strcmp{#1}{SHELXL92}\ifstringsequal\SHELXtrue\fi
  \strcmp{#1}{SHELXL93}\ifstringsequal\SHELXtrue\fi
}
                                %%%% _audit_update_record

                                %%%% _cell_angle_alpha
\def\cellalpha#1{\gdef\alphavalue{#1}
\ifcase\sgsetno
  $\alpha$ = #1$^\circ$\par				% triclinic
  \or                          				% monoclinic
  \or                         				% orthorhombic
  \or                          				% tetragonal
  \or $\alpha$ = #1$^\circ$\par				% rhombohedral
  \or $\alpha$ = #1$^\circ$\par				% trigonal
  \or                          				% hexagonal
  \or  							% cubic
  \else $\alpha$ = #1$^\circ$\par \fi}
                                %%%% _cell_angle_beta
\def\cellbeta#1{\gdef\betavalue{#1}
\ifcase\sgsetno
  $\beta$ = #1$^\circ$\par				% triclinic
  \or $\beta$ = #1$^\circ$\par				% monoclinic
  \or                         				% orthorhombic
  \or                          				% tetragonal
  \or                          				% rhombohedral
  \or                         				% trigonal
  \or                         				% hexagonal
  \or  							% cubic
  \else $\beta$ = #1$^\circ$\par \fi}
                                %%%% _cell_angle_gamma
\def\cellgamma#1{\gdef\gammavalue{#1}
\ifcase\sgsetno
  $\gamma$ = #1$^\circ$\par				% triclinic
  \or %$\gamma$ = #1$^\circ$\par			% monoclinic
  \or                          				% orthorhombic
  \or                          				% tetragonal
  \or \ifx\alphavalue\gammavalue
      \else{{\bf $\bfgamma$ = #1$^\circ$}\par\fi}	% rhombohedral
  \or                          				% trigonal
  \or                          				% hexagonal
  \or  							% cubic
  \else $\gamma$ = #1$^\circ$\par \fi}
                                %%%% _cell_formula_units_Z
\def\cellz#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{Z = ?}\par
\else{{\it Z} = #1\par}%
\fi
\stringsequalfalse}
                                %%%% _cell_length_a
\def\cella#1{\gdef\avalue{#1}
\ifcase\sgsetno {\it a\/} = #1~\AA\par	                % triclinic
  \or {\it a\/} = #1~\AA\par				% monoclinic
  \or {\it a\/} = #1~\AA\par				% orthorhombic
  \or {\it a\/} = #1~\AA\par				% tetragonal
  \or {\it a\/} = #1~\AA\par				% rhombohedral
  \or {\it a\/} = #1~\AA\par				% trigonal
  \or {\it a\/} = #1~\AA\par				% hexagonal
  \or {\it a\/} = #1~\AA\par				% cubic
  \else {\it a\/} = #1~\AA\par \fi}
                                %%%% _cell_length_b
\def\cellb#1{\gdef\bvalue{#1}
\ifcase\sgsetno {\it b\/} = #1~\AA\par	                % triclinic
  \or {\it b\/} = #1~\AA\par				% monoclinic
  \or {\it b\/} = #1~\AA\par				% orthorhombic
  \or                       				% tetragonal
  \or                       				% rhombohedral
  \or {\it b\/} = #1~\AA\par				% trigonal
  \or                       				% hexagonal
  \or  							% cubic
  \else {\it b\/} = #1~\AA\par \fi}
                                %%%% _cell_length_c
\def\cellc#1{\gdef\cvalue{#1}
\ifcase\sgsetno {\it c\/} = #1~\AA\par	                % triclinic
  \or {\it c\/} = #1~\AA\par				% monoclinic
  \or {\it c\/} = #1~\AA\par				% orthorhombic
  \or {\it c\/} = #1~\AA\par				% tetragonal
  \or \ifx\avalue\cvalue
      \else{\bf{\it c\/} = #1~\AA\par\fi}                  % rhombohedral
  \or {\it c\/} = #1~\AA\par				% trigonal
  \or {\it c\/} = #1~\AA\par				% hexagonal
  \or  							% cubic
  \else {\it c\/} = #1~\AA\par \fi}
                                %%%% _cell_measurement_pressure
\def\cellpress{}
                                %%%% _cell_measurement_radiation
\def\cellrad#1{\MATHtrue\DIRTtrue Cell parameters determined with #1 radiation
    \MATHfalse\DIRTfalse\par\cellradgiventrue}
\def\cellrada#1{\MATHtrue\DIRTtrue #1\MATHfalse\DIRTfalse\par}
    \def\Zmolybdenum{\ifDIRT Mo\else molybdenum\fi}
    \def\ZMolybdenum{\ifDIRT Mo\else Molybdenum\fi}
    \def\ZCopper{\ifDIRT Cu\else Copper\fi}
    \def\Zcopper{\ifDIRT Cu\else copper\fi}
    \def\Zsilver{\ifDIRT Ag\else silver\fi}
    \def\ZSilver{\ifDIRT Ag\else Silver\fi}
    \def\Zelectron{\ifDIRT Electron\else electron\fi}
    \def\Zneutron{\ifDIRT Neutron\else neutron\fi \cellradgiventrue}
                                %%%% _cell_measurement_refln_index_h
                                %%%% _cell_measurement_refln_index_k
                                %%%% _cell_measurement_refln_index_l
                                %%%% _cell_measurement_refln_index_theta
                                %%%% _cell_measurement_reflns_used
\def\cellrefl#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{Cell parameters from ?} \undertext{reflections}\par
\else{Cell parameters from  #1 reflections\par}%
\fi
\stringsequalfalse}
                                %%%% _cell_measurement_temperature
\def\celltemp#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{T\/ = ?~K}\par
\else{{\it T\/} = #1~K\par}%
\fi
\stringsequalfalse}
\def\celltempa#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{T\/ = ?~K}\par
\else{#1\par}%
\fi
\stringsequalfalse}
                                %%%% _cell_measurement_theta_max
\def\cellthetamax#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{\kern-2pt?$^\circ$}\par%
\else\kern-2pt#1$^\circ$\par%
\fi%
\stringsequalfalse}%
                                %%%% _cell_measurement_theta_min
\def\cellthetamin#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{$\theta$ = ? --}%
\else{$\theta$ = #1--}%
\fi%
\stringsequalfalse}%
                                %%%% _cell_measurement_wavelength
\def\cellwave#1{$\lambda$ = #1~\AA\par}
                                %%%% _cell_special_details
                                %%%% _cell_volume
\def\cellvol#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{V\/ = ?}\par
\else{{\it V\/} = #1~\AA$^3$\par}%
\fi
\stringsequalfalse}
                                %%%% _chemical_compound_source
\def\origin#1{\strcmp{#1}{missing}%
\ifstringsequal%
  \ifCHEMTEXT%
  \else%
     \undertext{Crystal source: ?}\par%
  \fi%
\else{Crystal source: #1\par}%
\fi
\stringsequalfalse}
                                %%%% _chemical_conn_atom_charge
                                %%%% _chemical_conn_atom_display_x
                                %%%% _chemical_conn_atom_display_y
                                %%%% _chemical_conn_atom_NCA
                                %%%% _chemical_conn_atom_NH
                                %%%% _chemical_conn_atom_number
                                %%%% _chemical_conn_atom_type_symbol
                                %%%% _chemical_conn_bond_atom_1
                                %%%% _chemical_conn_bond_atom_2
                                %%%% _chemical_conn_bond_type
                                %%%% _chemical_formula_analytical
\def\chemformanalyt#1{\strcmp{#1}{missing}%
\ifstringsequal
\else\ifformprnt #1\formprntfalse\fi\fi\par}
                                %%%% _chemical_formula_iupac (local)
\def\chemformiupac#1{\strcmp{#1}{missing}%
\ifstringsequal
\else\ifformprnt #1\formprntfalse\fi\fi\par}
                                %%%% _chemical_formula_iucr (local)
\def\chemformiucr#1{\strcmp{#1}{missing}%
\ifstringsequal
\else\ifformprnt #1\formprntfalse\fi\fi\par}
                                %%%% _chemical_formula_moiety
\def\chemform#1{\strcmp{#1}{missing}%
\ifstringsequal
\else\ifformprnt #1\formprntfalse\fi\fi\par}
                                %%%% _chemical_formula_structural
\def\chemformstruct#1{\strcmp{#1}{missing}%
\ifstringsequal
\else\ifformprnt #1\formprntfalse\fi\fi\par}
                                %%%% _chemical_formula_sum
\def\chemformsum#1{\strcmp{#1}{missing}%
\ifstringsequal
\else\ifformprnt #1\formprntfalse\fi\fi\par}
                                %%%% _chemical_formula_weight
\def\molwt#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{$M_r$ = ?}\par
\else{$M_r$ = #1\par}%
\fi
\stringsequalfalse}
                                %%%% _chemical_formula_weight_meas
                                %%%% _chemical_melting_point
\def\melt#1{M.p. = #1~K\par}
                                %%%% _chemical_melting_point_C
\def\meltc#1{m.p. #1~{$^\circ$C}{}\par}
                                %%%% _chemical_name_common
\def\chemcom#1{#1\par}
                                %%%% _chemical_name_mineral
\def\chemmin#1{#1\par}
                                %%%% _chemical_name_structure_type
\def\structuretypename#1{Structure type: #1\par}
                                %%%% _chemical_name_systematic
\def\chemsys#1{#1\par}

                                %%%% _computing_cell_refinement
\def\computcellref#1{\noindent\frenchspacing Cell refinement: #1\kern0pt.}
                                %%%% _computing_data_collection
\def\computdatacollect#1{\vglue4pt\noindent\frenchspacing Data collection:  #1.}
                                %%%% _computing_data_reduction
\def\computdatred#1{\noindent\frenchspacing Data reduction:  #1\kern0pt.}
                                %%%% _computing_molecular_geometry
                                %%%% (non-standard: 1997-09-26 BM for Pani)
\def\computmolgeom#1{\noindent\frenchspacing Molecular geometry:  #1\kern0pt.}
                                %%%% _computing_molecular_graphics
\def\computmolgraph#1{\noindent\frenchspacing Molecular graphics:  #1\kern0pt.}
                                %%%% _computing_publication_material
\def\computpub#1{\noindent\frenchspacing Software used to prepare material for publication:  #1\kern0pt. }
                                %%%% _computing_structure_refinement
\def\computref#1{\noindent\frenchspacing Program(s) used to refine structure:  #1\kern0pt.}
                                %%%% _computing_structure_solution
\def\computsol#1{\noindent\frenchspacing Program(s) used to solve structure:  #1\kern0pt.}

                                %%%% _database_code_CAS
                                %%%% _database_code_CSD
                                %%%% _database_code_ICSD
                                %%%% _database_code_MDF
                                %%%% _database_code_NBS
                                %%%% _database_code_PDF
                                %%%% _database_journal_ASTM
                                %%%% _database_journal_CSD

                                %%%% _diffrn_ambient_pressure
\def\diffpress#1{pressure: #1~kPa\par}
                                %%%% _diffrn_ambient_pressure_Gpa
\def\diffpressGPa#1{pressure: #1~GPa\par}
                                %%%% _diffrn_ambient_temperature
\def\difftemp#1{{\it T\/} = #1~K\par}
                                %%%% _diffrn_attenuator_code
                                %%%% _diffrn_attenuator_scale
                                %%%% _diffrn_measurement_device
\def\diffrdevice#1{\strcmp{#1}{Missing}%
\ifstringsequal\ifDIFFDEVICE\else\undertext{? diffractometer}\par\fi
\else{\CAPStrue\DIMDtrue#1 diffrac\-tom\-eter\CAPSfalse\DIMDfalse\par}%
\fi
\stringsequalfalse}
    \def\Zdiffractometer{\ifDIMD\hskip-3pt\else diffractometer\fi}
\def\diffrdevicea#1{\CAPStrue#1 \CAPSfalse\par}
                                %%%% _diffrn_measurement_device_type
\def\diffrdevicetype#1{\strcmp{#1}{Missing}%
\ifstringsequal\DIFFDEVICEfalse%
\else{\CAPStrue\DIMDtrue#1 diffrac\-tom\-eter\CAPSfalse\DIMDfalse\par}%
\fi
\stringsequalfalse}
                                %%%% _diffrn_measurement_method
\def\diffrmethod#1{\strcmp{#1}{Missing}%
\ifstringsequal\undertext{? scans}\par
\else{\DIMMfalse#1 \ifDIMM\else{scans}\fi\DIMMfalse\par}%
\fi
\stringsequalfalse}
    \def\Zscans{\DIMMtrue scans}
    \def\Zscan{\DIMMtrue scan}
\def\diffrmethoda#1{#1 \par}
                                %%%% _diffrn_orient_matrix_type
                                %%%% _diffrn_orient_matrix_UB_11
                                %%%% _diffrn_orient_matrix_UB_12
                                %%%% _diffrn_orient_matrix_UB_13
                                %%%% _diffrn_orient_matrix_UB_21
                                %%%% _diffrn_orient_matrix_UB_22
                                %%%% _diffrn_orient_matrix_UB_23
                                %%%% _diffrn_orient_matrix_UB_31
                                %%%% _diffrn_orient_matrix_UB_32
                                %%%% _diffrn_orient_matrix_UB_33
                                %%%% _diffrn_orient_refln_angle_chi
\def\orientchi#1{#1, }
                                %%%% _diffrn_orient_refln_angle_kappa
\def\orientkappa#1{#1, }
                                %%%% _diffrn_orient_refln_angle_phi
\def\orientphi#1{#1, }
                                %%%% _diffrn_orient_refln_angle_psi
\def\orientpsi#1{#1, }
                                %%%% _diffrn_orient_refln_index_h
\def\orienth#1{#1, }
                                %%%% _diffrn_orient_refln_index_k
\def\orientk#1{#1, }
                                %%%% _diffrn_orient_refln_index_l
\def\orientl#1{#1, }
                                %%%% _diffrn_radiation_detector
\def\detector#1{Radiation detector: #1\par}
                                %%%% _diffrn_radiation_detector_dtime
                                %%%% _diffrn_radiation_filter_edge
                                %%%% _diffrn_radiation_inhomogeneity
                                %%%% _diffrn_radiation_monochromator
\def\monochrom#1{Monochromator: #1\par}
                                %%%% _diffrn_radiation_polarisn_norm
                                %%%% _diffrn_radiation_polarisn_ratio
                                %%%% _diffrn_radiation_source
\def\radiationsource#1{Radiation source: #1\par}
                                %%%% _diffrn_radiation_type
\def\radiationtype#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{? radiation}\par
\else{\MATHtrue\DIRTtrue
    \ifcellradgiven #1 radiation used for data collection
    \else #1 radiation\fi
    \MATHfalse\DIRTfalse\par}%
\fi
\stringsequalfalse}
\def\radiationtypea#1{\MATHtrue\DIRTtrue
    \ifcellradgiven #1 used for data collection\else #1\fi
    \MATHfalse\DIRTfalse\par}
    \def\Zmolybdenum{\ifDIRT Mo\else molybdenum\fi}
    \def\ZMolybdenum{\ifDIRT Mo\else Molybdenum\fi}
    \def\ZCopper{\ifDIRT Cu\else Copper\fi}
    \def\Zcopper{\ifDIRT Cu\else copper\fi}
    \def\Zsilver{\ifDIRT Ag\else silver\fi}
    \def\ZSilver{\ifDIRT Ag\else Silver\fi}
    \def\Zelectron{\ifDIRT Electron\else electron\fi}
    \def\Zneutron{\ifDIRT Neutron\else neutron\fi}
                                %%%% _diffrn_radiation_wavelength
\def\wavelength#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{{$\lambda$ = ?~\AA}}\par
\else{$\lambda$ = #1~\AA\par}%
\fi
\stringsequalfalse}
                                %%%% _diffrn_radiation_wavelength_id
                                %%%% _diffrn_radiation_wavelength_wt
                                %%%% _diffrn_refln_angle_chi
                                %%%% _diffrn_refln_angle_kappa
                                %%%% _diffrn_refln_angle_omega
                                %%%% _diffrn_refln_angle_phi
                                %%%% _diffrn_refln_angle_psi
                                %%%% _diffrn_refln_angle_theta
                                %%%% _diffrn_refln_attenuator_code
                                %%%% _diffrn_refln_counts_bg_1
                                %%%% _diffrn_refln_counts_bg_2
                                %%%% _diffrn_refln_counts_net
                                %%%% _diffrn_refln_counts_peak
                                %%%% _diffrn_refln_counts_total
                                %%%% _diffrn_refln_crystal_id
                                %%%% _diffrn_refln_detect_slit_horiz
                                %%%% _diffrn_refln_detect_slit_vert
                                %%%% _diffrn_refln_elapsed_time
                                %%%% _diffrn_refln_index_h
                                %%%% _diffrn_refln_index_k
                                %%%% _diffrn_refln_index_l
                                %%%% _diffrn_refln_intensity_net
                                %%%% _diffrn_refln_intensity_sigma
                                %%%% _diffrn_refln_scale_group_code
                                %%%% _diffrn_refln_scan_mode
                                %%%% _diffrn_refln_scan_mode_backgd
                                %%%% _diffrn_refln_scan_width
                                %%%% _diffrn_refln_sint/lambda
                                %%%% _diffrn_refln_standard_code
                                %%%% _diffrn_refln_wavelength
                                %%%% _diffrn_refln_wavelength_id
                                %%%% _diffrn_reflns_av_R_equivalents
\def\Rmerge#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{$\bf R_{\rm\bf{int}} = $ ?}\par
\else
\strcmp{#1}{unnecessary}%
\ifstringsequal\else
{$R_{\rm{int}} = $ #1\par}%
\fi
\fi
\stringsequalfalse}
\def\Rmergea#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{$\bf R_{\rm{int}} = $ ?}\par
\else{#1\par}%
\fi
\stringsequalfalse}
                                %%%% _diffrn_reflns_av_sigmaI/netI
                                %%%% _diffrn_reflns_limit_h_max
\def\hmax#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{{?}}\par%
\else{#1\par}%
\fi%
\stringsequalfalse}%
                                %%%% _diffrn_reflns_limit_h_min
\def\hmin#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{{\it h}~=~?~$\bf \rightarrow$}%
\else{{\it h}~=~#1~$\rightarrow$}%
\fi%
\stringsequalfalse}%
                                %%%% _diffrn_reflns_limit_k_max
\def\kmax#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{{?}}\par%
\else{#1\par}%
\fi%
\stringsequalfalse}%
                                %%%% _diffrn_reflns_limit_k_min
\def\kmin#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{{\it k}~=~?~$\bf \rightarrow$}%
\else{{\it k}~=~#1~$\rightarrow$}%
\fi%
\stringsequalfalse}%
                                %%%% _diffrn_reflns_limit_l_max
\def\lmax#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{{?}}\par%
\else{#1\par}%
\fi%
\stringsequalfalse}%
                                %%%% _diffrn_reflns_limit_l_min
\def\lmin#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{{\it l}~=~?~$\bf \rightarrow$}%
\else{{\it l}~=~#1~$\rightarrow$}%
\fi%
\stringsequalfalse}%
                                %%%% _diffrn_reflns_number
\def\reflmeas#1{\strcmp{#1}{missing}%
\ifstringsequal\leavevmode\undertext{? measured reflections}\par
\else{\leavevmode #1 measured reflections \par}%
\fi
\stringsequalfalse}
                                %%%% _diffrn_reflns_reduction_process
                                %%%% _diffrn_reflns_theta_max
\def\reflthetamax#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{$\theta_{\rm\bf max}$ = ?$^\circ$}\par
\else{$\theta_{\rm max}$ = #1$^\circ$\par}%
\fi
\stringsequalfalse}
                                %%%% _diffrn_reflns_theta_min
\def\reflthetamin#1{$\theta_{\rm min}$ = #1, }
                                %%%% _diffrn_reflns_transf_matrix_11
                                %%%% _diffrn_reflns_transf_matrix_12
                                %%%% _diffrn_reflns_transf_matrix_13
                                %%%% _diffrn_reflns_transf_matrix_21
                                %%%% _diffrn_reflns_transf_matrix_22
                                %%%% _diffrn_reflns_transf_matrix_23
                                %%%% _diffrn_reflns_transf_matrix_31
                                %%%% _diffrn_reflns_transf_matrix_32
                                %%%% _diffrn_reflns_transf_matrix_33
                                %%%% _diffrn_scale_group_code
                                %%%% _diffrn_scale_group_I_net
                                %%%% _diffrn_special_details
\def\diffspec#1{#1}
                                %%%% _diffrn_standard_refln_code
                                %%%% _diffrn_standard_refln_index_h
                                %%%% _diffrn_standard_refln_index_k
                                %%%% _diffrn_standard_refln_index_l
                                %%%% _diffrn_standards_decay_%
\def\standdecay#1{\strcmp{#1}{missing}%
\ifstringsequal\ifNOSTAND\else\undertext{\quad intensity decay:\hangindent=2em{} ?\%}\par\fi
\else{\quad intensity decay:\hangindent=2em{} #1\% \par }%
\fi
\stringsequalfalse}
\def\standdecaya#1{\quad intensity decay:\hangindent=2em{} #1 \par }
\def\standdecayb#1{\quad intensity decay:\hangindent=2em{} #1\% \par }
\def\standdecayc#1{\quad intensity decay:\hangindent=2em{} #1 \par }
\def\standdecayv#1{\quad intensity variation:\hangindent=2em{} #1\% \par }
\def\standdecayva#1{\quad intensity variation:\hangindent=2em{} #1 \par }
                                %%%% _diffrn_standards_interval_count
\def\standfreqc#1{\strcmp{#1}{missing}%
\ifstringsequal\timefalse
\else{\quad every #1 reflections\par }%
%\else{\quad every #1 \par\qquad reflections\par }%
\fi
\stringsequalfalse}
\def\standfreqca#1{\quad every #1 \par}
                                %%%% _diffrn_standards_interval_time
\def\standfreqt#1{\strcmp{#1}{missing}%
\ifstringsequal%
\iftime%
\else%
 \ifNOSTAND\else\undertext{every ? reflections}\fi%
\fi%
\timetrue
\par
\else{\quad frequency: #1 min\par}%
\fi
\stringsequalfalse}
\def\standfreqta#1{\quad frequency: #1 s\par}
\def\standfreqtb#1{\quad frequency: #1 \par}
                                    %%%% _diffrn_standards_number
\def\standno#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{? standard reflections}\par
\else{#1 standard reflections \par }%
\fi
\stringsequalfalse}
\def\standnoa#1{#1 standard reflection \par }
\def\standnob#1{#1 \par }
\def\standnoc#1{\NOSTANDtrue}
                                %%%% _diffrn_standards_scale_sigma
                                
                                %%%% _exptl_absorpt_coefficient_mu
\def\absorpmu#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{$\mu$ = ?~mm$\bf ^{-1}$}\par
\else{$\mu$ = #1~mm$^{-1}$\par}%
\fi
\stringsequalfalse}
                                %%%% _exptl_absorpt_coefficient_mu_cm
\def\absorpmucm#1{$\mu$ = #1~cm$^{-1}$\par}
                                %%%% _exptl_absorpt_correction_T_max
\def\absorpTmax#1{\strcmp{#1}{missing}%
\ifstringsequal%
\ifNOCORRECTION%
\NOCORRECTIONfalse%
\else%
\undertext{T$_{\bf max}$ = ?}\par
\fi%
\else%
\ifNOCORRECTION%
\undertext{T$_{\bf max}$ = #1}\par
\else%
{$T_{\rm max}$ = \hangindent=1em{}#1\par}
\fi%
\fi%
\stringsequalfalse}
                                %%%% _exptl_absorpt_correction_T_min
\def\absorpTmin#1{\strcmp{#1}{missing}%
\ifstringsequal%
\ifNOCORRECTION%
\else%
\undertext{T$_{\bf min}$ = ?, }%
\fi%
\else%
\ifNOCORRECTION%
\undertext{T$_{\bf min}$ = #1}\par
\else%
{\quad$T_{\rm min}$ = #1,\kern0pt}%
\fi%
\fi%
\stringsequalfalse}
                                %%%% _exptl_absorpt_process_details
\def\absorpdet#1{\def\ABSORPDET{#1}\ADETtrue}
                                %%%% _exptl_absorpt_correction_type
\def\absorptype#1{\strcmp{#1}{none}%
\ifstringsequal\NOCORRECTIONtrue\fi\stringsequalfalse%
\strcmp{#1}{missing}%
\ifstringsequal\undertext{Absorption correction: ?}\par
\else%
  \ifNOCORRECTION{Absorption correction: #1\par}%
  \else{Absorption correction:\break\EACTtrue #1 %
    \ifADETREF\ABSORPDET%
    \else%
      \ifADET\ABSORPDET\fi%
      \ifABTYPEA{\undertext{empirical? -- refined from} \undertext{$\Delta${\bi F} or $\psi$ scan? Please} \undertext{also give reference}\par}\ABTYPEAfalse\fi%
      \ifABTYPEB{\undertext{semi-empirical? -- please} \undertext{clarify
(refined from $\Delta${\bi F},} \undertext{$\psi$ scan, or ? Please } \undertext{also give reference}\par}\ABTYPEBfalse\fi%
      \ifABTYPEC{\break\undertext{Please give reference}}\ABTYPECfalse\fi%
    \fi
    \EACTfalse\par}%
  \fi
\fi
\stringsequalfalse\strcmp{#1}{none}\ifstringsequal\NOCORRECTIONtrue\fi}
    \def\Zintegration{\ifEACT by integration\else integration\fi}
    \def\Zrefdelf{\ifEACT refined from $\Delta F$\else refdelf\fi}
    \def\Zsphere{\ifEACT spherical\else sphere\fi}
                                %%%% _exptl_absorpt_process_details
                                %%%% _exptl_crystal_colour
\def\colour#1{\strcmp{#1}{Missing}%
\ifstringsequal\undertext{Crystal colour ?}\par
\else{\CAPStrue #1\CAPSfalse\par}%
\fi
\stringsequalfalse}
                                %%%% _exptl_crystal_density_diffrn
\def\dx#1{\strcmp{#1}{missing}%
\ifstringsequal\ifproof\else\undertext{$\bf D_{x}$ = ?~Mg~m$\bf ^{-3}$}\par\fi
\else{$D_{x}$ = #1~Mg~m$^{-3}$\par}%
\fi
\stringsequalfalse}
                                %%%% _exptl_crystal_density_meas
\def\dm#1{\strcmp{#1}{missing}%
\ifstringsequal\ifproof{$D_{m}$ not measured\global\NOTDENSMEAStrue\filbreak\par}\else\global\DENSMISStrue\par\fi
\else{$D_{m}$ = #1~Mg~m$^{-3}$\par}%
\fi
\stringsequalfalse}
\def\dma#1{$D_{m}$ #1\global\NOTDENSMEAStrue\par}
%\def\dm#1{\strcmp{#1}{missing}%
%\ifstringsequal\ifproof\filbreak\else\undertext{$\bf D_{m}$ = ?~Mg~m$\bf ^{-3}$}\par\fi
%\else{$D_{m}$ = #1~Mg~m$^{-3}$\par}%
%\fi
%\stringsequalfalse}
%\def\dma#1{$D_{m}$ #1\par}
                                %%%% _exptl_crystal_density_meas_temp
                                %%%% _exptl_crystal_density_method
\def\densmeth#1{\strcmp{#1}{missing}%
\ifstringsequal%
\ifproof%
\else%
\ifDENSMISS%
\undertext{$\bf D_{m}$ ? measured by ?}\par%
\global\DENSMISSfalse%
\else%
\ifNOTDENSMEAS\global\NOTDENSMEASfalse\else\undertext{Density measured by ?}\par\fi%
\fi%
\fi%
\else%
\ifDENSMISS\undertext{$\bf D_{m}$ ?}\par\global\ifDENSMISSfalse\fi%
{$D_m$ measured by #1\par}%
\fi%
\stringsequalfalse}
\def\densmetha#1{\ifNOTDENSMEAS\global\NOTDENSMEASfalse\else{$D_{m}$ #1\par}\fi}
                                %%%% _exptl_crystal_description
\def\shape#1{\strcmp{#1}{Missing}%
\ifstringsequal\undertext{Crystal shape ?}\par
\else{\CAPStrue #1\CAPSfalse\par}%
\fi
\stringsequalfalse}
                                %%%% _exptl_crystal_F_000
\def\fooo#1{{\it F\/}(000) = #1\par}
                                %%%% _exptl_crystal_face_diffr_chi
\def\crystfacechi#1{#1, }
                                %%%% _exptl_crystal_face_diffr_kappa
\def\crystfacekappa#1{#1, }
                                %%%% _exptl_crystal_face_diffr_phi
\def\crystfacephi#1{#1, }
                                %%%% _exptl_crystal_face_diffr_psi
\def\crystfacepsi#1{#1, }
                                %%%% _exptl_crystal_face_index_h
\def\crystfaceh#1{#1, }
                                %%%% _exptl_crystal_face_index_k
\def\crystfacek#1{#1, }
                                %%%% _exptl_crystal_face_index_l
\def\crystfacel#1{#1, }
                                %%%% _exptl_crystal_face_perp_dist
\def\crystfacedist#1{#1, }
                                %%%% _exptl_crystal_id
                                %%%% _exptl_crystal_preparation
                                %%%% _exptl_crystal_size_max
\def\sizemax#1{\strcmp{#1}{missing}%
\ifstringsequal\celldimensionfalse%
\else{#1 $\times$}%
\fi%
\stringsequalfalse}
                                %%%% _exptl_crystal_size_mid
\def\sizemid#1{\strcmp{#1}{missing}%
\ifstringsequal\celldimensionfalse%
\else{#1 $\times$}%
\fi%
\stringsequalfalse}
                                %%%% _exptl_crystal_size_min
\def\sizemin#1{\strcmp{#1}{missing}%
\ifstringsequal\celldimensionfalse%
\else{#1~mm\par}%
\fi%
\stringsequalfalse}
                                %%%% _exptl_crystal_size_rad
\def\sizerad#1{\strcmp{#1}{missing}%
\ifstringsequal\ifcelldimension\else%
\undertext{? $\times$ ? $\times$ ?~mm}\par\fi\celldimensiontrue%
\else{#1~mm (radius)\par}%
\fi
\stringsequalfalse}
                                %%%% _exptl_crystals_number
                                %%%% _exptl_special_details

                                %%%% _geom_angle
                                %%%% _geom_angle_atom_site_label_1
                                %%%% _geom_angle_atom_site_label_2
                                %%%% _geom_angle_atom_site_label_3
                                %%%% _geom_angle_publ_flag
                                %%%% _geom_angle_site_symmetry_1
                                %%%% _geom_angle_site_symmetry_2
                                %%%% _geom_angle_site_symmetry_3
                                %%%% _geom_bond_atom_site_label_1
                                %%%% _geom_bond_atom_site_label_2
                                %%%% _geom_bond_distance
                                %%%% _geom_bond_publ_flag
                                %%%% _geom_bond_site_symmetry_1
                                %%%% _geom_bond_site_symmetry_2
                                %%%% _geom_contact_atom_site_label_1
                                %%%% _geom_contact_atom_site_label_2
                                %%%% _geom_contact_distance
                                %%%% _geom_contact_publ_flag
                                %%%% _geom_contact_site_symmetry_1
                                %%%% _geom_contact_site_symmetry_2
                                %%%% _geom_special_details
                                %%%% _geom_extra_table_head_A
                                %%%% _geom_extra_table_head_B
\def\tablehead#1{
\medskip\noindent\hangindent=0pt \parindent=0pt \leftskip=0pt plus1fil
\rightskip=0pt plus-1fil \parfillskip=0pt plus2fil \baselineskip=12pt
{\tenrm Table \tableno. }{\tenpoint\tenit #1}\par\normalpars}

\def\extratablehead#1{
\medskip\noindent\hangindent=0pt \parindent=0pt \leftskip=0pt plus1fil
\rightskip=0pt plus-1fil \parfillskip=0pt plus2fil \baselineskip=12pt
{\tenrm Table \tableno. }{\tenpoint\tenit #1}\par\normalpars}

\def\tableheadwide#1{
\medskip\noindent\hangindent=0pt \parindent=0pt \leftskip=0pt plus1fil
\rightskip=0pt plus-1fil \parfillskip=0pt plus2fil \baselineskip=12pt
\hsize=39pc {\tenrm Table \tableno. }{\tenpoint\tenit #1}\par\normalpars\hsize=19pc}

\def\extratableheadwide#1{
\medskip\noindent\hangindent=0pt \parindent=0pt \leftskip=0pt plus1fil
\rightskip=0pt plus-1fil \parfillskip=0pt plus2fil \baselineskip=12pt
\hsize=39pc {\tenrm Table \tableno. }{\tenpoint\tenit #1}\par\normalpars\hsize=19pc}

                                %%%% _geom_torsion
                                %%%% _geom_torsion_atom_site_label_1
                                %%%% _geom_torsion_atom_site_label_2
                                %%%% _geom_torsion_atom_site_label_3
                                %%%% _geom_torsion_atom_site_label_4
                                %%%% _geom_torsion_publ_flag
                                %%%% _geom_torsion_site_symmetry_1
                                %%%% _geom_torsion_site_symmetry_2
                                %%%% _geom_torsion_site_symmetry_3
                                %%%% _geom_torsion_site_symmetry_4
        
                                %%%% _iucr_compatibility_tag
\def\iucrtag#1{\strcmp{#1}{ACTA95}\ifstringsequal\ACTAnewtrue\fi}

                                %%%% _journal_coden_ASTM
\def\astm#1{}
                                %%%% _journal_coden_Cambridge
                                %%%% _journal_coeditor_address
                                %%%% _journal_coeditor_code
%\def\coedno#1{{\vskip-50pt\twelvebf\noindent #1\hfill \vskip 38pt 
%  \par}\def\COEDNO{#1}}
\def\coedno#1{\def\COEDNO{#1}}
                                %%%% _journal_coeditor_email
                                %%%% _journal_coeditor_fax
                                %%%% _journal_coeditor_name
                                %%%% _journal_coeditor_notes
                                %%%% _journal_coeditor_phone
                                %%%% _journal_data_validation_number
\def\dvn#1{\relax}
                                %%%% _journal_date_accepted
\def\accept#1{{\eightit accepted \eightit #1\kern.5pt\eightrm)}\accdatetrue}
                                %%%% _journal_date_from_coeditor
\def\recdcoed#1{\ifaccdate\else{\eightit accepted \eightit #1\eightrm)}\fi}
                                %%%% _journal_date_to_coeditor
                                %%%% _journal_date_printers_final
                                %%%% _journal_date_printers_first
                                %%%% _journal_date_proofs_in
                                %%%% _journal_date_proofs_out
                                %%%% _journal_date_recd_copyright
                                %%%% _journal_date_recd_electronic
\def\receipt#1{\par\noindent{\eightrm(\eightit Received \eightit #1;}}
                                %%%% _journal_date_recd_hard_copy
                                %%%% _journal_issue
\def\pubrefiss#1{}
                                %%%% _journal_name_full
                                %%%% _journal_page_first
\def\pubrefpgf#1{\def\PUBREFPGF{#1}}
                                %%%% _journal_page_last
\def\pubrefpgl#1{\def\PUBREFPGL{#1}}
                                %%%% _journal_paper_category
\def\jourcat#1{\ifPAPCAT\else\def\REQCAT{ (#1)}\PAPCATtrue\fi}
				%%%% _journal_suppl_publ_number
%\def\supno#1{\vglue14pt SUP number: #1. }
\def\supno{\COEDNO}
				%%%% _journal_suppl_publ_pages
\def\suppages#1{ pp. = #1. }
                                %%%% _journal_techeditor_address
                                %%%% _journal_techeditor_code
\def\teno#1{\def\TENO{#1-}}
\def\iuchead{{\noindent\twelvebf\TENO\COEDNO\REQCAT}}
                                %%%% _journal_techeditor_email
                                %%%% _journal_techeditor_fax
                                %%%% _journal_techeditor_name
                                %%%% _journal_techeditor_notes
                                %%%% _journal_techeditor_phone
                                %%%% _journal_volume
\def\pubrefvol#1{\def\PUBREFVOL{\bf{\pubrefvol #1}\tenrm}}
                                %%%% _journal_year
\def\pubrefyear#1{}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\input /usr/local/lib/cif/pdcif95.tex
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\def\period{.}
\def\disstop{\discretionary{\char '056}{}{\char '056}}  %% discretionary break
                                                        %% at `.' without hyphen

\catcode`.=13 \let.=\period            %% activate `.' and define it as `.'

\gdef\specialperiod{\let.=\disstop}    %% changes definition of `.'
\gdef\nospecialperiod{\let.=\period}   %% changes definition of `.'

                                %%%% _publ_author_address
\long\def\address#1{\ifnewaddress\else\begingroup\tenpoint\noindent\raggedright{\it#1}\vskip8pt\endgroup\fi}
\long\def\aff#1{\begingroup\ifnewaddress\ninepoint\noindent\raggedright{\it#1\ifemailadd. \fi}\fi\ifemailadd\global\specialperiod\EMAIL\global\nospecialperiod\else\vskip8pt\fi\endgroup}
%\long\def\aff#1{\begingroup\ifnewaddress\ninepoint\noindent\raggedright{\it#1}\EMAIL\fi\vskip0pt\endgroup}


				%%%% _publ_author_name
%\def\author#1{\ifnewaddress\else\begingroup\def\i{i}\tenpoint\noindent\raggedright{\bgroup\chardef\l="AA\chardef\L="8A\sc#1\egroup}\par\vskip8pt\endgroup\fi}
%\def\au#1{\ifnewaddress\begingroup\def\i{i}\tenpoint\noindent\raggedright{\bgroup\chardef\l="AA\chardef\L="8A\sc#1\egroup}\par\ifcoverpage\ifproof\vbox{\hrule width 19pc}\else\vbox{\hrule width 35pc}\fi\fi\vskip8pt\endgroup\fi\coverpagefalse}
\def\author#1{\ifnewaddress\else\begingroup\def\i{i}\tenpoint\noindent\raggedright{\bgroup\sc#1\egroup}\par\vskip8pt\endgroup\fi}
\def\au#1{\ifnewaddress\begingroup\def\i{i}\tenpoint\noindent\raggedright{\bgroup\sc#1\egroup}\par\ifcoverpage\ifproof\vbox{\hrule width 19pc}\else\vbox{\hrule width 35pc}\fi\fi\vskip8pt\endgroup\fi\coverpagefalse}


				%%%% _publ_contact_author
				%%%% _publ_contact_author_email
%\def\email#1{\ifnewaddress\begingroup\ninepoint\noindent\raggedright{E-mail: \lowercase{\it#1}}\vskip8pt\endgroup\fi}
\long\def\email#1{\emailaddtrue\def\EMAIL{\begingroup\ifnewaddress\ninepoint\raggedright{\it $E\hbox{-}mail$: {}\lowercase{\it#1}}\vskip8pt\fi\endgroup}}
%\long\def\email#1{\emailaddtrue\def\EMAIL{\begingroup\ifnewaddress\ninepoint\raggedright{\it E-mail: \lowercase{\it#1}}\vskip8pt\fi\endgroup}}


				%%%% _publ_contact_author_fax
				%%%% _publ_contact_author_phone
				%%%% _publ_contact_letter
				%%%% _publ_manuscript_creation
				%%%% _publ_manuscript_incl_extra_item
				%%%% _publ_manuscript_incl_extra_info
				%%%% _publ_manuscript_incl_extra_defn
				%%%% _publ_manuscript_processed
				%%%% _publ_manuscript_text
                                %%%% _publ_requested_category
\def\reqcat#1{\ifPAPCAT\else\def\REQCAT{ (#1)}\PAPCATtrue\fi}
				%%%% _publ_requested_coeditor_name
				%%%% _publ_requested_journal
				%%%% _publ_section_title  (always preceded by
				%%%% \begingroup\raggedright\baselineskip=14pt)
%\def\title#1{{\let\it=\twelvebi\twelvebf\noindent{#1\par}}\vskip14pt\endgroup}
\long\def\title#1{\ifcoverpage%
{\twelvepoint\ifproof\vbox{\hrule width 19pc}\else\vbox{\hrule width 35pc}\fi\par\let\it=\twelvebi\noindent\raggedright{\bf #1\par}}%
\else%
{\twelvepoint\let\it=\twelvebi\noindent\raggedright{\bf #1\par}}%
\fi\vskip14pt\endgroup}

				%%%% _publ_section_abstract
\long\def\abstract#1{\vskip20pt\normalpars{\tenpoint\extraspaceten\parindent=1em{\begingroup\par\vbox{\noindent{\bf Abstract}\vskip2pt}\nobreak\noindent#1\par
  \endgroup}}}



\long\def\abstracte#1{\vskip20pt\normalpars{\tenpoint\extraspaceten\parindent=1em{\begingroup\par\nobreak\noindent#1\par
  \endgroup}}}
                                %%%% _publ_section_synopsis
%\long\def\synopsis#1{\synoptrue\def\SYNOP{\ninepoint #1}\ifcoversyn\ifsynopreq\synopsisout\fi\coversynfalse\fi}
\long\def\synopsis#1{\synoptrue\def\SYNOP{\ninepoint #1}\ifsynopreq\synopsisout\coversynfalse\synopreqfalse\fi}
\long\def\synopsisout{\vskip20pt\normalpars{\tenpoint\extraspaceten
\parindent=1em{\begingroup\par\vbox{\noindent{\bf Synopsis }\vskip2pt}\nobreak\noindent
\SYNOP\par
\endgroup}}}
				%%%% _publ_section_comment
\long\def\comment#1{\ifprintnote\foot\fi\vskip20pt\normalpars{\tenpoint\extraspaceten\parindent=1em{\begingroup\par\vbox{\noindent{\bf Comment}\vskip2pt}\nobreak\noindent#1\par
  \endgroup}}}
				%%%% _publ_section_introduction
\def\introduction{\vskip20pt\noindent {\bf Introduction}\vskip2pt\noindent}
				%%%% _publ_section_experimental
\long\def\exptext#1{\filbreak\normalpars{\ninepoint\ifproof\extraspacenine\else\fi\parindent=1em{\begingroup\vskip4pt\par\noindent#1\par
  \endgroup}}}
				%%%% _publ_section_exptl_prep
\long\def\chemtext#1{\strcmp{#1}{missing}
\ifstringsequal
\else
\normalpars\baselineskip=10pt{\ninepoint\ifproof\extraspacenine\else\fi\parindent=
  1em{\begingroup\vskip6pt\par\noindent #1\par\vskip4pt
          \endgroup}}\CHEMTEXTtrue\filbreak\fi}
\long\def\chemtexta#1{\normalpars\baselineskip=10pt{\ninepoint\ifproof\extraspacenine\else\fi\parindent=
  1em{\begingroup\vskip6pt\par\noindent #1\par\vskip4pt
          \endgroup}}}
				%%%% _publ_section_exptl_refinement
                        %%%% mapped to exptext as _publ_section_experimental
				%%%% _publ_section_exptl_solution
\long\def\exptexta#1{\filbreak\normalpars{\ninepoint\ifproof\extraspacenine\else\fi\parindent=1em{\begingroup\vskip4pt\par\noindent#1\par
  \endgroup}}}
				%%%% _publ_section_discussion
\def\discussion{\vskip20pt\noindent {\bf Discussion}\vskip2pt\noindent}
				%%%% _publ_section_acknowledgements
\long\def\acknowl#1{\strcmp{#1}{?
}%
\ifstringsequal
\else
\ifproof\filbreak\else\fi\normalpars\tenpoint{\extraspaceten{\vskip11pt\parindent=1em #1}}\par%
\fi
\acknowtrue
\stringsequalfalse}
                                %%%% _publ_section_texincif_%T
				%%%% _publ_section_references (appears as
				%%%% \Refs\ref
\def\Refs{\normalpars\tenpoint
\vskip20pt\ifproof\filbreak\else\fi\noindent {\bf References\par }\vskip2pt
  \eightpoint\noindent}
%%% This first definition replaced by the second after empirical tests with
%%% long standard reference list
%%%\long\def\ref#1{\everypar={\noindent\hangindent=1em\hangafter=1}{\par\REFStrue#1\REFSfalse\par}
%%%  \vskip20pt}
\long\def\ref#1{\everypar{\extraspaceeight\noindent\global\hangindent=1em\hangafter=1}{\parindent=0pt\par\REFStrue\extraspaceeight#1\REFSfalse\par} \vskip20pt}
    \def\ZBonding{\ifREFS {\it Bonding}\else Bonding\fi}
    \def\ZDrugs{\ifREFS {\it Drugs}\else Drugs\fi}
    \def\ZHeterocycles{\ifREFS {\it Heterocycles}\else Heterocycles\fi}
    \def\ZIonics{\ifREFS {\it Ionics}\else Ionics\fi}
    \def\ZMineral{\ifREFS {\it Mineral}\else Mineral\fi}
    \def\ZNature{\ifREFS {\it Nature}\else Nature\fi}
    \def\ZPsychopharmacology{\ifREFS {\it Psychopharmacology}\else Psychopharmacology\fi}
    \def\ZPure{\ifREFS {\it Pure}\else Pure\fi}
    \def\ZSolid{\ifREFS {\it Solid}\else Solid\fi}
    \def\ZState{\ifREFS {\it State}\else State\fi}
    \def\ZThesis{\ifREFS thesis\else Thesis\fi}
    \def\ZTop{\ifREFS {\it Top}\else Top\fi}
    \def\ZUniversity{\ifREFS University\else University\fi}
    \def\ZUniversities{\ifREFS Universities\else Universities\fi}
%NOT_USED: \def\endRefs{\vglue12pt\tenrm\baselineskip=11pt}

%%%%% coed No. for acta papers:

\def\cnor#1{\def\CNOR{(CIF reference: #1)}}
				%%%% _publ_section_figure_captions
\long\def\figcaption#1{\ifproof\filbreak\else\fi\normalpars\eightpoint\extraspaceeight\noindent\hangindent=1em\hangafter=1\parskip=2pt #1}

\long\def\figcaptiona#1{\ifproof\filbreak\else\fi\normalpars\eightpoint\extraspaceeight\noindent\hangindent=1em\hangafter=1\parskip=2pt #1}


%\long\def\figcaptiona#1{\everypar{\eightpoint\extraspaceeight\noindent\global\h%angindent=0pt}{\parindent=0pt\par\extraspaceeight\leftskip=0pt plus1fil
%\rightskip=0pt plus-1fil \parfillskip=0pt plus2fil#1\par}}

%\long\def\figcaptiona#1{\defaultfont\ifproof\filbreak\else\fi\eightpoint\extras%paceeight\parindent=0pt\hangindent=0pt\hangafter=2 \leftskip=0pt plus1fil
%\rightskip=0pt plus-1fil \parfillskip=0pt plus2fil #1}


\def\problevel#1{Displacement ellipsoids are plotted at the #1\% probability level.}
				%%%% _publ_section_table_legends
\long\def\tabcaption#1{\bigskip\ifproof\filbreak\else\fi\normalpars\ninepoint\noindent\parskip=2pt{\par#1\par}}

				%%%% _refine_diff_density_max
\def\diffdensmax#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{$\Delta\rho_{\rm\bf{max}}$  = ?~e~\smash{\AA$\bf ^{-3}$}}\par
\else{$\Delta\rho_{\rm{max}}$  = #1~e~\smash{\AA$^{-3}$}\par}%
\fi
\stringsequalfalse}
\def\diffdensmaxa#1{$\Delta\rho_{\rm{max}}$  = #1\par}
\def\diffdensmaxb#1{$\Delta\rho_{\rm{max}}$  #1~e~\smash{\AA$^{-3}$}\par}
				%%%% _refine_diff_density_min
\def\diffdensmin#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{$\Delta\rho_{\rm\bf{min}}$  = ?~e~\smash{\AA$\bf ^{-3}$}}\par
\else{$\Delta\rho_{\rm{min}}$  = #1~e~\smash{\AA$^{-3}$}\par}%
\fi
\stringsequalfalse}
\def\diffdensmina#1{$\Delta\rho_{\rm{min}}$  = #1\par}
\def\diffdensminb#1{$\Delta\rho_{\rm{min}}$  #1~e~\smash{\AA$^{-3}$}\par}
				%%%% _refine_ls_abs_structure_details
\def\absconfig#1{\strcmp{#1}{missing}%
\ifstringsequal\global\FLACKtrue%
\else{\par Absolute structure: #1 \par}\global\FLACKfalse%
\fi}
				%%%% _refine_ls_abs_structure_Flack
\def\Flack#1{\ifFLACK%
{Flack parameter for absolute structure determination = #1\par}%
\else{Flack parameter = #1 \par}%
\fi}
				%%%% _refine_ls_abs_structure_Rogers
\def\Rogers#1{\ifFLACK%
{Rogers parameter for absolute structure determination = #1\par}%
\else{Rogers parameter = #1 \par}%
\fi}
				%%%% _refine_ls_extinction_coef
\def\extcoeffLarson#1{\strcmp{#1}{missing}%
\ifstringsequal
\ifNOEXTINCTION
\NOEXTINCTIONfalse
\else
\undertext{Extinction coefficient: ?}\par
\fi
\else{Extinction coefficient: \MATHtrue #1\MATHfalse\par}%
\fi
\stringsequalfalse}
				%%%% _refine_ls_extinction_expression
\def\extinctexp#1{\noindent #1\par}
				%%%% _refine_ls_extinction_method
\def\extinction#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{Extinction correction:} \undertext{method ? reference ?}\par
\else{Extinction correction: \MATHtrue #1\MATHfalse\par}%
\fi
\stringsequalfalse\strcmp{#1}{none}\ifstringsequal\NOEXTINCTIONtrue\fi}
				%%%% _refine_ls_goodness_of_fit_all
\def\Sall#1{
\ifSHELX%
  \ifACTAnew%
  \ifSFAC\else%
    {{\it S\/} = #1\par}%
  \fi%
  \fi%
\fi}
				%%%% _refine_ls_goodness_of_fit_obs
\def\Sobs#1{%
\ifACTAnew%
    \ifSHELX%
       \ifSFAC\else\ifFsqd\else{\it S\/} = #1\par\fi\fi% Added 6-11-97 see cf1192
    \else%
        \strcmp{#1}{missing}%
        \ifstringsequal\ifSFAC\else\undertext{S\/ = ?}\par\fi%
        \else{{\it S\/} = #1\par}%
        \fi%
        \stringsequalfalse%
    \fi%
\else%
    \strcmp{#1}{missing}%
    \ifstringsequal\ifSFAC\else\undertext{S\/ = ?}\par\fi%
    \else{{\it S\/} = #1\par}%
    \fi%
\fi}%
				%%%% _refine_ls_goodness_of_fit_ref
\def\Sref#1{%
\ifACTAnew%
    \ifSHELX%
        \strcmp{#1}{missing}%
        \ifstringsequal\SFACfalse%
        \else{{\it S\/} = #1\par}\SFACtrue%
        \fi%
        \stringsequalfalse%
    \else%
        \strcmp{#1}{missing}%
        \ifstringsequal\SFACfalse%
        \else{{\it S\/} = #1\par}\SFACtrue%
        \fi%
        \stringsequalfalse%
    \fi%
\else%
    \strcmp{#1}{missing}%
    \ifstringsequal\SFACfalse%
    \else{{\it S\/} = #1\par}\SFACtrue%
    \fi%
\fi}%
				%%%% _refine_ls_hydrogen_treatment
\def\hydrogen#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{H--atom treatment ?}\par
\else{#1\par}%
\fi
\stringsequalfalse}
				%%%% _refine_ls_matrix_type
\def\matrixtype#1{\RLMTtrue #1\RLMTfalse\par}
    \def\Zfull{\ifRLMT Full-matrix least squares refinement\else full\fi}
    \def\Zdiagonal{\ifRLMT Least-squares refinement (diagonal elements only)\else diagonal\fi}
    \def\Zsparse{\ifRLMT Least-squares refinement (selected elements only)\else sparse\fi}
    				%%%% _refine_ls_number_constraints
\def\constraintsno#1{\leavevmode #1 constraints\par }
				%%%% _refine_ls_number_parameters
\def\parametersno#1{\strcmp{#1}{missing}%
\ifstringsequal\leavevmode\undertext{? parameters}\par
\else{\leavevmode #1 parameters \par }%
\fi
\stringsequalfalse}
				%%%% _refine_ls_number_reflns
\def\refrefl#1{\strcmp{#1}{missing}%
\ifstringsequal\leavevmode\undertext{? reflections}\par
\else{\leavevmode #1 reflections\par}%
\fi
\stringsequalfalse}
				%%%% _refine_ls_number_restraints
\def\restraintsno#1{#1 restraints\par }

\def\Robspd#1{${\it R}_{\it I}$ = #1\par}

\def\wRobspd#1{${\it R}_{\it wp}$ = #1\par}


				%%%% _refine_ls_R_factor_all
\def\Rall#1{{\it R}(all reflections) = #1\par}
				%%%% _refine_ls_R_factor_obs
\def\Robs#1{\strcmp{#1}{missing}%
\ifstringsequal\ifRFAC\else\leavevmode\undertext{R \/ = ?}\par\fi
\else{\ifFsqd 
   \ifSHELX
{\it R\/}[{\it F}$^{2}$ $>$ 2$\sigma$({\it F}$^{2}$)] = \MATHtrue #1\MATHfalse\par
   \else
{\it R\/}({\it F\/}) = \MATHtrue #1\MATHfalse\par
    \fi
\else
{\it R\/} = \MATHtrue #1\MATHfalse\par\fi}%
\fi
\stringsequalfalse}
				%%%% _refine_ls_R_factor_gt
\def\Rgt#1{\strcmp{#1}{missing}%
\ifstringsequal\RFACfalse%
\else{\ifFsqd 
   \ifSHELX
{\it R\/}[{\it F}$^{2}$ $>$ 2$\sigma$({\it F}$^{2}$)] = \MATHtrue #1\MATHfalse\par
   \else
{\it R\/}({\it F\/}) = \MATHtrue #1\MATHfalse\par
    \fi
\else
{\it R\/} = \MATHtrue #1\MATHfalse\par\fi}%
\fi
\stringsequalfalse}
				%%%% _refine_ls_restrained_S_all
				%%%% _refine_ls_restrained_S_obs
				%%%% _refine_ls_shift/esd_max
\def\shiftmax#1{\strcmp{#1}{missing}%
\ifstringsequal\ifSHIFT\else\undertext{$(\Delta/\sigma)_{\rm\bf{max}}$ = ?}\par\fi
\else{$(\Delta/\sigma)_{\rm{max}}$ = #1\par}%
\fi
\stringsequalfalse}
\def\shiftmaxa#1{$(\Delta/\sigma)_{\rm{max}}$ #1\par}
				%%%% _refine_ls_shift/su_max
\def\shiftsu#1{\strcmp{#1}{missing}%
\ifstringsequal\SHIFTfalse%
\else{$(\Delta/\sigma)_{\rm{max}}$ = #1\par}%
\fi
\stringsequalfalse}
   				%%%% _refine_ls_shift/esd_mean
\def\shiftmin#1{$(\Delta/\sigma)_{\rm{min}}$ = #1\par}
				%%%% _refine_ls_structure_factor_coef
\def\forfsquared#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{Refinement on ?}\par
\else{\MATHtrue Refinement on #1\MATHfalse\par}%
\fi
\stringsequalfalse}
                                %%%% _refine_ls_weighting_details
\def\weightdet#1{\def\WEIGHT{#1}\WDETtrue}
				%%%% _refine_ls_weighting_scheme
\def\weight#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{w = ?}\par
\else{\RLWStrue\MATHtrue \vbox{\parindent=0pt\hangindent=18pt\hangafter=1 \vskip.3pt\ifWDET\WEIGHT\else{#1}\fi\par}\RLWSfalse\MATHfalse}%
\fi
\stringsequalfalse}
\def\weighta#1{\RLWStrue\MATHtrue \vbox{\parindent=0pt\hangindent=18pt\hangafter=1 {\it w} = #1\par}\RLWSfalse\MATHfalse}
    \def\Zsigma{\ifRLWS \vskip2pt Weighting scheme based\par \quad on measured s.u.'s\else sigma\fi}
    \def\Zcalc{\ifRLWS \else {\rm calc}\fi}
    \def\Zunit{\ifRLWS \vskip2pt Unit weights applied\else unit\fi}
     \def\Zwhere{\ifRLWS \par \quad where \else where\fi}
                                %%%% original definition:
\def\weighto#1{\RLWStrue\MATHtrue\parindent=0pt\hangindent=18pt\hangafter=1 #1\par\RLWSfalse\MATHfalse}
  				%%%% _refine_ls_wR_factor_all
\def\wRall#1{
\ifSHELX%
   \ifACTAnew%
   \ifWRFAC\else%
    {{\it wR\/}($F^2$) = #1\par}%
   \fi%
   \fi%
\fi}%
				%%%% _refine_ls_wR_factor_obs
\def\wRobs#1{
\ifACTAnew%
   \ifSHELX%
       \ifWRFAC\else\ifFsqd\else{\it wR\/} = #1\par\fi\fi% Added 6-11-97 see cf1192
     \else%
     \strcmp{#1}{missing}%
     \ifstringsequal\ifWRFAC\else\undertext{wR = ?}\par\fi%
     \else%
        \ifFsqd%
            {\it wR\/}($F^2$) = #1\par%
        \else%
            {\it wR\/} = #1\par%
        \fi%
     \fi%
   \fi%
\else%
   \strcmp{#1}{missing}%
   \ifstringsequal\ifWRFAC\else\undertext{wR = ?}\par\fi%
   \else%
      \ifFsqd%
          {\it wR\/}($F^2$) = #1\par%
      \else%
          {\it wR\/} = #1\par%
      \fi%
   \fi%
   \stringsequalfalse%
\fi}%
				%%%% _refine_ls_wR_factor_ref
\def\wRref#1{
\ifACTAnew%
   \ifSHELX%
     \strcmp{#1}{missing}%
     \ifstringsequal\WRFACfalse%
     \else%
        \ifFsqd%
            {\it wR\/}($F^2$) = #1\par\WRFACtrue%
        \else%
            {\it wR\/} = #1\par\WRFACtrue%
        \fi%
     \fi%
     \else%
     \strcmp{#1}{missing}%
     \ifstringsequal\WRFACfalse%
     \else%
        \ifFsqd%
            {\it wR\/}($F^2$) = #1\par\WRFACtrue%
        \else%
            {\it wR\/} = #1\par\WRFACtrue%
        \fi%
     \fi%
   \fi%
\else%
   \strcmp{#1}{missing}%
   \ifstringsequal\WRFACfalse%
   \else%
      \ifFsqd%
          {\it wR\/}($F^2$) = #1\par\WRFACtrue%
      \else%
          {\it wR\/} = #1\par\WRFACtrue%
      \fi%
   \fi%
   \stringsequalfalse%
\fi}%
				%%%% _refine_special_details
\def\solve#1{#1}

				%%%% _refln_A_calc
				%%%% _refln_A_meas
				%%%% _refln_B_calc
				%%%% _refln_B_meas
				%%%% _refln_crystal_id
				%%%% _refln_F_calc
				%%%% _refln_F_meas
				%%%% _refln_F_sigma
				%%%% _refln_F_squared_calc
				%%%% _refln_F_squared_meas
				%%%% _refln_F_squared_sigma
				%%%% _refln_index_h
				%%%% _refln_index_k
				%%%% _refln_index_l
				%%%% _refln_intensity_calc
				%%%% _refln_intensity_meas
				%%%% _refln_intensity_sigma
				%%%% _refln_mean_path_length_tbar
				%%%% _refln_observed_status
				%%%% _refln_phase_calc
				%%%% _refln_phase_meas
				%%%% _refln_refinement_status
				%%%% _refln_scale_group_code
				%%%% _refln_sint/lambda
				%%%% _refln_symmetry_epsilon
				%%%% _refln_symmetry_multiplicity
				%%%% _refln_wavelength
				%%%% _refln_wavelength_id

				%%%% _reflns_d_resolution_high
				%%%% _reflns_d_resolution_low
				%%%% _reflns_limit_h_max
\def\refhmax#1{#1\par}
				%%%% _reflns_limit_h_min
\def\refhmin#1{{\it h}~=~#1~$\rightarrow$}
				%%%% _reflns_limit_k_max
\def\refkmax#1{#1\par}
 				%%%% _reflns_limit_k_min
\def\refkmin#1{{\it k}~=~#1~$\rightarrow$}
				%%%% _reflns_limit_l_max
\def\reflmax#1{#1\par}
				%%%% _reflns_limit_l_min
\def\reflmin#1{{\it l}\kern2pt~=~#1~$\rightarrow$}
				%%%% _reflns_number_total
\def\reflindependent#1{\strcmp{#1}{missing}%
\ifstringsequal\undertext{? independent reflections}\par
\else{#1 independent reflections \par}%
\fi
\stringsequalfalse}
				%%%% _reflns_number_observed
\def\reflobs#1{\strcmp{#1}{missing}%
\ifstringsequal\ifREFNO\else\undertext{? reflections with}\par\fi
\else{#1 reflections with\par}%
\fi
\stringsequalfalse}
				%%%% _reflns_number_gt
\def\reflgt#1{\strcmp{#1}{missing}%
\ifstringsequal\REFNOfalse%
\else{#1 reflections with\par}%
\fi
\stringsequalfalse}
				%%%% _reflns_observed_criterion
\def\obscrit#1{\strcmp{#1}{missing}%
\ifstringsequal\ifREFEXP\else\quad\undertext{[observation criterion ?]}\par\fi
%\else{\quad\MATHtrue\REOCtrue [#1]\MATHfalse\REOCfalse\par}%
\else{\quad\MATHtrue\REOCtrue #1\MATHfalse\REOCfalse\par}%
\fi
\stringsequalfalse}
    \def\Zrefl{\ifREOC\hskip-3pt\else reflections\fi}
    \def\Zrefln{\ifREOC\hskip-3pt\else reflections\fi}
    \def\Zobs{\ifREOC\hskip-3pt\else {\rm obs}\fi}
    \def\Zobserved{\ifREOC\hskip-3pt\else observed\fi}
    \def\Zif{\ifREOC\hskip-3pt\else if\fi}
				%%%% _reflns_threshold_expression
\def\obsexpr#1{\strcmp{#1}{missing}%
\ifstringsequal\REFEXPfalse%
%\else{\quad\MATHtrue\REOCtrue [#1]\MATHfalse\REOCfalse\par}%
\else{\quad\MATHtrue\REOCtrue #1\MATHfalse\REOCfalse\par}%
\fi
\stringsequalfalse}
				%%%% _reflns_scale_group_code
				%%%% _reflns_scale_meas_F
				%%%% _reflns_scale_meas_F_squared
				%%%% _reflns_scale_meas_intensity
				%%%% _reflns_special_details
				
				%%%% _symmetry_cell_setting
\def\system#1{\SYCStrue #1\SYCSfalse\par}
    \def\Ztriclinic{\ifSYCS Triclinic\else triclinic\fi}
    \def\Zmonoclinic{\ifSYCS Monoclinic\else monoclinic\fi}
    \def\Zorthorhombic{\ifSYCS Orthorhombic\else orthorhombic\fi}
    \def\Ztetragonal{\ifSYCS Tetragonal\else tetragonal\fi}
    \def\Zrhombohedral{\ifSYCS Rhombohedral\else rhombohedral\fi}
    \def\Ztrigonal{\ifSYCS Trigonal\else trigonal\fi}
    \def\Zhexagonal{\ifSYCS Hexagonal\else hexagonal\fi}
    \def\Zcubic{\ifSYCS Cubic\else cubic\fi}
    				%%%% _symmetry_equiv_pos_as_xyz
\def\symeqpos#1{#1\par}
				%%%% _symmetry_Int_Tables_number
\def\sgno#1{{\it International Tables } No.~#1\par}
				%%%% _symmetry_space_group_name_Hall
\def\sgHALL#1{#1\par}
				%%%% _symmetry_space_group_name_H-M
\def\sgHM#1{#1\par}
%______________________________________________________________________________
%
% Substitutions for initial caps fields
%______________________________________________________________________________

    \def\Zblack{\ifCAPS Black\CAPSfalse\else black\fi}
    \def\Zblock{\ifCAPS Block\CAPSfalse\else block\fi}
    \def\Zbrown{\ifCAPS Brown\CAPSfalse\else brown\fi}
    \def\Zchunky{\ifCAPS Chunky\CAPSfalse\else chunky\fi}
    \def\Zcolourless{\ifCAPS Colourless\CAPSfalse\else colourless\fi}
    \def\Zcolorless{\ifCAPS Colorless\CAPSfalse\else colorless\fi}
    \def\Zdark{\ifCAPS Dark\CAPSfalse\else dark\fi}
    \def\Zflat{\ifCAPS Flat\CAPSfalse\else flat\fi}
    \def\Zgreen{\ifCAPS Green\CAPSfalse\else green\fi}
    \def\Zirregular{\ifCAPS Irregular\CAPSfalse\else irregular\fi}
    \def\Zmultifaced{\ifCAPS Multifaced\CAPSfalse\else multifaced\fi}
    \def\Zneedle{\ifCAPS Needle\CAPSfalse\else needle\fi}
    \def\Zorange{\ifCAPS Orange\CAPSfalse\else orange\fi}
    \def\Zpale{\ifCAPS Pale\CAPSfalse\else pale\fi}
    \def\Zparallelepiped{\ifCAPS Parallelepiped\CAPSfalse\else parallelepiped\fi}
    \def\Zplate{\ifCAPS Plate\CAPSfalse\else plate\fi}
    \def\Zplatelet{\ifCAPS Platelet\CAPSfalse\else platelet\fi}
    \def\Zprism{\ifCAPS Prism\CAPSfalse\else prism\fi}
    \def\Zrebuilt{\ifCAPS Rebuilt\CAPSfalse\else rebuilt\fi}
    \def\Zrectangular{\ifCAPS Rectangular\CAPSfalse\else rectangular\fi}
    \def\Zred{\ifCAPS Red\CAPSfalse\else red\fi}
    \def\Zshort{\ifCAPS Short\CAPSfalse\else short\fi}
    \def\Zstout{\ifCAPS Stout\CAPSfalse\else stout\fi}
    \def\Zthin{\ifCAPS Thin\CAPSfalse\else thin\fi}
    \def\Ztransparent{\ifCAPS Transparent\CAPSfalse\else transparent\fi}
    \def\Zyellow{\ifCAPS Yellow\CAPSfalse\else yellow\fi}
%______________________________________________________________________________
%
% Substitutions for maths data fields
%______________________________________________________________________________

    \def\Za{\ifMATH {\it a}\else a\fi}
    \def\ZA{\ifMATH {\it A}\else A\fi}
    \def\ZB{\ifMATH {\it B}\else B\fi}
    \def\ZC{\ifMATH {\it C}\else C\fi}
    \def\Zd{\ifMATH {\it d}\else d\fi}
    \def\ZD{\ifMATH {\it D}\else D\fi}
    \def\Ze{\ifMATH {\it e}\else e\fi}
    \def\ZE{\ifMATH {\it E}\else E\fi}
    \def\ZF{\ifMATH {\it F}\else F\fi}
    \def\Zg{\ifMATH {\it g}\else g\fi}
    \def\ZG{\ifMATH {\it G}\else G\fi}
    \def\Zh{\ifMATH {\it h}\else h\fi}
    \def\ZH{\ifMATH {\it H}\else H\fi}
    \def\Zi{\ifMATH {\it i}\else i\fi}
    \def\ZI{\ifMATH {\it I}\else I\fi}
    \def\ZJ{\ifMATH {\it J}\else J\fi}
    \def\ZK{\ifMATH {\it K}\else K\fi}
    \def\Zl{\ifMATH {\it l}\else l\fi}
    \def\ZL{\ifMATH {\it L}\else L\fi}
    \def\Zm{\ifMATH {\it m}\else m\fi}
    \def\ZM{\ifMATH {\it M}\else M\fi}
    \def\ZN{\ifMATH {\it N}\else N\fi}
    \def\ZO{\ifMATH {\it O}\else O\fi}
    \def\ZP{\ifMATH {\it P}\else P\fi}
    \def\ZQ{\ifMATH {\it Q}\else Q\fi}
    \def\Zr{\ifMATH {\it r}\else r\fi}
    \def\ZR{\ifMATH {\it R}\else R\fi}
    \def\Zs{\ifMATH {\it s}\else s\fi}
    \def\ZS{\ifMATH {\it S}\else S\fi}
    \def\Zt{\ifMATH {\it t}\else t\fi}
    \def\ZT{\ifMATH {\it T}\else T\fi}
    \def\Zu{\ifMATH {\it u}\else u\fi}
    \def\ZU{\ifMATH {\it U}\else U\fi}
    \def\ZV{\ifMATH {\it V}\else V\fi}
    \def\ZW{\ifMATH {\it W}\else W\fi}
    \def\Zx{\ifMATH {\it x}\else x\fi}
    \def\ZX{\ifMATH {\it X}\else X\fi}
    \def\ZY{\ifMATH {\it Y}\else Y\fi}
    \def\ZZ{\ifMATH {\it Z}\else Z\fi}
    

%%%%%%%%%%%%% progsort macros %%%%%%%%%%%%%%%%%%%

\newif\ifEXPTEXT \EXPTEXTfalse  %% use: if there isnt experimental section
                                %% then print programs at \PRINTPROGS
\newcount\structcount
  \structcount = 0
  \def\structno{\global\advance\structcount by1}

\def\PRINTPROGS{\ifEXPTEXT \else\filbreak\normalpars{\ninepoint\ifproof\extraspacenine\else\fi\parindent=1em{\begingroup\vskip4pt\par\noindent\printprogs\nobreak\finalpunct\par\endgroup}}\fi}

\def\progsorttest{\input /home/sw/progs/progsorttest96.tex}
\def\PROGSORTTEST{\input /home/sw/progs/progsorttest96.tex}

\def\PRINTPARAMS{\printparams}
\def\paramtest{\input /usr/local/lib/cif/ACTAB/param.tex}

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

%                    MACROS FOR Ueq AND Beq EXPRESSIONS

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% U1 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\def\Uone{{\eightpoint\vskip6pt{\it U}$_{\rm eq}$ is defined as one third of the trace of the orthogonalized {\it U}$^C$ tensor.}\vskip4pt}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% U2 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\def\Utwo{{\eightpoint\vskip-2pt$$\textstyle U_{\rm eq}=(1/3)\Sigma_i\Sigma_jU^{ij}a^ia^j{\bf a}_i.{\bf a}_j.\textfont\ugkfam=\cmrten $$}\vskip4pt}

\def\varUtwo#1#2{{\eightpoint\vskip-2pt$$\textstyle 
U_{\rm iso} {\rm ~for~#1;~}
U_{\rm eq}=(1/3)\Sigma_i\Sigma_jU^{ij}a^ia^j{\bf a}_i.{\bf a}_j
{\rm ~for~#2.}
\textfont\ugkfam=\cmrten $$}\vskip4pt}      
          
              %%%%%% e.g. \varUtwo{H}{other~atoms} gives
              %%%%%% Uiso for H; Ueq = ... for other atoms.
              %%%%%% NB use of ~ for spaces

\def\varaUtwo{{\it U}$_{\rm eq}$ = (1/3)$\upSigma_i\upSigma_j${\it U}$^{ij}${\it a}$^i${\it a}$^j${\bf a}$_i$.{\bf a}$_j$}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% U3 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\def\Uthree{{\eightpoint\vskip-2pt$$\textstyle U_{\rm eq} =  (1/24\pi^2)\Sigma_i\Sigma_jB^{ij}a^ia^i{\bf a}_i.{\bf a}_j.\textfont\ugkfam=\cmrten $$}\vskip4pt}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% U4 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\def\Ufour{{\eightpoint\vskip-2pt$$\textstyle U_{\rm eq}=(1/6\pi^2)\Sigma_i\Sigma_j\beta^{ij}{\bf a}_i.{\bf a}_j.\textfont\ugkfam=\cmrten $$}\vskip4pt}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% U5 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\def\Ufive{{\eightpoint\vskip4pt$U_{\rm eq}=(U_1^CU_2^CU_3^C)^{1/3}$.}\vskip4pt}
%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% U6 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\def\Usix{{\eightpoint\vskip6pt$U_{\rm eq}=(U_{11}^C+U_{22}^C+U_{33}^C)/3$.} \vskip4pt}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% U7 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\def\Useven{{\eightpoint\vskip6pt${U}_{\rm eq}= (1/3)[U_{22}^C+1/\!\sin^{2}\!\beta(U_{11}^C+U_{33}^C+2U_{13}^C\!\cos\beta)]$.}\vskip4pt}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% U8 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\def\Ueight{{\eightpoint\vskip6pt$U_{\rm eq}=(U_{11}+U_{22}+U_{33}+2U_{13}\!\cos\!\beta)/3$.}\vskip4pt}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% B1 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\def\Bone{{\eightpoint\vskip6pt{\it B}$_{\rm eq}$ is defined as one third of the trace of the orthogonalized {\it B}$^C$ tensor.}\vskip4pt}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% B2 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\def\Btwo{{\eightpoint\vskip-2pt$$\textstyle B_{\rm eq}=(1/3)\Sigma_i\Sigma_jB^{ij}a^ia^j{\bf a}_i.{\bf a}_j.\textfont\ugkfam=\cmrten $$}\vskip4pt}

\def\varBtwo#1#2{{\eightpoint\vskip-2pt$$\textstyle B_{\rm iso} {\rm ~for~#1;~}
B_{\rm eq}=(1/3)\Sigma_i\Sigma_jB^{ij}a_i^*a_j^*{\bf a}_i.{\bf a}_j {\rm ~for~#2.}\textfont\ugkfam=\cmrten $$}\vskip4pt}



%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% B3 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\def\Bthree{{\eightpoint\vskip-2pt$$\textstyle B_{\rm eq}=(4/3)\Sigma_i\Sigma_j\beta^{ij}{\bf a}_i.{\bf a}_j.\textfont\ugkfam=\cmrten $$}\vskip4pt}

\def\varBthree#1#2{{\eightpoint\vskip-2pt$$\textstyle B_{\rm iso} {\rm ~for~#1;~} B_{\rm eq}=(4/3)\Sigma_i\Sigma_j\beta^{ij}{\bf a}_i.{\bf a}_j {\rm ~for~#2.}\textfont\ugkfam=\cmrten $$}\vskip4pt}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% B4 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\def\Bfour{{\eightpoint\vskip6pt${B}_{\rm eq}=(4/3)[a^{2}\beta_{11}+b^{2}\beta_{22}+ c^{2}\beta_{33}+(2ab\!\cos\!\gamma)\beta_{12}+(2ac\!\cos\!\beta)\beta_{13}$
\par{$+\kern2pt(2bc\!\cos\!\alpha)\beta_{23}$].}}\vskip4pt}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% B5 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\def\Bfive{{\eightpoint\vskip-2pt$$\textstyle B_{\rm eq}=(8\pi^2\!/3)\Sigma_i\Sigma_jU^{ij}a^ia^j{\bf a}_i.{\bf a}_j.\textfont\ugkfam=\cmrten $$}\vskip4pt}

\def\varBfive#1#2{{\eightpoint\vskip-2pt$$\textstyle B_{\rm iso} {\rm ~for~#1;~} B_{\rm eq}=(8\pi^2\!/3)\Sigma_i\Sigma_jU^{ij}a_i^*a_j^*{\bf a}_i.{\bf a}_j {\rm ~for~#2.}\textfont\ugkfam=\cmrten $$}\vskip4pt}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% B6 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\def\Bsix{{\eightpoint\vskip6pt$B_{\rm eq}=(8\pi^2\!/3)$ trace {\bf U}.}\vskip4pt}

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% B7 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\def\Bseven{{\eightpoint\vskip6pt${B}_{\rm %eq}=(4/3)[a^{2}B(1,\!1)+b^{2}B(2,\!2)+c^{2}B(3,\!3)+ %ab(\cos\!\gamma)B(1,\!2)$\par{$+\kern2ptac(\cos\!\beta)B(1,\!3)+bc(\cos\!\alpha%)B(2,\!3)]$.}}\vskip4pt}
%


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Torsion angles - table format %%%%%%%%%%%%%%%%

\def\twocolumntorsions{\begindoublecolumns\twocoltrue
\ifproof
\def\TKD{}\def\kZ{}\def\TKA{\kern25mm}\def\TKB{\kern6mm}\def\TKC{\kern6mm}\def\TKa{\kern24mm}\def\TKb{\kern5mm}\def\TKc{\kern5mm}

\else
\def\TKD{}\def\kZ{}{\kern25mm}\def\TKB{\kern55mm}\def\TKA{}\def\TKC{\kern40mm}
\fi}

\def\onecolumntorsions{\smallskip\iftwocol\enddoublecolumns\twocolfalse\fi\def\TKA{\kern55mm}\def\TKB{\kern7mm}\def\TKC{\kern7mm}\def\kZ{}}
\def\adjustmarginsby#1{\iftwocol\else\def\TKD{\kern13mm\kern#1mm}\def\TKA{\kern55mm\kern-#1mm}\fi}


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stretchable characters %%%%%%%%%%%%%%%%%%%%


\def\blob{\nobreak\hskip0pt plus 0.5pt minus 0.5pt\nobreak}

\def\,{\nobreak\hskip0pt plus 0.5pt minus 0.5pt\nobreak,\nobreak\hskip0pt plus 0.5pt minus 0.5pt\nobreak}
\def\({\nobreak(\nobreak\blob\nobreak}
\def\){\nobreak\blob\nobreak)\nobreak}
\def\[{\nobreak[\nobreak\blob\nobreak}
\def\]{\nobreak\blob\nobreak]\nobreak}


\def\noblob{
\def\({(}
\def\){)}
\def\[{[}
\def\]{]}
}

\def\*{\blob}

%%%%%%%%%
%%   SEAN
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

\def\VolC{{\ninepoint Scattering factors from}\par
\quad{\ninepoint {\it International Tables for}}\par
\quad{\ninepoint {\it Crystallography} (Vol.~C)}\par}

\def\VolIV{{\ninepoint Scattering factors from {\it Inter}-}\par
\quad{\ninepoint {\it national Tables for X-ray}}\par
\quad{\ninepoint {\it Crystallography} (Vol.~IV)}\par}

\def\gVolC{{\ninepoint Atomformfaktoren aus}\par
\quad{\ninepoint {\it International Tables for}}\par
\quad{\ninepoint {\it Crystallography} (Vol.~C)}\par}

\def\VolIVC{{\ninepoint Scattering factors from {\it Inter}-}\par
\quad{\ninepoint {\it national Tables for X-ray}}\par
\quad{\ninepoint {\it Crystallography} (Vol.~IV)}\par
\quad{\ninepoint and {\it International Tables}}\par
\quad{\ninepoint {\it for Crystallography}}\par
\quad{\ninepoint (Vol.~C)}\par}

\def\sch{\vskip11pt\noindent SCHEME HERE \vskip11pt}
\def\scha{\vskip11pt\noindent SCHEME IN PRECEDING PARAGRAPH \vskip11pt}
\let\scheme\sch
\def\fig#1{\vskip11pt\noindent FIG. #1 \vskip11pt}
\def\afig#1#2{\vskip11pt\noindent FIGS. #1 and #2 \vskip11pt}
\def\efig#1{\vskip11pt\noindent FIG. #1}
\def\eafig#1#2{\vskip11pt\noindent FIGS. #1 and #2}

\def\min{\kern1.5pt$-$\kern1.5pt}
\def\plu{\kern2pt+\kern2pt}


%%%%%%%%%%%%%%%%% Indexing short codes %%%%%%%%%%%%%%%%%%%%%%
\def\AAC{Amino acids}
\def\ACC{Anticancer compounds}
\def\ADD{Adrenergic compounds}
\def\ADEP{Antidepressant compounds}
\def\ALG{Allergenic compounds}
\def\AMA{Antiamoebic compounds}
\def\ABD{Antibacterial compounds}
\def\ABT{Antibiotic compounds}
\def\AC{Absolute configuration}
\def\AHD{Antihypertensive compounds}
\def\AIA{Anti-inflammatory compounds}
\def\ALEU{Antileukemia compounds}
\def\ALK{Alkaloids}
\def\ANA{Anaesthetic compounds}
\def\ANG{Analgesic compounds}
\def\ATA{Antitumour compounds}
\def\AUL{Antiulcer compounds}
\def\AVC{Antiviral compounds}
\def\BIND{Binding or transport proteins}
\def\CANT{Calcium antagonists}
\def\CARB{Carbohydrates}
\def\CARH{Carbohydrolases}
\def\CDD{Charge density distributions}
\def\CD{Charge density}
\def\CIF{Crystallographic information file (CIF)}
\def\COMP{Computer programs}
\def\CONF{Conformation}
\def\CONI{Conductors, ionic}
\def\CPMA{\CPM}
\def\CPM{Cross-polarization magic-angle-spinning nuclear magnetic 
resonance}
\def\CSL{Coincidence-site lattices}
\def\CSRT{Commensurate structures}
\def\CT{Charge transfer}
\def\DEF{Deformation electron density}
\def\DIRM{Direct methods}
\def\DIT{Diterpenes}
\def\DI{Disorder}
\def\EDD{Electron density distributions}
\def\EDIF{Electron diffraction}
\def\EINB{Enzyme inhibitors}
\def\ELEC{Electron-carrier proteins}
\def\EM{Electron microscopy}
\def\EP{Electrical properties}
\def\ESR{Electron spin resonance}
\def\ESP{Electrostatic properties}
\def\FERR{Ferroelectrics}
\def\FLAV{Flavanoids}
\def\FUNG{Fungicides}
\def\GEOM{Geometry}
\def\HB{Hydrogen bonding}
\def\HERB{Herbicides}
\def\HORM{Hormones}
\def\HREM{Electron microscopy, high-resolution}
\def\HTD{High-temperature diffractometry}
\def\HTSU{Superconductors, high-temperature}
\def\HYDR{Hydrolases}
\def\IMMU{Immune system compounds}
\def\IONO{Ionophores}
\def\INHI{Inhibitors}
\def\IP{Inclusion phenomena}
\def\IR{Infrared spectra}
\def\ISOM{Isomerism}
\def\ISO{Isomerases}
\def\ISM{Isomorphism}
\def\ICM{Incommensurate structures}
\def\IUCr{International Union of Crystallography}
\def\IUCr{International Union of Crystallography}
\def\IUC{International Union of Crystallography}
\def\IU{International Union of Crystallography}
\def\JT{Jahn--Teller distortion}
\def\LCRY{Liquid crystals}
\def\LIGA{Ligases}
\def\LYA{Lyases}
\def\LTD{Low-temperature diffractometry}
\def\MACM{Macrocyclic molecules}
\def\MACR{Macromolecules}
\def\MAXM{Maximum-entropy method}
\def\META{Metalloproteins}
\def\MM{Molecular-mechanics studies}
\def\MOD{Modulated structures}
\def\MO{Molecular-orbital studies}
\def\MP{Magnetic properties}
\def\NDIF{Neutron diffraction}
\def\NLEP{Neuroleptic compounds}
\def\NLOM{Optical properties, non-linear}
\def\NMR{Nuclear magnetic resonance spectra}
\def\NTOX{Neurotoxins}
\def\NUCL{Nucleic acids}
\def\NUCB{Nucleic acid-binding compounds}
\def\NSIDE{Nucleosides}
\def\ODI{Order--disorder}
\def\OM{Overcrowded molecules}
\def\OP{Optical properties}
\def\OXRD{Oxidoreductases}
\def\PCHEM{Photochemistry}
\def\PDET{Phase determination}
\def\PDN{Powder diffraction, neutron}
\def\PDX{Powder diffraction, X-ray}
\def\PEP{Peptides}
\def\PLAN{Plant-derived compounds}
\def\PMER{Polymers}
\def\PMOR{Polymorphism}
\def\PREF{Phase refinement}
\def\PRTC{Protein crystallography}
\def\PTYPE{Polytypes}
\def\PT{Phase transformations}
\def\SA{Structure--activity relationships}
\def\SCHB{Schiff bases}
\def\SE{Sesquiterpenes}
\def\SOL{Solid solutions}
\def\SO{Semiconductors, organic}
\def\SRAD{Synchrotron radiation}
\def\SRO{Short-range order}
\def\STER{Steroids}
\def\STRT{Structure type(s)}
\def\STRU{Structural proteins}
\def\ST{Stereochemistry}
\def\SUP{Superstructures}
\def\SURF{Surfactants}
\def\TFND{Time-of-flight neutron diffraction}
\def\TGA{Thermogravimetric analysis}
\def\TMO{Thermal motion}
\def\TRAN{{\it Trans} effect}
\def\TRAN{Transferases}
\def\TRIT{Triterpenes}
\def\TUN{Tunnel structures}
\def\TWIN{Twinning}
\def\VASD{Vasodilators}
\def\VIRA{Viral compounds}
\def\VIRU{Viruses}
\def\VITA{Vitamins}
\def\ZEO{Zeolites}




