##############################################################################
###    CIF submission form for molecular structure report (Acta Cryst. C)  ###
###                                         Version: 2.0.2  (6 July 1998)  ###
##############################################################################

# This is an electronic "form" for submitting a structural paper to Acta Cryst.
# Section C as a Crystallographic Information File. Full details of the format
# of such files are given in the paper "The Crystallographic Information File
# (CIF): a New Standard Archive File for Crystallography" by S. R. Hall, F. H.
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. 
#
# The current version of the core CIF dictionary is obtainable from
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.0.1.
# A few data names below appear in the 1998 Notes for Authors [Acta Cryst.
# (1998), C54, 153-168] but are not yet in an approved dictionary; these
# are indicated by the comment 'Not in version 2.0.1'.
#
# Note that all fields should be numeric or character type EXCEPT those which
# are flagged as 'text' - free-form text of any length may be included in
# these latter fields provided the text block begins and ends with a semicolon
# as the first character of a new line. Note also that the query marks
# '?' are significant as placeholders, and should not be deleted where a data
# item is not given, UNLESS the accompanying data name is also deleted.
# Lines should not exceed 80 characters in length.
#
# An example file derived from this form and annotated in the 1998 Notes for
# Authors may be retrieved as ftp://ftp.iucr.org/pub/example.cif.

#============================================================================== 
data_global
#==============================================================================

_audit_creation_method               'form.cif (version 2.0)'

# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

#==============================================================================

# SUBMISSION DETAILS

_publ_contact_author_name            ?   # Name of author for correspondence
_publ_contact_author_address             # Address of author for correspondence
; ?
;
_publ_contact_author_email           
;
The e-mail
address of the correspondence author should be included in the
CIF using the data item _publ_contact_author_email.
This is the e-mail address which will be used to acknowledge
receipt of the paper and for all subsequent communications with
the authors, including despatch of electronic proofs. If the
e-mail address of the submitting author is different from that of
the correspondence author, only that of the correspondence
author will appear in the published version of the paper.
;


_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
; ?
;
   
_publ_requested_journal              ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO

#==============================================================================

# TITLE AND AUTHOR LIST

_publ_section_title
; 
The Title should be short and informative. Avoid complicated
IUPAC names and redundant phrases such as `Crystal Structure
of ...'. However, if the paper describes special techniques, such as
powder, neutron or synchrotron diffraction studies for example, this
should be alluded to in the title.
Note that the data item _publ_section_title_footnote
can be used for inserting footnotes to the title.
;
_publ_section_title_footnote
; Used for inserting footnotes to the title.
;         
 
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary.

loop_
	_publ_author_name
        _publ_author_footnote
	_publ_author_address
;
Author names and addresses are included in a loop structure:
	
loop_
	
_publ_author_name
        
_publ_author_footnote
	
_publ_author_address

The full first name of each author is preferred. Author names should be 
given as 'Surname, Forname(s)'. The e-mail
address of the correspondence author should be included in the
CIF using the data item _publ_contact_author_email.
This is the e-mail address which will be used to acknowledge
receipt of the paper and for all subsequent communications with
the authors, including despatch of electronic proofs. If the
e-mail address of the submitting author is different from that of
the correspondence author, only that of the correspondence
author will appear in the published version of the paper. Note
that the data item _publ_author_footnote is available, if required, for
inserting footnotes to individual authors.
;                   
; Footnote to author if necessary.
;
; Address of author.
;

#==============================================================================

# TEXT

_publ_section_synopsis
; The synopsis should be one or two sentences
(less than 40 words) in length. There is no
need to give formulae in the synopsis.
;
_publ_section_abstract
; The Abstract must be written in English, be informative, and
should summarize only the most important aspects of the study.
It should be capable of being understood on its own without
access to the text or figures. It should not contain the crystal
data. The systematic IUPAC name and the chemical formula
should be given here, if they are not included in the Title. The
Abstract should include mention of any crystallographically
imposed symmetry. Principal structural geometry results can be
given here. Literature references should be avoided if possible;
if required, they must be given in full, e.g. [Bürgi (1989). Acta
Cryst. B45, 383-390].

;
_publ_section_comment
; The Comment is the descriptive section of a submission. It is
expected to be an informative but concise discussion of the
novel aspects of the study, and include the following key
aspects:

(a) The reasons for the study.

(b) The origin of the material studied, including background
material and references to related structural studies. [Note that
details of the chemical extraction, synthesis and crystallization
processes should be given in the Experimental section (see
sect. 2.5).]

(c) Information supporting the reported structure(s) based on
other chemical or physical techniques.

(d) Novel or unusual aspects of the coordination, geometry,
conformation, crystal packing, hydrogen bonding etc. A useful
commentary on hydrogen bonds is available at the online CIF
help page (http://journals.iucr.org/c/services/cifhelp.html). 
A discussion of geometry values that
agree with established values (see International Tables for
Crystallography, Volume C, sects. 9.4-9.6) is not warranted.
Note that if a study warrants little discussion (i.e. in the opinion
of the referees and Co-editor the Comment section does not
provide significant added value to the numerical data freely
available in the CIF), the submission may be better suited to
publication as an electronic paper in Acta Crystallographica
Section E; if this is the case, authors will be advised of this
during the review process.
;
_publ_section_acknowledgements
; Acknowledgement should be given for any assistance provided
to the study.

The submission of a paper is taken as an implicit guarantee that
the work is original, that it is the author(s) own work, that all
authors concur with and are aware of the submission, that all
workers involved in the study are listed as authors or given
proper credit in the acknowledgments, that the manuscript has
not already been published (in any language or medium), and
that it is not being considered and will not be offered elsewhere
while under consideration for an IUCr journal. The inclusion of
material in an informal publication, e.g. a preprint server or a
newsletter, does not preclude publication in an IUCr journal.

Important considerations related to publication have been given
in the ethical guidelines published in Acc. Chem. Res. (2002),
35, 74-76.
;
_publ_section_references
; References to published work must be cited in the format
detailed below. If reference is made to unpublished work,
prior consent must be first obtained from the authors of that
work. Identification of individual structures in the paper by use
of database reference (identification) codes should be
accompanied by a full citation of the original literature in the
reference list. However, in tables containing more than ten such
reference codes, citation in the reference list is not required.

References to published work must be indicated by giving the
authors' names followed immediately by the year of publication,
e.g. Neder & Schulz (1999) or (Neder & Schulz, 1999).
Where there are three or more authors the reference in the text
should be indicated in the form Smith et al. (1989) or (Smith et
al., 1989) etc. (all authors should be included in the full list).

In the reference list, entries for journals [abbreviated in the style
of Chemical Abstracts (the abbreviations Acta Cryst., J.
Appl. Cryst. and J. Synchrotron Rad. are exceptions)],
books, multi-author books, computer programs, personal
communications and undated documents should be arranged
alphabetically and conform with the following style:

Becker, T. M. & Krause Bauer, J. A. (1999). Acta Cryst.
C55, IUC9900141.

Bürgi, H.-B. (1989). Acta Cryst. B45, 383-390.

Hervieu, M. & Raveau, B. (1983a). Chem. Scr. 22, 117-122.

Hervieu, M. & Raveau, B. (1983b). Chem. Scr. 22, 123-128.

Hummel, W., Hauser, J. & Bürgi, H.-B. (2001). In
preparation.

International Union of Crystallography (2001). (IUCr)
Structure Reports Online,
http://journals.iucr.org/e/journalhomepage.html

Jones, P. T. (1987). Personal communication.

McCrone, W. C. (1965). Physics and Chemistry of the
Organic Solid State, Vol. 2, edited by D. Fox, M. M. Labes &
A. Weissberger, pp. 725-767. New York: Interscience.

Perkins, P. (undated). PhD thesis, University of London,
England.

Robinson, P. D. (2003). Acta Cryst. C59. In the press. [Paper
reference fg1895.]

Robinson, P. D., Smith, K. R. & Velmeulen, L. A. (2002).
Acta Cryst. C58, o632-o634.

Sheldrick, G. M. (1997). SHELXL97. University of Göttingen,
Germany.

Smith, J. V. (1988). Chem. Rev. 88, 149-182.

Smith, J. V. & Bennett, J. M. (1981). Am. Mineral. 66,
777-788.

Vogel, A. (1978). Textbook of Practical Organic Chemistry,
4th ed. London: Longman.

Note that inclusive page numbers must be given and that all
computer programs given in the relevant _computing_..._
entries must be referenced and included in the reference list.
;
_publ_section_figure_captions
; ?
;
_publ_section_exptl_prep
; Principal experimental data are extracted from the CIF and are
tabulated under the sub-headings Crystal data, Data
collection and Refinement. Some numerical items may be
formatted with a revised number of decimal places to conform
to a consistent style for the journal. The descriptive text 
item _publ_section_exptl_prep should give sufficient
information on the chemical and crystal preparation, and
identification (e.g. on melting points and densities), to
reproduce the experiment. Additional details [e.g. lengthy
synthesis descriptions and long lists of spectroscopic (NMR, IR
etc.) data] supporting the crystallographic study should be
placed in the _exptl_special_details section of the CIF.
The item _publ_section_exptl_refinement should only
be used to provide details of any unusual aspects of the data
collection, space-group identification, data processing, structure
determination, refinement and H-atom treatment; routine
material should be placed in _refine_special_details and
will be available from Crystallography Journals Online
(http://journals.iucr.org/).
;
_publ_section_exptl_refinement
; Principal experimental data are extracted from the CIF and are
tabulated under the sub-headings Crystal data, Data
collection and Refinement. Some numerical items may be
formatted with a revised number of decimal places to conform
to a consistent style for the journal. The descriptive text 
item _publ_section_exptl_prep should give sufficient
information on the chemical and crystal preparation, and
identification (e.g. on melting points and densities), to
reproduce the experiment. Additional details [e.g. lengthy
synthesis descriptions and long lists of spectroscopic (NMR, IR
etc.) data] supporting the crystallographic study should be
placed in the _exptl_special_details section of the CIF.
The item _publ_section_exptl_refinement should only
be used to provide details of any unusual aspects of the data
collection, space-group identification, data processing, structure
determination, refinement and H-atom treatment; routine
material should be placed in _refine_special_details and
will be available from Crystallography Journals Online
(http://journals.iucr.org/).
;

#==============================================================================

# If more than one structure is reported, the remaining sections should be 
# completed per structure. For each data set, replace the '?' in the
# data_? line below by a unique identifier.

data_?

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                ?
_chemical_formula_moiety             
;
The chemical formula must be consistent with the atomic
content specified by the _atom_site_ information, and match
the _chemical_formula_weight.
;
_chemical_formula_sum                
;
The chemical formula must be consistent with the atomic
content specified by the _atom_site_ information, and match
the _chemical_formula_weight.
;
_chemical_formula_structural         ?
_chemical_formula_analytical         ?
_chemical_formula_iupac              
;
The chemical formula must be consistent with the atomic
content specified by the _atom_site_ information, and match
the _chemical_formula_weight.
;
_chemical_formula_weight             ?
_chemical_melting_point              ?

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting               ?
_symmetry_space_group_name_H-M       
;
The space group must encompass the highest symmetry
permitted by the diffraction intensities and be consistent with the
_cell_length_ and _cell_angle_ values.
;
_symmetry_space_group_name_Hall      ?

loop_
        _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
       ?

_cell_length_a                       ?
_cell_length_b                       ?
_cell_length_c                       ?
_cell_angle_alpha                    ?
_cell_angle_beta                     ?
_cell_angle_gamma                    ?
_cell_volume                         ?
_cell_formula_units_Z                
;
The number of formula units in the unit cell must comply with
that expected from the chemical formula, the space group and
the _atom_site_ data.
;
_cell_measurement_reflns_used        ?
_cell_measurement_theta_min          ?
_cell_measurement_theta_max          ?
_cell_measurement_temperature        ?

_exptl_crystal_description           ?
_exptl_crystal_colour                
;The crystal colour should comply with the codes listed in the
online CIF help page.
;
_exptl_crystal_size_max              
;
Authors are encouraged to use crystals no larger than 0.5  mm
in their X-ray diffraction experiments. For best results, the data
crystal should be uniformly bathed in the X-ray beam. The size
of the beam at the crystal is normally determined by inter alia
the fine-focus X-ray tube and the monochromator. While use of
a small collimator can reduce the size of the incident X-ray
beam, use of a large collimator does not automatically increase
the incident beam size.
;
_exptl_crystal_size_mid              ?
_exptl_crystal_size_min              ?
_exptl_crystal_size_rad              ?
_exptl_crystal_density_diffrn        ?
_exptl_crystal_density_meas          ?
_exptl_crystal_density_method        ?
_exptl_crystal_F_000                 ?
_exptl_absorpt_coefficient_mu        
;
Permitted absorption-type codes are listed in the online CIF
help page. A type code must be accompanied by a
reference to the method or the software used; this should be
given in the field _exptl_absorpt_process_details. The
need for absorption corrections, and the appropriate type of
correction, is dependent on the \m 
value _exptl_absorpt_coefficient_mu and the crystal size
values _exptl_crystal_size_min, _mid and _max. If x is
the medial size _mid, the product \mx provides an indication of
the type of correction needed. Analytical or numerical
corrections are strongly recommended if \mx exceeds 1.0 and
mandatory if \mx is above 3.0. If \mx is below 0.1 corrections are
usually unnecessary, otherwise \y-scan or empirical methods are
acceptable. Refined absorption methods are discouraged
except in special circumstances. The transmission-factor 
limits _exptl_absorpt_correction_T_min and _max should
agree with those expected for the crystal shape and size, and \m.
;
_exptl_absorpt_correction_type       ?
_exptl_absorpt_process_details       ?
_exptl_absorpt_correction_T_min      ?
_exptl_absorpt_correction_T_max      ?

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details
; ?
;

_diffrn_ambient_temperature          ?
_diffrn_radiation_type               ?
_diffrn_radiation_wavelength         ?
_diffrn_radiation_source             ?
   
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           ?
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1

_diffrn_reflns_number                ?
_diffrn_reflns_av_R_equivalents      
;Sufficient symmetry-equivalent reflections must be measured to
provide a good estimate of the intensity repeatability. This is
particularly important when absorption corrections are applied
(this value is calculated after the corrections are applied to the
intensities).
;
_diffrn_reflns_av_sigmaI/netI        ?
_diffrn_reflns_theta_min             ?
_diffrn_reflns_theta_max             
;The \q~max~ of measured reflections should be such that 
sin\q~max~/\l
exceeds 0.6 \%A^-1^ (i.e. \q~max~  >  25\% for Mo K\a; \q~max~ > 67\% for
Cu K\a). It is assumed that all unique reflections out to the
specified \q~max~ are measured. This provides the minimum
number of reflections recommended for an average structural
study. If intensities are consistently weak at the recommended
\q~max~, low-temperature measurements may be needed unless a
study at a specific temperature (or pressure) is being reported.
;
_diffrn_reflns_theta_full            ?   # Not in version 2.0.1
_diffrn_measured_fraction_theta_max  
;
This is intended for area-detector data, but is also useful as a
general measure of data completeness. It is the fraction of
unique (symmetry-independent) reflections measured out
 to _diffrn_reflns_theta_max. Ideally, this should be as close
to 1.0  as possible.
;
_diffrn_measured_fraction_theta_full 
;This is intended for area-detector data. full is the
diffractometer angle at which the measured reflection count is
close to complete. The fraction of unique reflections measured
out to this angle is given by _diffrn_measured_fraction_theta_full. 
Alternatively,
a breakdown of data completeness and merging statistics as a
function of  may be requested if deemed necessary.
;
_diffrn_reflns_limit_h_min           ?
_diffrn_reflns_limit_h_max           ?
_diffrn_reflns_limit_k_min           ?
_diffrn_reflns_limit_k_max           ?
_diffrn_reflns_limit_l_min           ?
_diffrn_reflns_limit_l_max           ?
_diffrn_reflns_reduction_process     ?

_diffrn_standards_number             ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time      ?
_diffrn_standards_decay_%            ?
loop_
        _diffrn_standard_refln_index_h
        _diffrn_standard_refln_index_k
        _diffrn_standard_refln_index_l
       ?   ?   ?

#==============================================================================

# REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                 
;The number of symmetry-independent reflections excludes the
systematically extinct intensities. Authors are encouraged to use
all symmetry-independent reflections in the refinement of the
structure parameters.
;
_reflns_number_gt                    
;
Note that this value is not intended as a reliable gauge of
structure precision which is better determined from the standard
uncertainties of the parameters (these depend on the number
and reliability of the measured structure factors used in the
refinement process).
;
_reflns_threshold_expression         
;This threshold, which is based on multiples of \sI, \sF² or \sF,
serves to identify the significantly intense reflections, the number
of which is given by _reflns_number_gt. These reflections
are used in the calculation of _refine_ls_R_factor_gt. The
multiplier in the threshold expression should be as small as
possible, typically 2 or less.
;

_refine_ls_structure_factor_coef     ?
_refine_ls_matrix_type               ?
_refine_ls_R_factor_all              ?
_refine_ls_R_factor_gt               ?   # Not in version 2.0.1
_refine_ls_wR_factor_all             ?
_refine_ls_wR_factor_ref             ?   # Not in version 2.0.1
_refine_ls_goodness_of_fit_all       ?
_refine_ls_goodness_of_fit_ref       ?   # Not in version 2.0.1
_refine_ls_restrained_S_all          ?
_refine_ls_restrained_S_obs          ?
_refine_ls_number_reflns             
;The number of reflections used in the refinement should be as
large as possible, and should, if possible, be greater than the
number of refined parameters _refine_ls_number_parameters by
 at least a factor of 10
if the structure is centrosymmetric, or by a factor of 8 if 
it is not.
;
_refine_ls_number_parameters         
;
This is the number of coordinate, atomic displacement, scale,
occupancy, constraint, restraint, extinction and other
parameters refined independently in the least-squares process.
It is possible, and sometimes desirable, to reduce this number
by the appropriate application of geometric constraints.
;
_refine_ls_number_restraints         ?
_refine_ls_number_constraints        ?
_refine_ls_hydrogen_treatment        
;
The codes which identify the treatment of H-atom parameters
are listed in the online CIF help page. Detailed text
about the treatment of H-atom sites should be placed 
in _publ_section_exptl_refinement. Authors should note
the advice on H-atom treatment given in the SHELXL97
manual, sect. 4.6: `For most purposes it is preferable to
calculate the hydrogen positions according to
well-established geometrical criteria and then adopt a
refinement procedure which ensures that a sensible
geometry is retained'. Authors should note that H-atom sites
which have been fixed or constrained by geometry will not have
s.u. values associated with them.
;
_refine_ls_weighting_scheme          
;Weighting schemes for refinements should be based on the
standard uncertainties in the measured reflection data.
;
_refine_ls_weighting_details         ?
_refine_ls_shift/su_max              
;
This is the largest ratio of the refinement shift to standard
uncertainty after the final round of refinement and is typically
within +-0.01 if sufficient least-squares refinement cycles have
been employed. A value above +-0.05 is considered unusual
and values beyond +-0.1 are a sign of incomplete refinement,
unaccounted-for disorder or high correlation between
parameters that should be constrained. Authors should explain
the reasons for a high value in _publ_section_exptl_refinement.
;
_refine_ls_shift/su_mean             ?   # Not in version 2.0.1
_refine_diff_density_max             
;
The _refine_diff_density_max and _min values
 are expected to be small, especially for light-atom
structures. If their magnitudes exceed 1  e  \%A^-3^, the label and
the distance of the closest atom site should be reported 
in _publ_section_exptl_refinement.
;
_refine_diff_density_min             
;
The _refine_diff_density_max and _min values
 are expected to be small, especially for light-atom
structures. If their magnitudes exceed 1  e  \%A^-3^, the label and
the distance of the closest atom site should be reported 
in _publ_section_exptl_refinement.
;
_refine_ls_extinction_method         ?
_refine_ls_extinction_coef           ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack       ?
_refine_ls_abs_structure_Rogers      ?

loop_
     _atom_type_symbol
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source
    ?   ?   ?   ?   ?

_computing_data_collection           ?
_computing_cell_refinement           ?
_computing_data_reduction            ?
_computing_structure_solution        ?
_computing_structure_refinement      ?
_computing_molecular_graphics        ?
_computing_publication_material      ?

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
        _atom_site_label 
        _atom_site_fract_x 
        _atom_site_fract_y
        _atom_site_fract_z
        _atom_site_U_iso_or_equiv                                          
        _atom_site_adp_type              # Not in version 2.0.1
        _atom_site_calc_flag        
        _atom_site_calc_attached_atom 
        _atom_site_refinement_flags        
        _atom_site_occupancy
        _atom_site_disorder_assembly
        _atom_site_disorder_group
        _atom_site_type_symbol       
       ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?
                                    
loop_
        _atom_site_aniso_label 
        _atom_site_aniso_U_11                                          
        _atom_site_aniso_U_22                                          
        _atom_site_aniso_U_33                                          
        _atom_site_aniso_U_12                                          
        _atom_site_aniso_U_13                                          
        _atom_site_aniso_U_23                                          
        _atom_site_aniso_type_symbol
       ?   ?   ?   ?   ?   ?   ?   ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details                ?  
            
loop_
        _geom_bond_atom_site_label_1  
        _geom_bond_atom_site_label_2 
        _geom_bond_site_symmetry_1  
        _geom_bond_site_symmetry_2 
        _geom_bond_distance       
        _geom_bond_publ_flag       
       ?   ?   ?   ?   ?   ?
                                   
loop_
        _geom_contact_atom_site_label_1 
        _geom_contact_atom_site_label_2
        _geom_contact_distance      
        _geom_contact_site_symmetry_1 
        _geom_contact_site_symmetry_2
        _geom_contact_publ_flag 
       ?   ?   ?   ?   ?   ?
                                    
loop_
        _geom_angle_atom_site_label_1    
        _geom_angle_atom_site_label_2   
        _geom_angle_atom_site_label_3  
        _geom_angle_site_symmetry_1   
        _geom_angle_site_symmetry_2  
        _geom_angle_site_symmetry_3 
        _geom_angle                        
        _geom_angle_publ_flag       
       ?   ?   ?   ?   ?   ?   ?   ?
                                    
loop_
        _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_site_symmetry_1   
        _geom_torsion_site_symmetry_2  
        _geom_torsion_site_symmetry_3 
        _geom_torsion_site_symmetry_4
        _geom_torsion               
        _geom_torsion_publ_flag  
       ?   ?   ?   ?   ?   ?   ?   ?   ?   ?

loop_
        _geom_hbond_atom_site_label_D
        _geom_hbond_atom_site_label_H
        _geom_hbond_atom_site_label_A
        _geom_hbond_site_symmetry_D
        _geom_hbond_site_symmetry_H
        _geom_hbond_site_symmetry_A
        _geom_hbond_distance_DH
        _geom_hbond_distance_HA
        _geom_hbond_distance_DA
        _geom_hbond_angle_DHA
        _geom_hbond_publ_flag
       ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?

#==============================================================================
# Additional structures (last six sections and associated data_? identifiers)
# may be added at this point.
#==============================================================================

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set.
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./                 


