# CIF-file generated for Sucrose                                 

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

# 0. AUDIT DETAILS

_audit_creation_date                 'Apr 26 22:59:50 2005'
_audit_creation_method               'PLATON <TABLE ACC> option' 
_audit_update_record                
; ?
;

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

# 1. SUBMISSION DETAILS

_publ_contact_author_name           # Name  of author for correspondence
;   Prof. Dr. A.L. Spek
;
_publ_contact_author_address        # Address of author for correspondence
;   Bijvoet Center for Biomolecular Research
    Department of Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email           'a.l.spek@chem.uu.nl'
_publ_contact_author_fax             '+31 30 2533940'
_publ_contact_author_phone           '+31 30 2532538'

_publ_requested_journal              'Acta Crystallographica C' 
# Publication choise FI, CI or EI for Inorganic
#                    FM, CM or EM for Metal-organic
#                    FO, CO or EO for Organic
_publ_requested_category             ?
_publ_requested_coeditor_name        ?

_publ_contact_letter                # Include date of submission
;
Date of submission ?

Please consider this CIF submission for publication as a
Regular Structural Paper in Acta Crystallographica C. 
;

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

# 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY)

_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_suppl_publ_number           ?
_journal_suppl_publ_pages            ?


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

# 3. TITLE AND AUTHOR LIST

_publ_section_title                 
; ?
;
_publ_section_title_footnote        
; ?
;

# The loop structure below should contain the names and adresses of all
# authors, in the required order of publication. Repeat as necessary.


loop_
_publ_author_name                   
_publ_author_footnote               
_publ_author_address                
'?' # author name
; ?  # author related footnote
;
; ?  # Address of this author
;
   'Spek, Anthony L.'
; ? # author related footnote
;
;   Bijvoet Center for Biomolecular Research
    Department of Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;

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

# 4. TEXT

_publ_section_synopsis              
;
 ?
;
_publ_section_abstract              
;
 ?
;

# Insert blank lines between paragraphs

_publ_section_comment               
; ?
;
_publ_section_exptl_prep            
;
 ?
;
_publ_section_exptl_refinement      
;
 ?
;

# Insert blank lines between references

_publ_section_references            
;
 Allen, F.H. (2002).
   Acta Cryst. B58, 380-388.

 Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.
   Guagliardi, A., Moliterni, A.G.G., Polidori, G. & Spagna, R.
   (1999) J. Appl. Cryst. 32, 115-119.

 Beurskens, P.T., Beurskens, G., de Gelder, R., Garc'ia-Granda, S.,
 Gould, R.O., Israel, R. & Smits, J.M.M. (1999) The DIRDIF99 Program System,
   Technical Report of the Crystallography Laboratory,
   University of Nijmegen, The Netherlands.

 Boer, J.L. de & Duisenberg, A.J.M. (1984). Acta Cryst. A40, C-410.

 Boeyens, J.C.A. (1978). J.Cryst.Mol.Struct. 8, 317-320.

 Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358.

 Duisenberg, A.J.M. (1992). J. Appl. Cryst. 25, 92-96.

 Duisenberg, A.J.M., Kroon-Batenburg, L.M.J. & Schreurs, A.M.M. (2003).
   J. Appl. Cryst. 36, 220-229.

 Enraf-Nonius (1989). CAD-4 Software. Version 5. Enraf-Nonius, Delft,
   The Netherlands.

 Flack, H.D. (1983). Acta Cryst. A39, 876-881.

 Hooft, R.W.W. (1998). Collect Software, Nonius B.V., Delft, The Netherlands.

 LePage, Y. (1987). J. Appl. Cryst. 20, 264-269.

 Mackay, A.L. (1984). Acta Cryst. A40, 165-166.

 Meulenaer, J. de & Tompa, H. (1965). Acta Cryst. 19, 1014-1018.

 North, A.C.T., Phillips, D.C. & Mathews, F.S. (1968).
  Acta Cryst. A24, 351-359.

 Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
   Macromolecular Crystallography, Part A, edited by C.W. Carter &
    R.M. Sweet, pp. 307-326. London: Academic Press.

 Sheldrick, G.M. SHELXL93. Program for crystal structure
   refinement. University of G"ottingen, Germany, 1993.

 Sheldrick, G.M. SHELXL97. Program for crystal structure
  refinement. University of G"ottingen, Germany, 1997.

 Sheldrick, G.M. SHELXS86. Program for Crystal Structure
   solution. University of G"ottingen, Germany, 1986.

 Sheldrick, G.M. SHELXS97. Program for Crystal Structure
   solution. University of G"ottingen, Germany, 1997.

 Sluis, P. van der & Spek, A.L. (1990). Acta Cryst. A46, 194-201.

 Spek, A.L. (1987). Acta Cryst. C43, 1233-1235.

 Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579.

 Spek, A.L. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66.

 Spek, A.L. (1997). HELENA, Program for Datareduction, Utrecht
   University, The Netherlands.

 Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.

 Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
   Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_acknowledgements      
;
This work was supported in part (ALS) by the Council for the Chemical
Sciences of the Netherlands Organization for Scientific Research (CW-NWO).
;
_publ_section_figure_captions       
; View of the title compound with the atom numbering scheme.
Displacement ellipsoids for non-H atoms are drawn at the 50% probability level.
;

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

data_sucrose                         

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

# 5. CHEMICAL DATA

_chemical_name_systematic           
; ?
;
_chemical_name_common                ?
_chemical_melting_point              ?
_chemical_formula_moiety            
'C12 H22 O11'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' 
_chemical_formula_structural         ?
_chemical_formula_sum               
'C12 H22 O11'
_chemical_formula_iupac              ?
_chemical_formula_weight                342.30
_chemical_compound_source           'see text'

loop_
_atom_type_symbol                   
_atom_type_description              
_atom_type_scat_dispersion_real     
_atom_type_scat_dispersion_imag     
_atom_type_scat_source              
 O   O    0.0492    0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 H   H    0.0000    0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 C   C    0.0181    0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                 Monoclinic
_symmetry_space_group_name_Hall      'P 2yb'
_symmetry_space_group_name_H-M       'P 21'
_symmetry_Int_Tables_number                  4

loop_
_symmetry_equiv_pos_site_id         
_symmetry_equiv_pos_as_xyz          
   1 x,y,z                         
   2 -x,1/2+y,-z                   

_cell_length_a                          10.8633(5)
_cell_length_b                           8.7050(4)
_cell_length_c                           7.7585(4)
_cell_angle_alpha                               90
_cell_angle_beta                        102.945(6)
_cell_angle_gamma                               90
_cell_volume                             715.04(6)
_cell_formula_units_Z                    2
_cell_measurement_temperature            0
_cell_measurement_reflns_used        ?
_cell_measurement_theta_min          ?
_cell_measurement_theta_max          ?
_cell_special_details               
;
Least Squares Treatment of 25 SET4 setting angles.
;

_exptl_crystal_description          ' ?'
_exptl_crystal_colour               ' ?'

_exptl_crystal_size_max              ?
_exptl_crystal_size_mid              ?
_exptl_crystal_size_min              ?
_exptl_crystal_size_rad              ?
_exptl_crystal_density_meas          ?
_exptl_crystal_density_diffrn            1.590
_exptl_crystal_density_method       'Not Measured'
_exptl_crystal_F_000                       364
_exptl_absorpt_coefficient_mu            1.241
_exptl_crystal_density_meas_temp     ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA, DIFABS, DELABS
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type      ' ?'
# Example: '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details       ?
_exptl_absorpt_correction_T_min      ?
_exptl_absorpt_correction_T_max      ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details              
; ?
;
_diffrn_ambient_temperature          ?
_diffrn_radiation_wavelength           1.54180
_diffrn_radiation_probe              'x-ray'
_diffrn_radiation_type               'CuK\a'
_diffrn_radiation_source             'Rotating Anode' 
_diffrn_radiation_monochromator      'graphite' 

_diffrn_measurement_device_type      ?
_diffrn_measurement_method           ?
_diffrn_detector_area_resol_mean          18.4

_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      
 ? ? ?

# number of measured reflections (redundant set)
_diffrn_reflns_number                ?
_diffrn_reflns_av_R_equivalents      ?
_diffrn_reflns_av_sigmaI/netI        ?
_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_theta_min             ?
_diffrn_reflns_theta_max             ?
_diffrn_reflns_theta_full            ?
_diffrn_measured_fraction_theta_max  ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_reduction_process    
; ?
;

# number of unique reflections
_reflns_number_total                 ?
# number of observed reflections (> n sig(I))
_reflns_number_gt                    ?
_reflns_threshold_expression          ?

_computing_data_collection          
'Locally modified CAD4 Software (Enraf-Nonius, 1989)'
_computing_cell_refinement          'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_reduction           'HELENA (Spek, 1997)'
_computing_structure_solution        ?
_computing_structure_refinement      ?
_computing_molecular_graphics        ?
_computing_publication_material      'PLATON (Spek, 2003)' 

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

# 8. REFINEMENT DATA

_refine_special_details              ?
_refine_ls_structure_factor_coef      ?
_refine_ls_matrix_type                ?
_refine_ls_weighting_scheme          ' ?'

_refine_ls_weighting_details        
 ?                                                                              
_atom_sites_solution_primary        ' ?'
_atom_sites_solution_secondary      ' ?'
_atom_sites_solution_hydrogens      ' ?'


# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment       ' ?'

_refine_ls_extinction_method         ' ?'
_refine_ls_extinction_coef            ?                   
_refine_ls_extinction_expression    
 ?                                                                              
_refine_ls_abs_structure_details    
 'Flack H.D. (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack       ?

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad' 
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration     ?

_refine_ls_number_reflns             ?
_refine_ls_number_parameters         ?
_refine_ls_number_restraints                 0
_refine_ls_number_constraints        ?
_refine_ls_R_factor_all              ?
_refine_ls_R_factor_gt               ?
_refine_ls_wR_factor_ref             ?
_refine_ls_wR_factor_gt              ?
_refine_ls_goodness_of_fit_ref       ?
_refine_ls_restrained_S_all          ?
_refine_ls_shift/su_max              ?
_refine_ls_shift/su_mean             ?
_refine_diff_density_max             ?
_refine_diff_density_min             ?
_refine_diff_density_rms             ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label                    
_atom_site_type_symbol              
_atom_site_thermal_displace_type    
_atom_site_fract_x                  
_atom_site_fract_y                  
_atom_site_fract_z                  
_atom_site_occupancy                
_atom_site_U_iso_or_equiv           
_atom_site_calc_flag                
_atom_site_refinement_flags         
O1 O Uani -0.17143(9) -0.15370(15) 0.60835(13) 1.000 0.0155(2) . .              
O2 O Uani -0.22954(12) -0.06450(19) 0.25234(16) 1.000 0.0248(3) . .             
O3 O Uani -0.30801(13) 0.24770(19) 0.2972(2) 1.000 0.0335(4) . .                
O4 O Uani -0.34880(18) 0.3141(2) 0.6437(2) 1.000 0.0397(5) . .                  
O5 O Uani -0.37719(10) -0.10122(16) 0.63136(15) 1.000 0.0190(3) . .             
O6 O Uani -0.58144(13) 0.0453(2) 0.7138(2) 1.000 0.0310(4) . .                  
O11 O Uani -0.03017(12) -0.2645(2) 0.37881(16) 1.000 0.0261(3) . .              
O21 O Uani -0.21205(10) -0.40555(16) 0.68428(13) 1.000 0.0190(3) . .            
O31 O Uani 0.07367(11) -0.18224(17) 0.79548(16) 1.000 0.0223(3) . .             
O41 O Uani 0.02123(12) -0.40266(19) 1.08904(14) 1.000 0.0260(3) . .             
O61 O Uani -0.32644(13) -0.2620(2) 0.95965(17) 1.000 0.0299(4) . .              
C1 C Uani -0.29961(8) -0.14208 0.51513(12) 1.000 0.0156(2) . .                  
C2 C Uani -0.31253(9) -0.02526(15) 0.36400(12) 1.000 0.0185(2) . .              
C3 C Uani -0.28545(9) 0.13673(15) 0.43553(13) 1.000 0.0206(2) . .               
C4 C Uani -0.37404(10) 0.17095(15) 0.55802(14) 1.000 0.0218(2) . .              
C5 C Uani -0.35925(9) 0.05107(16) 0.70471(13) 1.000 0.0198(2) . .               
C6 C Uani -0.45754(11) 0.07083(17) 0.81545(14) 1.000 0.0268(3) . .              
C11 C Uani -0.10301(10) -0.36890(15) 0.45620(12) 1.000 0.0207(2) . .            
C21 C Uani -0.12446(8) -0.30738(14) 0.63105(10) 1.000 0.0144(2) . .             
C31 C Uani -0.00718(8) -0.30925(15) 0.78515(11) 1.000 0.0159(2) . .             
C41 C Uani -0.06478(9) -0.33347(15) 0.94524(11) 1.000 0.0172(2) . .             
C51 C Uani -0.17635(9) -0.43867(15) 0.87136(12) 1.000 0.0182(2) . .             
C61 C Uani -0.28927(10) -0.41806(17) 0.95332(14) 1.000 0.0261(3) . .            
H1 H Uani -0.3347(2) -0.2549(3) 0.4612(3) 1.000 0.0290(5) . .                   
H2 H Uani -0.4116(2) -0.0307(3) 0.2883(3) 1.000 0.0350(6) . .                   
H3 H Uani -0.1871(2) 0.1448(3) 0.5103(3) 1.000 0.0372(7) . .                    
H4 H Uani -0.4717(2) 0.1681(3) 0.4782(3) 1.000 0.0377(7) . .                    
H5 H Uani -0.2638(2) 0.0613(3) 0.7907(3) 1.000 0.0382(6) . .                    
H6 H Uani -0.4531(3) 0.1873(4) 0.8656(4) 1.000 0.0538(10) . .                   
H11 H Uani -0.0520(3) -0.4776(3) 0.4784(4) 1.000 0.0444(8) . .                  
H12 H Uani -0.1947(2) -0.3909(4) 0.3670(3) 1.000 0.0410(7) . .                  
H23 H Uani -0.2719(3) -0.1277(4) 0.1534(3) 1.000 0.0416(7) . .                  
H31 H Uani 0.0495(2) -0.4116(3) 0.7710(3) 1.000 0.0304(6) . .                   
H33 H Uani -0.2318(3) 0.2660(4) 0.2575(4) 1.000 0.0485(9) . .                   
H41 H Uani -0.0984(2) -0.2228(3) 0.9845(3) 1.000 0.0317(6) . .                  
H43 H Uani -0.3407(6) 0.3913(4) 0.5675(6) 1.000 0.088(2) . .                    
H51 H Uani -0.1465(3) -0.5599(3) 0.8868(3) 1.000 0.0352(6) . .                  
H61 H Uani -0.4372(3) -0.0074(5) 0.9281(4) 1.000 0.0551(10) . .                 
H62 H Uani -0.2651(3) -0.4601(4) 1.0887(4) 1.000 0.0496(9) . .                  
H63 H Uani -0.6015(3) -0.0617(4) 0.7134(5) 1.000 0.0506(9) . .                  
H101 H Uani -0.0845(3) -0.1753(3) 0.3458(3) 1.000 0.0407(7) . .                 
H301 H Uani 0.0310(2) -0.0911(3) 0.8239(3) 1.000 0.0370(7) . .                  
H401 H Uani 0.0167(3) -0.3462(3) 1.1961(3) 1.000 0.0382(7) . .                  
H601 H Uani -0.3477(3) -0.2220(4) 0.8397(3) 1.000 0.0450(8) . .                 
H611 H Uani -0.3672(3) -0.4881(4) 0.8805(5) 1.000 0.0548(10) . .                


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

# 10. MOLECULAR GEOMETRY

_geom_special_details               
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1        
_geom_bond_atom_site_label_2        
_geom_bond_distance                 
_geom_bond_site_symmetry_1          
_geom_bond_site_symmetry_2          
_geom_bond_publ_flag                
 O1      C1       1.4216(13)                     .       .                   yes
 O1      C21      1.4286(17)                     .       .                   yes
 O2      C2       1.4247(16)                     .       .                   yes
 O3      C3         1.424(2)                     .       .                   yes
 O4      C4         1.410(2)                     .       .                   yes
 O5      C1       1.4108(14)                     .       .                   yes
 O5      C5       1.4386(19)                     .       .                   yes
 O6      C6       1.4168(19)                     .       .                   yes
 O11     C11      1.4232(19)                     .       .                   yes
 O21     C21      1.4079(16)                     .       .                   yes
 O21     C51      1.4450(14)                     .       .                   yes
 O31     C31      1.4031(18)                     .       .                   yes
 O41     C41      1.4190(16)                     .       .                   yes
 O61     C61        1.421(2)                     .       .                   yes
 O2      H23        0.972(3)                     .       .                   no 
 O3      H33        0.959(4)                     .       .                   no 
 O4      H43        0.912(4)                     .       .                   no 
 O6      H63        0.956(4)                     .       .                   no 
 O11     H101       0.974(3)                     .       .                   no 
 O31     H301       0.969(3)                     .       .                   no 
 O41     H401       0.976(3)                     .       .                   no 
 O61     H601       0.972(3)                     .       .                   no 
 C1      C2       1.5346(13)                     .       .                   no 
 C2      C3       1.5198(18)                     .       .                   no 
 C3      C4       1.5257(15)                     .       .                   no 
 C4      C5       1.5258(17)                     .       .                   no 
 C5      C6       1.5228(15)                     .       .                   no 
 C11     C21      1.5241(13)                     .       .                   no 
 C21     C31      1.5396(12)                     .       .                   no 
 C31     C41      1.5254(13)                     .       .                   no 
 C41     C51      1.5248(16)                     .       .                   no 
 C51     C61      1.5135(15)                     .       .                   no 
 C1      H1         1.102(3)                     .       .                   no 
 C2      H2         1.106(2)                     .       .                   no 
 C3      H3         1.098(2)                     .       .                   no 
 C4      H4         1.102(2)                     .       .                   no 
 C5      H5         1.104(2)                     .       .                   no 
 C6      H6         1.083(4)                     .       .                   no 
 C6      H61        1.091(4)                     .       .                   no 
 C11     H11        1.091(3)                     .       .                   no 
 C11     H12        1.095(3)                     .       .                   no 
 C31     H31        1.102(3)                     .       .                   no 
 C41     H41        1.097(3)                     .       .                   no 
 C51     H51        1.103(3)                     .       .                   no 
 C61     H62        1.087(3)                     .       .                   no 
 C61     H611       1.092(4)                     .       .                   no 

loop_
_geom_angle_atom_site_label_1       
_geom_angle_atom_site_label_2       
_geom_angle_atom_site_label_3       
_geom_angle                         
_geom_angle_site_symmetry_1         
_geom_angle_site_symmetry_2         
_geom_angle_site_symmetry_3         
_geom_angle_publ_flag               
 C1      O1      C21       114.30(9)             .       .       .           yes
 C1      O5      C5        115.96(9)             .       .       .           yes
 C21     O21     C51       111.64(9)             .       .       .           yes
 C2      O2      H23        111.3(2)             .       .       .           no 
 C3      O3      H33        109.9(2)             .       .       .           no 
 C4      O4      H43        112.5(3)             .       .       .           no 
 C6      O6      H63        110.0(3)             .       .       .           no 
 C11     O11     H101       105.0(2)             .       .       .           no 
 C31     O31     H301     109.45(18)             .       .       .           no 
 C41     O41     H401       107.8(2)             .       .       .           no 
 C61     O61     H601       108.5(2)             .       .       .           no 
 O1      C1      O5        110.49(9)             .       .       .           yes
 O1      C1      C2        110.33(8)             .       .       .           yes
 O5      C1      C2        110.84(7)             .       .       .           yes
 O2      C2      C3       110.33(10)             .       .       .           yes
 O2      C2      C1       110.10(10)             .       .       .           yes
 C1      C2      C3        111.02(7)             .       .       .           no 
 C2      C3      C4        108.13(9)             .       .       .           no 
 O3      C3      C2       111.57(10)             .       .       .           yes
 O3      C3      C4       108.12(11)             .       .       .           yes
 O4      C4      C5       106.02(10)             .       .       .           yes
 C3      C4      C5       110.82(10)             .       .       .           no 
 O4      C4      C3       112.52(12)             .       .       .           yes
 O5      C5      C6       106.10(10)             .       .       .           yes
 C4      C5      C6       111.94(10)             .       .       .           no 
 O5      C5      C4        110.66(9)             .       .       .           yes
 O6      C6      C5       111.53(10)             .       .       .           yes
 O11     C11     C21      111.19(11)             .       .       .           yes
 O1      C21     O21       111.00(9)             .       .       .           yes
 O1      C21     C11       109.93(8)             .       .       .           yes
 O1      C21     C31       108.43(9)             .       .       .           yes
 O21     C21     C11       107.21(9)             .       .       .           yes
 O21     C21     C31       105.18(8)             .       .       .           yes
 C11     C21     C31       115.00(8)             .       .       .           no 
 O31     C31     C21      115.76(10)             .       .       .           yes
 O31     C31     C41      115.35(10)             .       .       .           yes
 C21     C31     C41       102.40(7)             .       .       .           no 
 O41     C41     C51      111.63(11)             .       .       .           yes
 C31     C41     C51       102.32(7)             .       .       .           no 
 O41     C41     C31       112.39(9)             .       .       .           yes
 O21     C51     C41       105.64(9)             .       .       .           yes
 C41     C51     C61       114.94(9)             .       .       .           no 
 O21     C51     C61       109.75(9)             .       .       .           yes
 O61     C61     C51      113.02(12)             .       .       .           yes
 O1      C1      H1       110.24(14)             .       .       .           no 
 O5      C1      H1       105.20(14)             .       .       .           no 
 C2      C1      H1       109.63(14)             .       .       .           no 
 O2      C2      H2       109.88(15)             .       .       .           no 
 C1      C2      H2       106.80(15)             .       .       .           no 
 C3      C2      H2       108.63(17)             .       .       .           no 
 O3      C3      H3       109.74(17)             .       .       .           no 
 C2      C3      H3       109.77(17)             .       .       .           no 
 C4      C3      H3       109.47(15)             .       .       .           no 
 O4      C4      H4       110.23(18)             .       .       .           no 
 C3      C4      H4       107.92(15)             .       .       .           no 
 C5      C4      H4       109.32(16)             .       .       .           no 
 O5      C5      H5       109.82(17)             .       .       .           no 
 C4      C5      H5       108.87(16)             .       .       .           no 
 C6      C5      H5       109.41(14)             .       .       .           no 
 O6      C6      H6         107.9(2)             .       .       .           no 
 O6      C6      H61        110.2(2)             .       .       .           no 
 C5      C6      H6         109.2(2)             .       .       .           no 
 C5      C6      H61        109.9(2)             .       .       .           no 
 H6      C6      H61        108.2(3)             .       .       .           no 
 O11     C11     H11        108.1(2)             .       .       .           no 
 O11     C11     H12      110.98(17)             .       .       .           no 
 C21     C11     H11      109.75(18)             .       .       .           no 
 C21     C11     H12      108.98(15)             .       .       .           no 
 H11     C11     H12        107.8(3)             .       .       .           no 
 O31     C31     H31      106.62(15)             .       .       .           no 
 C21     C31     H31      108.34(15)             .       .       .           no 
 C41     C31     H31      108.03(15)             .       .       .           no 
 O41     C41     H41      110.85(15)             .       .       .           no 
 C31     C41     H41      109.11(16)             .       .       .           no 
 C51     C41     H41      110.22(15)             .       .       .           no 
 O21     C51     H51      107.84(15)             .       .       .           no 
 C41     C51     H51      110.14(18)             .       .       .           no 
 C61     C51     H51      108.31(19)             .       .       .           no 
 O61     C61     H62        107.3(2)             .       .       .           no 
 O61     C61     H611       111.0(2)             .       .       .           no 
 C51     C61     H62        108.8(2)             .       .       .           no 
 C51     C61     H611       108.9(2)             .       .       .           no 
 H62     C61     H611       107.7(3)             .       .       .           no 

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                       
_geom_torsion_site_symmetry_1       
_geom_torsion_site_symmetry_2       
_geom_torsion_site_symmetry_3       
_geom_torsion_site_symmetry_4       
_geom_torsion_publ_flag             
 C21     O1      C1      O5        107.82(9)     .       .       .       .   no 
 C21     O1      C1      C2       -129.26(8)     .       .       .       .   no 
 C1      O1      C21     O21      -44.75(11)     .       .       .       .   no 
 C1      O1      C21     C11       73.70(11)     .       .       .       .   no 
 C1      O1      C21     C31      -159.81(8)     .       .       .       .   no 
 C5      O5      C1      O1        67.72(11)     .       .       .       .   no 
 C5      O5      C1      C2       -54.91(12)     .       .       .       .   no 
 C1      O5      C5      C6        176.79(9)     .       .       .       .   no 
 C1      O5      C5      C4        55.16(12)     .       .       .       .   no 
 C51     O21     C21     O1      -102.42(11)     .       .       .       .   no 
 C51     O21     C21     C31       14.66(13)     .       .       .       .   no 
 C51     O21     C21     C11      137.50(10)     .       .       .       .   no 
 C21     O21     C51     C41        8.06(14)     .       .       .       .   no 
 C21     O21     C51     C61      132.52(11)     .       .       .       .   no 
 O5      C1      C2      O2       177.47(10)     .       .       .       .   no 
 O1      C1      C2      C3       -67.73(10)     .       .       .       .   no 
 O5      C1      C2      C3        54.99(11)     .       .       .       .   no 
 O1      C1      C2      O2        54.75(11)     .       .       .       .   no 
 O2      C2      C3      O3        62.85(13)     .       .       .       .   no 
 C1      C2      C3      O3       -174.80(9)     .       .       .       .   no 
 C1      C2      C3      C4       -56.03(11)     .       .       .       .   no 
 O2      C2      C3      C4       -178.38(9)     .       .       .       .   no 
 O3      C3      C4      O4       -64.29(14)     .       .       .       .   no 
 O3      C3      C4      C5       177.21(10)     .       .       .       .   no 
 C2      C3      C4      O4       174.77(11)     .       .       .       .   no 
 C2      C3      C4      C5        56.27(11)     .       .       .       .   no 
 C3      C4      C5      O5       -54.87(12)     .       .       .       .   no 
 O4      C4      C5      C6        64.63(14)     .       .       .       .   no 
 C3      C4      C5      C6      -173.00(10)     .       .       .       .   no 
 O4      C4      C5      O5      -177.25(12)     .       .       .       .   no 
 O5      C5      C6      O6       -56.44(15)     .       .       .       .   no 
 C4      C5      C6      O6        64.38(15)     .       .       .       .   no 
 O11     C11     C21     O1        50.61(12)     .       .       .       .   no 
 O11     C11     C21     C31      -72.09(13)     .       .       .       .   no 
 O11     C11     C21     O21      171.37(10)     .       .       .       .   no 
 O21     C21     C31     C41      -31.18(12)     .       .       .       .   no 
 O21     C21     C31     O31     -157.54(10)     .       .       .       .   no 
 O1      C21     C31     O31      -38.73(12)     .       .       .       .   no 
 O1      C21     C31     C41       87.62(10)     .       .       .       .   no 
 C11     C21     C31     C41     -148.88(10)     .       .       .       .   no 
 C11     C21     C31     O31       84.77(13)     .       .       .       .   no 
 C21     C31     C41     C51       35.04(12)     .       .       .       .   no 
 C21     C31     C41     O41      154.91(11)     .       .       .       .   no 
 O31     C31     C41     O41      -78.47(15)     .       .       .       .   no 
 O31     C31     C41     C51      161.66(10)     .       .       .       .   no 
 C31     C41     C51     O21      -27.26(12)     .       .       .       .   no 
 O41     C41     C51     O21     -147.67(10)     .       .       .       .   no 
 C31     C41     C51     C61     -148.41(10)     .       .       .       .   no 
 O41     C41     C51     C61       91.19(12)     .       .       .       .   no 
 O21     C51     C61     O61      -69.55(13)     .       .       .       .   no 
 C41     C51     C61     O61       49.32(13)     .       .       .       .   no 

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             
 O1      O2       2.8017(16)                     .       .                   no 
 O1      O11      2.7715(17)                     .       .                   no 
 O1      O31      2.7436(16)                     .       .                   no 
 O2      O11        2.781(2)                     .       .                   no 
 O2      O61        2.855(2)                     .     1_554                 no 
 O2      C11        3.231(2)                     .       .                   no 
 O2      O3         2.893(2)                     .       .                   no 
 O2      O1       2.8017(16)                     .       .                   no 
 O3      O4         2.879(2)                     .       .                   no 
 O3      O31      2.8618(19)                     .     2_556                 no 
 O3      O2         2.893(2)                     .       .                   no 
 O3      O6         2.849(2)                     .     2_456                 no 
 O4      C61        3.306(2)                     .     1_565                 no 
 O4      O3         2.879(2)                     .       .                   no 
 O4      C51        3.127(2)                     .     1_565                 no 
 O4      O21        2.838(2)                     .     1_565                 no 
 O5      O6       2.7559(19)                     .       .                   no 
 O5      C4       3.4083(17)                     .     2_446                 no 
 O5      O21      3.1741(19)                     .       .                   no 
 O5      O61      2.8498(19)                     .       .                   no 
 O6      C61      3.2202(19)                     .     2_457                 no 
 O6      O5       2.7559(19)                     .       .                   no 
 O6      O3         2.849(2)                     .     2_446                 no 
 O6      C1       3.3469(18)                     .     2_456                 no 
 O11     C41      3.3542(15)                     .     1_554                 no 
 O11     O2         2.781(2)                     .       .                   no 
 O11     O1       2.7715(17)                     .       .                   no 
 O11     O41      2.7157(18)                     .     1_554                 no 
 O21     O4         2.838(2)                     .     1_545                 no 
 O21     O61      2.9765(18)                     .       .                   no 
 O21     O5       3.1741(19)                     .       .                   no 
 O31     O41        2.864(2)                     .     2_557                 no 
 O31     O41      3.1265(19)                     .       .                   no 
 O31     C11      3.4108(18)                     .     2_556                 no 
 O31     O3       2.8618(19)                     .     2_546                 no 
 O31     O1       2.7436(16)                     .       .                   no 
 O31     C51      3.3361(17)                     .     2_557                 no 
 O41     O31      3.1265(19)                     .       .                   no 
 O41     O31        2.864(2)                     .     2_547                 no 
 O41     O11      2.7157(18)                     .     1_556                 no 
 O61     O21      2.9765(18)                     .       .                   no 
 O61     C5         3.339(2)                     .       .                   no 
 O61     O2         2.855(2)                     .     1_556                 no 
 O61     C6         3.311(2)                     .       .                   no 
 O61     O5       2.8498(19)                     .       .                   no 
 O1      H301       2.506(2)                     .       .                   no 
 O1      H5         2.673(3)                     .       .                   no 
 O1      H3         2.702(3)                     .       .                   no 
 O1      H41        2.911(2)                     .       .                   no 
 O1      H101       2.437(3)                     .       .                   no 
 O2      H31        2.406(3)                     .     2_556                 no 
 O2      H33        2.878(4)                     .       .                   no 
 O2      H101       1.851(3)                     .       .                   no 
 O3      H63        1.921(4)                     .     2_456                 no 
 O3      H43        2.534(5)                     .       .                   no 
 O4      H63        2.910(4)                     .     2_456                 no 
 O4      H51        2.781(3)                     .     1_565                 no 
 O4      H6         2.518(4)                     .       .                   no 
 O4      H611       2.558(4)                     .     1_565                 no 
 O5      H4         2.612(3)                     .     2_446                 no 
 O5      H63        2.675(4)                     .       .                   no 
 O5      H601       1.894(3)                     .       .                   no 
 O6      H43        2.539(5)                     .     2_446                 no 
 O6      H4         2.623(3)                     .       .                   no 
 O6      H12        2.436(3)                     .     2_456                 no 
 O6      H1         2.268(3)                     .     2_456                 no 
 O6      H62        2.505(4)                     .     2_457                 no 
 O11     H3         2.455(3)                     .     2_546                 no 
 O11     H11        2.796(3)                     .     2_556                 no 
 O11     H401       1.760(3)                     .     1_554                 no 
 O21     H1         2.336(3)                     .       .                   no 
 O21     H43        2.310(5)                     .     1_545                 no 
 O21     H601       2.641(3)                     .       .                   no 
 O31     H33        1.908(4)                     .     2_546                 no 
 O31     H11        2.742(3)                     .     2_556                 no 
 O31     H62        2.835(4)                     .     2_557                 no 
 O31     H51        2.639(3)                     .     2_557                 no 
 O41     H301       1.908(3)                     .     2_547                 no 
 O41     H5         2.610(3)                     .     2_547                 no 
 O61     H23        1.892(3)                     .     1_556                 no 
 O61     H41        2.465(3)                     .       .                   no 
 O61     H61        2.508(4)                     .       .                   no 
 C1      O6       3.3469(18)                     .     2_446                 no 
 C4      O5       3.4083(17)                     .     2_456                 no 
 C5      O61        3.339(2)                     .       .                   no 
 C6      O61        3.311(2)                     .       .                   no 
 C11     O2         3.231(2)                     .       .                   no 
 C11     O31      3.4108(18)                     .     2_546                 no 
 C41     O11      3.3542(15)                     .     1_556                 no 
 C51     O31      3.3361(17)                     .     2_547                 no 
 C51     O4         3.127(2)                     .     1_545                 no 
 C61     O6       3.2202(19)                     .     2_447                 no 
 C61     O4         3.306(2)                     .     1_545                 no 
 C1      H101       2.940(3)                     .       .                   no 
 C1      H4         2.994(2)                     .     2_446                 no 
 C1      H601       2.773(3)                     .       .                   no 
 C1      H12        2.810(3)                     .       .                   no 
 C2      H101       2.832(3)                     .       .                   no 
 C3      H63        3.017(4)                     .     2_456                 no 
 C5      H601       2.589(4)                     .       .                   no 
 C6      H601       2.803(4)                     .       .                   no 
 C11     H1         2.714(3)                     .       .                   no 
 C11     H401       2.642(3)                     .     1_554                 no 
 C31     H33        2.768(3)                     .     2_546                 no 
 C41     H301       2.842(3)                     .     2_547                 no 
 C51     H43        3.008(5)                     .     1_545                 no 
 C51     H301       2.859(3)                     .     2_547                 no 
 C61     H23        2.950(3)                     .     1_556                 no 
 H1      O21        2.336(3)                     .       .                   no 
 H1      C11        2.714(3)                     .       .                   no 
 H1      H12        2.179(4)                     .       .                   no 
 H1      O6         2.268(3)                     .     2_446                 no 
 H1      H4         2.353(3)                     .     2_446                 no 
 H2      H4         2.454(3)                     .       .                   no 
 H2      H611       2.493(4)                     .     2_456                 no 
 H3      O1         2.702(3)                     .       .                   no 
 H3      O11        2.455(3)                     .     2_556                 no 
 H3      H401       2.595(3)                     .     2_557                 no 
 H4      O6         2.623(3)                     .       .                   no 
 H4      H2         2.454(3)                     .       .                   no 
 H4      O5         2.612(3)                     .     2_456                 no 
 H4      C1         2.994(2)                     .     2_456                 no 
 H4      H1         2.353(3)                     .     2_456                 no 
 H5      O1         2.673(3)                     .       .                   no 
 H5      O41        2.610(3)                     .     2_557                 no 
 H6      O4         2.518(4)                     .       .                   no 
 H11     H31        2.362(4)                     .       .                   no 
 H11     O11        2.796(3)                     .     2_546                 no 
 H11     O31        2.742(3)                     .     2_546                 no 
 H11     H101       2.473(4)                     .     2_546                 no 
 H12     C1         2.810(3)                     .       .                   no 
 H12     H1         2.179(4)                     .       .                   no 
 H12     H62        2.207(4)                     .     1_554                 no 
 H12     O6         2.436(3)                     .     2_446                 no 
 H23     O61        1.892(3)                     .     1_554                 no 
 H23     C61        2.950(3)                     .     1_554                 no 
 H23     H61        2.443(4)                     .     1_554                 no 
 H23     H101       2.277(4)                     .       .                   no 
 H23     H601       2.525(3)                     .     1_554                 no 
 H31     H11        2.362(4)                     .       .                   no 
 H31     O2         2.406(3)                     .     2_546                 no 
 H31     H33        2.561(4)                     .     2_546                 no 
 H31     H101       2.528(4)                     .     2_546                 no 
 H33     O2         2.878(4)                     .       .                   no 
 H33     O31        1.908(4)                     .     2_556                 no 
 H33     C31        2.768(3)                     .     2_556                 no 
 H33     H31        2.561(4)                     .     2_556                 no 
 H33     H63        2.401(5)                     .     2_456                 no 
 H41     O1         2.911(2)                     .       .                   no 
 H41     O61        2.465(3)                     .       .                   no 
 H41     H301       2.372(3)                     .       .                   no 
 H43     O3         2.534(5)                     .       .                   no 
 H43     O21        2.310(5)                     .     1_565                 no 
 H43     C51        3.008(5)                     .     1_565                 no 
 H43     O6         2.539(5)                     .     2_456                 no 
 H43     H63        2.168(6)                     .     2_456                 no 
 H51     O4         2.781(3)                     .     1_545                 no 
 H51     O31        2.639(3)                     .     2_547                 no 
 H51     H301       2.329(3)                     .     2_547                 no 
 H61     O61        2.508(4)                     .       .                   no 
 H61     H23        2.443(4)                     .     1_556                 no 
 H61     H601       2.281(5)                     .       .                   no 
 H62     H12        2.207(4)                     .     1_556                 no 
 H62     O6         2.505(4)                     .     2_447                 no 
 H62     O31        2.835(4)                     .     2_547                 no 
 H62     H63        2.497(5)                     .     2_447                 no 
 H63     O5         2.675(4)                     .       .                   no 
 H63     O3         1.921(4)                     .     2_446                 no 
 H63     O4         2.910(4)                     .     2_446                 no 
 H63     C3         3.017(4)                     .     2_446                 no 
 H63     H33        2.401(5)                     .     2_446                 no 
 H63     H43        2.168(6)                     .     2_446                 no 
 H63     H62        2.497(5)                     .     2_457                 no 
 H101    O1         2.437(3)                     .       .                   no 
 H101    O2         1.851(3)                     .       .                   no 
 H101    C1         2.940(3)                     .       .                   no 
 H101    C2         2.832(3)                     .       .                   no 
 H101    H23        2.277(4)                     .       .                   no 
 H101    H401       2.312(4)                     .     1_554                 no 
 H101    H11        2.473(4)                     .     2_556                 no 
 H101    H31        2.528(4)                     .     2_556                 no 
 H301    O1         2.506(2)                     .       .                   no 
 H301    H41        2.372(3)                     .       .                   no 
 H301    O41        1.908(3)                     .     2_557                 no 
 H301    C41        2.842(3)                     .     2_557                 no 
 H301    C51        2.859(3)                     .     2_557                 no 
 H301    H51        2.329(3)                     .     2_557                 no 
 H301    H401       2.191(4)                     .     2_557                 no 
 H401    O11        1.760(3)                     .     1_556                 no 
 H401    C11        2.642(3)                     .     1_556                 no 
 H401    H101       2.312(4)                     .     1_556                 no 
 H401    H3         2.595(3)                     .     2_547                 no 
 H401    H301       2.191(4)                     .     2_547                 no 
 H601    O5         1.894(3)                     .       .                   no 
 H601    O21        2.641(3)                     .       .                   no 
 H601    C1         2.773(3)                     .       .                   no 
 H601    C5         2.589(4)                     .       .                   no 
 H601    C6         2.803(4)                     .       .                   no 
 H601    H23        2.525(3)                     .     1_556                 no 
 H601    H61        2.281(5)                     .       .                   no 
 H611    O4         2.558(4)                     .     1_545                 no 
 H611    H2         2.493(4)                     .     2_446                 no 

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O2      H23     O61       0.972(3)   1.892(3)   2.855(2)   170.3(3)   1_554 yes 
O3      H33     O31       0.959(4)   1.908(4) 2.8618(19)   172.8(3)   2_556 yes 
O4      H43     O3        0.912(4)   2.534(5)   2.879(2)   103.0(3)     .   yes 
O4      H43     O21       0.912(4)   2.310(5)   2.838(2)   116.6(4)   1_565 yes 
O4      H43     O6        0.912(4)   2.539(5)   3.373(2)   152.1(5)   2_456 yes 
O6      H63     O3        0.956(4)   1.921(4)   2.849(2)   162.8(3)   2_446 yes 
O11     H101    O2        0.974(3)   1.851(3)   2.781(2)   158.5(3)     .   yes 
O31     H301    O41       0.969(3)   1.908(3)   2.864(2)   168.5(2)   2_557 yes 
O41     H401    O11       0.976(3)   1.760(3) 2.7157(18)   165.5(3)   1_556 yes 
O61     H601    O5        0.972(3)   1.894(3) 2.8498(19)   167.0(3)     .   yes 
C1      H1      O6        1.102(3)   2.268(3) 3.3469(18) 165.81(19)   2_446 yes 
C3      H3      O11       1.098(2)   2.455(3) 3.5153(17)   162.1(2)   2_556 yes 
C11     H12     O6        1.095(3)   2.436(3) 3.4673(18) 156.49(18)   2_446 yes 
C31     H31     O2        1.102(3)   2.406(3) 3.4597(18) 159.43(19)   2_546 yes 
C41     H41     O61       1.097(3)   2.465(3) 2.9363(18) 104.35(16)     .   yes 
C6      H61     O61       1.091(4)   2.508(4)   3.311(2)   129.5(2)     .   yes 
C61     H62     O6        1.087(3)   2.505(4) 3.2202(19)   122.3(2)   2_447 yes 
C61     H611    O4        1.092(4)   2.558(4)   3.306(2)   124.8(2)   1_545 yes 

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
