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

_audit_creation_method                   'Jana2000 Version : 22/12/2005'


# 1. PROCESSING SUMMARY (IUCr Office Use 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_paper_category                  ?
_journal_techeditor_notes               
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'Acta Crystallographica Section C'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

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

# 2. SUBMISSION DETAILS

_publ_contact_author_name                'Alla Arakcheeva'
_publ_contact_author_address            
; Institut de Mineralogie et Geochimie,
 Universite de Lausanne, 
 CH-1015 Lausanne, Switzerland
;
_publ_contact_author_email               'Alla.Araktcheeva@unil.ch'
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section C'
_publ_requested_category                 ?

_publ_contact_letter                    
; ?
;

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title                     
; ?
;
_publ_section_title_footnote            
; ?
;
loop_
 _publ_author_name                                               
 _publ_author_address                                        
 'Alla Arakcheeva'            
; Institut de Mineralogie et Geochimie,
 Universite de Lausanne, 
 CH-1015 Lausanne, Switzerland      
;                                  
 'Philip Pattison'              
; Swiss-Norwegian Beamline,
 ESRF, BP-220, F-38043
 Grenoble Cedex, France     
;                                    
 'Nicolas Meisser'       
; Mineralogical Museum, Lausanne University,
 UNIL-Dorigny, CH-1015 Lausanne,
 Switzerland     
;                                  
 'Gervais Chapuis'           
; Laboratoire de Cristallographie, 
Ecole Polytechnique Federale de Lausanne,
CH-1015  Lausanne, Switzerland     
;                             
 'Philippe Thelin'              
; Institut de Mineralogie et Geochimie,
 Universite de Lausanne,
 CH-1015 Lausanne, Switzerland      
;                                    
 'Igor Pekov'           
; Geological Faculty of Moscow State University,
 Vorobiovi Gori, Moscow, 1119992 Russia     
;

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

# 4. TEXT

_publ_section_synopsis                  
; ?
;
_publ_section_abstract                  
; ?
;
_publ_section_comment                   
; ?
;
_publ_section_introduction              
; ?
;
_publ_section_experimental              
; ?
;
_publ_section_exptl_prep                
; ?
;
_publ_section_exptl_refinement          
; ?
;
_publ_section_exptl_solution            
; ?
;
_publ_section_discussion                
; ?
;
_publ_section_acknowledgements          
; ?
;
_publ_section_references                
;
Petricek, V., Dusek, M. & Palatinus L. (2000). Jana2000.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.
 
# use this reference if Diamond ver. 2 was used for visualization
Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
Crystal Impact GbR, Bonn, Germany.

# use this reference if Diamond ver. 3 was used for visualization
in preparation

# use this reference if SIR97 was used for solving of the structure
Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
SIR97. A Package for Crystal Structure Solution by Direct Methods
and Refinement, Bari, Rome, Italy.

# use this reference if bond valences were calculated
Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

# use this reference if Xshape wase used for crystal shape refinement
Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.
;
_publ_section_figure_captions           
; ?
;
_publ_section_table_legends             
; ?
;

#=======================================================================
data_(I)
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic               
; sodium carbonate
;
_chemical_name_common                    Natrite
_chemical_formula_moiety                 'C2 Na3.919 O6'
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'C2 Na3.919 O6'
_chemical_formula_weight                 210.1          
_chemical_melting_point                  ?
_chemical_compound_source                
'mineral from Mt. Koashva, Khibiny, Kola Peninsula, Russia'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_space_group_ssg_name                    'C2/m(\a0\g)0s'
loop_
 _space_group_symop_ssg_id                                   
 _space_group_symop_ssg_operation_algebraic                  
 1   x1,x2,x3,x4
 2   -x1,x2,-x3,1/2-x4
 3   -x1,-x2,-x3,-x4
 4   x1,-x2,x3,1/2+x4
 5   1/2+x1,1/2+x2,x3,x4
 6   1/2-x1,1/2+x2,-x3,1/2-x4
 7   1/2-x1,1/2-x2,-x3,-x4
 8   1/2+x1,1/2-x2,x3,1/2+x4
_cell_length_a                           8.825(2)       
_cell_length_b                           5.194(3)       
_cell_length_c                           5.953(2)       
_cell_angle_alpha                        90             
_cell_angle_beta                         101.83(3)      
_cell_angle_gamma                        90             
_cell_volume                             267.08(18)     
_cell_modulation_dimension               1              
loop_
 _cell_wave_vector_seq_id                                    
 _cell_wave_vector_x                                         
 _cell_wave_vector_y                                         
 _cell_wave_vector_z                                         
 1   0.17951   0.00000   0.31905
_cell_formula_units_Z                    2

_cell_measurement_reflns_used            14879
_cell_measurement_theta_min              2.54
_cell_measurement_theta_max              35.90
_cell_measurement_temperature            120
_cell_special_details                   
; ?
;

_exptl_crystal_density_diffrn            2.6118         
_exptl_crystal_density_meas              none              
_exptl_crystal_density_method            none              
_exptl_crystal_F_000                     206            

_exptl_absorpt_coefficient_mu            0.484          
_exptl_crystal_description               Irregular
_exptl_crystal_size_max                  0.07
_exptl_crystal_size_mid                  0.05
_exptl_crystal_size_min                  0.03
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    colorless
_exptl_absorpt_correction_type           refdelf
_exptl_absorpt_process_details           'SADABS'
_exptl_absorpt_correction_T_min          1.000          
_exptl_absorpt_correction_T_max          1.000          

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

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              120            
_diffrn_radiation_type                   synchrotron
_diffrn_radiation_wavelength             0.71
_diffrn_radiation_source                 synchrotron
_diffrn_radiation_monochromator          Si(111)
_diffrn_measurement_device_type          'Oxford Diffraction KM6'
_diffrn_detector_area_resol_mean         
'165mm diameter CCD area detector'
_diffrn_measurement_method               'CCD area detector'

_diffrn_reflns_number                    14879          
_diffrn_reflns_theta_min                 2.54           
_diffrn_reflns_theta_max                 35.90          
_diffrn_reflns_theta_full                27.92          
_diffrn_measured_fraction_theta_max      ?
_diffrn_measured_fraction_theta_full     0.95           
_diffrn_reflns_av_R_equivalents          0.0916         
_diffrn_reflns_av_sigmaI/netI            0.0302         
_diffrn_reflns_limit_h_min               -12            
_diffrn_reflns_limit_h_max               12             
_diffrn_reflns_limit_k_min               -8             
_diffrn_reflns_limit_k_max               8              
_diffrn_reflns_limit_l_min               -9             
_diffrn_reflns_limit_l_max               9              
_diffrn_reflns_limit_index_m_1_min       -3             
_diffrn_reflns_limit_index_m_1_max       3              
_diffrn_reflns_reduction_process         
'CrysAlis program (Oxford Diffraction 2002)'

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

# 8. REFINEMENT DATA

_refine_special_details                 
; ?
;

_reflns_number_total                     3586           
_reflns_number_gt                        1749           
_reflns_threshold_expression             'I>3σ(I)'     

_refine_ls_structure_factor_coef         F              
_refine_ls_R_factor_gt                   0.0600         
_refine_ls_wR_factor_gt                  0.0666         
_refine_ls_R_factor_all                  0.1055         
_refine_ls_wR_factor_ref                 0.0716         
_refine_ls_goodness_of_fit_ref           2.43           
_refine_ls_goodness_of_fit_gt            3.35           
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 3586           
_refine_ls_number_parameters             223            
_refine_ls_number_restraints             none
_refine_ls_number_constraints            none
_refine_ls_weighting_scheme              sigma          
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0006         
_refine_ls_shift/su_mean                 0.0001         
_refine_diff_density_max                 1.025              
_refine_diff_density_min                 -0.866              
_refine_ls_extinction_method             none
_refine_ls_extinction_coef               none

loop_
 _atom_type_symbol                                           
 _atom_type_scat_dispersion_real                             
 _atom_type_scat_dispersion_imag                             
 _atom_type_scat_source                                      
 _atom_type_scat_versus_stol_list                            
 Na   0.037   0.026
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
;
 stol     0.00    0.05    0.10    0.15    0.20    0.25    0.30    0.35    0.40  
  f     11.000  10.568   9.760   9.027   8.335   7.618   6.881   6.156   5.471  
 stol     0.45    0.50    0.55    0.60    0.65    0.70    0.75    0.80    0.85  
  f      4.848   4.293   3.811   3.398   3.048   2.754   2.509   2.305   2.137  
 stol     0.90    0.95    1.00    1.05    1.10    1.15    1.20    1.25    1.30  
  f      1.997   1.881   1.784   1.703   1.634   1.575   1.524   1.479   1.438  
 stol     1.35    1.40    1.45    1.50    1.55    1.60    1.65    1.70    1.75  
  f      1.401   1.367   1.334   1.304   1.275   1.247   1.219   1.191   1.164  
;
 C    0.003   0.002
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
;
 stol     0.00    0.05    0.10    0.15    0.20    0.25    0.30    0.35    0.40  
  f      6.000   5.749   5.107   4.311   3.560   2.949   2.494   2.171   1.948  
 stol     0.45    0.50    0.55    0.60    0.65    0.70    0.75    0.80    0.85  
  f      1.794   1.685   1.603   1.537   1.479   1.426   1.374   1.322   1.271  
 stol     0.90    0.95    1.00    1.05    1.10    1.15    1.20    1.25    1.30  
  f      1.219   1.166   1.114   1.063   1.012   0.962   0.914   0.867   0.822  
 stol     1.35    1.40    1.45    1.50    1.55    1.60    1.65    1.70    1.75  
  f      0.778   0.736   0.697   0.659   0.622   0.588   0.556   0.525   0.495  
;
 O    0.011   0.006
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
;
 stol     0.00    0.05    0.10    0.15    0.20    0.25    0.30    0.35    0.40  
  f      8.000   7.798   7.245   6.472   5.623   4.808   4.089   3.489   3.006  
 stol     0.45    0.50    0.55    0.60    0.65    0.70    0.75    0.80    0.85  
  f      2.629   2.338   2.115   1.946   1.816   1.714   1.635   1.568   1.512  
 stol     0.90    0.95    1.00    1.05    1.10    1.15    1.20    1.25    1.30  
  f      1.463   1.419   1.377   1.337   1.298   1.259   1.221   1.183   1.145  
 stol     1.35    1.40    1.45    1.50    1.55    1.60    1.65    1.70    1.75  
  f      1.107   1.070   1.033   0.997   0.961   0.926   0.891   0.857   0.824  
;

_computing_data_collection               
'CrysAlis program (Oxford Diffraction 2002)'
_computing_cell_refinement               
'CrysAlis program (Oxford Diffraction 2002)'
_computing_data_reduction                
'CrysAlis program (Oxford Diffraction 2002)'
_computing_structure_solution            
'(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement         
 '(Jana2000; Petricek and Dusek, 2000)'
_computing_molecular_graphics            ?
_computing_publication_material         
 '(Jana2000; Petricek and Dusek, 2000)'

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label                                            
 _atom_site_type_symbol                                      
 _atom_site_fract_x                                          
 _atom_site_fract_y                                          
 _atom_site_fract_z                                          
 _atom_site_adp_type                                         
 _atom_site_U_iso_or_equiv                                   
 _atom_site_symmetry_multiplicity                            
 _atom_site_occupancy                                        
 _atom_site_calc_flag                                        
 _atom_site_refinement_flags                                 
 _atom_site_disorder_assembly                                
 _atom_site_disorder_group                                   
  Na1 Na 0 0 0 Uani 0.0117(3) 2 0.976(4) d . . .
  Na2 Na 0 0 0.5 Uani 0.0117(8) 2 0.987(4) d . . .
  Na3 Na 0.17101(6) 0.5 0.74766(10) Uani 0.0155(2) 4 0.977(3) d . . .
  C C 0.16446(13) 0.5 0.2492(2) Uani 0.0103(3) 4 1 d . . .
  O1 O 0.10211(9) 0.29314(14) 0.28695(13) Uani 0.0186(3) 8 1 d . . .
  O2 O 0.28945(11) 0.5 0.17451(17) Uani 0.0159(3) 4 1 d . . .



loop_
 _atom_site_Fourier_wave_vector_seq_id                       
 _atom_site_Fourier_wave_vector_x                            
 _atom_site_Fourier_wave_vector_y                            
 _atom_site_Fourier_wave_vector_z                            
 1   0.17951   0.00000   0.31905
 2   0.35902   0.00000   0.63810
 3   0.53853   0.00000   0.95715
 4   0.71804   0.00000   1.27620
 5   0.89755   0.00000   1.59525
 6   1.07706   0.00000   1.91430


loop_
 _atom_site_occ_Fourier_atom_site_label                      
 _atom_site_occ_Fourier_wave_vector_seq_id                   
 _atom_site_occ_Fourier_param_cos                            
 _atom_site_occ_Fourier_param_sin                            
 Na1    1   0                   0
 Na1    2  -0.007(4)            0
 Na2    1   0                   0
 Na2    2  -0.009(4)            0
 Na3    1   0                   0
 Na3    2  -0.002(3)           -0.001(3)


loop_
 _atom_site_displace_Fourier_atom_site_label                 
 _atom_site_displace_Fourier_axis                            
 _atom_site_displace_Fourier_wave_vector_seq_id              
 _atom_site_displace_Fourier_param_cos                       
 _atom_site_displace_Fourier_param_sin                       
 Na1  x  1     0                0
 Na1  y  1     0                0.0614(2)
 Na1  z  1     0                0
 Na1  x  2     0                0.00184(15)
 Na1  y  2     0                0
 Na1  z  2     0                0.0007(2)
 Na1  x  3     0                0
 Na1  y  3     0               -0.0078(4)
 Na1  z  3     0                0
 Na1  x  4     0               -0.0039(12)
 Na1  y  4     0                0
 Na1  z  4     0               -0.0063(17)
 Na1  x  5     0                0
 Na1  y  5     0                0.0037(14)
 Na1  z  5     0                0
 Na2  x  1     0                0
 Na2  y  1     0                0.0686(2)
 Na2  z  1     0                0
 Na2  x  2     0                0.00099(15)
 Na2  y  2     0                0
 Na2  z  2     0               -0.0019(2)
 Na2  x  3     0                0
 Na2  y  3     0                0.0064(4)
 Na2  z  3     0                0
 Na2  x  4     0                0.0012(13)
 Na2  y  4     0                0
 Na2  z  4     0                0.000(2)
 Na2  x  5     0                0
 Na2  y  5     0                0.0010(13)
 Na2  z  5     0                0
 Na2  x  6     0                0.003(5)
 Na2  y  6     0                0
 Na2  z  6     0                0.007(8)
 Na3  x  1     0                0
 Na3  y  1    -0.00465(17)      0.07254(17)
 Na3  z  1     0                0
 Na3  x  2     0.00116(12)     -0.00130(11)
 Na3  y  2     0                0
 Na3  z  2     0.00428(18)     -0.00097(19)
 Na3  x  3     0                0
 Na3  y  3    -0.0052(3)        0.0023(3)
 Na3  z  3     0                0
 Na3  x  4     0.0004(6)        0.0036(7)
 Na3  y  4     0                0
 Na3  z  4    -0.0014(9)        0.0004(10)
 Na3  x  5     0                0
 Na3  y  5    -0.0021(9)        0.0043(9)
 Na3  z  5     0                0
 C    x  1     0                0
 C    y  1    -0.0010(4)        0.0634(3)
 C    z  1     0                0
 C    x  2     0.0006(2)        0.0006(2)
 C    y  2     0                0
 C    z  2    -0.0002(3)       -0.0017(3)
 C    x  3     0                0
 C    y  3     0.0077(5)        0.0009(5)
 C    z  3     0                0
 O1   x  1    -0.01862(13)     -0.02910(13)
 O1   y  1     0.0032(2)        0.0808(2)
 O1   z  1    -0.03761(19)     -0.02322(18)
 O1   x  2     0.00053(12)      0.00072(13)
 O1   y  2    -0.0006(2)        0.0018(2)
 O1   z  2    -0.0021(2)       -0.0014(2)
 O1   x  3    -0.00814(19)      0.0025(2)
 O1   y  3     0.0123(4)       -0.0006(4)
 O1   z  3    -0.0041(3)        0.0031(3)
 O2   x  1     0                0
 O2   y  1    -0.0093(3)        0.0241(3)
 O2   z  1     0                0
 O2   x  2     0.00217(17)      0.00063(17)
 O2   y  2     0                0
 O2   z  2    -0.0001(3)       -0.0028(3)
 O2   x  3     0                0
 O2   y  3    -0.0046(5)        0.0037(5)
 O2   z  3     0                0


loop_
 _atom_site_U_Fourier_atom_site_label                        
 _atom_site_U_Fourier_tens_elem                              
 _atom_site_U_Fourier_wave_vector_seq_id                     
 _atom_site_U_Fourier_param_cos                              
 _atom_site_U_Fourier_param_sin                              
 Na1  U11  1     0              0
 Na1  U22  1     0              0
 Na1  U33  1     0              0
 Na1  U12  1     0.0008(4)      0
 Na1  U13  1     0              0
 Na1  U23  1    -0.0009(4)      0
 Na1  U11  2    -0.0021(7)      0
 Na1  U22  2     0.0017(10)     0
 Na1  U33  2    -0.0011(6)      0
 Na1  U12  2     0              0
 Na1  U13  2    -0.0003(5)      0
 Na1  U23  2     0              0
 Na1  U11  3     0              0
 Na1  U22  3     0              0
 Na1  U33  3     0              0
 Na1  U12  3     0.0007(15)     0
 Na1  U13  3     0              0
 Na1  U23  3     0.0025(15)     0
 Na2  U11  1     0              0
 Na2  U22  1     0              0
 Na2  U33  1     0              0
 Na2  U12  1     0.0008(5)      0
 Na2  U13  1     0              0
 Na2  U23  1    -0.0003(5)      0
 Na2  U11  2    -0.0029(8)      0
 Na2  U22  2     0.0024(8)      0
 Na2  U33  2     0.0000(7)      0
 Na2  U12  2     0              0
 Na2  U13  2    -0.0006(6)      0
 Na2  U23  2     0              0
 Na2  U11  3     0              0
 Na2  U22  3     0              0
 Na2  U33  3     0              0
 Na2  U12  3     0.0003(14)     0
 Na2  U13  3     0              0
 Na2  U23  3     0.0003(14)     0
 Na3  U11  1     0              0
 Na3  U22  1     0              0
 Na3  U33  1     0              0
 Na3  U12  1     0.0020(4)     -0.0009(3)
 Na3  U13  1     0              0
 Na3  U23  1    -0.0005(4)     -0.0007(3)
 Na3  U11  2    -0.0008(5)      0.0016(6)
 Na3  U22  2     0.0039(7)      0.0015(6)
 Na3  U33  2     0.0004(5)     -0.0002(5)
 Na3  U12  2     0              0
 Na3  U13  2     0.0006(4)      0.0001(4)
 Na3  U23  2     0              0
 Na3  U11  3     0              0
 Na3  U22  3     0              0
 Na3  U33  3     0              0
 Na3  U12  3     0.0007(10)    -0.0030(9)
 Na3  U13  3     0              0
 Na3  U23  3     0.0019(11)    -0.0015(9)
 C    U11  1     0              0
 C    U22  1     0              0
 C    U33  1     0              0
 C    U12  1     0.0011(7)     -0.0001(6)
 C    U13  1     0              0
 C    U23  1     0.0009(6)      0.0006(6)
 C    U11  2     0.0002(11)     0.0015(11)
 C    U22  2     0.0013(10)    -0.0015(10)
 C    U33  2    -0.0003(9)      0.0006(9)
 C    U12  2     0              0
 C    U13  2    -0.0006(7)      0.0004(8)
 C    U23  2     0              0
 O1   U11  1    -0.0031(6)     -0.0020(6)
 O1   U22  1     0.0017(7)      0.0016(5)
 O1   U33  1     0.0005(5)      0.0002(5)
 O1   U12  1     0.0013(5)     -0.0012(4)
 O1   U13  1     0.0002(4)     -0.0018(4)
 O1   U23  1    -0.0003(4)      0.0006(4)
 O1   U11  2     0.0008(6)     -0.0048(7)
 O1   U22  2     0.0046(7)     -0.0048(7)
 O1   U33  2    -0.0004(6)     -0.0006(6)
 O1   U12  2    -0.0028(5)      0.0033(6)
 O1   U13  2    -0.0007(5)     -0.0020(5)
 O1   U23  2    -0.0012(5)      0.0014(5)
 O1   U11  3    -0.0012(8)      0.0020(7)
 O1   U22  3     0.0029(7)     -0.0043(8)
 O1   U33  3    -0.0010(7)     -0.0009(7)
 O1   U12  3    -0.0004(6)     -0.0017(6)
 O1   U13  3    -0.0015(6)      0.0000(6)
 O1   U23  3     0.0012(6)      0.0000(6)
 O1   U11  4     0.0009(14)     0.0024(14)
 O1   U22  4     0.0018(10)    -0.0049(11)
 O1   U33  4     0.0007(12)     0.0030(12)
 O1   U12  4     0.0015(9)      0.0015(9)
 O1   U13  4    -0.0023(10)    -0.0014(10)
 O1   U23  4     0.0024(9)     -0.0013(9)
 O2   U11  1     0              0
 O2   U22  1     0              0
 O2   U33  1     0              0
 O2   U12  1    -0.0002(5)      0.0034(5)
 O2   U13  1     0              0
 O2   U23  1     0.0001(5)      0.0027(5)
 O2   U11  2    -0.0015(8)     -0.0024(8)
 O2   U22  2     0.0014(7)     -0.0018(7)
 O2   U33  2     0.0005(8)     -0.0003(7)
 O2   U12  2     0              0
 O2   U13  2    -0.0007(6)     -0.0018(6)
 O2   U23  2     0              0
 O2   U11  3     0              0
 O2   U22  3     0              0
 O2   U33  3     0              0
 O2   U12  3    -0.0006(7)      0.0011(7)
 O2   U13  3     0              0
 O2   U23  3     0.0001(8)      0.0021(7)
 O2   U11  4     0.000(6)      -0.006(5)
 O2   U22  4    -0.004(3)       0.000(3)
 O2   U33  4     0.003(5)       0.004(5)
 O2   U12  4     0              0
 O2   U13  4     0.002(4)       0.006(4)
 O2   U23  4     0              0

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

# 10. MOLECULAR GEOMETRY

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_av                                      
 _geom_bond_distance_min                                     
 _geom_bond_distance_max                                     
 _geom_bond_publ_flag                                        
Na1 O1 . . 2.350(7) 2.284(7) 2.441(10) yes
Na1 O1 . 3_555 2.350(7) 2.284(7) 2.441(10) yes
Na1 O1 . 2_555 2.351(7) 2.284(7) 2.441(10) yes
Na1 O1 . 4_555 2.351(7) 2.284(7) 2.441(10) yes
Na1 O2 . 5_445 2.312(7) 2.284(6) 2.346(3) yes
Na1 O2 . 7_555 2.312(7) 2.284(6) 2.346(3) yes
Na2 O1 . . 2.30(2) 2.26(3) 2.33(3) yes
Na2 O1 . 3_556 2.30(2) 2.26(3) 2.33(3) yes
Na2 O1 . 2_556 2.30(2) 2.26(3) 2.33(3) yes
Na2 O1 . 4_555 2.30(2) 2.26(3) 2.33(3) yes
Na2 O2 . 5_445 2.41(3) 2.35(5) 2.46(4) yes
Na2 O2 . 7_556 2.41(3) 2.35(5) 2.46(4) yes
Na3 O1 . . 2.908(8) 2.585(8) 3.220(8) yes
Na3 O1 . 3_566 2.617(8) 2.353(8) 2.940(8) yes
Na3 O1 . 7_556 2.566(8) 2.333(8) 2.866(8) yes
Na3 O1 . 2_556 2.612(8) 2.353(8) 2.940(8) yes
Na3 O1 . 6_556 2.568(8) 2.333(8) 2.866(8) yes
Na3 O1 . 4_565 2.903(8) 2.585(8) 3.220(8) yes
Na3 O2 . 1_556 2.551(7) 2.509(7) 2.606(7) yes
Na3 O2 . 7_556 2.652(8) 2.387(8) 2.928(8) yes
Na3 O2 . 7_566 2.647(8) 2.387(8) 2.928(8) yes
C O1 . . 1.278(6) 1.252(6) 1.297(6) yes
C O1 . 7_556 3.454(5) 3.087(5) 3.806(5) yes
C O1 . 6_556 3.460(5) 3.087(5) 3.806(5) yes
C O1 . 4_565 1.278(6) 1.252(6) 1.297(6) yes
C O2 . . 1.280(3) 1.274(3) 1.291(3) yes


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_av                                              
 _geom_angle_min                                             
 _geom_angle_max                                             
 _geom_angle_publ_flag                                       
O1 Na1 O1 . . 3_555 176.4(3) 171.9(3) 180 yes
O1 Na1 O1 . . 2_555 98.0(2) 95.1(3) 99.7(3) yes
O1 Na1 O1 . . 4_555 82.2(2) 79.9(3) 83.9(4) yes
O1 Na1 O2 . . 5_445 84.1(3) 81.1(3) 86.8(4) yes
O1 Na1 O2 . . 7_555 95.9(3) 88.2(2) 106.3(3) yes
O1 Na1 O1 3_555 . . 176.4(3) 171.9(3) 180 yes
O1 Na1 O1 3_555 . 2_555 82.2(2) 79.9(3) 83.9(4) yes
O1 Na1 O1 3_555 . 4_555 98.0(2) 95.1(3) 99.7(3) yes
O1 Na1 O2 3_555 . 5_445 95.9(3) 88.2(2) 106.3(3) yes
O1 Na1 O2 3_555 . 7_555 84.1(3) 81.1(3) 86.8(4) yes
O1 Na1 O1 2_555 . . 98.0(2) 95.1(3) 99.7(3) yes
O1 Na1 O1 2_555 . 3_555 82.2(2) 79.9(3) 83.9(4) yes
O1 Na1 O1 2_555 . 4_555 176.4(3) 171.9(3) 180 yes
O1 Na1 O2 2_555 . 5_445 95.9(3) 88.2(2) 106.3(3) yes
O1 Na1 O2 2_555 . 7_555 84.1(3) 81.1(3) 86.8(4) yes
O1 Na1 O1 4_555 . . 82.2(2) 79.9(3) 83.9(4) yes
O1 Na1 O1 4_555 . 3_555 98.0(2) 95.1(3) 99.7(3) yes
O1 Na1 O1 4_555 . 2_555 176.4(3) 171.9(3) 180 yes
O1 Na1 O2 4_555 . 5_445 84.1(3) 81.1(3) 86.8(4) yes
O1 Na1 O2 4_555 . 7_555 95.9(3) 88.2(2) 106.3(3) yes
O2 Na1 O2 5_445 . 7_555 174.4(3) 166.5(5) 180 yes
O2 Na1 O2 7_555 . 5_445 174.4(3) 166.5(5) 180 yes
O1 Na2 O1 . . 5_445 117.5(9) 107.9(15) 128.5(18) yes
O1 Na2 O1 . . 3_556 169.2(13) 164(2) 180 yes
O1 Na2 O1 . . 7_556 62.5(6) 56.2(10) 68.0(3) yes
O1 Na2 O1 . . 2_556 96.6(3) 93.9(2) 99.9(3) yes
O1 Na2 O1 . . 6_546 86.0(9) 75.4(6) 96.4(6) yes
O1 Na2 O1 . . 4_555 84.5(11) 83.1(8) 86(2) yes
O1 Na2 O1 . . 8_455 94.1(6) 85.0(9) 102.3(5) yes
O1 Na2 O2 . . 5_445 83.2(8) 78.5(15) 87.7(15) yes
O1 Na2 O2 . . 7_556 97.2(9) 85.0(15) 109.3(4) yes
O1 Na2 O1 3_556 . . 169.2(13) 164(2) 180 yes
O1 Na2 O1 3_556 . 5_445 62.4(6) 56.2(10) 68.0(3) yes
O1 Na2 O1 3_556 . 7_556 117.7(9) 107.9(15) 128.5(18) yes
O1 Na2 O1 3_556 . 2_556 84.4(11) 83.1(8) 86(2) yes
O1 Na2 O1 3_556 . 6_546 94.2(6) 85.0(9) 102.2(5) yes
O1 Na2 O1 3_556 . 4_555 96.7(3) 93.9(2) 99.9(3) yes
O1 Na2 O1 3_556 . 8_455 85.8(9) 75.4(6) 96.4(7) yes
O1 Na2 O2 3_556 . 5_445 97.0(9) 85.0(15) 109.3(4) yes
O1 Na2 O2 3_556 . 7_556 83.2(8) 78.5(15) 87.7(15) yes
O1 Na2 O1 2_556 . . 96.6(3) 93.9(2) 99.9(3) yes
O1 Na2 O1 2_556 . 5_445 86.1(9) 75.4(6) 96.4(7) yes
O1 Na2 O1 2_556 . 3_556 84.4(11) 83.1(8) 86(2) yes
O1 Na2 O1 2_556 . 7_556 94.0(6) 85.0(9) 102.2(5) yes
O1 Na2 O1 2_556 . 6_546 117.5(9) 107.9(15) 128.5(18) yes
O1 Na2 O1 2_556 . 4_555 169.2(13) 164(2) 180 yes
O1 Na2 O1 2_556 . 8_455 62.5(6) 56.2(10) 68.0(3) yes
O1 Na2 O2 2_556 . 5_445 97.2(9) 85.0(15) 109.3(4) yes
O1 Na2 O2 2_556 . 7_556 83.2(8) 78.5(15) 87.7(15) yes
O1 Na2 O1 4_555 . . 84.5(11) 83.1(8) 86(2) yes
O1 Na2 O1 4_555 . 5_445 94.2(6) 85.0(9) 102.3(5) yes
O1 Na2 O1 4_555 . 3_556 96.7(3) 93.9(2) 99.9(3) yes
O1 Na2 O1 4_555 . 7_556 85.9(9) 75.4(6) 96.4(6) yes
O1 Na2 O1 4_555 . 2_556 169.2(13) 164(2) 180 yes
O1 Na2 O1 4_555 . 6_546 62.4(6) 56.2(10) 68.0(3) yes
O1 Na2 O1 4_555 . 8_455 117.7(9) 107.9(15) 128.5(18) yes
O1 Na2 O2 4_555 . 5_445 83.2(8) 78.5(15) 87.7(15) yes
O1 Na2 O2 4_555 . 7_556 96.9(9) 85.0(15) 109.3(4) yes
O2 Na2 O2 5_445 . 7_556 169.8(3) 167.2(4) 180 yes
O2 Na2 O2 7_556 . 5_445 169.8(3) 167.2(4) 180 yes
O1 Na3 O1 . . 1_556 135.0(3) 130.0(2) 139.8(3) yes
O1 Na3 O1 . . 3_566 94.0(2) 82.6(2) 105.4(3) yes
O1 Na3 O1 . . 7_556 73.4(2) 70.9(2) 76.3(2) yes
O1 Na3 O1 . . 2_556 76.7(2) 68.64(18) 84.8(2) yes
O1 Na3 O1 . . 6_556 99.2(3) 91.0(3) 106.3(3) yes
O1 Na3 O1 . . 4_565 43.91(16) 42.69(16) 44.72(16) yes
O1 Na3 O1 . . 4_566 157.8(3) 147.8(3) 168.3(3) yes
O1 Na3 O2 . . 1_556 155.2(3) 149.6(3) 163.4(3) yes
O1 Na3 O2 . . 7_556 78.4(2) 71.41(19) 84.6(2) yes
O1 Na3 O2 . . 7_566 121.5(3) 114.4(3) 127.0(3) yes
O1 Na3 O1 3_566 . . 94.0(2) 82.6(2) 105.4(3) yes
O1 Na3 O1 3_566 . 1_556 82.0(2) 69.9(2) 92.6(2) yes
O1 Na3 O1 3_566 . 7_556 163.7(3) 154.3(3) 171.8(4) yes
O1 Na3 O1 3_566 . 2_556 49.15(19) 48.42(19) 50.17(19) yes
O1 Na3 O1 3_566 . 6_556 118.4(3) 113.4(3) 122.9(3) yes
O1 Na3 O1 3_566 . 4_565 76.8(2) 68.64(18) 84.8(2) yes
O1 Na3 O1 3_566 . 4_566 67.5(2) 64.6(2) 70.5(2) yes
O1 Na3 O2 3_566 . 1_556 104.9(3) 98.2(3) 113.0(3) yes
O1 Na3 O2 3_566 . 7_556 120.1(3) 115.5(3) 124.6(3) yes
O1 Na3 O2 3_566 . 7_566 72.4(2) 70.16(19) 74.7(2) yes
O1 Na3 O1 7_556 . . 73.4(2) 70.9(2) 76.3(2) yes
O1 Na3 O1 7_556 . 1_556 100.3(2) 94.4(2) 106.2(3) yes
O1 Na3 O1 7_556 . 3_566 163.7(3) 154.3(3) 171.8(4) yes
O1 Na3 O1 7_556 . 2_556 118.3(3) 113.4(3) 122.9(3) yes
O1 Na3 O1 7_556 . 6_556 73.7(2) 71.8(2) 75.4(2) yes
O1 Na3 O1 7_556 . 4_565 99.0(3) 91.0(3) 106.3(3) yes
O1 Na3 O1 7_556 . 4_566 122.1(2) 115.4(2) 128.4(3) yes
O1 Na3 O2 7_556 . 1_556 85.1(2) 81.6(2) 89.4(2) yes
O1 Na3 O2 7_556 . 7_556 49.70(17) 47.95(17) 51.66(17) yes
O1 Na3 O2 7_556 . 7_566 121.5(3) 117.4(3) 126.4(3) yes
O1 Na3 O1 2_556 . . 76.7(2) 68.64(18) 84.8(2) yes
O1 Na3 O1 2_556 . 1_556 67.5(2) 64.6(2) 70.5(2) yes
O1 Na3 O1 2_556 . 3_566 49.15(19) 48.42(19) 50.17(19) yes
O1 Na3 O1 2_556 . 7_556 118.3(3) 113.4(3) 122.9(3) yes
O1 Na3 O1 2_556 . 6_556 163.9(3) 154.3(3) 171.8(4) yes
O1 Na3 O1 2_556 . 4_565 94.1(2) 82.6(2) 105.4(3) yes
O1 Na3 O1 2_556 . 4_566 81.9(2) 69.9(2) 92.6(2) yes
O1 Na3 O2 2_556 . 1_556 104.8(3) 98.2(3) 113.0(3) yes
O1 Na3 O2 2_556 . 7_556 72.4(2) 70.16(19) 74.7(2) yes
O1 Na3 O2 2_556 . 7_566 120.2(3) 115.5(3) 124.6(3) yes
O1 Na3 O1 6_556 . . 99.2(3) 91.0(3) 106.3(3) yes
O1 Na3 O1 6_556 . 1_556 122.0(2) 115.4(2) 128.4(3) yes
O1 Na3 O1 6_556 . 3_566 118.4(3) 113.4(3) 122.9(3) yes
O1 Na3 O1 6_556 . 7_556 73.7(2) 71.8(2) 75.4(2) yes
O1 Na3 O1 6_556 . 2_556 163.9(3) 154.3(3) 171.8(4) yes
O1 Na3 O1 6_556 . 4_565 73.4(2) 70.9(2) 76.3(2) yes
O1 Na3 O1 6_556 . 4_566 100.4(2) 94.4(2) 106.2(3) yes
O1 Na3 O2 6_556 . 1_556 85.0(2) 81.6(2) 89.4(2) yes
O1 Na3 O2 6_556 . 7_556 121.4(3) 117.4(3) 126.4(3) yes
O1 Na3 O2 6_556 . 7_566 49.73(17) 47.95(17) 51.66(17) yes
O1 Na3 O1 4_565 . . 43.91(16) 42.69(16) 44.72(16) yes
O1 Na3 O1 4_565 . 1_556 158.0(3) 147.8(3) 168.3(3) yes
O1 Na3 O1 4_565 . 3_566 76.8(2) 68.64(18) 84.8(2) yes
O1 Na3 O1 4_565 . 7_556 99.0(3) 91.0(3) 106.3(3) yes
O1 Na3 O1 4_565 . 2_556 94.1(2) 82.6(2) 105.4(3) yes
O1 Na3 O1 4_565 . 6_556 73.4(2) 70.9(2) 76.3(2) yes
O1 Na3 O1 4_565 . 4_566 135.1(3) 130.0(2) 139.8(3) yes
O1 Na3 O2 4_565 . 1_556 155.3(3) 149.6(3) 163.4(3) yes
O1 Na3 O2 4_565 . 7_556 121.5(3) 114.4(3) 127.0(3) yes
O1 Na3 O2 4_565 . 7_566 78.4(2) 71.41(19) 84.6(2) yes
O2 Na3 O2 1_556 . 7_556 79.1(2) 73.64(19) 84.3(2) yes
O2 Na3 O2 1_556 . 7_566 79.2(2) 73.64(19) 84.3(2) yes
O2 Na3 O2 7_556 . 1_556 79.1(2) 73.64(19) 84.3(2) yes
O2 Na3 O2 7_556 . 7_566 157.2(3) 154.9(3) 159.1(3) yes
O2 Na3 O2 7_566 . 1_556 79.2(2) 73.64(19) 84.3(2) yes
O2 Na3 O2 7_566 . 7_556 157.2(3) 154.9(3) 159.1(3) yes
O1 C O1 . . 3_565 99.9(2) 80.8(2) 118.3(2) yes
O1 C O1 . . 7_556 72.2(2) 55.8(2) 89.0(2) yes
O1 C O1 . . 2_555 71.9(2) 53.2(2) 90.7(2) yes
O1 C O1 . . 6_556 116.7(2) 98.4(2) 134.5(2) yes
O1 C O1 . . 4_565 119.9(4) 119.2(4) 121.2(3) yes
O1 C O2 . . . 120.0(4) 119.3(4) 121.0(4) yes
O1 C O1 7_556 . . 72.2(2) 55.8(2) 89.0(2) yes
O1 C O1 7_556 . 3_565 170.03(17) 162.33(18) 177.69(15) yes
O1 C O1 7_556 . 2_555 137.21(17) 128.95(16) 144.60(17) yes
O1 C O1 7_556 . 6_556 52.48(11) 51.64(11) 53.07(11) yes
O1 C O1 7_556 . 4_565 116.5(2) 98.4(2) 134.5(2) yes
O1 C O2 7_556 . . 81.94(18) 77.49(19) 85.12(17) yes
O1 C O1 6_556 . . 116.7(2) 98.4(2) 134.5(2) yes
O1 C O1 6_556 . 3_565 137.31(17) 128.95(16) 144.60(17) yes
O1 C O1 6_556 . 7_556 52.48(11) 51.64(11) 53.07(11) yes
O1 C O1 6_556 . 2_555 170.12(17) 162.33(18) 177.69(15) yes
O1 C O1 6_556 . 4_565 71.9(2) 55.8(2) 89.0(2) yes
O1 C O2 6_556 . . 81.96(18) 77.49(19) 85.12(17) yes
O1 C O1 4_565 . . 119.9(4) 119.2(4) 121.2(3) yes
O1 C O1 4_565 . 3_565 72.3(2) 53.2(2) 90.7(2) yes
O1 C O1 4_565 . 7_556 116.5(2) 98.4(2) 134.5(2) yes
O1 C O1 4_565 . 2_555 100.2(2) 80.8(2) 118.3(2) yes
O1 C O1 4_565 . 6_556 71.9(2) 55.8(2) 89.0(2) yes
O1 C O2 4_565 . . 120.0(4) 119.3(4) 121.0(4) yes

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

# 11. STRUCTURE-FACTOR LIST

