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

_audit_update_record
;
2015-03-04 # Formatted by publCIF
;
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 31/07/2014'


# 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                ?
_publ_contact_author_address
?
_publ_contact_author_email               ?
_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
;
Title (type here to add)
;

_publ_section_title_footnote
.
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
; ?      # name
;
; ?      # footnote
;
; ?      # address
;

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

# 4. TEXT

_publ_section_synopsis
.
_publ_section_abstract
;
(type here to add abstract)
;

_publ_section_comment
;
(type here to add)
;

_publ_section_introduction
?
_publ_section_experimental
?
_publ_section_exptl_prep
;
(type here to add preparation details)
;

_publ_section_exptl_refinement
;
(type here to add refinement details)
;

_publ_section_exptl_solution
?
_publ_section_discussion
?
_publ_section_acknowledgements
;
(type here to add acknowledgements)
;

_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus, L. (2006). Jana2006. Structure
Determination Software Programs. Institute of Physics, Praha, Czech Republic.

Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786--790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c. #Crystal Impact GbR,
Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3. #Crystal Impact
GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable 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 SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R. #SIR2002: the program, J. Appl. Cryst,
(2003). 36, 1103.

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

# enable this reference if X-SHAPE wase used for crystal shape
refinement #Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.

# enable this reference if Flack coefficient was refined #Flack, H. D. (1983).
Acta Cryst. A39, 876--881.
;
_publ_section_figure_captions
;

;

_publ_section_table_legends
?

#=======================================================================
data_I


_atom_sites_solution_secondary   difmap
#Added by publCIF


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

# 5. CHEMICAL DATA

_chemical_name_systematic
?
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'C3 Ca1 Na2 O16.246 H10.492 U1'
_chemical_formula_weight                 620
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   trigonal
_symmetry_space_group_name_H-M           'R -3 2/m'
_symmetry_space_group_name_Hall          '-R 3;-2"'
_symmetry_Int_Tables_number              166

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -y,x-y,z
 3   -x+y,-x,z
 4   y,x,-z
 5   x-y,-y,-z
 6   -x,-x+y,-z
 7   -x,-y,-z
 8   y,-x+y,-z
 9   x-y,x,-z
 10  -y,-x,z
 11  -x+y,y,z
 12  x,x-y,z
 13  x+2/3,y+1/3,z+1/3
 14  -y+2/3,x-y+1/3,z+1/3
 15  -x+y+2/3,-x+1/3,z+1/3
 16  y+2/3,x+1/3,-z+1/3
 17  x-y+2/3,-y+1/3,-z+1/3
 18  -x+2/3,-x+y+1/3,-z+1/3
 19  -x+2/3,-y+1/3,-z+1/3
 20  y+2/3,-x+y+1/3,-z+1/3
 21  x-y+2/3,x+1/3,-z+1/3
 22  -y+2/3,-x+1/3,z+1/3
 23  -x+y+2/3,y+1/3,z+1/3
 24  x+2/3,x-y+1/3,z+1/3
 25  x+1/3,y+2/3,z+2/3
 26  -y+1/3,x-y+2/3,z+2/3
 27  -x+y+1/3,-x+2/3,z+2/3
 28  y+1/3,x+2/3,-z+2/3
 29  x-y+1/3,-y+2/3,-z+2/3
 30  -x+1/3,-x+y+2/3,-z+2/3
 31  -x+1/3,-y+2/3,-z+2/3
 32  y+1/3,-x+y+2/3,-z+2/3
 33  x-y+1/3,x+2/3,-z+2/3
 34  -y+1/3,-x+2/3,z+2/3
 35  -x+y+1/3,y+2/3,z+2/3
 36  x+1/3,x-y+2/3,z+2/3

_cell_length_a                           17.8589(6)
_cell_length_b                           17.8589(6)
_cell_length_c                           23.6935(8)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             6544.4(4)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    18

_cell_measurement_reflns_used            11914
_cell_measurement_theta_min              3.12
_cell_measurement_theta_max              27.82
_cell_measurement_temperature            293
_cell_special_details
?

_exptl_crystal_density_diffrn            2.8319
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     5088

_exptl_absorpt_coefficient_mu            11.659
_exptl_crystal_description               ''
_exptl_crystal_size_max                  0.236
_exptl_crystal_size_mid                  0.176
_exptl_crystal_size_min                  0.098
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           gaussian
_exptl_absorpt_process_details
 'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_absorpt_correction_T_min          0.1653
_exptl_absorpt_correction_T_max          0.3786
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
0 8 31 0.13611
17 0 22 0.08412
25 -10 -6 0.06664
-8 -4 -29 0.0429
-25 10 3 0.04395
-16 22 14 0.077
16 -22 -14 0.05246
9 8 -25 0.1182
-4 22 -12 0.08678
4 -22 12 0.10124
25 -11 -7 0.063

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

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_source                           'Enhance (Mo) X-ray Source'
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          'graphite'
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                         'CCD plate'
_diffrn_detector_area_resol_mean         10.3745
_diffrn_measurement_method               'ω scans'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    28237
_diffrn_reflns_theta_min                 2.77
_diffrn_reflns_theta_max                 27.98
_diffrn_reflns_theta_full                27.91
_diffrn_measured_fraction_theta_max      0.97
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.1683
_diffrn_reflns_av_unetI/netI             0.0266
_diffrn_reflns_limit_h_min               -23
_diffrn_reflns_limit_h_max               23
_diffrn_reflns_limit_k_min               -22
_diffrn_reflns_limit_k_max               23
_diffrn_reflns_limit_l_min               -29
_diffrn_reflns_limit_l_max               30
_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
  ? ? ?

_diffrn_radiation_probe                  x-ray

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

# 8. REFINEMENT DATA

_refine_special_details
?

_reflns_number_total                     1879
_reflns_number_gt                        1657
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0286
_refine_ls_wR_factor_gt                  0.0837
_refine_ls_R_factor_all                  0.0336
_refine_ls_wR_factor_ref                 0.0879
_refine_ls_goodness_of_fit_ref           1.16
_refine_ls_goodness_of_fit_gt            1.18
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 1879
_refine_ls_number_parameters             123
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(I)+0.0028387583I²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0382
_refine_ls_shift/su_mean                 0.0027
_refine_diff_density_max                 1.19
_refine_diff_density_min                 -1.13
_refine_ls_extinction_method             'none'
_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_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 C    0.0033  0.0016
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ca   0.2262  0.3064
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Na   0.0362  0.0249
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 U   -9.6767  9.6646
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


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

# 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_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  U1 U 0.109630(8) 0.219260(16) 0.155110(10) Uani 0.01512(12) 18 1 d . . .
  C1 C 0.0761(2) 0.1522(5) 0.2676(3) Uani 0.021(2) 18 1 d . . .
  C2 C -0.0170(3) 0.2472(3) 0.0988(2) Uani 0.0165(18) 36 1 d . . .
  Ca1 Ca -0.12250(4) 0.12250(4) 0.22287(6) Uani 0.0142(4) 18 1 d . . .
  Na1 Na 0.20680(12) 0.4136(2) 0.27605(15) Uani 0.0368(13) 18 1 d . . .
  Na2 Na 0.14922(9) 0.29843(18) 0.00377(12) Uani 0.0233(10) 18 1 d . . .
  O1 O 0.05961(16) 0.1192(3) 0.1191(2) Uani 0.0249(18) 18 1 d . . .
  O2 O 0.16032(17) 0.3206(3) 0.1903(2) Uani 0.0274(19) 18 1 d . . .
  O3 O 0.07052(18) 0.1410(4) 0.3191(2) Uani 0.027(2) 18 1 d . . .
  O4 O 0.0195(2) 0.1598(3) 0.23784(16) Uani 0.0271(17) 36 1 d . . .
  O5 O 0.0625(2) 0.2813(2) 0.08171(15) Uani 0.0221(15) 36 1 d . . .
  O6 O -0.0327(2) 0.2076(2) 0.14646(14) Uani 0.0222(15) 36 1 d . . .
  O7 O -0.0738(2) 0.2527(2) 0.07125(14) Uani 0.0197(14) 36 1 d . . .
  O8 O -0.10672(16) 0.10672(16) 0.3277(2) Uani 0.0229(19) 18 1 d . . .
  O9 O 0.07659(18) 0.1532(4) -0.0283(2) Uani 0.030(2) 18 1 d . . .
  O10 O 0.2610(3) 0.333333 0.333333 Uani 0.033(2) 18 1 d . . .
  O11 O 0.1409(4) 0.4848(4) 0.2264(2) Uani 0.065(3) 36 1 d . . .
  O12 O 0 0 0.4118(10) Uani 0.136(11) 6 1 d . . .


loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


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

# 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
 _geom_bond_publ_flag
  U1 O5 . . 2.427(4) ?
  U1 O5 . 11_555 2.427(4) ?
  U1 O4 . . 2.419(4) ?
  U1 O4 . 11_555 2.419(5) ?
  U1 O2 . . 1.776(5) ?
  U1 O6 . . 2.454(4) ?
  U1 O6 . 11_555 2.454(6) ?
  U1 O1 . . 1.767(5) ?
  U1 C2 . . 2.876(6) ?
  U1 C2 . 11_555 2.876(7) ?
  U1 C1 . . 2.859(7) ?
  Ca1 O8 . . 2.531(6) ?
  Ca1 O4 . . 2.306(4) ?
  Ca1 O4 . 10_555 2.306(4) ?
  Ca1 O6 . . 2.392(3) ?
  Ca1 O6 . 10_555 2.392(3) ?
  Ca1 O7 . 16_455 2.363(4) ?
  Ca1 O7 . 19_455 2.363(4) ?
  O5 O5 . 11_555 2.791(7) ?
  O5 O2 . . 2.990(6) ?
  O5 Na2 . . 2.330(5) ?
  O5 O6 . . 2.177(5) ?
  O5 O7 . . 2.237(6) ?
  O5 C2 . . 1.298(6) ?
  O8 O4 . . 2.894(6) ?
  O8 O4 . 10_555 2.894(6) ?
  O8 Na2 . 15_455 2.404(5) ?
  O8 O3 . . 2.915(5) ?
  O8 O3 . 2_555 2.915(8) ?
  O8 O7 . 16_455 2.968(6) ?
  O8 O7 . 19_455 2.968(6) ?
  O4 O4 . 11_555 2.155(8) ?
  O4 O2 . . 2.936(5) ?
  O4 O6 . . 2.662(6) ?
  O4 O3 . . 2.226(7) ?
  O4 C1 . . 1.293(8) ?
  O2 Na1 . . 2.488(6) ?
  Na1 O3 . 29_555 2.423(6) ?
  Na1 O10 . . 2.494(6) ?
  Na1 O10 . 31_555 2.494(4) ?
  Na1 O11 . . 2.425(10) ?
  Na1 O11 . 11_555 2.425(9) ?
  Na2 O9 . . 2.372(6) ?
  Na2 O7 . 6_555 2.429(5) ?
  Na2 O7 . 8_555 2.429(4) ?
  O6 O1 . . 2.870(7) ?
  O6 O7 . . 2.226(6) ?
  O6 C2 . . 1.287(6) ?
  O3 C1 . . 1.234(9) ?
  O9 O9 . 4_555 2.723(9) ?
  O9 O9 . 6_555 2.723(5) ?
  O10 O7 . 21_555 2.906(6) ?
  O10 O7 . 22_555 2.906(5) ?
  O7 C2 . . 1.250(7) ?
  O11 O11 . 16_455 2.850(8) ?

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
 ? ? ? ? ? ? ? ? ? ? ?


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

# 11. STRUCTURE-FACTOR LIST



