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

_audit_update_record
;
2014-09-04 # 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


_refine_ls_matrix_type   full
#Added by publCIF




_atom_sites_solution_secondary   difmap
#Added by publCIF




_atom_sites_solution_primary   'Superflip'
#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                    'Ca0 K2 Mg1 Na0 O28 S4 U2'
_chemical_formula_weight                 1154.8
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'P m n 21'
_symmetry_space_group_name_Hall          'P -2x;-2yac;2zac'
_symmetry_Int_Tables_number              31

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x+1/2,-y,z+1/2
 3   x+1/2,-y,z+1/2
 4   -x,y,z

_cell_length_a                           12.7850(3)
_cell_length_b                           8.2683(4)
_cell_length_c                           11.2163(3)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             1185.68(7)

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
1 0.982(9)
1 0 0
0 1 0
0 0 1
2 0.018(9)
-1 0 0
0 -1 0
0 0 -1

_cell_formula_units_Z                    2

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            300
_cell_special_details
?

_exptl_crystal_density_diffrn            3.2345
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     1044

_exptl_absorpt_coefficient_mu            14.49
_exptl_crystal_description               ?
_exptl_crystal_size_max                  0.235
_exptl_crystal_size_mid                  0.068
_exptl_crystal_size_min                  0.052
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    yellow
_exptl_absorpt_correction_type           multi-scan
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          0.5743
_exptl_absorpt_correction_T_max          1.0
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              300
_diffrn_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               ?
_diffrn_measurement_device_type          'Oxford Diffraction Gemini'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               omega
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    19142
_diffrn_reflns_theta_min                 2.93
_diffrn_reflns_theta_max                 29.3
_diffrn_reflns_theta_full                28.93
_diffrn_measured_fraction_theta_max      0.96
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0474
_diffrn_reflns_av_unetI/netI             0.0274
_diffrn_reflns_limit_h_min               -17
_diffrn_reflns_limit_h_max               16
_diffrn_reflns_limit_k_min               -11
_diffrn_reflns_limit_k_max               11
_diffrn_reflns_limit_l_min               -14
_diffrn_reflns_limit_l_max               14
_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                     3108
_reflns_number_gt                        2745
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0230
_refine_ls_wR_factor_gt                  0.0567
_refine_ls_R_factor_all                  0.0280
_refine_ls_wR_factor_ref                 0.0587
_refine_ls_goodness_of_fit_ref           1.34
_refine_ls_goodness_of_fit_gt            1.38
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 3108
_refine_ls_number_parameters             179
_refine_ls_number_restraints             0
_refine_ls_number_constraints            1
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(I)+0.0004I²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0283
_refine_ls_shift/su_mean                 0.0023
_refine_diff_density_max                 1.40
_refine_diff_density_min                 -0.98
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_abs_structure_details
;  1410 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack            0.018(9)
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Ca   0.2262  0.3064
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 K    0.2009  0.2494
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.0486  0.0363
 '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'
 S    0.1246  0.1234
 '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               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_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 0.755070(14) 0.61283(2) 0.85798(4) Uani 0.01161(6) 4 1 d . . .
  S1 S 0.74623(12) 0.2420(3) 0.6685(2) Uani 0.0156(6) 4 1 d . . .
  K1 K 0.5 0.2719(3) 0.8707(3) Uani 0.0351(7) 2 1 d . . .
  O1 O 1 0.1964(12) 0.8516(10) Uani 0.061(3) 2 1 d . . .
  O2 O 0.6640(4) 0.1643(6) 0.7344(5) Uani 0.0320(17) 4 1 d . . .
  O3 O 0.6577(4) 0.2552(6) 1.0454(5) Uani 0.0274(16) 4 1 d . . .
  O4 O 0.8137(4) 0.3955(5) 0.9763(5) Uani 0.0221(17) 4 1 d . . .
  S2 S 0.77026(15) 0.2595(3) 1.0488(2) Uani 0.0127(5) 4 1 d . . .
  O5 O 0.8405(4) 0.1447(6) 0.6649(5) Uani 0.0257(16) 4 1 d . . .
  O6 O 0.8206(5) 0.1104(5) 1.0052(5) Uani 0.0306(19) 4 1 d . . .
  O7 O 0.8086(4) 0.2879(6) 1.1735(4) Uani 0.0230(15) 4 1 d . . .
  O8 O 0.7089(4) 0.9027(5) 0.8698(7) Uani 0.0265(15) 4 1 d . . .
  O9 O 0.7065(4) 0.2736(6) 0.5468(4) Uani 0.0216(15) 4 1 d . . .
  O10 O 1 0.9163(9) 0.6856(7) Uiso 0.0145(17) 2 1 d . . .
  O11 O 0.5 0.4422(10) 0.6289(7) Uani 0.041(3) 2 1 d . . .
  O12 O 0.8850(3) 0.6619(6) 0.8231(4) Uani 0.0231(15) 4 1 d . . .
  O13 O 0.6239(3) 0.5657(6) 0.8945(4) Uani 0.0231(15) 4 1 d . . .
  K2 K 1 0.8826(4) 1.0339(4) Uani 0.0475(11) 2 1 d . . .
  O14 O 1 0.1207(16) 1.2173(10) Uani 0.071(5) 2 1 d . . .
  O15 O 1 1.0993(12) 0.4828(9) Uani 0.041(3) 2 1 d . . .
  O16 O 0.7725(5) 0.4015(7) 0.7218(6) Uani 0.038(2) 4 1 d . . .
  O17 O 1 0.4055(8) 0.6389(6) Uani 0.023(2) 2 1 d . . .
  Mg1 Mg 1 0.1579(4) 0.6665(3) Uani 0.0288(11) 2 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 O4 . . 2.356(5) ?
  U1 O7 . 2_664 2.370(5) ?
  U1 O8 . . 2.472(4) ?
  U1 O9 . 2_665 2.368(5) ?
  U1 O12 . . 1.754(4) ?
  U1 O13 . . 1.770(4) ?
  U1 O16 . . 2.331(6) ?
  S1 O2 . . 1.436(6) ?
  S1 O5 . . 1.449(5) ?
  S1 O9 . . 1.480(5) ?
  S1 O16 . . 1.486(6) ?
  S1 Mg1 . . 3.3181(18) ?
  K1 O2 . . 2.743(6) ?
  K1 O2 . 4_655 2.743(6) ?
  K1 O3 . . 2.815(5) ?
  K1 O3 . 4_655 2.815(5) ?
  K1 O11 . . 3.056(9) ?
  K1 O13 . . 2.912(5) ?
  K1 O13 . 4_655 2.912(5) ?
  K1 O15 . 2_665 3.317(10) ?
  O1 O4 . . 3.216(9) ?
  O1 O4 . 4_755 3.216(9) ?
  O1 O5 . . 2.954(9) ?
  O1 O5 . 4_755 2.954(9) ?
  O1 O6 . . 2.955(9) ?
  O1 O6 . 4_755 2.955(9) ?
  O1 O10 . 1_545 2.971(13) ?
  O1 K2 . 1_545 3.304(11) ?
  O1 O17 . . 2.946(13) ?
  O1 Mg1 . . 2.100(11) ?
  O2 O5 . . 2.392(7) ?
  O2 O8 . 1_545 2.704(7) ?
  O2 O9 . . 2.354(7) ?
  O2 O11 . . 3.329(8) ?
  O2 K2 . 2_664 3.099(6) ?
  O2 O14 . 2_654 3.160(11) ?
  O2 O16 . . 2.406(8) ?
  O3 O4 . . 2.434(7) ?
  O3 S2 . . 1.440(5) ?
  O3 O6 . . 2.445(7) ?
  O3 O7 . . 2.421(7) ?
  O3 O10 . 2_665 2.924(7) ?
  O3 O12 . 2_665 3.235(7) ?
  O3 O13 . . 3.106(7) ?
  O4 S2 . . 1.495(5) ?
  O4 O6 . . 2.381(6) ?
  O4 O7 . . 2.385(7) ?
  O4 O9 . 2_665 2.860(6) ?
  O4 O11 . 2_665 3.225(7) ?
  O4 O12 . . 2.939(6) ?
  O4 O13 . . 2.952(7) ?
  O4 O16 . . 2.903(8) ?
  S2 O6 . . 1.474(5) ?
  S2 O7 . . 1.501(5) ?
  O5 O8 . 2_664 3.392(9) ?
  O5 O9 . . 2.413(7) ?
  O5 O10 . 1_545 2.789(7) ?
  O5 O15 . 1_545 2.910(9) ?
  O5 O16 . . 2.381(8) ?
  O5 O17 . . 2.982(7) ?
  O5 Mg1 . . 2.042(5) ?
  O6 O7 . . 2.397(7) ?
  O6 O8 . 1_545 2.701(8) ?
  O6 O9 . 2_655 3.227(6) ?
  O6 K2 . 1_545 2.985(6) ?
  O6 O14 . . 3.305(10) ?
  O7 O8 . 2_665 2.717(8) ?
  O7 O11 . 2_665 3.349(7) ?
  O7 O12 . 2_665 3.019(6) ?
  O7 O13 . 2_665 2.890(6) ?
  O7 O14 . . 2.853(8) ?
  O7 O16 . 2_665 2.822(8) ?
  O8 O9 . 2_665 2.690(8) ?
  O8 O12 . . 3.050(7) ?
  O8 O13 . . 3.004(6) ?
  O8 O14 . 2_664 3.178(9) ?
  O8 O15 . 2_675 2.957(7) ?
  O9 O11 . . 3.125(6) ?
  O9 O12 . 2_664 2.819(6) ?
  O9 O13 . 2_664 3.064(6) ?
  O9 K2 . 2_664 2.943(5) ?
  O9 O16 . . 2.384(8) ?
  O10 O12 . . 2.994(8) ?
  O10 O12 . 4_755 2.994(8) ?
  O10 O15 . . 2.732(12) ?
  O10 Mg1 . 1_565 2.009(8) ?
  O11 K2 . 2_664 2.889(9) ?
  O12 O12 . 4_755 2.941(6) ?
  O12 K2 . . 3.329(5) ?
  O12 O16 . . 2.828(8) ?
  O12 O17 . . 3.305(7) ?
  O13 O13 . 4_655 3.167(6) ?
  O13 O15 . 2_675 3.341(10) ?
  O13 O16 . . 3.034(8) ?
  O13 O17 . 2_665 3.175(7) ?
  K2 O14 . 1_565 2.847(13) ?
  O14 O15 . 1_546 2.984(15) ?
  O15 O17 . 1_565 3.078(12) ?
  O15 Mg1 . 1_565 2.117(10) ?
  O16 O17 . . 3.054(7) ?
  O17 Mg1 . . 2.070(7) ?

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



