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

_audit_creation_method                   'Jana2006 Version : 25/10/2015'


# 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
; ?
;
_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
; ?
;
_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. (2014). Z. Kristallogr. 229(5), 345-352.

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


# use this reference if SIR2011 was used for solving of the structure
#Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano,
#G.L., Giacovazzo, C., Mallamo. M., Mazzone, A., Polidori, G., Spagna, R.
#SIR2011: a new package for crystal structure determination and refinement,
#J.Appl.Cryst. (2012) 45, 357-361

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

# enable this reference if Xshape 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
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum
'Ca0.94 Cu1.767 K0.2 Mg0.233 Na9.92 O32 S8'
_chemical_formula_weight                 1160.0
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_symmetry_space_group_name_H-M           'P 1 21/c 1'
_symmetry_space_group_name_Hall          '-P 2ycb'
_symmetry_Int_Tables_number              14

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

_cell_length_a                           12.6153(16)
_cell_length_b                           9.0264(12)
_cell_length_c                           12.7166(16)
_cell_angle_alpha                        90
_cell_angle_beta                         108.311(3)
_cell_angle_gamma                        90
_cell_volume                             1374.7(3)

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                    2

_cell_measurement_reflns_used            3118
_cell_measurement_theta_min              2.82
_cell_measurement_theta_max              41
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            2.803
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     1140

_exptl_absorpt_coefficient_mu            2.488
_exptl_crystal_description               Tabular
_exptl_crystal_size_max                  0.075
_exptl_crystal_size_mid                  0.06
_exptl_crystal_size_min                  0.06
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    green
_exptl_absorpt_correction_type           multi-scan
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          0.820
_exptl_absorpt_correction_T_max          0.870
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              293
_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               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker Kappa APEX DUO'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    26637
_diffrn_reflns_theta_min                 2.82
_diffrn_reflns_theta_max                 41
_diffrn_reflns_theta_full                38.08
_diffrn_measured_fraction_theta_max      0.89
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0255
_diffrn_reflns_av_unetI/netI             0.0254
_diffrn_reflns_limit_h_min               -22
_diffrn_reflns_limit_h_max               23
_diffrn_reflns_limit_k_min               -13
_diffrn_reflns_limit_k_max               15
_diffrn_reflns_limit_l_min               -21
_diffrn_reflns_limit_l_max               23
_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                     3114
_reflns_number_gt                        2470
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0513
_refine_ls_wR_factor_gt                  0.0586
_refine_ls_R_factor_all                  0.0667
_refine_ls_wR_factor_ref                 0.0606
_refine_ls_goodness_of_fit_ref           3.03
_refine_ls_goodness_of_fit_gt            3.33
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 3114
_refine_ls_number_parameters             256
_refine_ls_number_restraints             0
_refine_ls_number_constraints            28
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0411
_refine_ls_shift/su_mean                 0.0039
_refine_diff_density_max                 0.85
_refine_diff_density_min                 -0.61
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               3200(500)
_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
 Ca   0.0362  0.0249
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Cu   0.3201  1.2651
 '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   0.2262  0.3064
 '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'

_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
  Cu1 Cu 0.18775(4) 0.09010(5) 0.05695(4) Uani 0.03063(17) 4 0.883(6) d . . .
  Mg1' Mg 0.18775(4) 0.09010(5) 0.05695(4) Uani 0.03063(17) 4 0.117(6) d . . .
  Na1 Na 0.43241(6) -0.58365(7) 0.30936(6) Uani 0.0178(2) 4 0.53 d . . .
  Ca1' Ca 0.43241(6) -0.58365(7) 0.30936(6) Uani 0.0178(2) 4 0.47 d . . .
  S1 S 0.34743(8) -0.10480(10) -0.02775(8) Uani 0.0369(3) 4 1 d . . .
  S2 S -0.03339(8) 0.09005(10) -0.14717(7) Uani 0.0348(3) 4 1 d . . .
  S3 S 0.19689(9) 0.42089(10) 0.09920(11) Uani 0.0463(4) 4 1 d . . .
  S4 S 0.39105(7) 0.08439(8) 0.28612(6) Uani 0.0286(2) 4 1 d . . .
  Na5 Na 0.92753(11) 0.27643(14) 0.08026(10) Uani 0.0313(4) 4 1 d . . .
  Na2 Na 0.43690(12) 0.27898(18) 0.05467(12) Uani 0.0408(4) 4 1 d . . .
  Na3 Na 0.16368(17) 0.3287(3) -0.16980(16) Uani 0.0754(9) 4 1 d . . .
  Na4 Na 0.28512(18) -0.24860(15) 0.21027(14) Uani 0.0600(6) 4 0.9 d . . .
  K4' K 0.28512(18) -0.24860(15) 0.21027(14) Uani 0.0600(6) 4 0.1 d . . .
  O1 O 0.2836(3) 0.0292(4) 0.2063(2) Uani 0.0488(10) 4 1 d . . .
  O2 O 0.3640(4) 0.3514(5) -0.1212(3) Uani 0.0718(16) 4 1 d . . .
  O3 O 0.0820(3) 0.1465(4) -0.0891(3) Uani 0.0562(12) 4 1 d . . .
  O4 O 0.3196(3) 0.0503(3) -0.0164(3) Uani 0.0531(12) 4 1 d . . .
  O5 O 0.1173(5) 0.3551(5) 0.1477(4) Uani 0.085(2) 4 1 d . . .
  O6 O -0.0251(4) -0.0635(4) -0.1770(4) Uani 0.0636(14) 4 1 d . . .
  O7 O 0.4685(5) -0.0335(5) 0.3147(4) Uani 0.0891(19) 4 1 d . . .
  O8 O 0.2862(4) -0.5068(5) 0.1891(4) Uani 0.0846(19) 4 1 d . . .
  O9 O -0.0875(4) 0.1796(6) -0.2443(3) Uani 0.0742(16) 4 1 d . . .
  O10 O 0.4196(4) -0.1614(4) 0.0780(3) Uani 0.0691(15) 4 1 d . . .
  O11 O 0.0984(3) -0.0964(4) 0.0686(3) Uani 0.0540(12) 4 1 d . . .
  O12 O 0.2482(4) 0.2994(5) 0.0543(4) Uani 0.0735(16) 4 1 d . . .
  O13 O 0.4334(5) 0.2068(6) 0.2306(3) Uani 0.0883(19) 4 1 d . . .
  O14 O 0.1475(5) 0.5249(7) 0.0189(8) Uani 0.141(4) 4 1 d . . .
  O15 O 0.2486(4) -0.1934(6) -0.0734(5) Uani 0.096(2) 4 1 d . . .
  O16 O 0.4041(6) -0.1299(9) -0.1068(4) Uani 0.131(3) 4 1 d . . .
  Na6 Na -0.107(6) 0.415(3) -0.2629(18) Uani 0.120(11) 4 0.30(7) d . . .
  Na6' Na -0.137(2) 0.424(3) -0.268(2) Uani 0.092(10) 4 0.23(7) 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
  Cu1 O1 . . 1.982(3) ?
  Cu1 O3 . . 1.983(3) ?
  Cu1 O4 . . 2.177(4) ?
  Cu1 O5 . . 2.913(5) ?
  Cu1 O6 . 3_555 2.927(6) ?
  Cu1 O11 . . 2.057(4) ?
  Cu1 O12 . . 2.042(5) ?
  Na1 O2 . 4_545 2.801(5) ?
  Na1 O7 . 2_645 2.344(6) ?
  Na1 O8 . . 2.109(4) ?
  Na1 O10 . 2_645 2.086(4) ?
  Na1 O13 . 1_545 2.142(5) ?
  Na1 O16 . 4_545 2.285(8) ?
  Ca1' O2 . 4_545 2.801(5) ?
  Ca1' O7 . 2_645 2.344(6) ?
  Ca1' O8 . . 2.109(4) ?
  Ca1' O10 . 2_645 2.086(4) ?
  Ca1' O13 . 1_545 2.142(5) ?
  Ca1' O16 . 4_545 2.285(8) ?
  S1 O4 . . 1.461(3) ?
  S1 O10 . . 1.459(4) ?
  S1 O15 . . 1.441(5) ?
  S1 O16 . . 1.423(7) ?
  S2 O3 . . 1.500(4) ?
  S2 O6 . . 1.449(4) ?
  S2 O9 . . 1.455(4) ?
  S2 O11 . 3_555 1.480(4) ?
  S3 O5 . . 1.460(7) ?
  S3 O8 . 1_565 1.481(4) ?
  S3 O12 . . 1.476(5) ?
  S3 O14 . . 1.383(8) ?
  S4 O1 . . 1.500(3) ?
  S4 O2 . 4_555 1.447(5) ?
  S4 O7 . . 1.413(5) ?
  S4 O13 . . 1.497(6) ?
  Na5 O5 . 1_655 2.384(6) ?
  Na5 O6 . 3_655 2.402(4) ?
  Na5 O9 . 4_655 2.331(5) ?
  Na5 O11 . 3_655 2.438(4) ?
  Na5 O14 . 3_665 2.226(7) ?
  Na5 O15 . 3_655 2.320(6) ?
  Na2 O2 . . 2.232(4) ?
  Na2 O4 . . 2.535(3) ?
  Na2 O7 . 2_655 2.409(5) ?
  Na2 O12 . . 2.386(5) ?
  Na2 O13 . . 2.344(5) ?
  Na2 O16 . 3_655 2.332(8) ?
  Na3 O1 . 4_554 2.813(5) ?
  Na3 O2 . . 2.414(6) ?
  Na3 O3 . . 2.342(5) ?
  Na3 O5 . 4_554 2.762(5) ?
  Na3 O6 . 2_554 2.379(5) ?
  Na3 O12 . . 2.724(5) ?
  Na4 O1 . . 2.508(4) ?
  Na4 O7 . . 2.993(5) ?
  Na4 O8 . . 2.347(5) ?
  Na4 O9 . 3_555 2.732(6) ?
  Na4 O10 . . 2.850(6) ?
  Na4 O11 . . 2.831(4) ?
  Na4 O15 . 4_545 2.975(7) ?
  Na4 O16 . 4_545 2.583(6) ?
  Na6 O3 . 2_554 2.89(4) ?
  Na6 O5 . 3_565 2.57(3) ?
  Na6 O6 . 2_554 2.05(7) ?
  Na6 O8 . 3_555 2.83(7) ?
  Na6 O9 . . 2.14(3) ?
  Na6 O15 . 2_554 2.48(4) ?
  Na6' O3 . 2_554 2.93(3) ?
  Na6' O5 . 3_565 2.48(3) ?
  Na6' O6 . 2_554 2.36(3) ?
  Na6' O8 . 3_555 2.51(3) ?
  Na6' O9 . . 2.29(3) ?
  Na6' O15 . 2_554 2.32(2) ?

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
  O1 Cu1 O3 . . . 175.68(17) ?
  O1 Cu1 O4 . . . 92.67(14) ?
  O1 Cu1 O5 . . . 91.05(14) ?
  O1 Cu1 O6 . . 3_555 78.12(14) ?
  O1 Cu1 O11 . . . 83.52(14) ?
  O1 Cu1 O12 . . . 98.85(16) ?
  O3 Cu1 O4 . . . 91.19(15) ?
  O3 Cu1 O5 . . . 87.77(14) ?
  O3 Cu1 O6 . . 3_555 97.70(15) ?
  O3 Cu1 O11 . . . 93.15(14) ?
  O3 Cu1 O12 . . . 83.79(16) ?
  O4 Cu1 O5 . . . 132.40(14) ?
  O4 Cu1 O6 . . 3_555 164.80(11) ?
  O4 Cu1 O11 . . . 113.92(14) ?
  O4 Cu1 O12 . . . 78.81(17) ?
  O5 Cu1 O6 . . 3_555 60.64(14) ?
  O5 Cu1 O11 . . . 113.65(17) ?
  O5 Cu1 O12 . . . 53.8(2) ?
  O6 Cu1 O11 3_555 . . 53.52(14) ?
  O6 Cu1 O12 3_555 . . 114.28(18) ?
  O11 Cu1 O12 . . . 167.03(19) ?
  O2 Na1 O7 4_545 . 2_645 131.38(15) ?
  O2 Na1 O8 4_545 . . 103.09(16) ?
  O2 Na1 O10 4_545 . 2_645 77.94(15) ?
  O2 Na1 O13 4_545 . 1_545 55.47(17) ?
  O2 Na1 O16 4_545 . 4_545 118.2(2) ?
  O7 Na1 O8 2_645 . . 88.8(2) ?
  O7 Na1 O10 2_645 . 2_645 88.60(18) ?
  O7 Na1 O13 2_645 . 1_545 76.89(19) ?
  O7 Na1 O16 2_645 . 4_545 110.2(2) ?
  O8 Na1 O10 . . 2_645 177.2(2) ?
  O8 Na1 O13 . . 1_545 94.80(18) ?
  O8 Na1 O16 . . 4_545 80.30(19) ?
  O10 Na1 O13 2_645 . 1_545 83.60(16) ?
  O10 Na1 O16 2_645 . 4_545 101.59(18) ?
  O13 Na1 O16 1_545 . 4_545 171.1(3) ?
  O2 Ca1' O7 4_545 . 2_645 131.38(15) ?
  O2 Ca1' O8 4_545 . . 103.09(16) ?
  O2 Ca1' O10 4_545 . 2_645 77.94(15) ?
  O2 Ca1' O13 4_545 . 1_545 55.47(17) ?
  O2 Ca1' O16 4_545 . 4_545 118.2(2) ?
  O7 Ca1' O8 2_645 . . 88.8(2) ?
  O7 Ca1' O10 2_645 . 2_645 88.60(18) ?
  O7 Ca1' O13 2_645 . 1_545 76.89(19) ?
  O7 Ca1' O16 2_645 . 4_545 110.2(2) ?
  O8 Ca1' O10 . . 2_645 177.2(2) ?
  O8 Ca1' O13 . . 1_545 94.80(18) ?
  O8 Ca1' O16 . . 4_545 80.30(19) ?
  O10 Ca1' O13 2_645 . 1_545 83.60(16) ?
  O10 Ca1' O16 2_645 . 4_545 101.59(18) ?
  O13 Ca1' O16 1_545 . 4_545 171.1(3) ?
  O4 S1 O10 . . . 110.1(2) ?
  O4 S1 O15 . . . 111.5(3) ?
  O4 S1 O16 . . . 114.3(4) ?
  O10 S1 O15 . . . 112.8(3) ?
  O10 S1 O16 . . . 106.8(3) ?
  O15 S1 O16 . . . 101.0(4) ?
  O3 S2 O6 . . . 108.4(2) ?
  O3 S2 O9 . . . 110.7(3) ?
  O3 S2 O11 . . 3_555 108.2(2) ?
  O6 S2 O9 . . . 111.3(3) ?
  O6 S2 O11 . . 3_555 108.4(3) ?
  O9 S2 O11 . . 3_555 109.9(3) ?
  O5 S3 O8 . . 1_565 108.1(3) ?
  O5 S3 O12 . . . 107.7(3) ?
  O5 S3 O14 . . . 112.2(4) ?
  O8 S3 O12 1_565 . . 107.8(3) ?
  O8 S3 O14 1_565 . . 109.1(3) ?
  O12 S3 O14 . . . 111.7(4) ?
  O1 S4 O2 . . 4_555 106.8(2) ?
  O1 S4 O7 . . . 109.2(2) ?
  O1 S4 O13 . . . 107.8(2) ?
  O2 S4 O7 4_555 . . 114.4(3) ?
  O2 S4 O13 4_555 . . 107.4(3) ?
  O7 S4 O13 . . . 110.9(3) ?
  O5 Na5 O6 1_655 . 3_655 76.05(16) ?
  O5 Na5 O9 1_655 . 4_655 88.83(18) ?
  O5 Na5 O11 1_655 . 3_655 110.62(17) ?
  O5 Na5 O14 1_655 . 3_665 99.4(2) ?
  O5 Na5 O15 1_655 . 3_655 162.1(2) ?
  O6 Na5 O9 3_655 . 4_655 80.16(18) ?
  O6 Na5 O11 3_655 . 3_655 77.67(14) ?
  O6 Na5 O14 3_655 . 3_665 173.3(3) ?
  O6 Na5 O15 3_655 . 3_655 95.26(18) ?
  O9 Na5 O11 4_655 . 3_655 145.63(17) ?
  O9 Na5 O14 4_655 . 3_665 104.9(3) ?
  O9 Na5 O15 4_655 . 3_655 74.1(2) ?
  O11 Na5 O14 3_655 . 3_665 99.6(2) ?
  O11 Na5 O15 3_655 . 3_655 82.09(18) ?
  O14 Na5 O15 3_665 . 3_655 90.4(2) ?
  O2 Na2 O4 . . . 82.56(15) ?
  O2 Na2 O7 . . 2_655 116.36(18) ?
  O2 Na2 O12 . . . 83.03(18) ?
  O2 Na2 O13 . . . 155.8(2) ?
  O2 Na2 O16 . . 3_655 120.0(2) ?
  O4 Na2 O7 . . 2_655 157.71(18) ?
  O4 Na2 O12 . . . 65.92(14) ?
  O4 Na2 O13 . . . 85.99(16) ?
  O4 Na2 O16 . . 3_655 89.1(2) ?
  O7 Na2 O12 2_655 . . 103.0(2) ?
  O7 Na2 O13 2_655 . . 72.01(19) ?
  O7 Na2 O16 2_655 . 3_655 90.8(2) ?
  O12 Na2 O13 . . . 72.87(19) ?
  O12 Na2 O16 . . 3_655 144.5(2) ?
  O13 Na2 O16 . . 3_655 80.8(2) ?
  O1 Na3 O2 4_554 . . 53.20(13) ?
  O1 Na3 O3 4_554 . . 162.50(17) ?
  O1 Na3 O5 4_554 . 4_554 79.20(16) ?
  O1 Na3 O6 4_554 . 2_554 74.99(16) ?
  O1 Na3 O12 4_554 . . 121.85(15) ?
  O2 Na3 O3 . . . 121.12(16) ?
  O2 Na3 O5 . . 4_554 101.22(19) ?
  O2 Na3 O6 . . 2_554 128.0(2) ?
  O2 Na3 O12 . . . 72.92(16) ?
  O3 Na3 O5 . . 4_554 86.57(17) ?
  O3 Na3 O6 . . 2_554 109.55(17) ?
  O3 Na3 O12 . . . 63.56(14) ?
  O5 Na3 O6 4_554 . 2_554 69.53(16) ?
  O5 Na3 O12 4_554 . . 136.96(17) ?
  O6 Na3 O12 2_554 . . 147.3(2) ?
  O1 Na4 O7 . . . 50.22(12) ?
  O1 Na4 O8 . . . 172.27(16) ?
  O1 Na4 O9 . . 3_555 76.93(16) ?
  O1 Na4 O10 . . . 73.38(12) ?
  O1 Na4 O11 . . . 60.16(11) ?
  O1 Na4 O15 . . 4_545 101.09(14) ?
  O1 Na4 O16 . . 4_545 116.19(19) ?
  O7 Na4 O8 . . . 131.58(17) ?
  O7 Na4 O9 . . 3_555 113.49(17) ?
  O7 Na4 O10 . . . 64.02(14) ?
  O7 Na4 O11 . . . 109.89(13) ?
  O7 Na4 O15 . . 4_545 91.53(15) ?
  O7 Na4 O16 . . 4_545 74.1(2) ?
  O8 Na4 O9 . . 3_555 106.45(19) ?
  O8 Na4 O10 . . . 100.39(18) ?
  O8 Na4 O11 . . . 116.27(14) ?
  O8 Na4 O15 . . 4_545 86.54(18) ?
  O8 Na4 O16 . . 4_545 70.1(2) ?
  O9 Na4 O10 3_555 . . 140.57(14) ?
  O9 Na4 O11 3_555 . . 51.11(13) ?
  O9 Na4 O15 3_555 . 4_545 58.66(13) ?
  O9 Na4 O16 3_555 . 4_545 104.8(2) ?
  O10 Na4 O11 . . . 91.19(12) ?
  O10 Na4 O15 . . 4_545 152.66(14) ?
  O10 Na4 O16 . . 4_545 111.3(2) ?
  O11 Na4 O15 . . 4_545 109.54(15) ?
  O11 Na4 O16 . . 4_545 155.7(2) ?
  O15 Na4 O16 4_545 . 4_545 46.2(2) ?
  O3 Na6 O5 2_554 . 3_565 79.8(8) ?
  O3 Na6 O6 2_554 . 2_554 54.7(10) ?
  O3 Na6 O8 2_554 . 3_555 105.4(14) ?
  O3 Na6 O9 2_554 . . 139(2) ?
  O3 Na6 O15 2_554 . 2_554 86.4(7) ?
  O5 Na6 O6 3_565 . 2_554 109.2(19) ?
  O5 Na6 O8 3_565 . 3_555 52.0(11) ?
  O5 Na6 O9 3_565 . . 139.7(14) ?
  O5 Na6 O15 3_565 . 2_554 130(3) ?
  O6 Na6 O8 2_554 . 3_555 157.5(13) ?
  O6 Na6 O9 2_554 . . 93(2) ?
  O6 Na6 O15 2_554 . 2_554 100.4(14) ?
  O8 Na6 O9 3_555 . . 109(2) ?
  O8 Na6 O15 3_555 . 2_554 87(2) ?
  O9 Na6 O15 . . 2_554 74.3(10) ?
  O3 Na6' O5 2_554 . 3_565 80.5(8) ?
  O3 Na6' O6 2_554 . 2_554 52.3(6) ?
  O3 Na6' O8 2_554 . 3_555 113.4(9) ?
  O3 Na6' O9 2_554 . . 129.3(12) ?
  O3 Na6' O15 2_554 . 2_554 88.4(8) ?
  O5 Na6' O6 3_565 . 2_554 102.5(10) ?
  O5 Na6' O8 3_565 . 3_555 57.0(6) ?
  O5 Na6' O9 3_565 . . 136.4(10) ?
  O5 Na6' O15 3_565 . 2_554 145.0(11) ?
  O6 Na6' O8 2_554 . 3_555 158.7(12) ?
  O6 Na6' O9 2_554 . . 81.9(9) ?
  O6 Na6' O15 2_554 . 2_554 96.3(10) ?
  O8 Na6' O9 3_555 . . 116.3(12) ?
  O8 Na6' O15 3_555 . 2_554 99.0(9) ?
  O9 Na6' O15 . . 2_554 74.9(8) ?

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



