#------------------------------------------------------------------------------
#$Date: 2022-12-21 18:04:46 +0200 (Wed, 21 Dec 2022) $
#$Revision: 279974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/81/1568148.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1568148
loop_
_publ_author_name
'Zhou, Xiuquan'
'Kolluru, Venkata Surya Chaitanya'
'Xu, Wenqian'
'Wang, Luqing'
'Chang, Tieyan'
'Chen, Yu-Sheng'
'Yu, Lei'
'Wen, Jianguo'
'Chan, Maria K. Y.'
'Chung, Duck Young'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Discovery of chalcogenides structures and compositions using mixed fluxes
;
_journal_issue                   7938
_journal_name_full               Nature
_journal_page_first              72
_journal_page_last               77
_journal_paper_doi               10.1038/s41586-022-05307-7
_journal_volume                  612
_journal_year                    2022
_chemical_formula_moiety         '0.5(Ba18 Cu26.92 Na8 O16 S24)'
_chemical_formula_sum            'Ba9 Cu13.46 Na4 O8 S12'
_chemical_formula_weight         2695.99
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_audit_contact_author_name
;
;
_audit_creation_date             2021-09-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.247(3)
_cell_length_b                   20.247(3)
_cell_length_c                   3.9958(8)
_cell_measurement_reflns_used    8817
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.4
_cell_measurement_theta_min      8.1
_cell_volume                     1638.0(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.2129
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1255
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.204
_diffrn_reflns_theta_min         4.026
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.985
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.466
_exptl_crystal_description       needle
_exptl_crystal_F_000             2389
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.245
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.419
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.419
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0204P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0529
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                551
_reflns_number_total             1255
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            XIX_Ba9Cu13.46Na4O8S12.cif
_cod_data_source_block           XIX
_cod_original_cell_volume        1638.1(6)
_cod_database_code               1568148
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba01 Ba 0.61897(5) 0.34660(4) 1.500000 0.0087(2) Uani 1 2 d S T P . .
Ba02 Ba 0.78760(4) 0.46066(5) 0.500000 0.0106(2) Uani 1 2 d S T P . .
Ba03 Ba 0.500000 0.500000 0.500000 0.0159(5) Uani 1 8 d S T P . .
Cu04 Cu 0.94052(9) 0.38987(9) -0.500000 0.0172(4) Uani 1 2 d S T P . .
Cu05 Cu 0.86575(10) 0.32751(9) -1.000000 0.0206(5) Uani 1 2 d S T P . .
Cu06 Cu 0.71197(11) 0.22185(10) -1.000000 0.0227(5) Uani 1 2 d S T P . .
S007 S 0.74860(19) 0.33667(19) -1.000000 0.0103(9) Uani 1 2 d S T P . .
S008 S 0.91181(19) 0.27536(18) -0.500000 0.0119(9) Uani 1 2 d S T P . .
S009 S 0.90617(19) 0.4411(2) 0.000000 0.0134(10) Uani 1 2 d S T P . .
Cu00 Cu 1.000000 0.500000 0.250000 0.104(4) Uani 0.730(13) 4 d S T P . .
Na00 Na 0.6304(3) 0.4830(3) 1.000000 0.0064(11) Uani 1 2 d S T P . .
O00C O 0.5642(5) 0.4169(5) 1.000000 0.014(2) Uani 1 2 d S T P . .
O00D O 0.6632(5) 0.4777(6) 0.500000 0.104(10) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S007 Ba01 S007 74.40(8) 1_558 1_557
S007 Ba01 Na00 107.05(7) 1_557 11_567
S007 Ba01 Na00 69.01(11) 1_558 1_556
S007 Ba01 Na00 110.42(10) 1_557 1_556
S007 Ba01 Na00 175.51(11) 1_557 11_568
S007 Ba01 Na00 107.05(7) 1_558 11_568
S007 Ba01 Na00 175.51(11) 1_558 11_567
S007 Ba01 Na00 110.42(10) 1_558 .
S007 Ba01 Na00 69.01(11) 1_557 .
S008 Ba01 S007 74.53(9) 13_655 1_557
S008 Ba01 S007 118.66(9) 13_656 1_557
S008 Ba01 S007 74.53(9) 13_656 1_558
S008 Ba01 S007 118.66(9) 13_655 1_558
S008 Ba01 S008 76.22(8) 13_655 13_656
S008 Ba01 Na00 65.78(11) 13_655 11_567
S008 Ba01 Na00 172.16(12) 13_656 .
S008 Ba01 Na00 105.60(7) 13_656 1_556
S008 Ba01 Na00 107.95(10) 13_655 11_568
S008 Ba01 Na00 105.60(7) 13_655 .
S008 Ba01 Na00 172.16(12) 13_655 1_556
S008 Ba01 Na00 107.95(10) 13_656 11_567
S008 Ba01 Na00 65.78(11) 13_656 11_568
Na00 Ba01 Na00 66.70(16) 1_556 11_568
Na00 Ba01 Na00 106.56(16) 1_556 11_567
Na00 Ba01 Na00 106.57(16) . 11_568
Na00 Ba01 Na00 66.70(16) . 11_567
Na00 Ba01 Na00 71.18(11) 11_567 11_568
Na00 Ba01 Na00 71.57(11) . 1_556
O00C Ba01 S007 84.87(19) . 1_557
O00C Ba01 S007 143.9(2) . 1_558
O00C Ba01 S007 84.87(19) 1_556 1_558
O00C Ba01 S007 143.9(2) 1_556 1_557
O00C Ba01 S008 141.5(2) . 13_656
O00C Ba01 S008 82.3(2) 1_556 13_656
O00C Ba01 S008 141.5(2) 1_556 13_655
O00C Ba01 S008 82.3(2) . 13_655
O00C Ba01 Na00 33.5(2) . .
O00C Ba01 Na00 92.0(2) 1_556 .
O00C Ba01 Na00 33.5(2) . 11_567
O00C Ba01 Na00 91.72(19) 1_556 11_567
O00C Ba01 Na00 91.72(19) . 11_568
O00C Ba01 Na00 92.0(2) . 1_556
O00C Ba01 Na00 33.5(2) 1_556 11_568
O00C Ba01 Na00 33.5(2) 1_556 1_556
O00C Ba01 O00C 95.8(3) . 1_556
O00C Ba01 O00D 68.0(2) 1_556 11_567
O00C Ba01 O00D 68.0(2) . 11_567
O00C Ba01 O00D 68.3(3) 1_556 1_556
O00C Ba01 O00D 68.3(3) . 1_556
O00D Ba01 S007 142.01(6) 11_567 1_557
O00D Ba01 S007 142.01(6) 11_567 1_558
O00D Ba01 S007 78.69(18) 1_556 1_557
O00D Ba01 S007 78.69(18) 1_556 1_558
O00D Ba01 S008 141.67(5) 1_556 13_656
O00D Ba01 S008 141.67(5) 1_556 13_655
O00D Ba01 S008 75.83(18) 11_567 13_656
O00D Ba01 S008 75.83(18) 11_567 13_655
O00D Ba01 Na00 97.3(2) 1_556 11_568
O00D Ba01 Na00 97.3(2) 1_556 11_567
O00D Ba01 Na00 38.03(9) 1_556 1_556
O00D Ba01 Na00 97.09(19) 11_567 1_556
O00D Ba01 Na00 37.76(9) 11_567 11_567
O00D Ba01 Na00 97.09(19) 11_567 .
O00D Ba01 Na00 37.76(9) 11_567 11_568
O00D Ba01 Na00 38.03(9) 1_556 .
O00D Ba01 O00D 112.6(4) 1_556 11_567
Cu04 Ba02 Cu04 72.77(6) 1_556 15_565
Cu04 Ba02 Cu04 69.51(4) 15_565 15_564
Cu04 Ba02 Cu04 72.77(6) 1_556 15_564
Cu04 Ba02 Cu05 101.90(5) 1_556 15_564
Cu04 Ba02 Cu05 46.47(3) 15_564 15_564
Cu04 Ba02 Cu05 46.47(3) 15_565 15_564
Cu04 Ba02 Cu06 65.02(5) 1_556 13_654
Cu04 Ba02 Cu06 124.72(4) 15_564 13_654
Cu04 Ba02 Cu06 124.72(4) 15_565 13_654
Cu05 Ba02 Cu06 166.92(5) 15_564 13_654
S007 Ba02 Cu04 84.13(8) 1_557 1_556
S007 Ba02 Cu04 156.88(8) 1_556 15_565
S007 Ba02 Cu04 156.88(8) 1_557 15_564
S007 Ba02 Cu04 103.31(5) 1_557 15_565
S007 Ba02 Cu04 84.13(8) 1_556 1_556
S007 Ba02 Cu04 103.31(5) 1_556 15_564
S007 Ba02 Cu05 142.56(4) 1_557 15_564
S007 Ba02 Cu05 142.56(4) 1_556 15_564
S007 Ba02 Cu06 40.61(5) 1_556 13_654
S007 Ba02 Cu06 40.61(5) 1_557 13_654
S007 Ba02 S007 74.41(8) 1_556 1_557
S008 Ba02 Cu04 113.58(7) 15_565 1_556
S008 Ba02 Cu04 113.58(7) 15_564 1_556
S008 Ba02 Cu04 86.69(6) 15_565 15_564
S008 Ba02 Cu04 86.69(6) 15_564 15_565
S008 Ba02 Cu04 41.11(7) 15_564 15_564
S008 Ba02 Cu04 41.11(7) 15_565 15_565
S008 Ba02 Cu05 41.27(5) 15_565 15_564
S008 Ba02 Cu05 41.27(5) 15_564 15_564
S008 Ba02 Cu06 142.07(4) 15_564 13_654
S008 Ba02 Cu06 142.07(4) 15_565 13_654
S008 Ba02 S007 161.82(10) 15_565 1_556
S008 Ba02 S007 102.25(6) 15_565 1_557
S008 Ba02 S007 102.25(6) 15_564 1_556
S008 Ba02 S007 161.82(10) 15_564 1_557
S008 Ba02 S008 75.21(8) 15_565 15_564
S009 Ba02 Cu04 89.03(7) 1_556 15_564
S009 Ba02 Cu04 41.85(5) 1_556 1_556
S009 Ba02 Cu04 41.85(5) . 1_556
S009 Ba02 Cu04 42.24(8) . 15_564
S009 Ba02 Cu04 42.24(8) 1_556 15_565
S009 Ba02 Cu04 89.03(7) . 15_565
S009 Ba02 Cu05 87.24(8) 1_556 15_564
S009 Ba02 Cu05 87.24(8) . 15_564
S009 Ba02 Cu06 82.66(8) 1_556 13_654
S009 Ba02 Cu06 82.66(8) . 13_654
S009 Ba02 S007 72.71(8) . 1_556
S009 Ba02 S007 118.05(8) 1_556 1_556
S009 Ba02 S007 72.71(8) 1_556 1_557
S009 Ba02 S007 118.05(8) . 1_557
S009 Ba02 S008 122.97(9) 1_556 15_564
S009 Ba02 S008 122.97(9) . 15_565
S009 Ba02 S008 76.69(9) . 15_564
S009 Ba02 S008 76.69(9) 1_556 15_565
S009 Ba02 S009 78.78(9) . 1_556
O00D Ba02 Cu04 120.5(2) . 15_564
O00D Ba02 Cu04 162.9(3) . 1_556
O00D Ba02 Cu04 120.5(2) . 15_565
O00D Ba02 Cu05 95.2(3) . 15_564
O00D Ba02 Cu06 97.9(3) . 13_654
O00D Ba02 S007 82.3(2) . 1_556
O00D Ba02 S007 82.3(2) . 1_557
O00D Ba02 S008 79.5(2) . 15_564
O00D Ba02 S008 79.5(2) . 15_565
O00D Ba02 S009 140.59(5) . 1_556
O00D Ba02 S009 140.58(5) . .
Na00 Ba03 Na00 111.11(6) 9_666 11_567
Na00 Ba03 Na00 68.89(6) 11_566 9_666
Na00 Ba03 Na00 106.24(12) 3_655 11_567
Na00 Ba03 Na00 111.11(6) 3_655 9_666
Na00 Ba03 Na00 73.76(12) 11_566 11_567
Na00 Ba03 Na00 180.00(12) 11_566 3_655
O00C Ba03 Na00 34.7(2) 1_554 11_566
O00C Ba03 Na00 145.3(2) 3_655 9_666
O00C Ba03 Na00 145.5(2) 3_655 11_566
O00C Ba03 Na00 34.5(2) 11_567 11_567
O00C Ba03 Na00 90.03(18) . 3_655
O00C Ba03 Na00 90.11(17) 11_567 3_655
O00C Ba03 Na00 34.7(2) 11_566 9_666
O00C Ba03 Na00 89.89(17) 3_654 3_655
O00C Ba03 Na00 89.89(17) 9_667 9_666
O00C Ba03 Na00 89.97(18) 9_666 3_655
O00C Ba03 Na00 34.7(2) 9_667 3_655
O00C Ba03 Na00 90.11(17) 3_654 11_566
O00C Ba03 Na00 89.89(17) 11_567 11_566
O00C Ba03 Na00 89.97(18) 11_567 9_666
O00C Ba03 Na00 90.03(18) 3_654 9_666
O00C Ba03 Na00 90.03(18) 9_667 11_567
O00C Ba03 Na00 145.5(2) . 9_666
O00C Ba03 Na00 90.03(18) 9_666 11_566
O00C Ba03 Na00 34.5(2) 11_566 11_566
O00C Ba03 Na00 145.3(2) 9_667 11_566
O00C Ba03 Na00 90.11(17) 3_655 11_567
O00C Ba03 Na00 89.97(18) . 11_566
O00C Ba03 Na00 89.97(18) 1_554 11_567
O00C Ba03 Na00 145.3(2) 9_666 11_567
O00C Ba03 Na00 145.5(2) 3_654 11_567
O00C Ba03 Na00 145.5(2) 11_566 3_655
O00C Ba03 Na00 34.7(2) . 11_567
O00C Ba03 Na00 34.5(2) 9_666 9_666
O00C Ba03 Na00 90.11(17) 1_554 9_666
O00C Ba03 Na00 34.5(2) 3_655 3_655
O00C Ba03 Na00 89.89(17) 11_566 11_567
O00C Ba03 Na00 145.3(2) 1_554 3_655
O00C Ba03 O00C 180.0(4) 11_566 3_655
O00C Ba03 O00C 62.04(16) 11_566 1_554
O00C Ba03 O00C 62.04(16) 11_567 .
O00C Ba03 O00C 62.04(16) 3_655 9_667
O00C Ba03 O00C 93.6(3) 9_667 .
O00C Ba03 O00C 86.4(3) 3_655 3_654
O00C Ba03 O00C 117.96(16) 11_566 9_667
O00C Ba03 O00C 180.0(4) 11_567 3_654
O00C Ba03 O00C 62.04(16) 3_655 .
O00C Ba03 O00C 93.6(3) 3_655 11_567
O00C Ba03 O00C 86.4(3) 1_554 .
O00C Ba03 O00C 62.04(15) 11_566 9_666
O00C Ba03 O00C 180.0 9_667 1_554
O00C Ba03 O00C 180.0 9_666 .
O00C Ba03 O00C 62.04(16) 3_654 9_666
O00C Ba03 O00C 117.96(15) 3_655 9_666
O00C Ba03 O00C 86.4(3) 11_566 11_567
O00C Ba03 O00C 117.96(15) 3_655 1_554
O00C Ba03 O00C 62.04(15) 9_667 11_567
O00C Ba03 O00C 86.4(3) 9_667 9_666
O00C Ba03 O00C 93.6(3) 11_566 3_654
O00C Ba03 O00C 117.96(16) 1_554 11_567
O00C Ba03 O00C 117.96(15) 9_667 3_654
O00C Ba03 O00C 93.6(3) 1_554 9_666
O00C Ba03 O00C 62.04(16) 1_554 3_654
O00C Ba03 O00C 117.96(15) 3_654 .
O00C Ba03 O00C 117.96(16) 11_567 9_666
O00C Ba03 O00C 117.96(16) 11_566 .
Ba02 Cu04 Ba02 140.02(3) 1_554 7_644
Ba02 Cu04 Ba02 140.02(3) 1_554 7_643
Ba02 Cu04 Ba02 69.51(4) 7_643 7_644
Cu05 Cu04 Ba02 72.51(5) 1_556 1_554
Cu05 Cu04 Ba02 68.68(5) 1_556 7_644
Cu05 Cu04 Ba02 68.68(5) . 7_643
Cu05 Cu04 Ba02 116.61(7) 1_556 7_643
Cu05 Cu04 Ba02 72.51(5) . 1_554
Cu05 Cu04 Ba02 116.61(7) . 7_644
Cu05 Cu04 Cu05 90.77(8) . 1_556
S008 Cu04 Ba02 64.26(8) . 7_644
S008 Cu04 Ba02 100.77(10) . 1_554
S008 Cu04 Ba02 64.26(8) . 7_643
S008 Cu04 Cu05 55.42(7) . .
S008 Cu04 Cu05 55.42(7) . 1_556
S008 Cu04 S009 111.92(15) . 7_644
S008 Cu04 Cu00 154.36(6) . 1_554
S008 Cu04 Cu00 154.36(6) . 9_765
S009 Cu04 Ba02 60.99(8) 7_644 7_644
S009 Cu04 Ba02 63.08(9) 1_554 1_554
S009 Cu04 Ba02 147.32(12) 7_644 1_554
S009 Cu04 Ba02 155.78(10) . 7_643
S009 Cu04 Ba02 155.78(10) 1_554 7_644
S009 Cu04 Ba02 60.99(8) 7_644 7_643
S009 Cu04 Ba02 63.08(9) . 1_554
S009 Cu04 Ba02 86.85(9) . 7_644
S009 Cu04 Ba02 86.85(9) 1_554 7_643
S009 Cu04 Cu05 55.60(10) 1_554 .
S009 Cu04 Cu05 129.97(12) 1_554 1_556
S009 Cu04 Cu05 126.56(7) 7_644 1_556
S009 Cu04 Cu05 129.97(12) . .
S009 Cu04 Cu05 55.60(10) . 1_556
S009 Cu04 Cu05 126.56(7) 7_644 .
S009 Cu04 S008 110.80(11) 1_554 .
S009 Cu04 S008 110.80(11) . .
S009 Cu04 S009 116.00(18) 1_554 .
S009 Cu04 S009 103.44(14) 1_554 7_644
S009 Cu04 S009 103.44(14) . 7_644
S009 Cu04 Cu00 56.66(9) 7_644 9_765
S009 Cu04 Cu00 94.66(11) . 1_554
S009 Cu04 Cu00 57.27(9) 1_554 1_554
S009 Cu04 Cu00 94.66(11) 1_554 9_765
S009 Cu04 Cu00 57.27(9) . 9_765
S009 Cu04 Cu00 56.66(9) 7_644 1_554
Cu00 Cu04 Ba02 91.27(4) 9_765 7_644
Cu00 Cu04 Ba02 116.12(6) 9_765 7_643
Cu00 Cu04 Ba02 116.12(6) 1_554 7_644
Cu00 Cu04 Ba02 93.29(5) 1_554 1_554
Cu00 Cu04 Ba02 93.29(5) 9_765 1_554
Cu00 Cu04 Ba02 91.27(4) 1_554 7_643
Cu00 Cu04 Cu05 110.22(4) 1_554 .
Cu00 Cu04 Cu05 150.20(6) 1_554 1_556
Cu00 Cu04 Cu05 150.20(6) 9_765 .
Cu00 Cu04 Cu05 110.22(4) 9_765 1_556
Cu00 Cu04 Cu00 43.02(3) 9_765 1_554
Ba01 Cu05 Ba02 139.57(4) 13_655 1_553
Ba01 Cu05 Ba02 139.57(4) 13_655 1_554
Ba01 Cu05 Ba02 72.04(4) 13_655 7_643
Ba02 Cu05 Ba02 125.34(5) 7_643 1_554
Ba02 Cu05 Ba02 125.34(5) 7_643 1_553
Ba02 Cu05 Ba02 65.17(4) 1_554 1_553
Cu04 Cu05 Ba01 113.64(6) . 13_655
Cu04 Cu05 Ba01 113.64(6) 1_554 13_655
Cu04 Cu05 Ba02 64.86(5) . 7_643
Cu04 Cu05 Ba02 61.30(5) 1_554 1_553
Cu04 Cu05 Ba02 61.30(5) . 1_554
Cu04 Cu05 Ba02 64.86(5) 1_554 7_643
Cu04 Cu05 Ba02 106.65(7) . 1_553
Cu04 Cu05 Ba02 106.65(7) 1_554 1_554
Cu04 Cu05 Cu04 90.77(8) . 1_554
Cu06 Cu05 Ba01 71.70(6) 13_652 13_655
Cu06 Cu05 Ba01 71.70(6) 13_653 13_655
Cu06 Cu05 Ba02 118.63(6) 13_652 7_643
Cu06 Cu05 Ba02 68.07(5) 13_652 1_553
Cu06 Cu05 Ba02 118.63(6) 13_653 7_643
Cu06 Cu05 Ba02 114.46(7) 13_652 1_554
Cu06 Cu05 Ba02 68.07(5) 13_653 1_554
Cu06 Cu05 Ba02 114.46(7) 13_653 1_553
Cu06 Cu05 Cu04 87.40(5) 13_652 1_554
Cu06 Cu05 Cu04 174.63(9) 13_653 1_554
Cu06 Cu05 Cu04 87.40(5) 13_653 .
Cu06 Cu05 Cu04 174.63(9) 13_652 .
Cu06 Cu05 Cu06 93.97(9) 13_652 13_653
S007 Cu05 Ba01 99.48(11) . 13_655
S007 Cu05 Ba02 171.52(12) . 7_643
S007 Cu05 Ba02 61.19(8) . 1_554
S007 Cu05 Ba02 61.19(8) . 1_553
S007 Cu05 Cu04 120.18(8) . 1_554
S007 Cu05 Cu04 120.18(8) . .
S007 Cu05 Cu06 56.94(7) . 13_652
S007 Cu05 Cu06 56.94(7) . 13_653
S007 Cu05 S008 114.46(11) . 1_554
S007 Cu05 S008 114.46(11) . .
S007 Cu05 S009 105.13(14) . 1_554
S008 Cu05 Ba01 62.38(9) . 13_655
S008 Cu05 Ba01 62.38(9) 1_554 13_655
S008 Cu05 Ba02 156.45(9) . 1_553
S008 Cu05 Ba02 62.06(9) 1_554 7_643
S008 Cu05 Ba02 92.09(8) 1_554 1_553
S008 Cu05 Ba02 92.09(8) . 1_554
S008 Cu05 Ba02 156.45(9) 1_554 1_554
S008 Cu05 Ba02 62.06(9) . 7_643
S008 Cu05 Cu04 53.61(9) 1_554 1_554
S008 Cu05 Cu04 53.61(9) . .
S008 Cu05 Cu04 124.77(12) . 1_554
S008 Cu05 Cu04 124.77(12) 1_554 .
S008 Cu05 Cu06 131.24(12) 1_554 13_653
S008 Cu05 Cu06 57.60(10) 1_554 13_652
S008 Cu05 Cu06 131.25(12) . 13_652
S008 Cu05 Cu06 57.60(10) . 13_653
S008 Cu05 S008 109.62(16) . 1_554
S009 Cu05 Ba01 155.39(12) 1_554 13_655
S009 Cu05 Ba02 57.21(8) 1_554 1_553
S009 Cu05 Ba02 57.21(8) 1_554 1_554
S009 Cu05 Ba02 83.35(10) 1_554 7_643
S009 Cu05 Cu04 52.79(6) 1_554 .
S009 Cu05 Cu04 52.79(6) 1_554 1_554
S009 Cu05 Cu06 122.53(8) 1_554 13_652
S009 Cu05 Cu06 122.53(8) 1_554 13_653
S009 Cu05 S008 106.19(10) 1_554 .
S009 Cu05 S008 106.20(10) 1_554 1_554
Ba01 Cu06 Ba01 136.22(4) 13_655 1_553
Ba01 Cu06 Ba01 136.22(4) 13_655 1_552
Ba01 Cu06 Ba01 64.76(4) 1_553 1_552
Ba01 Cu06 Ba02 67.82(4) 13_655 13_654
Ba02 Cu06 Ba01 132.71(5) 13_654 1_552
Ba02 Cu06 Ba01 132.71(5) 13_654 1_553
Cu05 Cu06 Ba01 113.36(6) 13_653 13_655
Cu05 Cu06 Ba01 110.40(7) 13_652 1_553
Cu05 Cu06 Ba01 64.24(5) 13_653 1_553
Cu05 Cu06 Ba01 110.40(7) 13_653 1_552
Cu05 Cu06 Ba01 64.24(5) 13_652 1_552
Cu05 Cu06 Ba01 113.36(6) 13_652 13_655
Cu05 Cu06 Ba02 68.63(6) 13_653 13_654
Cu05 Cu06 Ba02 68.63(6) 13_652 13_654
Cu05 Cu06 Cu05 93.97(9) 13_652 13_653
Cu05 Cu06 Cu06 177.09(13) 13_652 13_653
Cu05 Cu06 Cu06 86.75(5) 13_652 13_652
Cu05 Cu06 Cu06 86.75(5) 13_653 13_653
Cu05 Cu06 Cu06 177.09(13) 13_653 13_652
Cu06 Cu06 Ba01 112.87(10) 13_652 1_553
Cu06 Cu06 Ba01 112.87(10) 13_653 1_552
Cu06 Cu06 Ba01 68.83(8) 13_652 13_655
Cu06 Cu06 Ba01 67.39(7) 13_652 1_552
Cu06 Cu06 Ba01 68.83(8) 13_653 13_655
Cu06 Cu06 Ba01 67.39(7) 13_653 1_553
Cu06 Cu06 Ba02 114.23(9) 13_653 13_654
Cu06 Cu06 Ba02 114.23(9) 13_652 13_654
Cu06 Cu06 Cu06 92.40(13) 13_653 13_652
S007 Cu06 Ba01 60.55(8) . 1_553
S007 Cu06 Ba01 94.35(11) . 13_655
S007 Cu06 Ba01 61.16(9) 13_652 13_655
S007 Cu06 Ba01 157.87(9) 13_653 1_552
S007 Cu06 Ba01 93.16(8) 13_652 1_552
S007 Cu06 Ba01 93.16(8) 13_653 1_553
S007 Cu06 Ba01 157.87(9) 13_652 1_553
S007 Cu06 Ba01 61.16(9) 13_653 13_655
S007 Cu06 Ba01 60.55(8) . 1_552
S007 Cu06 Ba02 61.11(9) 13_653 13_654
S007 Cu06 Ba02 61.11(9) 13_652 13_654
S007 Cu06 Ba02 162.17(12) . 13_654
S007 Cu06 Cu05 127.27(12) 13_653 13_652
S007 Cu06 Cu05 127.27(12) 13_652 13_653
S007 Cu06 Cu05 54.27(10) 13_653 13_653
S007 Cu06 Cu05 121.57(8) . 13_653
S007 Cu06 Cu05 121.57(8) . 13_652
S007 Cu06 Cu05 54.27(10) 13_652 13_652
S007 Cu06 Cu06 55.85(8) . 13_652
S007 Cu06 Cu06 55.30(9) 13_653 13_653
S007 Cu06 Cu06 127.22(15) 13_653 13_652
S007 Cu06 Cu06 55.85(8) . 13_653
S007 Cu06 Cu06 127.22(15) 13_652 13_653
S007 Cu06 Cu06 55.30(9) 13_652 13_652
S007 Cu06 S007 111.15(11) . 13_653
S007 Cu06 S007 108.86(16) 13_652 13_653
S007 Cu06 S007 111.15(11) . 13_652
S007 Cu06 S008 106.41(15) . 13_653
S007 Cu06 S008 109.62(11) 13_653 13_653
S007 Cu06 S008 109.62(11) 13_652 13_653
S008 Cu06 Ba01 58.68(8) 13_653 1_553
S008 Cu06 Ba01 58.68(8) 13_653 1_552
S008 Cu06 Ba01 159.24(11) 13_653 13_655
S008 Cu06 Ba02 91.42(10) 13_653 13_654
S008 Cu06 Cu05 55.43(6) 13_653 13_653
S008 Cu06 Cu05 55.43(6) 13_653 13_652
S008 Cu06 Cu06 123.16(10) 13_653 13_652
S008 Cu06 Cu06 123.16(10) 13_653 13_653
Ba01 S007 Ba01 74.40(8) 1_552 1_553
Ba02 S007 Ba01 120.60(12) 1_554 1_552
Ba02 S007 Ba01 77.17(6) 1_554 1_553
Ba02 S007 Ba01 120.60(12) 1_553 1_553
Ba02 S007 Ba01 77.17(6) 1_553 1_552
Ba02 S007 Ba02 74.41(8) 1_554 1_553
Cu05 S007 Ba01 142.80(4) . 1_552
Cu05 S007 Ba01 142.80(4) . 1_553
Cu05 S007 Ba02 79.69(10) . 1_553
Cu05 S007 Ba02 79.69(10) . 1_554
Cu05 S007 Cu06 103.22(16) . .
Cu05 S007 Cu06 68.80(10) . 13_653
Cu05 S007 Cu06 68.80(10) . 13_652
Cu06 S007 Ba01 78.22(7) 13_653 1_553
Cu06 S007 Ba01 79.43(9) . 1_552
Cu06 S007 Ba01 78.22(7) 13_652 1_552
Cu06 S007 Ba01 141.20(15) 13_652 1_553
Cu06 S007 Ba01 79.43(9) . 1_553
Cu06 S007 Ba01 141.20(15) 13_653 1_552
Cu06 S007 Ba02 142.80(4) . 1_554
Cu06 S007 Ba02 78.29(7) 13_652 1_553
Cu06 S007 Ba02 141.32(15) 13_653 1_553
Cu06 S007 Ba02 78.29(7) 13_653 1_554
Cu06 S007 Ba02 141.32(15) 13_652 1_554
Cu06 S007 Ba02 142.80(4) . 1_553
Cu06 S007 Cu06 68.85(11) . 13_653
Cu06 S007 Cu06 68.85(11) . 13_652
Cu06 S007 Cu06 108.86(16) 13_652 13_653
Ba01 S008 Ba01 76.22(8) 13_655 13_656
Ba01 S008 Ba02 125.89(12) 13_656 7_643
Ba01 S008 Ba02 80.38(5) 13_655 7_643
Ba01 S008 Ba02 125.89(12) 13_655 7_644
Ba01 S008 Ba02 80.38(5) 13_656 7_644
Ba02 S008 Ba02 75.21(8) 7_644 7_643
Cu04 S008 Ba01 141.89(4) . 13_655
Cu04 S008 Ba01 141.89(4) . 13_656
Cu04 S008 Ba02 74.63(9) . 7_643
Cu04 S008 Ba02 74.63(9) . 7_644
Cu04 S008 Cu05 70.97(10) . .
Cu04 S008 Cu05 70.97(10) . 1_556
Cu04 S008 Cu06 102.79(15) . 13_653
Cu05 S008 Ba01 139.50(15) 1_556 13_655
Cu05 S008 Ba01 75.62(6) 1_556 13_656
Cu05 S008 Ba01 75.62(6) . 13_655
Cu05 S008 Ba01 139.50(15) . 13_656
Cu05 S008 Ba02 76.68(7) 1_556 7_644
Cu05 S008 Ba02 140.08(15) . 7_644
Cu05 S008 Ba02 76.67(7) . 7_643
Cu05 S008 Ba02 140.08(15) 1_556 7_643
Cu05 S008 Cu05 109.62(16) 1_556 .
Cu05 S008 Cu06 66.97(10) 1_556 13_653
Cu05 S008 Cu06 66.98(10) . 13_653
Cu06 S008 Ba01 79.90(9) 13_653 13_655
Cu06 S008 Ba01 79.90(9) 13_653 13_656
Cu06 S008 Ba02 141.88(5) 13_653 7_643
Cu06 S008 Ba02 141.88(5) 13_653 7_644
Ba02 S009 Ba02 78.78(9) . 1_554
Cu04 S009 Ba02 75.07(6) 1_556 .
Cu04 S009 Ba02 76.77(10) 15_564 .
Cu04 S009 Ba02 76.77(10) 15_564 1_554
Cu04 S009 Ba02 144.95(15) . .
Cu04 S009 Ba02 75.07(6) . 1_554
Cu04 S009 Ba02 144.95(15) 1_556 1_554
Cu04 S009 Cu04 118.44(10) 1_556 15_564
Cu04 S009 Cu04 118.44(10) . 15_564
Cu04 S009 Cu04 116.00(18) . 1_556
Cu04 S009 Cu05 152.57(19) 15_564 1_556
Cu04 S009 Cu05 71.60(11) 1_556 1_556
Cu04 S009 Cu05 71.60(11) . 1_556
Cu04 S009 Cu00 67.93(10) 15_564 .
Cu04 S009 Cu00 109.29(14) 1_556 9_765
Cu04 S009 Cu00 68.93(8) 1_556 .
Cu04 S009 Cu00 109.29(14) . .
Cu04 S009 Cu00 67.93(10) 15_564 9_765
Cu04 S009 Cu00 68.93(8) . 9_765
Cu05 S009 Ba02 82.12(10) 1_556 .
Cu05 S009 Ba02 82.12(10) 1_556 1_554
Cu05 S009 Cu00 135.82(15) 1_556 9_765
Cu05 S009 Cu00 135.82(15) 1_556 .
Cu00 S009 Ba02 105.70(7) . .
Cu00 S009 Ba02 105.70(7) 9_765 1_554
Cu00 S009 Ba02 141.89(15) 9_765 .
Cu00 S009 Ba02 141.89(15) . 1_554
Cu00 S009 Cu00 48.01(7) . 9_765
Cu04 Cu00 Cu04 136.98(3) 15_564 7_645
Cu04 Cu00 Cu04 97.728(11) 9_765 15_564
Cu04 Cu00 Cu04 97.728(10) 1_556 7_645
Cu04 Cu00 Cu04 97.728(10) 1_556 15_564
Cu04 Cu00 Cu04 136.98(3) 9_765 1_556
Cu04 Cu00 Cu04 97.728(10) 9_765 7_645
S009 Cu00 Cu04 53.80(7) 9_765 9_765
S009 Cu00 Cu04 152.73(10) 9_765 1_556
S009 Cu00 Cu04 53.80(7) . 1_556
S009 Cu00 Cu04 53.80(7) 15_565 15_564
S009 Cu00 Cu04 55.41(10) 7_645 1_556
S009 Cu00 Cu04 152.73(10) 15_565 7_645
S009 Cu00 Cu04 105.62(9) 15_565 1_556
S009 Cu00 Cu04 55.41(10) 15_565 9_765
S009 Cu00 Cu04 55.41(10) 9_765 7_645
S009 Cu00 Cu04 55.41(10) . 15_564
S009 Cu00 Cu04 53.80(7) 7_645 7_645
S009 Cu00 Cu04 105.62(9) 7_645 9_765
S009 Cu00 Cu04 105.62(9) 9_765 15_564
S009 Cu00 Cu04 152.73(10) . 9_765
S009 Cu00 Cu04 152.73(10) 7_645 15_564
S009 Cu00 Cu04 105.62(9) . 7_645
S009 Cu00 S009 99.53(3) 9_765 7_645
S009 Cu00 S009 131.99(7) 9_765 .
S009 Cu00 S009 131.99(7) 15_565 7_645
S009 Cu00 S009 99.53(3) 9_765 15_565
S009 Cu00 S009 99.53(3) 7_645 .
S009 Cu00 S009 99.52(3) 15_565 .
Cu00 Cu00 Cu04 111.512(15) 9_766 7_645
Cu00 Cu00 Cu04 68.488(15) 9_766 1_556
Cu00 Cu00 Cu04 111.512(15) 9_766 15_564
Cu00 Cu00 Cu04 68.488(15) 9_765 15_564
Cu00 Cu00 Cu04 111.512(15) 9_765 1_556
Cu00 Cu00 Cu04 68.488(15) 9_765 7_645
Cu00 Cu00 Cu04 111.512(15) 9_765 9_765
Cu00 Cu00 Cu04 68.488(15) 9_766 9_765
Cu00 Cu00 S009 114.00(4) 9_765 7_645
Cu00 Cu00 S009 66.00(3) 9_766 15_565
Cu00 Cu00 S009 114.00(4) 9_765 15_565
Cu00 Cu00 S009 66.00(4) 9_765 9_765
Cu00 Cu00 S009 66.00(3) 9_765 .
Cu00 Cu00 S009 114.00(4) 9_766 9_765
Cu00 Cu00 S009 114.00(4) 9_766 .
Cu00 Cu00 S009 66.00(3) 9_766 7_645
Cu00 Cu00 Cu00 180.0 9_766 9_765
Ba01 Na00 Ba01 176.10(19) . 3_654
Ba01 Na00 Ba01 71.57(11) 1_554 .
Ba01 Na00 Ba01 108.49(2) 1_554 3_654
Ba01 Na00 Ba01 176.10(19) 1_554 3_655
Ba01 Na00 Ba01 108.49(2) . 3_655
Ba01 Na00 Ba01 71.18(11) 3_655 3_654
Ba01 Na00 Na00 56.44(14) 3_654 3_655
Ba01 Na00 Na00 126.62(10) 3_654 11_567
Ba01 Na00 Na00 56.44(14) 3_655 3_655
Ba01 Na00 Na00 56.85(14) . 11_567
Ba01 Na00 Na00 126.62(10) 3_655 11_567
Ba01 Na00 Na00 56.85(14) 1_554 11_567
Ba01 Na00 Na00 126.82(10) 1_554 3_655
Ba01 Na00 Na00 126.82(10) . 3_655
Ba03 Na00 Ba01 71.26(8) 1_556 .
Ba03 Na00 Ba01 111.96(16) 1_556 3_654
Ba03 Na00 Ba01 112.37(16) . .
Ba03 Na00 Ba01 111.96(16) . 3_655
Ba03 Na00 Ba01 71.06(8) 1_556 3_655
Ba03 Na00 Ba01 71.26(8) . 1_554
Ba03 Na00 Ba01 112.37(16) 1_556 1_554
Ba03 Na00 Ba01 71.06(8) . 3_654
Ba03 Na00 Ba03 73.76(12) . 1_556
Ba03 Na00 Na00 55.56(3) . 11_567
Ba03 Na00 Na00 55.56(3) 1_556 11_567
Ba03 Na00 Na00 55.56(3) . 3_655
Ba03 Na00 Na00 55.56(3) 1_556 3_655
Na00 Na00 Na00 90.0 11_567 3_655
O00C Na00 Ba01 51.4(2) 3_655 3_654
O00C Na00 Ba01 131.6(3) 3_655 .
O00C Na00 Ba01 51.4(2) 3_655 3_655
O00C Na00 Ba01 51.7(2) . .
O00C Na00 Ba01 131.5(3) . 3_654
O00C Na00 Ba01 131.6(3) 3_655 1_554
O00C Na00 Ba01 51.7(2) . 1_554
O00C Na00 Ba01 131.5(3) . 3_655
O00C Na00 Ba03 60.8(3) . .
O00C Na00 Ba03 60.8(3) 3_655 1_556
O00C Na00 Ba03 60.8(3) 3_655 .
O00C Na00 Ba03 60.8(3) . 1_556
O00C Na00 Na00 7.4(3) . 11_567
O00C Na00 Na00 97.4(3) 3_655 11_567
O00C Na00 Na00 97.4(3) . 3_655
O00C Na00 Na00 7.4(3) 3_655 3_655
O00C Na00 O00C 104.7(7) . 3_655
O00C Na00 O00D 101.7(4) 3_655 1_556
O00C Na00 O00D 100.7(4) . 1_556
O00C Na00 O00D 101.7(4) 3_655 .
O00C Na00 O00D 100.7(4) . .
O00D Na00 Ba01 56.4(4) 1_556 3_655
O00D Na00 Ba01 123.4(4) . 3_655
O00D Na00 Ba01 122.3(4) . .
O00D Na00 Ba01 122.3(4) 1_556 1_554
O00D Na00 Ba01 54.9(4) 1_556 .
O00D Na00 Ba01 54.9(4) . 1_554
O00D Na00 Ba01 56.4(4) . 3_654
O00D Na00 Ba01 123.4(4) 1_556 3_654
O00D Na00 Ba03 71.7(3) . .
O00D Na00 Ba03 71.7(3) 1_556 1_556
O00D Na00 Ba03 145.5(3) . 1_556
O00D Na00 Ba03 145.5(3) 1_556 .
O00D Na00 Na00 102.6(4) 1_556 11_567
O00D Na00 Na00 103.5(4) . 3_655
O00D Na00 Na00 102.6(4) . 11_567
O00D Na00 Na00 103.5(4) 1_556 3_655
O00D Na00 O00D 142.8(6) . 1_556
Ba01 O00C Ba01 95.8(3) 1_554 .
Ba01 O00C Ba03 88.87(3) . 1_556
Ba01 O00C Ba03 175.3(3) 1_554 1_556
Ba01 O00C Ba03 88.87(3) 1_554 .
Ba01 O00C Ba03 175.3(3) . .
Ba03 O00C Ba03 86.4(3) 1_556 .
Na00 O00C Ba01 94.7(3) . 1_554
Na00 O00C Ba01 94.7(3) . .
Na00 O00C Ba01 95.1(3) 11_567 1_554
Na00 O00C Ba01 95.1(3) 11_567 .
Na00 O00C Ba03 84.7(3) . 1_556
Na00 O00C Ba03 84.7(3) . .
Na00 O00C Ba03 84.6(3) 11_567 .
Na00 O00C Ba03 84.6(3) 11_567 1_556
Na00 O00C Na00 165.3(7) . 11_567
Ba01 O00D Ba01 157.4(4) 1_554 3_654
Ba02 O00D Ba01 101.7(4) . 3_654
Ba02 O00D Ba01 100.8(4) . 1_554
Na00 O00D Ba01 85.8(4) . 3_654
Na00 O00D Ba01 85.8(4) 1_554 3_654
Na00 O00D Ba01 87.0(4) . 1_554
Na00 O00D Ba01 87.0(4) 1_554 1_554
Na00 O00D Ba02 108.6(3) . .
Na00 O00D Ba02 108.6(3) 1_554 .
Na00 O00D Na00 142.8(6) . 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba01 S007 3.305(3) 1_558
Ba01 S007 3.305(3) 1_557
Ba01 S008 3.237(3) 13_655
Ba01 S008 3.237(3) 13_656
Ba01 Na00 3.433(5) 11_568
Ba01 Na00 3.433(5) 11_567
Ba01 Na00 3.417(5) .
Ba01 Na00 3.417(5) 1_556
Ba01 O00C 2.692(7) 1_556
Ba01 O00C 2.692(7) .
Ba01 O00D 2.801(12) 1_556
Ba01 O00D 2.868(12) 11_567
Ba02 Cu04 3.5047(17) 15_565
Ba02 Cu04 3.5047(17) 15_564
Ba02 Cu04 3.412(2) 1_556
Ba02 Cu05 3.607(2) 15_564
Ba02 Cu06 3.695(2) 13_654
Ba02 S007 3.304(3) 1_557
Ba02 S007 3.304(3) 1_556
Ba02 S008 3.274(3) 15_565
Ba02 S008 3.274(3) 15_564
Ba02 S009 3.148(3) 1_556
Ba02 S009 3.148(3) .
Ba02 O00D 2.543(11) .
Ba03 Na00 3.329(4) 11_567
Ba03 Na00 3.329(4) 11_566
Ba03 Na00 3.329(4) 9_666
Ba03 Na00 3.329(4) 3_655
Ba03 O00C 2.918(7) 11_567
Ba03 O00C 2.918(7) 9_666
Ba03 O00C 2.918(7) 11_566
Ba03 O00C 2.918(7) 1_554
Ba03 O00C 2.918(7) .
Ba03 O00C 2.918(7) 9_667
Ba03 O00C 2.918(7) 3_654
Ba03 O00C 2.918(7) 3_655
Cu04 Cu05 2.8067(19) 1_556
Cu04 Cu05 2.8067(19) .
Cu04 S008 2.390(4) .
Cu04 S009 2.420(4) 7_644
Cu04 S009 2.356(2) .
Cu04 S009 2.356(2) 1_554
Cu04 Cu00 2.7241(18) 9_765
Cu04 Cu00 2.7241(18) 1_554
Cu05 Cu06 2.732(2) 13_653
Cu05 Cu06 2.732(2) 13_652
Cu05 S007 2.379(4) .
Cu05 S008 2.445(2) .
Cu05 S008 2.445(2) 1_554
Cu05 S009 2.441(4) 1_554
Cu06 Cu06 2.768(3) 13_653
Cu06 Cu06 2.768(3) 13_652
Cu06 S007 2.440(4) .
Cu06 S007 2.456(3) 13_653
Cu06 S007 2.456(3) 13_652
Cu06 S008 2.507(4) 13_653
S009 Cu00 2.456(3) .
S009 Cu00 2.456(3) 9_765
Cu00 Cu00 1.9979(4) 9_765
Cu00 Cu00 1.9979(4) 9_766
Na00 Na00 3.766(8) 11_567
Na00 Na00 3.766(8) 3_655
Na00 O00C 1.903(12) 3_655
Na00 O00C 1.895(12) .
Na00 O00D 2.108(4) .
Na00 O00D 2.108(4) 1_556
