#------------------------------------------------------------------------------
#$Date: 2022-12-21 18:11:56 +0200 (Wed, 21 Dec 2022) $
#$Revision: 279978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/81/1568152.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_1568152
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         'Ba2 Cu2 Na1.23 O1.25 S3'
_chemical_formula_sum            'Ba2 Cu2 Na1.24 O1.25 S3'
_chemical_formula_weight         546.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_audit_contact_author_name
;
;
_audit_creation_date             2022-07-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.544(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.188(2)
_cell_length_b                   4.2597(5)
_cell_length_c                   17.1110(18)
_cell_measurement_reflns_used    52801
_cell_measurement_temperature    100
_cell_measurement_theta_max      53.854
_cell_measurement_theta_min      2.136
_cell_volume                     1616.6(3)
_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      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_device_type  15-IDD
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52801
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         26.927
_diffrn_reflns_theta_min         1.068
_exptl_absorpt_coefficient_mu    15.558
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.490
_exptl_crystal_description       rod
_exptl_crystal_F_000             1933
_refine_diff_density_max         2.874
_refine_diff_density_min         -2.797
_refine_diff_density_rms         0.314
_refine_ls_extinction_coef       0.00206(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         7988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.161
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0380P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5851
_reflns_number_total             7988
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            XVIII_Ba2Cu2Na1.23O1.25S3.cif
_cod_data_source_block           XVIII
_cod_database_code               1568152
_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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 0.56871(2) 1.000000 0.43437(2) 0.01278(3) Uani 1 2 d S T P . .
Ba02 Ba 0.68515(2) 1.000000 0.64291(2) 0.01271(3) Uani 1 2 d S T P . .
Ba03 Ba 0.64691(2) 1.000000 0.90777(2) 0.01359(3) Uani 1 2 d S T P . .
Ba04 Ba 0.39033(2) 1.000000 0.83206(2) 0.01369(3) Uani 1 2 d S T P . .
Cu05 Cu 0.73201(2) 0.500000 0.78824(2) 0.01624(6) Uani 1 2 d S T P . .
Cu06 Cu 0.77645(2) 0.500000 0.54405(2) 0.02388(7) Uani 1 2 d S T P . .
Cu07 Cu 0.84129(2) 0.000000 0.67566(3) 0.02562(8) Uani 1 2 d S T P . .
Cu08 Cu 0.80168(2) 0.000000 0.94989(3) 0.02438(8) Uani 1 2 d S T P . .
S009 S 0.79396(3) 0.500000 0.68294(3) 0.01174(8) Uani 1 2 d S T P . .
S00A S 0.76051(2) 0.500000 0.91574(3) 0.01141(8) Uani 1 2 d S T P . .
S00B S 0.94295(3) 0.000000 0.70956(4) 0.01286(9) Uani 1 2 d S T P . .
S00C S 0.62958(3) 0.500000 0.76177(4) 0.01291(9) Uani 1 2 d S T P . .
S00D S 0.67366(3) 0.500000 0.49781(4) 0.01335(9) Uani 1 2 d S T P . .
S00E S 0.90625(3) 0.000000 0.97148(4) 0.01430(9) Uani 1 2 d S T P . .
Na0F Na 0.500000 1.000000 1.000000 0.0239(4) Uani 1 4 d S T P . .
Na0G Na 0.53628(6) 1.000000 0.73713(7) 0.0358(4) Uani 1 2 d S T P . .
O00H O 0.500000 0.500000 0.500000 0.0173(4) Uani 1 4 d S T P . .
O00I O 0.56229(9) 1.000000 0.60107(11) 0.0188(3) Uani 1 2 d S T P . .
O00J O 0.51912(8) 1.000000 0.86874(10) 0.0190(4) Uani 1 2 d S T P . .
Na00 Na 0.55645(11) 0.500000 0.61553(14) 0.0174(6) Uani 0.488(6) 2 d S T P . .
Na1 Na 0.51903(10) 0.500000 0.86467(15) 0.0203(7) Uani 0.480(7) 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
Cu06 Ba01 Cu07 58.426(9) 7_666 7_666
Cu06 Ba01 Cu07 58.426(9) 7_666 7_656
Cu06 Ba01 Na00 142.13(3) 7_666 5_666
Cu07 Ba01 Cu07 74.889(12) 7_666 7_656
Cu07 Ba01 Na00 133.03(4) 7_666 5_666
Cu07 Ba01 Na00 87.70(4) 7_656 5_666
S00B Ba01 Cu06 98.021(12) 7_666 7_666
S00B Ba01 Cu06 98.021(12) 7_656 7_666
S00B Ba01 Cu07 91.487(13) 7_666 7_656
S00B Ba01 Cu07 39.805(13) 7_666 7_666
S00B Ba01 Cu07 91.487(13) 7_656 7_666
S00B Ba01 Cu07 39.805(13) 7_656 7_656
S00B Ba01 S00B 81.555(17) 7_656 7_666
S00B Ba01 S00D 82.443(14) 7_666 1_565
S00B Ba01 S00D 135.014(16) 7_666 .
S00B Ba01 S00D 82.442(14) 7_656 .
S00B Ba01 S00D 135.014(16) 7_656 1_565
S00B Ba01 Na00 99.38(3) 7_666 5_666
S00B Ba01 Na00 52.18(4) 7_656 5_666
S00D Ba01 Cu06 43.586(9) . 7_666
S00D Ba01 Cu06 43.587(9) 1_565 7_666
S00D Ba01 Cu07 51.692(14) . 7_656
S00D Ba01 Cu07 51.692(14) 1_565 7_666
S00D Ba01 Cu07 99.262(14) 1_565 7_656
S00D Ba01 Cu07 99.262(13) . 7_666
S00D Ba01 S00D 79.904(16) . 1_565
S00D Ba01 Na00 172.78(4) 1_565 5_666
S00D Ba01 Na00 103.24(2) . 5_666
O00H Ba01 Cu06 119.830(7) 1_565 7_666
O00H Ba01 Cu06 119.831(6) . 7_666
O00H Ba01 Cu07 168.345(7) . 7_666
O00H Ba01 Cu07 94.342(9) 1_565 7_666
O00H Ba01 Cu07 168.345(7) 1_565 7_656
O00H Ba01 Cu07 94.342(9) . 7_656
O00H Ba01 S00B 138.508(11) 1_565 7_656
O00H Ba01 S00B 77.192(11) 1_565 7_666
O00H Ba01 S00B 77.192(11) . 7_656
O00H Ba01 S00B 138.508(11) . 7_666
O00H Ba01 S00D 76.749(11) 1_565 1_565
O00H Ba01 S00D 136.485(13) . 1_565
O00H Ba01 S00D 136.485(13) 1_565 .
O00H Ba01 S00D 76.749(11) . .
O00H Ba01 O00H 96.001(9) . 1_565
O00H Ba01 O00I 63.22(2) 1_565 5_676
O00H Ba01 O00I 63.22(2) . 5_676
O00H Ba01 Na00 40.08(3) . 5_666
O00H Ba01 Na00 96.78(3) 1_565 5_666
O00I Ba01 Cu06 88.25(4) . 7_666
O00I Ba01 Cu06 174.30(4) 5_676 7_666
O00I Ba01 Cu07 125.49(3) . 7_656
O00I Ba01 Cu07 125.49(3) . 7_666
O00I Ba01 Cu07 117.50(3) 5_676 7_656
O00I Ba01 Cu07 117.50(3) 5_676 7_666
O00I Ba01 S00B 138.435(11) . 7_666
O00I Ba01 S00B 77.72(3) 5_676 7_656
O00I Ba01 S00B 77.72(3) 5_676 7_666
O00I Ba01 S00B 138.435(11) . 7_656
O00I Ba01 S00D 138.216(13) 5_676 .
O00I Ba01 S00D 74.16(3) . .
O00I Ba01 S00D 138.216(13) 5_676 1_565
O00I Ba01 S00D 74.16(3) . 1_565
O00I Ba01 O00H 64.40(2) . .
O00I Ba01 O00H 64.40(2) . 1_565
O00I Ba01 O00I 97.45(5) . 5_676
O00I Ba01 Na00 100.28(5) . 5_666
O00I Ba01 Na00 36.79(2) 5_676 5_666
Cu05 Ba02 Cu05 77.170(11) 1_565 .
Cu05 Ba02 Cu06 78.401(10) . .
Cu05 Ba02 Cu06 125.173(11) . 1_565
Cu05 Ba02 Cu06 78.399(10) 1_565 1_565
Cu05 Ba02 Cu06 125.173(11) 1_565 .
Cu06 Ba02 Cu05 128.193(8) 7_666 1_565
Cu06 Ba02 Cu05 128.194(8) 7_666 .
Cu06 Ba02 Cu06 49.818(9) 7_666 .
Cu06 Ba02 Cu06 49.818(9) 7_666 1_565
Cu06 Ba02 Cu06 77.074(11) . 1_565
S009 Ba02 Cu05 40.052(12) 1_565 1_565
S009 Ba02 Cu05 92.577(11) . 1_565
S009 Ba02 Cu05 40.053(12) . .
S009 Ba02 Cu05 92.578(12) 1_565 .
S009 Ba02 Cu06 41.896(12) 1_565 1_565
S009 Ba02 Cu06 89.695(12) 1_565 7_666
S009 Ba02 Cu06 93.740(13) . 1_565
S009 Ba02 Cu06 93.740(13) 1_565 .
S009 Ba02 Cu06 89.695(12) . 7_666
S009 Ba02 Cu06 41.897(12) . .
S009 Ba02 S009 81.041(16) . 1_565
S00C Ba02 Cu05 40.560(13) 1_565 1_565
S00C Ba02 Cu05 93.837(13) 1_565 .
S00C Ba02 Cu05 93.838(14) . 1_565
S00C Ba02 Cu05 40.559(13) . .
S00C Ba02 Cu06 98.211(12) . .
S00C Ba02 Cu06 165.610(14) 1_565 .
S00C Ba02 Cu06 136.043(9) 1_565 7_666
S00C Ba02 Cu06 98.212(12) 1_565 1_565
S00C Ba02 Cu06 165.608(14) . 1_565
S00C Ba02 Cu06 136.043(10) . 7_666
S00C Ba02 S009 126.249(15) 1_565 .
S00C Ba02 S009 126.249(16) . 1_565
S00C Ba02 S009 74.342(15) . .
S00C Ba02 S009 74.344(14) 1_565 1_565
S00C Ba02 S00C 83.017(17) . 1_565
S00C Ba02 S00D 152.525(17) 1_565 .
S00C Ba02 S00D 152.525(17) . 1_565
S00C Ba02 S00D 91.458(13) 1_565 1_565
S00C Ba02 S00D 91.458(14) . .
S00D Ba02 Cu05 99.343(12) 1_565 1_565
S00D Ba02 Cu05 99.344(12) . .
S00D Ba02 Cu05 166.739(13) . 1_565
S00D Ba02 Cu05 166.740(13) 1_565 .
S00D Ba02 Cu06 93.731(13) . 1_565
S00D Ba02 Cu06 41.834(13) . .
S00D Ba02 Cu06 44.697(10) . 7_666
S00D Ba02 Cu06 41.836(13) 1_565 1_565
S00D Ba02 Cu06 93.731(13) 1_565 .
S00D Ba02 Cu06 44.697(10) 1_565 7_666
S00D Ba02 S009 128.506(15) . 1_565
S00D Ba02 S009 77.159(14) 1_565 1_565
S00D Ba02 S009 77.159(13) . .
S00D Ba02 S009 128.507(15) 1_565 .
S00D Ba02 S00D 81.109(17) 1_565 .
O00I Ba02 Cu05 117.48(3) . .
O00I Ba02 Cu05 117.48(3) . 1_565
O00I Ba02 Cu06 91.54(4) . 7_666
O00I Ba02 Cu06 117.35(3) . .
O00I Ba02 Cu06 117.35(3) . 1_565
O00I Ba02 S009 139.467(8) . 1_565
O00I Ba02 S009 139.466(8) . .
O00I Ba02 S00C 76.96(3) . 1_565
O00I Ba02 S00C 76.96(3) . .
O00I Ba02 S00D 75.58(3) . .
O00I Ba02 S00D 75.58(3) . 1_565
Cu05 Ba03 Cu05 74.112(11) . 1_565
Cu08 Ba03 Cu05 128.043(11) 7_657 1_565
Cu08 Ba03 Cu05 128.043(11) 7_667 .
Cu08 Ba03 Cu05 65.256(10) 1_565 1_565
Cu08 Ba03 Cu05 65.257(10) 1_565 .
Cu08 Ba03 Cu05 82.140(11) 7_657 .
Cu08 Ba03 Cu05 82.140(11) 7_667 1_565
Cu08 Ba03 Cu08 77.335(13) 7_667 7_657
Cu08 Ba03 Cu08 62.869(11) 7_657 1_565
Cu08 Ba03 Cu08 62.868(11) 7_667 1_565
S00A Ba03 Cu05 89.626(12) 1_565 .
S00A Ba03 Cu05 38.338(11) . .
S00A Ba03 Cu05 89.625(12) . 1_565
S00A Ba03 Cu05 38.338(12) 1_565 1_565
S00A Ba03 Cu08 40.989(8) 1_565 1_565
S00A Ba03 Cu08 97.654(12) . 7_667
S00A Ba03 Cu08 47.677(12) . 7_657
S00A Ba03 Cu08 47.677(12) 1_565 7_667
S00A Ba03 Cu08 40.990(8) . 1_565
S00A Ba03 Cu08 97.653(12) 1_565 7_657
S00A Ba03 S00A 80.391(15) . 1_565
S00C Ba03 Cu05 39.247(13) . .
S00C Ba03 Cu05 39.249(13) 1_565 1_565
S00C Ba03 Cu05 90.231(13) 1_565 .
S00C Ba03 Cu05 90.230(13) . 1_565
S00C Ba03 Cu08 167.115(14) . 7_667
S00C Ba03 Cu08 104.503(13) . 1_565
S00C Ba03 Cu08 104.504(13) 1_565 1_565
S00C Ba03 Cu08 99.654(13) . 7_657
S00C Ba03 Cu08 167.116(14) 1_565 7_657
S00C Ba03 Cu08 99.654(12) 1_565 7_667
S00C Ba03 S00A 121.435(15) 1_565 .
S00C Ba03 S00A 71.806(14) . .
S00C Ba03 S00A 121.434(15) . 1_565
S00C Ba03 S00A 71.807(14) 1_565 1_565
S00C Ba03 S00C 80.468(17) 1_565 .
S00E Ba03 Cu05 169.245(13) 7_667 .
S00E Ba03 Cu05 169.245(13) 7_657 1_565
S00E Ba03 Cu05 100.586(12) 7_657 .
S00E Ba03 Cu05 100.586(12) 7_667 1_565
S00E Ba03 Cu08 41.242(13) 7_657 7_657
S00E Ba03 Cu08 104.086(14) 7_657 1_565
S00E Ba03 Cu08 94.372(15) 7_667 7_657
S00E Ba03 Cu08 104.086(14) 7_667 1_565
S00E Ba03 Cu08 94.372(15) 7_657 7_667
S00E Ba03 Cu08 41.242(13) 7_667 7_667
S00E Ba03 S00A 80.726(14) 7_657 .
S00E Ba03 S00A 80.726(14) 7_667 1_565
S00E Ba03 S00A 133.972(16) 7_657 1_565
S00E Ba03 S00A 133.972(16) 7_667 .
S00E Ba03 S00C 91.244(14) 7_657 .
S00E Ba03 S00C 151.384(18) 7_657 1_565
S00E Ba03 S00C 151.385(18) 7_667 .
S00E Ba03 S00C 91.244(14) 7_667 1_565
S00E Ba03 S00E 83.018(18) 7_667 7_657
O00J Ba03 Cu05 113.68(3) . .
O00J Ba03 Cu05 113.68(3) . 1_565
O00J Ba03 Cu08 118.14(3) . 7_667
O00J Ba03 Cu08 118.14(3) . 7_657
O00J Ba03 Cu08 178.58(4) . 1_565
O00J Ba03 S00A 138.739(11) . 1_565
O00J Ba03 S00A 138.738(11) . .
O00J Ba03 S00C 74.44(3) . 1_565
O00J Ba03 S00C 74.44(3) . .
O00J Ba03 S00E 76.95(3) . 7_667
O00J Ba03 S00E 76.95(3) . 7_657
Cu07 Ba04 Cu05 64.162(8) 3_455 3_455
Cu07 Ba04 Cu05 64.162(8) 3_465 3_455
Cu07 Ba04 Cu07 73.319(12) 3_455 3_465
Cu08 Ba04 Cu05 64.140(10) 3_465 3_455
Cu08 Ba04 Cu05 64.140(9) 3_455 3_455
Cu08 Ba04 Cu07 84.587(12) 3_465 3_465
Cu08 Ba04 Cu07 84.587(11) 3_455 3_455
Cu08 Ba04 Cu07 128.301(12) 3_465 3_455
Cu08 Ba04 Cu07 128.301(12) 3_455 3_465
Cu08 Ba04 Cu08 73.459(12) 3_465 3_455
S009 Ba04 Cu05 38.836(12) 3_455 3_455
S009 Ba04 Cu07 40.375(7) 3_455 3_465
S009 Ba04 Cu07 40.375(7) 3_455 3_455
S009 Ba04 Cu08 94.697(13) 3_455 3_455
S009 Ba04 Cu08 94.697(13) 3_455 3_465
S00A Ba04 Cu05 38.234(12) 3_455 3_455
S00A Ba04 Cu07 94.270(12) 3_455 3_465
S00A Ba04 Cu07 94.270(12) 3_455 3_455
S00A Ba04 Cu08 40.647(7) 3_455 3_455
S00A Ba04 Cu08 40.647(7) 3_455 3_465
S00A Ba04 S009 77.070(17) 3_455 3_455
S00B Ba04 Cu05 103.561(12) 3_455 3_455
S00B Ba04 Cu05 103.561(13) 3_465 3_455
S00B Ba04 Cu07 39.416(13) 3_455 3_455
S00B Ba04 Cu07 90.866(14) 3_465 3_455
S00B Ba04 Cu07 39.416(13) 3_465 3_465
S00B Ba04 Cu07 90.866(14) 3_455 3_465
S00B Ba04 Cu08 167.659(13) 3_455 3_465
S00B Ba04 Cu08 100.831(12) 3_465 3_465
S00B Ba04 Cu08 167.659(13) 3_465 3_455
S00B Ba04 Cu08 100.831(11) 3_455 3_455
S00B Ba04 S009 74.624(14) 3_465 3_455
S00B Ba04 S009 74.624(15) 3_455 3_455
S00B Ba04 S00A 128.763(11) 3_455 3_455
S00B Ba04 S00A 128.763(11) 3_465 3_455
S00B Ba04 S00B 82.544(17) 3_455 3_465
S00E Ba04 Cu05 104.114(12) 3_465 3_455
S00E Ba04 Cu05 104.114(12) 3_455 3_455
S00E Ba04 Cu07 100.753(13) 3_455 3_455
S00E Ba04 Cu07 168.180(13) 3_455 3_465
S00E Ba04 Cu07 168.180(13) 3_465 3_455
S00E Ba04 Cu07 100.753(13) 3_465 3_465
S00E Ba04 Cu08 40.002(13) 3_455 3_455
S00E Ba04 Cu08 91.576(14) 3_455 3_465
S00E Ba04 Cu08 40.002(13) 3_465 3_465
S00E Ba04 Cu08 91.576(14) 3_465 3_455
S00E Ba04 S009 129.312(12) 3_455 3_455
S00E Ba04 S009 129.312(12) 3_465 3_455
S00E Ba04 S00A 75.745(14) 3_455 3_455
S00E Ba04 S00A 75.745(14) 3_465 3_455
S00E Ba04 S00B 152.322(18) 3_465 3_455
S00E Ba04 S00B 90.591(14) 3_465 3_465
S00E Ba04 S00B 152.322(18) 3_455 3_465
S00E Ba04 S00B 90.591(14) 3_455 3_455
S00E Ba04 S00E 83.125(19) 3_465 3_455
O00J Ba04 Cu05 179.66(4) . 3_455
O00J Ba04 Cu07 116.09(3) . 3_455
O00J Ba04 Cu07 116.09(3) . 3_465
O00J Ba04 Cu08 115.61(3) . 3_455
O00J Ba04 Cu08 115.61(3) . 3_465
O00J Ba04 S009 141.50(4) . 3_455
O00J Ba04 S00A 141.43(4) . 3_455
O00J Ba04 S00B 76.69(3) . 3_465
O00J Ba04 S00B 76.69(3) . 3_455
O00J Ba04 S00E 75.64(3) . 3_455
O00J Ba04 S00E 75.64(3) . 3_465
Ba02 Cu05 Ba02 77.170(11) 1_545 .
Ba02 Cu05 Ba03 83.606(9) 1_545 1_545
Ba02 Cu05 Ba03 129.815(12) . 1_545
Ba02 Cu05 Ba03 129.814(12) 1_545 .
Ba02 Cu05 Ba03 83.607(9) . .
Ba02 Cu05 Ba04 115.545(9) . 3_545
Ba02 Cu05 Ba04 115.545(9) 1_545 3_545
Ba03 Cu05 Ba03 74.113(11) 1_545 .
Ba03 Cu05 Ba04 114.594(10) . 3_545
Ba03 Cu05 Ba04 114.594(9) 1_545 3_545
S009 Cu05 Ba02 66.761(14) . .
S009 Cu05 Ba02 66.762(14) . 1_545
S009 Cu05 Ba03 142.629(6) . 1_545
S009 Cu05 Ba03 142.629(6) . .
S009 Cu05 Ba04 63.797(17) . 3_545
S009 Cu05 S00C 116.99(3) . .
S00A Cu05 Ba02 140.938(6) . .
S00A Cu05 Ba02 140.937(6) . 1_545
S00A Cu05 Ba03 65.196(14) . .
S00A Cu05 Ba03 65.196(14) . 1_545
S00A Cu05 Ba04 63.148(17) . 3_545
S00A Cu05 S009 126.94(3) . .
S00A Cu05 S00C 116.07(3) . .
S00C Cu05 Ba02 65.023(13) . 1_545
S00C Cu05 Ba02 65.023(13) . .
S00C Cu05 Ba03 64.819(14) . 1_545
S00C Cu05 Ba03 64.819(14) . .
S00C Cu05 Ba04 179.22(2) . 3_545
Ba02 Cu06 Ba01 123.329(10) 1_545 7_666
Ba02 Cu06 Ba01 79.799(10) 7_666 7_666
Ba02 Cu06 Ba01 123.329(10) . 7_666
Ba02 Cu06 Ba02 130.184(9) 7_666 1_545
Ba02 Cu06 Ba02 77.074(12) . 1_545
Ba02 Cu06 Ba02 130.183(9) 7_666 .
Cu06 Cu06 Ba01 116.928(16) 7_666 7_666
Cu06 Cu06 Ba01 116.928(16) 7_656 7_666
Cu06 Cu06 Ba02 66.663(15) 7_656 7_666
Cu06 Cu06 Ba02 119.15(2) 7_656 .
Cu06 Cu06 Ba02 63.521(13) 7_656 1_545
Cu06 Cu06 Ba02 119.15(2) 7_666 1_545
Cu06 Cu06 Ba02 66.663(15) 7_666 7_666
Cu06 Cu06 Ba02 63.520(13) 7_666 .
Cu06 Cu06 Cu06 96.97(2) 7_656 7_666
S009 Cu06 Ba01 76.071(17) . 7_666
S009 Cu06 Ba02 155.87(2) . 7_666
S009 Cu06 Ba02 65.914(13) . 1_545
S009 Cu06 Ba02 65.915(13) . .
S009 Cu06 Cu06 125.365(16) . 7_666
S009 Cu06 Cu06 125.365(16) . 7_656
S009 Cu06 S00D 102.802(18) . 7_656
S009 Cu06 S00D 102.802(18) . 7_666
S00D Cu06 Ba01 65.484(15) 7_666 7_666
S00D Cu06 Ba01 65.484(15) 7_656 7_666
S00D Cu06 Ba01 166.86(2) . 7_666
S00D Cu06 Ba02 83.364(15) 7_656 1_545
S00D Cu06 Ba02 66.455(16) 7_656 7_666
S00D Cu06 Ba02 160.110(17) 7_666 1_545
S00D Cu06 Ba02 66.455(16) 7_666 7_666
S00D Cu06 Ba02 87.06(2) . 7_666
S00D Cu06 Ba02 160.111(17) 7_656 .
S00D Cu06 Ba02 83.363(15) 7_666 .
S00D Cu06 Ba02 65.891(15) . .
S00D Cu06 Ba02 65.891(15) . 1_545
S00D Cu06 Cu06 131.46(3) 7_666 7_656
S00D Cu06 Cu06 56.560(15) . 7_656
S00D Cu06 Cu06 52.634(16) 7_656 7_656
S00D Cu06 Cu06 131.46(3) 7_656 7_666
S00D Cu06 Cu06 52.634(16) 7_666 7_666
S00D Cu06 Cu06 56.560(15) . 7_666
S00D Cu06 S009 117.07(3) . .
S00D Cu06 S00D 109.195(17) . 7_666
S00D Cu06 S00D 109.195(17) . 7_656
S00D Cu06 S00D 115.86(3) 7_666 7_656
Ba01 Cu07 Ba01 74.890(12) 7_656 7_666
Ba01 Cu07 Ba04 82.730(10) 7_666 3_545
Ba01 Cu07 Ba04 126.832(13) 7_666 3_535
Ba01 Cu07 Ba04 82.730(9) 7_656 3_535
Ba01 Cu07 Ba04 126.832(12) 7_656 3_545
Ba02 Cu07 Ba01 119.396(12) 1_545 7_666
Ba02 Cu07 Ba01 119.396(11) 1_545 7_656
Ba02 Cu07 Ba04 113.662(11) 1_545 3_535
Ba02 Cu07 Ba04 113.662(11) 1_545 3_545
Ba04 Cu07 Ba04 73.319(13) 3_545 3_535
S009 Cu07 Ba01 146.21(2) 1_545 7_666
S009 Cu07 Ba01 146.22(2) . 7_656
S009 Cu07 Ba01 75.088(16) . 7_666
S009 Cu07 Ba01 75.086(16) 1_545 7_656
S009 Cu07 Ba02 64.621(15) . 1_545
S009 Cu07 Ba02 64.622(15) 1_545 1_545
S009 Cu07 Ba04 128.41(2) 1_545 3_545
S009 Cu07 Ba04 63.410(16) 1_545 3_535
S009 Cu07 Ba04 128.41(2) . 3_535
S009 Cu07 Ba04 63.410(16) . 3_545
S009 Cu07 S009 127.05(3) 1_545 .
S00B Cu07 Ba01 64.454(15) . 7_656
S00B Cu07 Ba01 64.454(15) . 7_666
S00B Cu07 Ba02 174.71(3) . 1_545
S00B Cu07 Ba04 62.378(15) . 3_535
S00B Cu07 Ba04 62.378(15) . 3_545
S00B Cu07 S009 114.550(16) . .
S00B Cu07 S009 114.548(16) . 1_545
Ba03 Cu08 Ba03 117.132(10) 7_657 1_545
Ba03 Cu08 Ba03 117.132(11) 7_667 1_545
Ba03 Cu08 Ba03 77.335(13) 7_667 7_657
Ba03 Cu08 Ba04 126.788(13) 7_657 3_545
Ba03 Cu08 Ba04 81.462(9) 7_657 3_535
Ba03 Cu08 Ba04 126.788(13) 7_667 3_535
Ba03 Cu08 Ba04 81.462(10) 7_667 3_545
Ba03 Cu08 Ba04 116.008(12) 1_545 3_545
Ba03 Cu08 Ba04 116.008(11) 1_545 3_535
Ba04 Cu08 Ba04 73.459(12) 3_535 3_545
S00A Cu08 Ba03 148.43(2) . 7_657
S00A Cu08 Ba03 74.664(15) 1_545 7_657
S00A Cu08 Ba03 74.665(15) . 7_667
S00A Cu08 Ba03 65.230(15) 1_545 1_545
S00A Cu08 Ba03 65.229(15) . 1_545
S00A Cu08 Ba03 64.060(14) 7_657 7_657
S00A Cu08 Ba03 64.060(14) 7_657 7_667
S00A Cu08 Ba03 69.811(16) 7_657 1_545
S00A Cu08 Ba03 148.42(2) 1_545 7_667
S00A Cu08 Ba04 62.660(16) 1_545 3_535
S00A Cu08 Ba04 62.661(16) . 3_545
S00A Cu08 Ba04 127.54(2) 1_545 3_545
S00A Cu08 Ba04 141.351(8) 7_657 3_535
S00A Cu08 Ba04 127.54(2) . 3_535
S00A Cu08 Ba04 141.351(9) 7_657 3_545
S00A Cu08 S00A 90.427(18) 1_545 7_657
S00A Cu08 S00A 90.426(18) . 7_657
S00A Cu08 S00A 126.61(3) 1_545 .
S00E Cu08 Ba03 64.901(15) . 7_657
S00E Cu08 Ba03 177.17(3) . 1_545
S00E Cu08 Ba03 64.901(15) . 7_667
S00E Cu08 Ba04 61.894(16) . 3_535
S00E Cu08 Ba04 61.894(16) . 3_545
S00E Cu08 S00A 113.02(3) . 7_657
S00E Cu08 S00A 114.234(16) . 1_545
S00E Cu08 S00A 114.235(16) . .
Ba02 S009 Ba01 120.011(14) 1_545 7_666
Ba02 S009 Ba01 120.010(14) . 7_666
Ba02 S009 Ba02 81.042(16) 1_545 .
Ba02 S009 Ba04 128.514(12) . 3_545
Ba02 S009 Ba04 128.513(13) 1_545 3_545
Ba04 S009 Ba01 83.855(15) 3_545 7_666
Cu05 S009 Ba01 161.22(2) . 7_666
Cu05 S009 Ba02 73.186(15) . .
Cu05 S009 Ba02 73.185(15) . 1_545
Cu05 S009 Ba04 77.367(19) . 3_545
Cu05 S009 Cu06 133.91(3) . .
Cu05 S009 Cu07 108.393(19) . 1_565
Cu05 S009 Cu07 108.393(19) . .
Cu06 S009 Ba01 64.872(16) . 7_666
Cu06 S009 Ba02 72.189(14) . 1_545
Cu06 S009 Ba02 72.188(14) . .
Cu06 S009 Ba04 148.73(2) . 3_545
Cu07 S009 Ba01 66.415(16) 1_565 7_666
Cu07 S009 Ba01 66.414(16) . 7_666
Cu07 S009 Ba02 153.41(2) 1_565 1_545
Cu07 S009 Ba02 74.400(13) 1_565 .
Cu07 S009 Ba02 74.399(13) . 1_545
Cu07 S009 Ba02 153.41(2) . .
Cu07 S009 Ba04 76.213(17) 1_565 3_545
Cu07 S009 Ba04 76.214(18) . 3_545
Cu07 S009 Cu06 90.46(2) 1_565 .
Cu07 S009 Cu06 90.46(2) . .
Cu07 S009 Cu07 127.05(3) . 1_565
Ba03 S00A Ba03 80.392(16) 1_545 .
Ba03 S00A Ba03 116.860(13) . 7_667
Ba03 S00A Ba03 116.861(13) 1_545 7_667
Ba04 S00A Ba03 82.958(14) 3_545 7_667
Ba04 S00A Ba03 131.807(12) 3_545 .
Ba04 S00A Ba03 131.807(12) 3_545 1_545
Cu05 S00A Ba03 76.466(15) . .
Cu05 S00A Ba03 161.58(2) . 7_667
Cu05 S00A Ba03 76.465(15) . 1_545
Cu05 S00A Ba04 78.619(19) . 3_545
Cu05 S00A Cu08 133.16(3) . 7_657
Cu05 S00A Cu08 109.436(18) . .
Cu05 S00A Cu08 109.435(18) . 1_565
Cu08 S00A Ba03 65.728(16) 1_565 7_667
Cu08 S00A Ba03 65.265(17) 7_657 7_667
Cu08 S00A Ba03 73.781(13) . 1_545
Cu08 S00A Ba03 68.265(13) 7_657 1_545
Cu08 S00A Ba03 150.92(2) 1_565 1_545
Cu08 S00A Ba03 68.264(13) 7_657 .
Cu08 S00A Ba03 150.92(2) . .
Cu08 S00A Ba03 73.782(13) 1_565 .
Cu08 S00A Ba03 65.728(16) . 7_667
Cu08 S00A Ba04 148.22(2) 7_657 3_545
Cu08 S00A Ba04 76.690(17) 1_565 3_545
Cu08 S00A Ba04 76.691(17) . 3_545
Cu08 S00A Cu08 89.573(18) . 7_657
Cu08 S00A Cu08 126.61(3) . 1_565
Cu08 S00A Cu08 89.574(18) 1_565 7_657
Ba01 S00B Ba01 81.554(17) 7_656 7_666
Ba04 S00B Ba01 153.94(2) 3_535 7_666
Ba04 S00B Ba01 153.94(2) 3_545 7_656
Ba04 S00B Ba01 92.106(10) 3_545 7_666
Ba04 S00B Ba01 92.106(10) 3_535 7_656
Ba04 S00B Ba04 82.543(17) 3_545 3_535
Cu07 S00B Ba01 75.740(17) . 7_666
Cu07 S00B Ba01 75.740(17) . 7_656
Cu07 S00B Ba04 78.205(17) . 3_545
Cu07 S00B Ba04 78.205(17) . 3_535
Cu07 S00B Na0G 134.73(2) . 3_535
Cu07 S00B Na0G 134.73(2) . 3_545
Cu07 S00B Na00 133.36(5) . 3_545
Cu07 S00B Na1 135.87(5) . 3_545
Na0G S00B Ba01 72.26(2) 3_535 7_656
Na0G S00B Ba01 128.54(3) 3_545 7_656
Na0G S00B Ba01 72.26(2) 3_545 7_666
Na0G S00B Ba01 128.54(3) 3_535 7_666
Na0G S00B Ba04 128.80(3) 3_535 3_545
Na0G S00B Ba04 71.92(2) 3_535 3_535
Na0G S00B Ba04 128.80(3) 3_545 3_535
Na0G S00B Ba04 71.92(2) 3_545 3_545
Na0G S00B Na0G 90.50(4) 3_545 3_535
Na0G S00B Na00 60.16(4) 3_545 3_545
Na0G S00B Na00 60.16(4) 3_535 3_545
Na0G S00B Na1 60.57(4) 3_545 3_545
Na0G S00B Na1 60.57(4) 3_535 3_545
Na00 S00B Ba01 69.42(3) 3_545 7_666
Na00 S00B Ba01 69.42(3) 3_545 7_656
Na00 S00B Ba04 131.77(2) 3_545 3_545
Na00 S00B Ba04 131.77(2) 3_545 3_535
Na00 S00B Na1 90.77(7) 3_545 3_545
Na1 S00B Ba01 132.49(2) 3_545 7_666
Na1 S00B Ba01 132.49(2) 3_545 7_656
Na1 S00B Ba04 69.09(4) 3_545 3_535
Na1 S00B Ba04 69.09(3) 3_545 3_545
Ba02 S00C Ba02 83.018(17) 1_545 .
Ba02 S00C Ba03 150.30(2) 1_545 .
Ba02 S00C Ba03 90.716(10) 1_545 1_545
Ba02 S00C Ba03 90.718(10) . .
Ba02 S00C Ba03 150.30(2) . 1_545
Ba03 S00C Ba03 80.468(17) 1_545 .
Cu05 S00C Ba02 74.418(16) . 1_545
Cu05 S00C Ba02 74.418(16) . .
Cu05 S00C Ba03 75.934(16) . .
Cu05 S00C Ba03 75.933(16) . 1_545
Cu05 S00C Na0G 134.62(2) . .
Cu05 S00C Na0G 134.62(2) . 1_545
Cu05 S00C Na00 133.20(6) . .
Cu05 S00C Na1 133.53(5) . .
Na0G S00C Ba02 131.17(3) 1_545 .
Na0G S00C Ba02 73.43(2) 1_545 1_545
Na0G S00C Ba02 73.43(2) . .
Na0G S00C Ba02 131.17(3) . 1_545
Na0G S00C Ba03 73.33(2) . .
Na0G S00C Ba03 73.33(2) 1_545 1_545
Na0G S00C Ba03 129.24(3) . 1_545
Na0G S00C Ba03 129.24(3) 1_545 .
Na0G S00C Na0G 90.76(4) . 1_545
Na0G S00C Na1 61.21(4) 1_545 .
Na0G S00C Na1 61.21(4) . .
Na00 S00C Ba02 70.99(4) . 1_545
Na00 S00C Ba02 70.99(4) . .
Na00 S00C Ba03 133.94(3) . .
Na00 S00C Ba03 133.94(3) . 1_545
Na00 S00C Na0G 61.12(4) . .
Na00 S00C Na0G 61.12(4) . 1_545
Na00 S00C Na1 93.27(7) . .
Na1 S00C Ba02 133.77(2) . 1_545
Na1 S00C Ba02 133.77(2) . .
Na1 S00C Ba03 69.07(4) . 1_545
Na1 S00C Ba03 69.07(4) . .
Ba01 S00D Ba01 79.904(16) 1_545 .
Ba01 S00D Na00 69.22(3) 1_545 .
Ba01 S00D Na00 69.22(3) . .
Ba02 S00D Ba01 134.84(2) . 1_545
Ba02 S00D Ba01 82.536(10) . .
Ba02 S00D Ba01 134.84(2) 1_545 .
Ba02 S00D Ba01 82.537(10) 1_545 1_545
Ba02 S00D Ba02 81.108(17) . 1_545
Ba02 S00D Na00 65.66(3) 1_545 .
Ba02 S00D Na00 65.66(3) . .
Cu06 S00D Ba01 139.60(2) 7_666 1_545
Cu06 S00D Ba01 139.60(2) 7_656 .
Cu06 S00D Ba01 139.679(9) . .
Cu06 S00D Ba01 70.928(13) 7_656 1_545
Cu06 S00D Ba01 139.679(9) . 1_545
Cu06 S00D Ba01 70.929(13) 7_666 .
Cu06 S00D Ba02 68.848(13) 7_656 1_545
Cu06 S00D Ba02 137.82(2) 7_656 .
Cu06 S00D Ba02 72.275(15) . .
Cu06 S00D Ba02 72.275(15) . 1_545
Cu06 S00D Ba02 137.82(2) 7_666 1_545
Cu06 S00D Ba02 68.848(13) 7_666 .
Cu06 S00D Cu06 70.807(17) . 7_666
Cu06 S00D Cu06 70.807(17) . 7_656
Cu06 S00D Cu06 115.87(3) 7_666 7_656
Cu06 S00D Na00 121.945(15) 7_666 .
Cu06 S00D Na00 121.945(15) 7_656 .
Cu06 S00D Na00 123.53(5) . .
Ba03 S00E Ba03 83.019(18) 7_667 7_657
Ba03 S00E Na1 68.24(3) 7_667 7_657
Ba03 S00E Na1 68.24(3) 7_657 7_657
Ba04 S00E Ba03 90.180(10) 3_535 7_657
Ba04 S00E Ba03 151.95(2) 3_535 7_667
Ba04 S00E Ba03 151.95(2) 3_545 7_657
Ba04 S00E Ba03 90.180(10) 3_545 7_667
Ba04 S00E Ba04 83.123(19) 3_535 3_545
Ba04 S00E Na1 133.72(2) 3_545 7_657
Ba04 S00E Na1 133.72(2) 3_535 7_657
Cu08 S00E Ba03 73.857(17) . 7_667
Cu08 S00E Ba03 73.857(17) . 7_657
Cu08 S00E Ba04 78.105(18) . 3_545
Cu08 S00E Ba04 78.105(18) . 3_535
Cu08 S00E Na0F 134.766(9) . 3_545
Cu08 S00E Na0F 134.766(10) . 3_535
Cu08 S00E Na1 128.53(5) . 7_657
Cu08 S00E Na1 135.31(5) . 3_545
Na0F S00E Ba03 128.99(2) 3_535 7_667
Na0F S00E Ba03 71.976(11) 3_545 7_667
Na0F S00E Ba03 128.99(2) 3_545 7_657
Na0F S00E Ba03 71.976(10) 3_535 7_657
Na0F S00E Ba04 73.294(10) 3_545 3_545
Na0F S00E Ba04 130.70(2) 3_545 3_535
Na0F S00E Ba04 130.70(2) 3_535 3_545
Na0F S00E Ba04 73.294(10) 3_535 3_535
Na0F S00E Na0F 90.161(18) 3_545 3_535
Na0F S00E Na1 62.33(3) 3_545 3_545
Na0F S00E Na1 61.37(3) 3_535 7_657
Na0F S00E Na1 61.37(3) 3_545 7_657
Na0F S00E Na1 62.33(3) 3_535 3_545
Na1 S00E Ba03 133.36(2) 3_545 7_667
Na1 S00E Ba03 133.36(2) 3_545 7_657
Na1 S00E Ba04 68.95(3) 3_545 3_545
Na1 S00E Ba04 68.95(3) 3_545 3_535
Na1 S00E Na1 96.15(7) 3_545 7_657
Ba03 Na0F Ba03 180.0 . 5_677
S00E Na0F Ba03 123.378(12) 7_667 5_677
S00E Na0F Ba03 56.622(12) 7_657 .
S00E Na0F Ba03 123.378(12) 3_455 .
S00E Na0F Ba03 123.378(12) 7_657 5_677
S00E Na0F Ba03 56.622(12) 3_465 5_677
S00E Na0F Ba03 56.622(12) 7_667 .
S00E Na0F Ba03 56.622(12) 3_455 5_677
S00E Na0F Ba03 123.378(12) 3_465 .
S00E Na0F S00E 180.0 7_667 3_455
S00E Na0F S00E 90.162(19) 7_667 7_657
S00E Na0F S00E 89.837(19) 7_667 3_465
S00E Na0F S00E 180.0 7_657 3_465
S00E Na0F S00E 90.163(19) 3_455 3_465
S00E Na0F S00E 89.837(19) 3_455 7_657
S00E Na0F Na1 117.42(4) 3_465 .
S00E Na0F Na1 62.58(4) 3_455 5_667
S00E Na0F Na1 117.42(4) 7_657 5_677
S00E Na0F Na1 117.42(4) 7_667 5_667
S00E Na0F Na1 119.16(4) 3_465 5_667
S00E Na0F Na1 62.58(4) 7_667 1_565
S00E Na0F Na1 62.58(4) 7_657 .
S00E Na0F Na1 119.16(4) 7_667 .
S00E Na0F Na1 60.84(4) 7_667 5_677
S00E Na0F Na1 60.84(4) 7_657 5_667
S00E Na0F Na1 117.42(4) 3_455 1_565
S00E Na0F Na1 60.84(4) 3_455 .
S00E Na0F Na1 62.58(4) 3_465 5_677
S00E Na0F Na1 119.16(4) 7_657 1_565
S00E Na0F Na1 60.84(4) 3_465 1_565
S00E Na0F Na1 119.16(4) 3_455 5_677
O00J Na0F Ba03 127.72(5) 5_677 .
O00J Na0F Ba03 52.28(5) . .
O00J Na0F Ba03 127.72(5) . 5_677
O00J Na0F Ba03 52.28(5) 5_677 5_677
O00J Na0F S00E 90.77(3) . 7_657
O00J Na0F S00E 89.23(3) 5_677 7_657
O00J Na0F S00E 89.23(3) . 3_455
O00J Na0F S00E 89.23(3) 5_677 7_667
O00J Na0F S00E 90.77(3) 5_677 3_465
O00J Na0F S00E 90.77(3) 5_677 3_455
O00J Na0F S00E 89.23(3) . 3_465
O00J Na0F S00E 90.77(3) . 7_667
O00J Na0F O00J 180.0 5_677 .
O00J Na0F Na1 137.99(3) 5_677 .
O00J Na0F Na1 42.01(3) . .
O00J Na0F Na1 137.99(3) 5_677 1_565
O00J Na0F Na1 42.01(3) . 1_565
O00J Na0F Na1 137.99(3) . 5_677
O00J Na0F Na1 42.01(3) 5_677 5_677
O00J Na0F Na1 137.99(3) . 5_667
O00J Na0F Na1 42.01(3) 5_677 5_667
Na1 Na0F Ba03 63.20(4) . .
Na1 Na0F Ba03 63.20(4) 1_565 .
Na1 Na0F Ba03 63.20(4) 5_677 5_677
Na1 Na0F Ba03 116.80(4) 1_565 5_677
Na1 Na0F Ba03 63.20(4) 5_667 5_677
Na1 Na0F Ba03 116.80(4) 5_667 .
Na1 Na0F Ba03 116.80(4) 5_677 .
Na1 Na0F Ba03 116.80(4) . 5_677
Na1 Na0F Na1 180.0 5_677 .
Na1 Na0F Na1 95.99(7) 5_677 1_565
Na1 Na0F Na1 84.01(7) 1_565 .
Na1 Na0F Na1 180.0 5_667 1_565
Na1 Na0F Na1 95.99(7) 5_667 .
Na1 Na0F Na1 84.01(7) 5_677 5_667
Ba04 Na0G Ba01 78.83(3) . 5_676
S00B Na0G Ba01 57.15(2) 3_465 5_676
S00B Na0G Ba01 57.15(2) 3_455 5_676
S00B Na0G Ba04 56.95(2) 3_465 .
S00B Na0G Ba04 56.95(2) 3_455 .
S00B Na0G S00B 90.50(4) 3_455 3_465
S00B Na0G Na00 120.47(6) 3_455 1_565
S00B Na0G Na00 60.34(5) 3_455 .
S00B Na0G Na00 60.34(5) 3_465 1_565
S00B Na0G Na00 120.47(6) 3_465 .
S00B Na0G Na1 120.27(6) 3_455 1_565
S00B Na0G Na1 120.27(6) 3_465 .
S00B Na0G Na1 61.45(4) 3_455 .
S00B Na0G Na1 61.45(4) 3_465 1_565
S00C Na0G Ba01 122.05(3) . 5_676
S00C Na0G Ba01 122.05(3) 1_565 5_676
S00C Na0G Ba04 123.66(3) 1_565 .
S00C Na0G Ba04 123.66(3) . .
S00C Na0G S00B 89.360(15) . 3_455
S00C Na0G S00B 179.05(5) . 3_465
S00C Na0G S00B 89.359(15) 1_565 3_465
S00C Na0G S00B 179.05(5) 1_565 3_455
S00C Na0G S00C 90.76(4) 1_565 .
S00C Na0G Na00 118.97(6) 1_565 .
S00C Na0G Na00 58.68(4) 1_565 1_565
S00C Na0G Na00 58.68(4) . .
S00C Na0G Na00 118.97(6) . 1_565
S00C Na0G Na1 60.44(4) . .
S00C Na0G Na1 119.40(6) . 1_565
S00C Na0G Na1 119.40(6) 1_565 .
S00C Na0G Na1 60.44(4) 1_565 1_565
O00I Na0G Ba01 52.87(5) . 5_676
O00I Na0G Ba04 131.70(6) . .
O00I Na0G S00B 91.74(5) . 3_465
O00I Na0G S00B 91.74(5) . 3_455
O00I Na0G S00C 87.33(5) . .
O00I Na0G S00C 87.33(5) . 1_565
O00I Na0G Na00 44.89(4) . 1_565
O00I Na0G Na00 44.89(4) . .
O00I Na0G Na1 136.12(4) . 1_565
O00I Na0G Na1 136.12(4) . .
O00J Na0G Ba01 131.42(7) . 5_676
O00J Na0G Ba04 52.58(5) . .
O00J Na0G S00B 91.28(5) . 3_465
O00J Na0G S00B 91.28(5) . 3_455
O00J Na0G S00C 89.66(5) . 1_565
O00J Na0G S00C 89.66(5) . .
O00J Na0G O00I 175.71(9) . .
O00J Na0G Na00 135.08(4) . 1_565
O00J Na0G Na00 135.08(4) . .
O00J Na0G Na1 43.74(4) . 1_565
O00J Na0G Na1 43.74(4) . .
Na00 Na0G Ba01 63.57(5) 1_565 5_676
Na00 Na0G Ba01 63.57(5) . 5_676
Na00 Na0G Ba04 117.06(5) 1_565 .
Na00 Na0G Ba04 117.07(5) . .
Na00 Na0G Na00 89.73(8) 1_565 .
Na00 Na0G Na1 91.38(5) . .
Na00 Na0G Na1 178.08(7) 1_565 .
Na00 Na0G Na1 91.38(5) 1_565 1_565
Na00 Na0G Na1 178.08(7) . 1_565
Na1 Na0G Ba01 118.34(5) 1_565 5_676
Na1 Na0G Ba01 118.34(5) . 5_676
Na1 Na0G Ba04 63.74(5) 1_565 .
Na1 Na0G Ba04 63.74(5) . .
Na1 Na0G Na1 87.48(8) . 1_565
Ba01 O00H Ba01 96.001(9) 5_666 5_676
Ba01 O00H Ba01 96.001(10) . 1_545
Ba01 O00H Ba01 83.999(9) 5_666 1_545
Ba01 O00H Ba01 180.0 1_545 5_676
Ba01 O00H Ba01 83.999(10) . 5_676
Ba01 O00H Ba01 180.0 . 5_666
Na00 O00H Ba01 86.94(4) . 5_666
Na00 O00H Ba01 86.94(4) . 5_676
Na00 O00H Ba01 86.94(4) 5_666 1_545
Na00 O00H Ba01 93.06(4) . .
Na00 O00H Ba01 93.06(4) 5_666 5_676
Na00 O00H Ba01 93.06(4) 5_666 5_666
Na00 O00H Ba01 93.06(4) . 1_545
Na00 O00H Ba01 86.94(4) 5_666 .
Na00 O00H Na00 180.0 . 5_666
Ba01 O00I Ba01 82.55(5) . 5_676
Ba02 O00I Ba01 177.04(8) . 5_676
Ba02 O00I Ba01 100.41(6) . .
Na0G O00I Ba01 169.02(9) . .
Na0G O00I Ba01 86.47(7) . 5_676
Na0G O00I Ba02 90.57(7) . .
Na00 O00I Ba01 87.79(8) . 5_676
Na00 O00I Ba01 87.79(8) 1_565 5_676
Na00 O00I Ba01 96.87(8) 1_565 .
Na00 O00I Ba01 96.87(8) . .
Na00 O00I Ba02 91.83(8) 1_565 .
Na00 O00I Ba02 91.83(8) . .
Na00 O00I Na0G 82.66(9) . .
Na00 O00I Na0G 82.66(9) 1_565 .
Na00 O00I Na00 164.89(17) . 1_565
Ba03 O00J Ba04 179.12(7) . .
Na0F O00J Ba03 88.85(6) . .
Na0F O00J Ba04 90.27(6) . .
Na0G O00J Ba03 92.24(7) . .
Na0G O00J Ba04 88.64(6) . .
Na0G O00J Na0F 178.91(10) . .
Na1 O00J Ba03 90.44(8) 1_565 .
Na1 O00J Ba03 90.43(8) . .
Na1 O00J Ba04 89.59(8) 1_565 .
Na1 O00J Ba04 89.59(8) . .
Na1 O00J Na0F 91.83(9) 1_565 .
Na1 O00J Na0F 91.83(9) . .
Na1 O00J Na0G 88.16(9) . .
Na1 O00J Na0G 88.16(9) 1_565 .
Na1 O00J Na1 176.25(17) 1_565 .
Ba01 Na00 Ba01 72.91(4) 5_666 5_676
Ba02 Na00 Ba01 106.711(11) 1_545 5_666
Ba02 Na00 Ba01 173.68(8) 1_545 5_676
Ba02 Na00 Ba01 106.711(11) . 5_676
Ba02 Na00 Ba01 173.68(8) . 5_666
Ba02 Na00 Ba02 72.94(5) . 1_545
S00B Na00 Ba01 58.40(4) 3_455 5_676
S00B Na00 Ba01 58.40(4) 3_455 5_666
S00B Na00 Ba02 127.05(6) 3_455 1_545
S00B Na00 Ba02 127.05(6) 3_455 .
S00B Na00 S00D 174.95(8) 3_455 .
S00C Na00 Ba01 127.44(6) . 5_666
S00C Na00 Ba01 127.44(6) . 5_676
S00C Na00 Ba02 58.00(4) . 1_545
S00C Na00 Ba02 58.00(4) . .
S00C Na00 S00B 89.75(7) . 3_455
S00C Na00 S00D 95.30(7) . .
S00C Na00 Na0G 60.20(5) . 1_545
S00C Na00 Na0G 60.20(5) . .
S00D Na00 Ba01 117.92(6) . 5_666
S00D Na00 Ba01 117.92(6) . 5_676
S00D Na00 Ba02 56.41(4) . .
S00D Na00 Ba02 56.41(4) . 1_545
Na0G Na00 Ba01 67.46(4) . 5_676
Na0G Na00 Ba01 117.07(8) . 5_666
Na0G Na00 Ba01 67.46(4) 1_545 5_666
Na0G Na00 Ba01 117.06(8) 1_545 5_676
Na0G Na00 Ba02 117.49(7) . 1_545
Na0G Na00 Ba02 67.85(4) . .
Na0G Na00 Ba02 117.49(7) 1_545 .
Na0G Na00 Ba02 67.85(4) 1_545 1_545
Na0G Na00 S00B 59.50(5) . 3_455
Na0G Na00 S00B 59.50(5) 1_545 3_455
Na0G Na00 S00D 123.31(6) 1_545 .
Na0G Na00 S00D 123.31(6) . .
Na0G Na00 Na0G 89.73(8) . 1_545
O00H Na00 Ba01 52.98(4) . 5_666
O00H Na00 Ba01 52.98(4) . 5_676
O00H Na00 Ba02 121.56(7) . 1_545
O00H Na00 Ba02 121.56(7) . .
O00H Na00 S00B 90.87(8) . 3_455
O00H Na00 S00C 179.38(12) . .
O00H Na00 S00D 84.08(8) . .
O00H Na00 Na0G 120.16(7) . .
O00H Na00 Na0G 120.16(7) . 1_545
O00I Na00 Ba01 127.62(10) 1_545 5_676
O00I Na00 Ba01 55.42(7) 1_545 5_666
O00I Na00 Ba01 127.62(10) . 5_666
O00I Na00 Ba01 55.41(7) . 5_676
O00I Na00 Ba02 123.64(10) . 1_545
O00I Na00 Ba02 51.35(7) 1_545 1_545
O00I Na00 Ba02 51.35(7) . .
O00I Na00 Ba02 123.64(10) 1_545 .
O00I Na00 S00B 96.60(9) 1_545 3_455
O00I Na00 S00B 96.60(9) . 3_455
O00I Na00 S00C 93.68(8) . .
O00I Na00 S00C 93.68(8) 1_545 .
O00I Na00 S00D 83.10(9) . .
O00I Na00 S00D 83.10(9) 1_545 .
O00I Na00 Na0G 142.11(12) 1_545 .
O00I Na00 Na0G 142.11(12) . 1_545
O00I Na00 Na0G 52.45(6) 1_545 1_545
O00I Na00 Na0G 52.45(6) . .
O00I Na00 O00H 86.25(8) . .
O00I Na00 O00H 86.25(8) 1_545 .
O00I Na00 O00I 164.89(17) . 1_545
Ba04 Na1 Ba04 72.69(4) . 1_545
S00B Na1 Ba04 57.06(4) 3_455 1_545
S00B Na1 Ba04 57.06(4) 3_455 .
S00B Na1 S00E 178.09(9) 3_455 7_657
S00B Na1 S00E 94.25(6) 3_455 3_455
S00B Na1 Na0F 122.81(5) 3_455 1_545
S00B Na1 Na0F 122.81(5) 3_455 .
S00C Na1 Ba04 123.85(6) . .
S00C Na1 Ba04 123.85(6) . 1_545
S00C Na1 S00B 86.21(7) . 3_455
S00C Na1 S00E 95.70(6) . 7_657
S00C Na1 S00E 179.54(9) . 3_455
S00C Na1 Na0F 122.90(5) . 1_545
S00C Na1 Na0F 122.90(5) . .
S00C Na1 Na0G 58.35(5) . .
S00C Na1 Na0G 58.35(5) . 1_545
S00E Na1 Ba04 121.58(6) 7_657 .
S00E Na1 Ba04 121.58(6) 7_657 1_545
S00E Na1 Ba04 56.47(4) 3_455 1_545
S00E Na1 Ba04 56.47(4) 3_455 .
S00E Na1 S00E 83.85(7) 3_455 7_657
S00E Na1 Na0F 56.82(4) 3_455 .
S00E Na1 Na0F 56.82(4) 3_455 1_545
Na0F Na1 Ba04 112.90(7) 1_545 .
Na0F Na1 Ba04 66.17(3) . .
Na0F Na1 Ba04 66.17(3) 1_545 1_545
Na0F Na1 Ba04 112.90(7) . 1_545
Na0F Na1 S00E 56.05(4) 1_545 7_657
Na0F Na1 S00E 56.05(4) . 7_657
Na0F Na1 Na0F 84.01(6) . 1_545
Na0G Na1 Ba04 66.02(4) . .
Na0G Na1 Ba04 66.02(4) 1_545 1_545
Na0G Na1 Ba04 114.40(7) 1_545 .
Na0G Na1 Ba04 114.40(7) . 1_545
Na0G Na1 S00B 57.98(5) . 3_455
Na0G Na1 S00B 57.98(5) 1_545 3_455
Na0G Na1 S00E 123.11(6) 1_545 7_657
Na0G Na1 S00E 121.92(6) . 3_455
Na0G Na1 S00E 121.92(6) 1_545 3_455
Na0G Na1 S00E 123.11(6) . 7_657
Na0G Na1 Na0F 178.24(7) 1_545 .
Na0G Na1 Na0F 94.256(19) . .
Na0G Na1 Na0F 178.24(7) . 1_545
Na0G Na1 Na0F 94.256(19) 1_545 1_545
Na0G Na1 Na0G 87.48(8) 1_545 .
O00J Na1 Ba04 126.68(10) . 1_545
O00J Na1 Ba04 54.04(6) 1_545 1_545
O00J Na1 Ba04 54.04(6) . .
O00J Na1 Ba04 126.69(10) 1_545 .
O00J Na1 S00B 91.60(8) . 3_455
O00J Na1 S00B 91.60(8) 1_545 3_455
O00J Na1 S00C 91.08(8) 1_545 .
O00J Na1 S00C 91.08(8) . .
O00J Na1 S00E 88.91(9) 1_545 3_455
O00J Na1 S00E 88.37(8) . 7_657
O00J Na1 S00E 88.36(8) 1_545 7_657
O00J Na1 S00E 88.91(9) . 3_455
O00J Na1 Na0F 46.16(6) . .
O00J Na1 Na0F 130.17(12) . 1_545
O00J Na1 Na0F 46.16(6) 1_545 1_545
O00J Na1 Na0F 130.17(12) 1_545 .
O00J Na1 Na0G 48.10(6) . .
O00J Na1 Na0G 135.57(12) . 1_545
O00J Na1 Na0G 48.10(6) 1_545 1_545
O00J Na1 Na0G 135.57(12) 1_545 .
O00J Na1 O00J 176.25(17) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba01 Cu06 3.4453(5) 7_666
Ba01 Cu07 3.5031(4) 7_666
Ba01 Cu07 3.5031(4) 7_656
Ba01 S00B 3.2610(5) 7_656
Ba01 S00B 3.2610(5) 7_666
Ba01 S00D 3.3168(5) .
Ba01 S00D 3.3168(5) 1_565
Ba01 O00H 2.8660(2) .
Ba01 O00H 2.8660(2) 1_565
Ba01 O00I 2.953(2) 5_676
Ba01 O00I 2.8597(19) .
Ba01 Na00 3.5846(19) 5_666
Ba02 Cu05 3.4150(4) .
Ba02 Cu05 3.4150(4) 1_565
Ba02 Cu06 3.4186(4) 1_565
Ba02 Cu06 3.3326(5) 7_666
Ba02 Cu06 3.4186(4) .
Ba02 S009 3.2781(5) .
Ba02 S009 3.2781(5) 1_565
Ba02 S00C 3.2137(5) .
Ba02 S00C 3.2138(5) 1_565
Ba02 S00D 3.2758(5) 1_565
Ba02 S00D 3.2759(5) .
Ba02 O00I 2.7996(19) .
Ba03 Cu05 3.5344(4) .
Ba03 Cu05 3.5345(4) 1_565
Ba03 Cu08 3.4088(4) 7_667
Ba03 Cu08 3.4088(5) 7_657
Ba03 Cu08 3.4898(5) 1_565
Ba03 S00A 3.3001(5) 1_565
Ba03 S00A 3.3000(5) .
Ba03 S00C 3.2974(5) .
Ba03 S00C 3.2974(5) 1_565
Ba03 S00E 3.2137(6) 7_657
Ba03 S00E 3.2137(6) 7_667
Ba03 O00J 2.8953(19) .
Ba04 Cu05 3.5722(5) 3_455
Ba04 Cu07 3.5672(5) 3_455
Ba04 Cu07 3.5672(5) 3_465
Ba04 Cu08 3.5614(4) 3_455
Ba04 Cu08 3.5614(4) 3_465
Ba04 S009 3.2846(6) 3_455
Ba04 S00A 3.2509(6) 3_455
Ba04 S00B 3.2288(5) 3_465
Ba04 S00B 3.2288(5) 3_455
Ba04 S00E 3.2103(6) 3_465
Ba04 S00E 3.2103(6) 3_455
Ba04 O00J 2.9092(19) .
Cu05 S009 2.2957(7) .
Cu05 S00A 2.2550(7) .
Cu05 S00C 2.3052(7) .
Cu06 Cu06 2.8445(5) 7_666
Cu06 Cu06 2.8445(6) 7_656
Cu06 S009 2.3978(7) .
Cu06 S00D 2.5133(4) 7_656
Cu06 S00D 2.5133(4) 7_666
Cu06 S00D 2.3937(8) .
Cu07 S009 2.3793(4) 1_545
Cu07 S009 2.3794(4) .
Cu07 S00B 2.3139(7) .
Cu08 S00A 2.3839(4) .
Cu08 S00A 2.7133(8) 7_657
Cu08 S00A 2.3839(4) 1_545
Cu08 S00E 2.3395(8) .
S00B Na0G 2.9989(10) 3_545
S00B Na0G 2.9989(10) 3_535
S00B Na00 3.025(3) 3_545
S00B Na1 3.107(3) 3_545
S00C Na0G 2.9922(10) .
S00C Na0G 2.9922(10) 1_545
S00C Na00 2.946(2) .
S00C Na1 3.058(3) .
S00D Na00 3.332(3) .
S00E Na0F 3.0078(5) 3_535
S00E Na0F 3.0078(5) 3_545
S00E Na1 3.138(3) 3_545
S00E Na1 3.219(3) 7_657
Na0F O00J 2.2969(18) .
Na0F O00J 2.2969(18) 5_677
Na0F Na1 3.183(2) 5_677
Na0F Na1 3.183(2) 1_565
Na0F Na1 3.183(2) 5_667
Na0F Na1 3.183(2) .
Na0G O00I 2.414(2) .
Na0G O00J 2.294(2) .
Na0G Na00 3.019(2) .
Na0G Na00 3.019(2) 1_565
Na0G Na1 3.081(2) .
Na0G Na1 3.081(2) 1_565
O00H Na00 2.311(2) 5_666
O00H Na00 2.311(2) .
O00I Na00 2.1485(5) 1_565
O00I Na00 2.1485(5) .
O00J Na1 2.1310(3) 1_565
O00J Na1 2.1310(3) .
