#------------------------------------------------------------------------------
#$Date: 2022-12-21 18:13:02 +0200 (Wed, 21 Dec 2022) $
#$Revision: 279979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/81/1568153.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_1568153
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         '0.25(Ba7.56 Cu21.9 O4 Se16)'
_chemical_formula_sum            'Ba1.89 Cu5.56 O Se4'
_chemical_formula_weight         944.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_audit_contact_author_name
;
;
_audit_creation_date             2021-07-27
_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            4
_cell_length_a                   19.354(4)
_cell_length_b                   4.2315(9)
_cell_length_c                   12.261(3)
_cell_measurement_reflns_used    9542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.5
_cell_measurement_theta_min      7.0
_cell_volume                     1004.1(4)
_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 0.993
_diffrn_measured_fraction_theta_max 0.988
_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  0.2944
_diffrn_reflns_av_unetI/netI     0.5106
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            1522
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.263
_diffrn_reflns_theta_min         3.486
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    33.262
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.248
_exptl_crystal_description       needle
_exptl_crystal_F_000             1644
_refine_diff_density_max         0.983
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.296
_refine_ls_extinction_coef       0.00079(6)
_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   0.413
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.413
_refine_ls_R_factor_all          0.1819
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0342P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                305
_reflns_number_total             1522
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            XX_Ba1.89Cu5.53OSe4.cif
_cod_data_source_block           XX
_cod_database_code               1568153
_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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-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 0.57872(14) 1.250000 0.07084(17) 0.0342(6) Uani 1 2 d S T P . .
Ba02 Ba 0.90530(19) -0.250000 0.2208(2) 0.0463(13) Uani 0.890(12) 2 d S T P . .
Se03 Se 0.83606(19) 0.250000 0.3918(3) 0.0244(9) Uani 1 2 d S T P . .
Se04 Se 0.5282(2) 1.250000 0.3536(2) 0.0282(9) Uani 1 2 d S T P . .
Se05 Se 0.6693(2) 0.750000 0.5442(3) 0.0263(10) Uani 1 2 d S T P . .
Se06 Se 0.6913(2) 0.750000 0.2030(3) 0.0346(11) Uani 1 2 d S T P . .
Cu07 Cu 0.7592(3) 0.750000 0.3902(4) 0.0404(13) Uani 1 2 d S T P . .
Cu08 Cu 0.7418(3) 0.250000 0.2551(5) 0.0521(16) Uani 1 2 d S T P . .
Cu09 Cu 0.4591(3) 1.250000 0.5196(4) 0.0505(15) Uani 1 2 d S T P . .
Cu0A Cu 0.7385(3) 1.250000 0.5223(5) 0.0523(15) Uani 1 2 d S T P . .
O1 O 0.4987(13) 1.250000 -0.1087(19) 0.043(7) Uani 1 2 d S T P . .
Cu1 Cu 0.6329(4) 0.957(3) 0.3631(5) 0.083(5) Uani 0.583(17) 1 d . . . . .
Cu2 Cu 0.6344(11) 1.250000 0.429(2) 0.082(13) Uani 0.31(3) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
Se03 Ba01 Se03 75.23(9) 2_664 2_674
Se03 Ba01 Se04 137.61(6) 2_674 .
Se03 Ba01 Se04 137.61(6) 2_664 .
Se03 Ba01 Cu07 41.07(6) 2_664 2_674
Se03 Ba01 Cu07 41.07(6) 2_674 2_674
Se03 Ba01 Cu08 88.94(11) 2_664 1_565
Se03 Ba01 Cu08 88.94(11) 2_674 1_565
Se03 Ba01 Cu1 129.98(17) 2_674 .
Se03 Ba01 Cu1 129.98(17) 2_664 7_585
Se03 Ba01 Cu1 104.93(16) 2_664 .
Se03 Ba01 Cu1 104.93(16) 2_674 7_585
Se04 Ba01 Cu07 140.94(12) . 2_674
Se04 Ba01 Cu08 70.15(13) . 1_565
Se04 Ba01 Cu1 36.44(12) . .
Se04 Ba01 Cu1 36.44(12) . 7_585
Se06 Ba01 Se03 67.76(9) 1_565 2_674
Se06 Ba01 Se03 67.76(9) . 2_664
Se06 Ba01 Se03 111.83(12) 1_565 2_664
Se06 Ba01 Se03 111.83(12) . 2_674
Se06 Ba01 Se04 73.67(9) . .
Se06 Ba01 Se04 73.67(9) 1_565 .
Se06 Ba01 Se06 75.85(9) 1_565 .
Se06 Ba01 Cu07 75.76(11) . 2_674
Se06 Ba01 Cu07 75.76(11) 1_565 2_674
Se06 Ba01 Cu08 37.94(5) . 1_565
Se06 Ba01 Cu08 37.94(5) 1_565 1_565
Se06 Ba01 Cu1 66.21(18) . 7_585
Se06 Ba01 Cu1 37.72(14) 1_565 7_585
Se06 Ba01 Cu1 37.72(14) . .
Se06 Ba01 Cu1 66.21(18) 1_565 .
Cu07 Ba01 Cu08 70.80(13) 2_674 1_565
Cu07 Ba01 Cu1 107.91(13) 2_674 .
Cu07 Ba01 Cu1 107.91(13) 2_674 7_585
Cu08 Ba01 Cu1 41.70(15) 1_565 7_585
Cu08 Ba01 Cu1 41.70(15) 1_565 .
O1 Ba01 Se03 150.8(5) 5_685 2_664
O1 Ba01 Se03 75.9(4) . 2_664
O1 Ba01 Se03 75.9(4) . 2_674
O1 Ba01 Se03 150.8(5) 5_675 2_674
O1 Ba01 Se03 83.8(4) 5_675 2_664
O1 Ba01 Se03 83.8(4) 5_685 2_674
O1 Ba01 Se04 129.2(5) . .
O1 Ba01 Se04 71.1(5) 5_675 .
O1 Ba01 Se04 71.1(5) 5_685 .
O1 Ba01 Se06 140.4(5) 5_675 1_565
O1 Ba01 Se06 140.4(5) 5_685 .
O1 Ba01 Se06 77.5(5) 5_675 .
O1 Ba01 Se06 77.5(5) 5_685 1_565
O1 Ba01 Se06 138.5(2) . 1_565
O1 Ba01 Se06 138.5(2) . .
O1 Ba01 Cu07 124.5(4) 5_675 2_674
O1 Ba01 Cu07 124.5(4) 5_685 2_674
O1 Ba01 Cu07 89.9(5) . 2_674
O1 Ba01 Cu08 160.7(5) . 1_565
O1 Ba01 Cu08 111.1(5) 5_685 1_565
O1 Ba01 Cu08 111.1(5) 5_675 1_565
O1 Ba01 O1 106.9(9) 5_675 5_685
O1 Ba01 O1 79.5(6) 5_675 .
O1 Ba01 O1 79.5(6) 5_685 .
O1 Ba01 Cu1 74.8(6) 5_675 .
O1 Ba01 Cu1 74.8(6) 5_685 7_585
O1 Ba01 Cu1 104.1(5) 5_675 7_585
O1 Ba01 Cu1 153.9(4) . 7_585
O1 Ba01 Cu1 104.1(5) 5_685 .
O1 Ba01 Cu1 153.9(4) . .
Cu1 Ba01 Cu1 36.8(4) . 7_585
Se03 Ba02 Se03 80.75(10) 1_545 .
Se03 Ba02 Se04 152.31(14) . 6_636
Se03 Ba02 Se04 93.32(7) . 6_646
Se03 Ba02 Se04 152.31(14) 1_545 6_646
Se03 Ba02 Se04 93.32(7) 1_545 6_636
Se03 Ba02 Se05 80.17(9) 1_545 2_654
Se03 Ba02 Se05 80.18(9) . 2_664
Se03 Ba02 Se05 130.29(14) . 2_654
Se03 Ba02 Se05 130.29(14) 1_545 2_664
Se03 Ba02 Cu07 44.71(7) 1_545 1_545
Se03 Ba02 Cu07 44.71(7) . 1_545
Se03 Ba02 Cu09 104.55(7) 1_545 6_636
Se03 Ba02 Cu09 167.81(13) . 6_636
Se03 Ba02 Cu09 137.61(7) . 2_664
Se03 Ba02 Cu09 137.61(7) 1_545 2_664
Se03 Ba02 Cu0A 96.54(13) 1_545 2_664
Se03 Ba02 Cu0A 96.54(13) . 2_664
Se03 Ba02 Cu2 122.8(2) . 2_664
Se03 Ba02 Cu2 122.8(2) 1_545 2_664
Se04 Ba02 Se04 79.39(12) 6_646 6_636
Se04 Ba02 Se05 74.22(9) 6_636 2_654
Se04 Ba02 Se05 74.22(9) 6_646 2_664
Se04 Ba02 Se05 122.27(11) 6_646 2_654
Se04 Ba02 Se05 122.27(11) 6_636 2_664
Se04 Ba02 Cu07 137.92(6) 6_646 1_545
Se04 Ba02 Cu07 137.92(6) 6_636 1_545
Se04 Ba02 Cu09 44.58(7) 6_636 2_664
Se04 Ba02 Cu09 86.83(10) 6_646 6_636
Se04 Ba02 Cu09 39.52(10) 6_636 6_636
Se04 Ba02 Cu09 44.58(7) 6_646 2_664
Se04 Ba02 Cu0A 111.04(11) 6_646 2_664
Se04 Ba02 Cu0A 111.04(11) 6_636 2_664
Se04 Ba02 Cu2 83.2(2) 6_646 2_664
Se04 Ba02 Cu2 83.2(2) 6_636 2_664
Se05 Ba02 Se05 78.22(10) 2_654 2_664
Se05 Ba02 Cu07 92.03(12) 2_654 1_545
Se05 Ba02 Cu07 92.03(12) 2_664 1_545
Se05 Ba02 Cu09 88.16(10) 2_664 6_636
Se05 Ba02 Cu09 42.33(11) 2_654 6_636
Se05 Ba02 Cu09 82.60(10) 2_664 2_664
Se05 Ba02 Cu09 82.60(10) 2_654 2_664
Se05 Ba02 Cu0A 41.49(7) 2_664 2_664
Se05 Ba02 Cu0A 41.49(7) 2_654 2_664
Se05 Ba02 Cu2 43.81(14) 2_654 2_664
Se05 Ba02 Cu2 43.81(14) 2_664 2_664
Cu07 Ba02 Cu09 133.19(12) 1_545 6_636
Cu07 Ba02 Cu09 173.06(16) 1_545 2_664
Cu07 Ba02 Cu0A 77.48(15) 1_545 2_664
Cu07 Ba02 Cu2 114.2(3) 1_545 2_664
Cu09 Ba02 Cu09 42.63(10) 2_664 6_636
Cu09 Ba02 Cu0A 95.58(14) 2_664 2_664
Cu09 Ba02 Cu2 58.9(3) 2_664 2_664
Cu0A Ba02 Cu09 72.13(12) 2_664 6_636
Cu0A Ba02 Cu2 36.7(3) 2_664 2_664
O1 Ba02 Se03 78.0(4) 2_665 1_545
O1 Ba02 Se03 78.0(4) 2_665 .
O1 Ba02 Se04 74.3(4) 2_665 6_646
O1 Ba02 Se04 74.3(4) 2_665 6_636
O1 Ba02 Se05 140.22(10) 2_665 2_664
O1 Ba02 Se05 140.22(10) 2_665 2_654
O1 Ba02 Cu07 95.3(5) 2_665 1_545
O1 Ba02 Cu09 113.6(4) 2_665 6_636
O1 Ba02 Cu09 91.6(5) 2_665 2_664
O1 Ba02 Cu0A 172.8(5) 2_665 2_664
O1 Ba02 Cu2 150.5(6) 2_665 2_664
Cu2 Ba02 Cu09 45.12(19) 2_664 6_636
Ba01 Se03 Ba01 75.23(9) 2_675 2_665
Ba02 Se03 Ba01 79.39(7) . 2_665
Ba02 Se03 Ba01 127.35(13) 1_565 2_665
Ba02 Se03 Ba01 79.39(7) 1_565 2_675
Ba02 Se03 Ba01 127.35(13) . 2_675
Ba02 Se03 Ba02 80.75(10) 1_565 .
Cu07 Se03 Ba01 141.05(16) 1_545 2_675
Cu07 Se03 Ba01 77.25(12) 1_545 2_665
Cu07 Se03 Ba01 77.25(12) . 2_675
Cu07 Se03 Ba01 141.05(16) . 2_665
Cu07 Se03 Ba02 139.56(17) 1_545 1_565
Cu07 Se03 Ba02 72.63(12) 1_545 .
Cu07 Se03 Ba02 139.56(17) . .
Cu07 Se03 Ba02 72.63(12) . 1_565
Cu07 Se03 Cu07 109.7(2) 1_545 .
Cu08 Se03 Ba01 141.16(7) . 2_665
Cu08 Se03 Ba01 141.16(7) . 2_675
Cu08 Se03 Ba02 82.40(16) . .
Cu08 Se03 Ba02 82.40(16) . 1_565
Cu08 Se03 Cu07 64.62(16) . 1_545
Cu08 Se03 Cu07 64.62(15) . .
Cu08 Se03 Cu0A 82.8(2) . 1_545
Cu0A Se03 Ba01 87.36(14) 1_545 2_675
Cu0A Se03 Ba01 87.36(14) 1_545 2_665
Cu0A Se03 Ba02 136.71(9) 1_545 .
Cu0A Se03 Ba02 136.71(9) 1_545 1_565
Cu0A Se03 Cu07 64.26(15) 1_545 .
Cu0A Se03 Cu07 64.26(15) 1_545 1_545
Ba02 Se04 Ba01 85.95(9) 6_566 .
Ba02 Se04 Ba01 85.95(9) 6_576 .
Ba02 Se04 Ba02 79.39(12) 6_566 6_576
Cu09 Se04 Ba01 122.83(11) 5_676 .
Cu09 Se04 Ba01 122.83(11) 5_686 .
Cu09 Se04 Ba01 162.4(2) . .
Cu09 Se04 Ba02 80.52(14) . 6_576
Cu09 Se04 Ba02 73.56(12) 5_676 6_566
Cu09 Se04 Ba02 137.90(18) 5_686 6_566
Cu09 Se04 Ba02 73.56(12) 5_686 6_576
Cu09 Se04 Ba02 137.90(18) 5_676 6_576
Cu09 Se04 Ba02 80.52(14) . 6_566
Cu09 Se04 Cu09 63.82(14) . 5_676
Cu09 Se04 Cu09 63.82(14) . 5_686
Cu09 Se04 Cu09 106.71(19) 5_686 5_676
Cu1 Se04 Ba01 79.40(17) 7_585 .
Cu1 Se04 Ba01 79.40(17) . .
Cu1 Se04 Ba02 163.4(2) . 6_576
Cu1 Se04 Ba02 107.0(3) . 6_566
Cu1 Se04 Ba02 107.0(3) 7_585 6_576
Cu1 Se04 Ba02 163.4(2) 7_585 6_566
Cu1 Se04 Cu09 115.3(2) . .
Cu1 Se04 Cu09 108.1(3) . 5_686
Cu1 Se04 Cu09 58.2(2) . 5_676
Cu1 Se04 Cu09 58.2(2) 7_585 5_686
Cu1 Se04 Cu09 108.1(3) 7_585 5_676
Cu1 Se04 Cu09 115.3(2) 7_585 .
Cu1 Se04 Cu1 62.9(6) 7_585 .
Cu2 Se04 Ba01 98.5(8) . .
Cu2 Se04 Ba02 140.19(8) . 6_566
Cu2 Se04 Ba02 140.19(8) . 6_576
Cu2 Se04 Cu09 99.1(8) . .
Cu2 Se04 Cu09 70.9(4) . 5_686
Cu2 Se04 Cu09 70.9(4) . 5_676
Cu2 Se04 Cu1 37.2(4) . .
Cu2 Se04 Cu1 37.2(4) . 7_585
Ba02 Se05 Ba02 78.22(11) 2_665 2_655
Cu07 Se05 Ba02 140.03(7) . 2_655
Cu07 Se05 Ba02 140.03(7) . 2_665
Cu07 Se05 Cu09 115.2(2) . 5_676
Cu07 Se05 Cu2 77.3(6) . 1_545
Cu07 Se05 Cu2 77.3(6) . .
Cu09 Se05 Ba02 77.49(13) 5_676 2_655
Cu09 Se05 Ba02 77.49(13) 5_676 2_665
Cu09 Se05 Cu2 66.1(4) 5_676 1_545
Cu09 Se05 Cu2 66.1(4) 5_676 .
Cu0A Se05 Ba02 145.86(17) . 2_655
Cu0A Se05 Ba02 76.57(12) . 2_665
Cu0A Se05 Ba02 76.57(12) 1_545 2_655
Cu0A Se05 Ba02 145.86(17) 1_545 2_665
Cu0A Se05 Cu07 63.96(15) . .
Cu0A Se05 Cu07 63.96(15) 1_545 .
Cu0A Se05 Cu09 118.38(15) . 5_676
Cu0A Se05 Cu09 118.38(15) 1_545 5_676
Cu0A Se05 Cu0A 114.3(3) . 1_545
Cu0A Se05 Cu2 53.4(4) 1_545 1_545
Cu0A Se05 Cu2 139.0(7) . 1_545
Cu0A Se05 Cu2 53.4(4) . .
Cu0A Se05 Cu2 139.0(7) 1_545 .
Cu1 Se05 Ba02 132.6(3) 7_575 2_665
Cu1 Se05 Ba02 132.6(3) . 2_655
Cu1 Se05 Ba02 103.4(2) 7_575 2_655
Cu1 Se05 Ba02 103.4(2) . 2_665
Cu1 Se05 Cu07 62.34(19) . .
Cu1 Se05 Cu07 62.34(19) 7_575 .
Cu1 Se05 Cu09 57.5(2) . 5_676
Cu1 Se05 Cu09 57.5(2) 7_575 5_676
Cu1 Se05 Cu0A 110.5(3) 7_575 .
Cu1 Se05 Cu0A 76.1(3) . .
Cu1 Se05 Cu0A 76.1(3) 7_575 1_545
Cu1 Se05 Cu0A 110.5(3) . 1_545
Cu1 Se05 Cu1 41.2(6) 7_575 .
Cu1 Se05 Cu2 33.5(5) . .
Cu1 Se05 Cu2 33.5(5) 7_575 1_545
Cu1 Se05 Cu2 74.4(7) 7_575 .
Cu1 Se05 Cu2 74.4(7) . 1_545
Cu2 Se05 Ba02 138.0(6) . 2_655
Cu2 Se05 Ba02 74.3(6) 1_545 2_655
Cu2 Se05 Ba02 74.3(6) . 2_665
Cu2 Se05 Ba02 138.0(6) 1_545 2_665
Cu2 Se05 Cu2 107.0(9) 1_545 .
Ba01 Se06 Ba01 75.85(9) 1_545 .
Cu07 Se06 Ba01 136.28(10) . .
Cu07 Se06 Ba01 136.28(10) . 1_545
Cu08 Se06 Ba01 80.94(13) . 1_545
Cu08 Se06 Ba01 80.94(13) 1_565 .
Cu08 Se06 Ba01 156.73(17) . .
Cu08 Se06 Ba01 156.73(17) 1_565 1_545
Cu08 Se06 Cu07 64.51(15) . .
Cu08 Se06 Cu07 64.51(15) 1_565 .
Cu08 Se06 Cu08 122.2(3) . 1_565
Cu08 Se06 Cu0A 90.80(19) . 2_674
Cu08 Se06 Cu0A 90.80(19) 1_565 2_674
Cu08 Se06 Cu1 70.1(3) . 7_575
Cu08 Se06 Cu1 106.8(3) . .
Cu08 Se06 Cu1 106.8(3) 1_565 7_575
Cu08 Se06 Cu1 70.1(3) 1_565 .
Cu0A Se06 Ba01 85.98(13) 2_674 1_545
Cu0A Se06 Ba01 85.98(13) 2_674 .
Cu0A Se06 Cu07 118.7(2) 2_674 .
Cu1 Se06 Ba01 82.19(17) . .
Cu1 Se06 Ba01 107.9(3) 7_575 .
Cu1 Se06 Ba01 107.9(3) . 1_545
Cu1 Se06 Ba01 82.19(17) 7_575 1_545
Cu1 Se06 Cu07 61.9(2) . .
Cu1 Se06 Cu07 61.9(2) 7_575 .
Cu1 Se06 Cu0A 158.8(3) 7_575 2_674
Cu1 Se06 Cu0A 158.8(3) . 2_674
Cu1 Se06 Cu1 42.2(5) . 7_575
Ba02 Cu07 Ba01 71.50(11) 1_565 2_675
Se03 Cu07 Ba01 61.68(13) 1_565 2_675
Se03 Cu07 Ba01 61.68(13) . 2_675
Se03 Cu07 Ba02 62.65(13) . 1_565
Se03 Cu07 Ba02 62.65(13) 1_565 1_565
Se03 Cu07 Se03 109.7(2) . 1_565
Se03 Cu07 Se06 106.98(16) . .
Se03 Cu07 Se06 106.98(16) 1_565 .
Se03 Cu07 Cu08 135.6(3) . 1_565
Se03 Cu07 Cu08 135.6(3) 1_565 .
Se03 Cu07 Cu08 55.72(12) . .
Se03 Cu07 Cu08 55.72(12) 1_565 1_565
Se03 Cu07 Cu0A 55.85(13) . 1_545
Se03 Cu07 Cu0A 136.3(3) . .
Se03 Cu07 Cu0A 136.3(3) 1_565 1_545
Se03 Cu07 Cu0A 55.86(13) 1_565 .
Se03 Cu07 Cu1 105.4(3) 1_565 .
Se03 Cu07 Cu1 144.3(3) . .
Se03 Cu07 Cu1 144.3(3) 1_565 7_575
Se03 Cu07 Cu1 105.4(3) . 7_575
Se05 Cu07 Ba01 97.46(17) . 2_675
Se05 Cu07 Ba02 169.0(2) . 1_565
Se05 Cu07 Se03 112.62(14) . 1_565
Se05 Cu07 Se03 112.61(14) . .
Se05 Cu07 Se06 107.6(2) . .
Se05 Cu07 Cu08 111.47(18) . .
Se05 Cu07 Cu08 111.47(18) . 1_565
Se05 Cu07 Cu0A 57.15(13) . 1_545
Se05 Cu07 Cu0A 57.14(13) . .
Se05 Cu07 Cu1 57.35(18) . 7_575
Se05 Cu07 Cu1 57.35(18) . .
Se06 Cu07 Ba01 155.0(2) . 2_675
Se06 Cu07 Ba02 83.46(17) . 1_565
Se06 Cu07 Cu08 53.66(14) . 1_565
Se06 Cu07 Cu08 53.66(14) . .
Se06 Cu07 Cu0A 116.61(18) . .
Se06 Cu07 Cu0A 116.61(18) . 1_545
Cu08 Cu07 Ba01 116.99(14) 1_565 2_675
Cu08 Cu07 Ba01 116.99(14) . 2_675
Cu08 Cu07 Ba02 74.79(17) . 1_565
Cu08 Cu07 Ba02 74.78(17) 1_565 1_565
Cu08 Cu07 Cu08 102.7(3) . 1_565
Cu0A Cu07 Ba01 77.00(17) 1_545 2_675
Cu0A Cu07 Ba01 77.00(17) . 2_675
Cu0A Cu07 Ba02 118.39(14) 1_545 1_565
Cu0A Cu07 Ba02 118.39(14) . 1_565
Cu0A Cu07 Cu08 74.67(13) 1_545 .
Cu0A Cu07 Cu08 164.3(2) 1_545 1_565
Cu0A Cu07 Cu08 164.3(2) . .
Cu0A Cu07 Cu08 74.67(13) . 1_565
Cu0A Cu07 Cu0A 103.5(3) 1_545 .
Cu1 Cu07 Ba01 146.7(3) . 2_675
Cu1 Cu07 Ba01 146.7(3) 7_575 2_675
Cu1 Cu07 Ba02 132.6(2) . 1_565
Cu1 Cu07 Ba02 132.6(2) 7_575 1_565
Cu1 Cu07 Se06 55.0(2) . .
Cu1 Cu07 Se06 55.0(2) 7_575 .
Cu1 Cu07 Cu08 93.9(3) 7_575 1_565
Cu1 Cu07 Cu08 63.0(2) . 1_565
Cu1 Cu07 Cu08 63.0(2) 7_575 .
Cu1 Cu07 Cu08 93.9(3) . .
Cu1 Cu07 Cu0A 101.5(3) 7_575 .
Cu1 Cu07 Cu0A 71.0(3) 7_575 1_545
Cu1 Cu07 Cu0A 101.5(3) . 1_545
Cu1 Cu07 Cu0A 71.0(3) . .
Cu1 Cu07 Cu1 39.1(5) 7_575 .
Ba02 Cu08 Ba01 127.45(13) 1_565 1_545
Ba02 Cu08 Ba01 127.45(13) . 1_545
Ba02 Cu08 Ba02 67.09(12) 1_565 .
Se03 Cu08 Ba01 173.0(3) . 1_545
Se03 Cu08 Ba02 57.72(13) . .
Se03 Cu08 Ba02 57.72(13) . 1_565
Se03 Cu08 Cu07 59.66(14) . .
Se03 Cu08 Cu07 59.66(14) . 1_545
Se03 Cu08 Cu1 103.6(2) . 7_575
Se03 Cu08 Cu1 103.6(2) . 1_545
Se03 Cu08 Cu2 91.7(5) . 1_545
Se06 Cu08 Ba01 61.12(14) 1_545 1_545
Se06 Cu08 Ba01 61.13(14) . 1_545
Se06 Cu08 Ba02 79.71(13) . 1_565
Se06 Cu08 Ba02 79.71(13) 1_545 .
Se06 Cu08 Ba02 142.1(2) 1_545 1_565
Se06 Cu08 Ba02 142.1(2) . .
Se06 Cu08 Se03 118.48(14) . .
Se06 Cu08 Se03 118.48(14) 1_545 .
Se06 Cu08 Se06 122.2(3) . 1_545
Se06 Cu08 Cu07 153.6(3) 1_545 .
Se06 Cu08 Cu07 61.84(13) 1_545 1_545
Se06 Cu08 Cu07 153.6(3) . 1_545
Se06 Cu08 Cu07 61.84(13) . .
Se06 Cu08 Cu1 55.2(3) . 7_575
Se06 Cu08 Cu1 102.1(3) . 1_545
Se06 Cu08 Cu1 102.1(3) 1_545 7_575
Se06 Cu08 Cu1 55.2(3) 1_545 1_545
Se06 Cu08 Cu2 84.7(3) 1_545 1_545
Se06 Cu08 Cu2 84.7(3) . 1_545
Cu07 Cu08 Ba01 117.17(15) 1_545 1_545
Cu07 Cu08 Ba01 117.17(15) . 1_545
Cu07 Cu08 Ba02 62.17(13) 1_545 .
Cu07 Cu08 Ba02 113.36(18) . .
Cu07 Cu08 Ba02 113.36(18) 1_545 1_565
Cu07 Cu08 Ba02 62.17(13) . 1_565
Cu07 Cu08 Cu07 102.7(3) . 1_545
Cu07 Cu08 Cu1 56.9(2) . 7_575
Cu07 Cu08 Cu1 56.9(2) 1_545 1_545
Cu07 Cu08 Cu1 98.7(3) . 1_545
Cu07 Cu08 Cu1 98.7(3) 1_545 7_575
Cu07 Cu08 Cu2 69.4(3) . 1_545
Cu07 Cu08 Cu2 69.4(3) 1_545 1_545
Cu1 Cu08 Ba01 70.16(18) 7_575 1_545
Cu1 Cu08 Ba01 70.16(18) 1_545 1_545
Cu1 Cu08 Ba02 115.60(19) 1_545 .
Cu1 Cu08 Ba02 115.6(2) 7_575 1_565
Cu1 Cu08 Ba02 157.7(3) 1_545 1_565
Cu1 Cu08 Ba02 157.7(3) 7_575 .
Cu1 Cu08 Cu1 53.0(5) 1_545 7_575
Cu1 Cu08 Cu2 29.5(3) 1_545 1_545
Cu1 Cu08 Cu2 29.5(3) 7_575 1_545
Cu2 Cu08 Ba01 81.3(5) 1_545 1_545
Cu2 Cu08 Ba02 130.9(3) 1_545 .
Cu2 Cu08 Ba02 130.9(3) 1_545 1_565
Ba02 Cu09 Ba02 137.37(10) 2_665 6_566
Se04 Cu09 Ba02 99.9(2) . 2_665
Se04 Cu09 Ba02 61.85(13) 5_676 2_665
Se04 Cu09 Ba02 92.08(8) 5_676 6_566
Se04 Cu09 Ba02 61.85(13) 5_686 2_665
Se04 Cu09 Ba02 59.95(12) . 6_566
Se04 Cu09 Ba02 159.36(16) 5_686 6_566
Se04 Cu09 Se04 106.71(19) 5_686 5_676
Se04 Cu09 Se04 116.18(14) . 5_686
Se04 Cu09 Se04 116.18(14) . 5_676
Se04 Cu09 Se05 105.9(2) . 5_676
Se04 Cu09 Cu09 61.75(19) . 5_686
Se04 Cu09 Cu09 61.75(19) . 5_676
Se04 Cu09 Cu09 54.43(13) 5_676 5_676
Se04 Cu09 Cu09 54.43(13) 5_686 5_686
Se04 Cu09 Cu09 133.0(3) 5_676 5_686
Se04 Cu09 Cu09 133.0(3) 5_686 5_676
Se04 Cu09 Cu1 152.9(3) . 5_676
Se04 Cu09 Cu1 152.9(3) . 3_656
Se04 Cu09 Cu2 48.2(4) 5_676 5_676
Se04 Cu09 Cu2 121.6(6) 5_676 5_686
Se04 Cu09 Cu2 48.2(4) 5_686 5_686
Se04 Cu09 Cu2 122.2(6) . 5_676
Se04 Cu09 Cu2 121.6(6) 5_686 5_676
Se04 Cu09 Cu2 122.2(6) . 5_686
Se05 Cu09 Ba02 154.2(2) 5_676 2_665
Se05 Cu09 Ba02 60.18(12) 5_676 6_566
Se05 Cu09 Se04 105.42(16) 5_676 5_676
Se05 Cu09 Se04 105.42(16) 5_676 5_686
Se05 Cu09 Cu09 120.6(2) 5_676 5_676
Se05 Cu09 Cu09 120.6(2) 5_676 5_686
Se05 Cu09 Cu2 57.4(4) 5_676 5_676
Se05 Cu09 Cu2 57.4(4) 5_676 5_686
Cu09 Cu09 Ba02 72.1(2) 5_686 2_665
Cu09 Cu09 Ba02 65.28(18) 5_676 6_566
Cu09 Cu09 Ba02 117.7(2) 5_686 6_566
Cu09 Cu09 Ba02 72.1(2) 5_676 2_665
Cu09 Cu09 Cu09 103.9(4) 5_686 5_676
Cu09 Cu09 Cu2 175.6(5) 5_686 5_676
Cu09 Cu09 Cu2 80.2(4) 5_686 5_686
Cu09 Cu09 Cu2 175.6(5) 5_676 5_686
Cu09 Cu09 Cu2 80.2(4) 5_676 5_676
Cu1 Cu09 Ba02 117.3(2) 3_656 6_566
Cu1 Cu09 Ba02 97.3(2) 5_676 2_665
Cu1 Cu09 Ba02 97.3(2) 3_656 2_665
Cu1 Cu09 Ba02 93.3(3) 5_676 6_566
Cu1 Cu09 Se04 55.6(2) 5_676 5_676
Cu1 Cu09 Se04 90.5(3) 5_676 5_686
Cu1 Cu09 Se04 90.5(3) 3_656 5_676
Cu1 Cu09 Se04 55.6(2) 3_656 5_686
Cu1 Cu09 Se05 58.9(2) 3_656 5_676
Cu1 Cu09 Se05 58.9(2) 5_676 5_676
Cu1 Cu09 Cu09 144.5(4) 5_676 5_686
Cu1 Cu09 Cu09 144.5(4) 3_656 5_676
Cu1 Cu09 Cu09 104.6(3) 5_676 5_676
Cu1 Cu09 Cu09 104.6(3) 3_656 5_686
Cu1 Cu09 Cu1 41.9(5) 5_676 3_656
Cu1 Cu09 Cu2 71.0(6) 3_656 5_676
Cu1 Cu09 Cu2 31.3(5) 3_656 5_686
Cu1 Cu09 Cu2 71.0(6) 5_676 5_686
Cu1 Cu09 Cu2 31.3(5) 5_676 5_676
Cu2 Cu09 Ba02 108.1(5) 5_676 2_665
Cu2 Cu09 Ba02 114.4(5) 5_686 6_566
Cu2 Cu09 Ba02 65.3(6) 5_676 6_566
Cu2 Cu09 Ba02 108.1(5) 5_686 2_665
Cu2 Cu09 Cu2 95.7(7) 5_676 5_686
Se03 Cu0A Ba02 179.1(3) 1_565 2_665
Se03 Cu0A Se05 118.35(14) 1_565 .
Se03 Cu0A Se05 118.35(14) 1_565 1_565
Se03 Cu0A Se06 98.7(2) 1_565 2_675
Se03 Cu0A Cu07 59.89(14) 1_565 1_565
Se03 Cu0A Cu07 59.89(14) 1_565 .
Se05 Cu0A Ba02 61.93(13) 1_565 2_665
Se05 Cu0A Ba02 61.93(13) . 2_665
Se05 Cu0A Se05 114.3(3) 1_565 .
Se05 Cu0A Se06 100.78(17) 1_565 2_675
Se05 Cu0A Se06 100.78(17) . 2_675
Se05 Cu0A Cu07 58.89(12) 1_565 1_565
Se05 Cu0A Cu07 143.4(3) 1_565 .
Se05 Cu0A Cu07 143.4(3) . 1_565
Se05 Cu0A Cu07 58.89(12) . .
Se06 Cu0A Ba02 80.33(16) 2_675 2_665
Se06 Cu0A Cu07 115.75(18) 2_675 .
Se06 Cu0A Cu07 115.75(18) 2_675 1_565
Cu07 Cu0A Ba02 120.50(14) 1_565 2_665
Cu07 Cu0A Ba02 120.50(14) . 2_665
Cu07 Cu0A Cu07 103.5(3) 1_565 .
Cu2 Cu0A Ba02 70.8(8) . 2_665
Cu2 Cu0A Se03 110.2(8) . 1_565
Cu2 Cu0A Se05 65.8(3) . .
Cu2 Cu0A Se05 65.8(3) . 1_565
Cu2 Cu0A Se06 151.1(8) . 2_675
Cu2 Cu0A Cu07 80.4(5) . 1_565
Cu2 Cu0A Cu07 80.4(5) . .
Ba01 O1 Ba01 100.5(6) 5_685 .
Ba01 O1 Ba01 106.9(9) 5_675 5_685
Ba01 O1 Ba01 100.5(6) 5_675 .
Ba01 O1 Ba02 120.7(5) 5_675 2_664
Ba01 O1 Ba02 103.3(8) . 2_664
Ba01 O1 Ba02 120.7(5) 5_685 2_664
Se04 Cu1 Ba01 64.16(15) . .
Se04 Cu1 Se05 117.9(3) . .
Se04 Cu1 Se06 123.0(3) . .
Se04 Cu1 Cu07 167.4(6) . .
Se04 Cu1 Cu08 112.9(3) . 1_565
Se04 Cu1 Cu09 66.2(2) . 5_676
Se04 Cu1 Cu1 58.5(3) . 7_585
Se05 Cu1 Ba01 177.5(4) . .
Se05 Cu1 Cu07 60.31(19) . .
Se05 Cu1 Cu08 111.5(3) . 1_565
Se06 Cu1 Ba01 60.09(14) . .
Se06 Cu1 Se05 117.6(3) . .
Se06 Cu1 Cu07 63.1(2) . .
Se06 Cu1 Cu08 54.75(16) . 1_565
Se06 Cu1 Cu09 133.2(5) . 5_676
Se06 Cu1 Cu1 111.1(2) . 7_585
Cu07 Cu1 Ba01 118.0(2) . .
Cu07 Cu1 Cu08 60.11(19) . 1_565
Cu08 Cu1 Ba01 68.14(16) 1_565 .
Cu09 Cu1 Ba01 117.0(3) 5_676 .
Cu09 Cu1 Se05 63.6(2) 5_676 .
Cu09 Cu1 Cu07 119.0(3) 5_676 .
Cu09 Cu1 Cu08 171.6(5) 5_676 1_565
Cu09 Cu1 Cu1 110.9(3) 5_676 7_585
Cu1 Cu1 Ba01 71.62(18) 7_585 .
Cu1 Cu1 Ba01 108.38(18) 7_575 .
Cu1 Cu1 Se04 121.5(3) 7_575 .
Cu1 Cu1 Se05 110.6(3) 7_585 .
Cu1 Cu1 Se05 69.4(3) 7_575 .
Cu1 Cu1 Se06 68.9(2) 7_575 .
Cu1 Cu1 Cu07 109.5(3) 7_585 .
Cu1 Cu1 Cu07 70.5(3) 7_575 .
Cu1 Cu1 Cu08 116.5(2) 7_575 1_565
Cu1 Cu1 Cu08 63.5(2) 7_585 1_565
Cu1 Cu1 Cu09 69.1(3) 7_575 5_676
Cu1 Cu1 Cu1 180.0 7_575 7_585
Cu2 Cu1 Ba01 103.8(11) . .
Cu2 Cu1 Se04 66.8(8) . .
Cu2 Cu1 Se05 78.6(9) . .
Cu2 Cu1 Se06 137.2(13) . .
Cu2 Cu1 Cu07 101.1(9) . .
Cu2 Cu1 Cu08 82.6(12) . 1_565
Cu2 Cu1 Cu09 89.6(10) . 5_676
Cu2 Cu1 Cu1 146.9(11) . 7_575
Cu2 Cu1 Cu1 33.1(11) . 7_585
Se04 Cu2 Ba02 102.1(9) . 2_665
Se04 Cu2 Se05 117.0(6) . 1_565
Se04 Cu2 Se05 117.0(6) . .
Se04 Cu2 Cu08 110.0(11) . 1_565
Se04 Cu2 Cu09 60.8(4) . 5_686
Se04 Cu2 Cu09 60.8(4) . 5_676
Se04 Cu2 Cu0A 174.7(15) . .
Se05 Cu2 Ba02 61.9(6) . 2_665
Se05 Cu2 Ba02 61.9(6) 1_565 2_665
Se05 Cu2 Se05 107.0(9) 1_565 .
Se05 Cu2 Cu08 101.8(6) . 1_565
Se05 Cu2 Cu08 101.8(6) 1_565 1_565
Se05 Cu2 Cu09 56.5(3) . 5_676
Se05 Cu2 Cu09 129.8(12) 1_565 5_676
Se05 Cu2 Cu09 56.5(3) 1_565 5_686
Se05 Cu2 Cu09 129.8(12) . 5_686
Cu08 Cu2 Ba02 147.8(7) 1_565 2_665
Cu09 Cu2 Ba02 69.6(6) 5_676 2_665
Cu09 Cu2 Ba02 69.6(6) 5_686 2_665
Cu09 Cu2 Cu08 126.9(6) 5_686 1_565
Cu09 Cu2 Cu08 126.9(6) 5_676 1_565
Cu09 Cu2 Cu09 95.7(7) 5_676 5_686
Cu0A Cu2 Ba02 72.6(7) . 2_665
Cu0A Cu2 Se05 60.8(5) . .
Cu0A Cu2 Se05 60.8(5) . 1_565
Cu0A Cu2 Cu08 75.3(7) . 1_565
Cu0A Cu2 Cu09 116.3(8) . 5_686
Cu0A Cu2 Cu09 116.3(8) . 5_676
Cu1 Cu2 Ba02 122.0(11) 7_585 2_665
Cu1 Cu2 Ba02 122.0(11) . 2_665
Cu1 Cu2 Se04 76.0(9) 7_585 .
Cu1 Cu2 Se04 76.0(9) . .
Cu1 Cu2 Se05 67.9(5) 7_585 1_565
Cu1 Cu2 Se05 166.3(13) 7_585 .
Cu1 Cu2 Se05 67.9(5) . .
Cu1 Cu2 Se05 166.3(13) . 1_565
Cu1 Cu2 Cu08 67.9(12) 7_585 1_565
Cu1 Cu2 Cu08 67.9(12) . 1_565
Cu1 Cu2 Cu09 59.1(6) . 5_676
Cu1 Cu2 Cu09 136.8(11) 7_585 5_676
Cu1 Cu2 Cu09 59.1(6) 7_585 5_686
Cu1 Cu2 Cu09 136.8(11) . 5_686
Cu1 Cu2 Cu0A 106.7(9) 7_585 .
Cu1 Cu2 Cu0A 106.7(9) . .
Cu1 Cu2 Cu1 114(2) 7_585 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba01 Se03 3.466(3) 2_664
Ba01 Se03 3.466(3) 2_674
Ba01 Se04 3.602(4) .
Ba01 Se06 3.442(4) 1_565
Ba01 Se06 3.442(4) .
Ba01 Cu07 3.840(6) 2_674
Ba01 Cu08 3.882(6) 1_565
Ba01 O1 2.69(2) .
Ba01 O1 2.634(15) 5_675
Ba01 O1 2.634(15) 5_685
Ba01 Cu1 3.934(6) .
Ba01 Cu1 3.934(6) 7_585
Ba02 Se03 3.266(3) 1_545
Ba02 Se03 3.266(3) .
Ba02 Se04 3.312(4) 6_646
Ba02 Se04 3.312(4) 6_636
Ba02 Se05 3.354(4) 2_654
Ba02 Se05 3.354(4) 2_664
Ba02 Cu07 3.509(6) 1_545
Ba02 Cu09 3.774(5) 6_636
Ba02 Cu09 3.603(6) 2_664
Ba02 Cu0A 3.697(7) 2_664
Ba02 O1 2.80(2) 2_665
Ba02 Cu2 3.66(3) 2_664
Se03 Cu07 2.587(4) 1_545
Se03 Cu07 2.587(4) .
Se03 Cu08 2.477(6) .
Se03 Cu0A 2.475(6) 1_545
Se04 Cu09 2.435(6) .
Se04 Cu09 2.637(3) 5_686
Se04 Cu09 2.637(3) 5_676
Se04 Cu1 2.378(8) .
Se04 Cu1 2.378(8) 7_585
Se04 Cu2 2.25(2) .
Se05 Cu07 2.567(6) .
Se05 Cu09 2.603(7) 5_676
Se05 Cu0A 2.518(4) .
Se05 Cu0A 2.519(4) 1_545
Se05 Cu1 2.488(6) .
Se05 Cu1 2.488(6) 7_575
Se05 Cu2 2.631(16) .
Se05 Cu2 2.631(16) 1_545
Se06 Cu07 2.645(7) .
Se06 Cu08 2.417(3) 1_565
Se06 Cu08 2.417(3) .
Se06 Cu0A 2.599(7) 2_674
Se06 Cu1 2.429(9) .
Se06 Cu1 2.430(9) 7_575
Cu07 Cu08 2.708(5) .
Cu07 Cu08 2.708(5) 1_565
Cu07 Cu0A 2.694(5) .
Cu07 Cu0A 2.694(5) 1_545
Cu07 Cu1 2.617(8) .
Cu07 Cu1 2.617(8) 7_575
Cu08 Cu1 2.782(10) 1_545
Cu08 Cu1 2.782(10) 7_575
Cu08 Cu2 2.98(3) 1_545
Cu09 Cu09 2.687(7) 5_686
Cu09 Cu09 2.687(7) 5_676
Cu09 Cu1 2.449(8) 5_676
Cu09 Cu1 2.449(8) 3_656
Cu09 Cu2 2.854(17) 5_676
Cu09 Cu2 2.854(16) 5_686
Cu0A Cu2 2.32(2) .
Cu1 Cu1 1.75(2) 7_575
Cu1 Cu1 2.48(2) 7_585
Cu1 Cu2 1.481(15) .
