#------------------------------------------------------------------------------
#$Date: 2018-12-07 05:37:15 +0200 (Fri, 07 Dec 2018) $
#$Revision: 212436 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/83/2108344.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108344
loop_
_publ_author_name
'Siidra, Oleg I.'
'Kozin, Michael S.'
'Depmeier, Wulf'
'Kayukov, Roman A.'
'Kovrugin, Vadim M.'
_publ_section_title
;
 Copper--lead selenite bromides: a new large family of compounds partly
 having Cu²⁺ substructures derivable from kagome nets
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              712
_journal_page_last               724
_journal_paper_doi               10.1107/S2052520618016542
_journal_volume                  74
_journal_year                    2018
_chemical_formula_sum            'Br0.4 Cu1.5 O7.5 Pb1.2 Se2.5'
_chemical_formula_weight         693.30
_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'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.769(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.502(7)
_cell_length_b                   5.2408(19)
_cell_length_c                   16.469(6)
_cell_measurement_reflns_used    1740
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.990
_cell_measurement_theta_min      2.142
_cell_volume                     1641.6(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex 2 Duo'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8724
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.990
_diffrn_reflns_theta_min         2.142
_exptl_absorpt_coefficient_mu    41.456
_exptl_crystal_density_diffrn    5.610
_exptl_crystal_description       prism
_exptl_crystal_F_000             2407
_refine_diff_density_max         4.688
_refine_diff_density_min         -4.620
_refine_diff_density_rms         0.356
_refine_ls_extinction_coef       0.00010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2192
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0390P)²+98.6741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1856
_reflns_number_total             2192
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ps5074sup1.cif
_cod_data_source_block           CuPb324
_cod_original_formula_sum        'Br0.40 Cu1.50 O7.50 Pb1.20 Se2.50'
_cod_database_code               2108344
_shelx_shelxl_version_number     2014/7
_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.
;
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
Pb1 Pb 0.27057(3) 0.5000 0.11910(4) 0.01790(17) Uani 1 2 d S T P
Pb2 Pb -0.06944(4) 0.5000 0.30177(5) 0.0393(2) Uani 1 2 d S T P
Pb3 Pb 0.0000 0.0000 0.5000 0.0429(4) Uani 0.8 4 d S T P
Se1 Se 0.11980(7) 0.5000 0.23810(9) 0.0137(3) Uani 1 2 d S T P
Se2 Se -0.34645(7) 0.5000 0.06181(8) 0.0117(3) Uani 1 2 d S T P
Se3 Se -0.03431(7) 0.0000 0.14326(10) 0.0171(3) Uani 1 2 d S T P
Se4 Se -0.17456(7) 0.0000 0.34738(9) 0.0152(3) Uani 1 2 d S T P
Se5 Se 0.11184(9) 0.5000 0.45295(10) 0.0214(3) Uani 1 2 d S T P
Cu1 Cu -0.39573(9) 0.5000 0.34409(12) 0.0158(4) Uani 1 2 d S T P
Cu2 Cu -0.26646(8) 0.5000 0.27448(11) 0.0133(4) Uani 1 2 d S T P
Cu3 Cu -0.11477(9) 0.5000 0.06780(11) 0.0127(3) Uani 1 2 d S T P
Br1 Br 0.0000 0.5000 0.0000 0.0280(5) Uani 1 4 d S T P
Br2 Br -0.2685(3) 0.5000 0.4611(3) 0.0297(13) Uani 0.3 2 d S T P
O1 O -0.2712(5) 0.5000 0.1351(6) 0.0120(19) Uani 1 2 d S TU P
O2 O 0.1543(6) 0.5000 0.1568(7) 0.026(3) Uani 1 2 d S T P
O3 O -0.0870(6) 0.0000 0.3609(8) 0.031(3) Uani 1 2 d S T P
O4 O 0.0851(9) 0.5000 0.5407(9) 0.065(5) Uani 1 2 d S T P
O5 O 0.0236(10) 0.0000 0.2298(14) 0.098(8) Uani 1 2 d S T P
O6 O -0.1924(3) -0.2476(14) 0.2781(5) 0.0196(16) Uani 1 1 d . . .
O7 O 0.1623(4) 0.2480(13) 0.2964(5) 0.0207(16) Uani 1 1 d . . .
O8 O -0.3268(4) 0.7458(14) 0.0024(4) 0.0173(14) Uani 1 1 d . . .
O9 O -0.0871(4) -0.2490(14) 0.1567(5) 0.0251(17) Uani 1 1 d . . .
O10 O 0.0611(5) 0.2579(17) 0.4008(7) 0.042(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O2 Pb1 O8 69.2(3) . 3_545
O2 Pb1 O8 69.2(3) . 8_565
O8 Pb1 O8 58.4(3) 3_545 8_565
O2 Pb1 O1 70.86(19) . 3_545
O8 Pb1 O1 55.4(2) 3_545 3_545
O8 Pb1 O1 110.8(2) 8_565 3_545
O2 Pb1 O1 70.86(19) . 3
O8 Pb1 O1 110.8(2) 3_545 3
O8 Pb1 O1 55.4(2) 8_565 3
O1 Pb1 O1 141.7(4) 3_545 3
O2 Pb1 O8 134.7(3) . 5_565
O8 Pb1 O8 66.0(2) 3_545 5_565
O8 Pb1 O8 92.44(15) 8_565 5_565
O1 Pb1 O8 78.6(2) 3_545 5_565
O1 Pb1 O8 132.2(2) 3 5_565
O2 Pb1 O8 134.7(3) . 2
O8 Pb1 O8 92.44(15) 3_545 2
O8 Pb1 O8 66.0(2) 8_565 2
O1 Pb1 O8 132.2(2) 3_545 2
O1 Pb1 O8 78.6(2) 3 2
O8 Pb1 O8 54.8(3) 5_565 2
O2 Pb1 O6 80.3(3) . 8
O8 Pb1 O6 149.2(2) 3_545 8
O8 Pb1 O6 114.7(2) 8_565 8
O1 Pb1 O6 111.1(2) 3_545 8
O1 Pb1 O6 60.4(2) 3 8
O8 Pb1 O6 143.28(19) 5_565 8
O8 Pb1 O6 112.7(2) 2 8
O2 Pb1 O6 80.3(3) . 3
O8 Pb1 O6 114.7(2) 3_545 3
O8 Pb1 O6 149.2(2) 8_565 3
O1 Pb1 O6 60.4(2) 3_545 3
O1 Pb1 O6 111.1(2) 3 3
O8 Pb1 O6 112.7(2) 5_565 3
O8 Pb1 O6 143.28(19) 2 3
O6 Pb1 O6 53.8(3) 8 3
O2 Pb1 O9 143.4(2) . 8
O8 Pb1 O9 145.5(2) 3_545 8
O8 Pb1 O9 113.6(2) 8_565 8
O1 Pb1 O9 131.9(2) 3_545 8
O1 Pb1 O9 81.2(2) 3 8
O8 Pb1 O9 81.8(2) 5_565 8
O8 Pb1 O9 57.2(2) 2 8
O6 Pb1 O9 65.19(19) 8 8
O6 Pb1 O9 88.48(19) 3 8
O2 Pb1 O9 143.4(2) . 3
O8 Pb1 O9 113.6(2) 3_545 3
O8 Pb1 O9 145.5(2) 8_565 3
O1 Pb1 O9 81.2(2) 3_545 3
O1 Pb1 O9 131.9(2) 3 3
O8 Pb1 O9 57.2(2) 5_565 3
O8 Pb1 O9 81.8(2) 2 3
O6 Pb1 O9 88.48(19) 8 3
O6 Pb1 O9 65.19(19) 3 3
O9 Pb1 O9 51.5(3) 8 3
O2 Pb1 Se2 58.98(13) . 3_545
O8 Pb1 Se2 29.09(15) 3_545 3_545
O8 Pb1 Se2 82.17(15) 8_565 3_545
O1 Pb1 Se2 28.60(19) 3_545 3_545
O1 Pb1 Se2 123.39(19) 3 3_545
O8 Pb1 Se2 78.21(15) 5_565 3_545
O8 Pb1 Se2 119.44(14) 2 3_545
O6 Pb1 Se2 127.48(15) 8 3_545
O6 Pb1 Se2 85.66(14) 3 3_545
O9 Pb1 Se2 155.10(14) 8 3_545
O9 Pb1 Se2 104.50(14) 3 3_545
O4 Pb2 O9 147.5(2) 5_566 6
O4 Pb2 O9 147.5(2) 5_566 1_565
O9 Pb2 O9 58.7(3) 6 1_565
O4 Pb2 O6 81.5(4) 5_566 6
O9 Pb2 O6 72.2(2) 6 6
O9 Pb2 O6 100.2(2) 1_565 6
O4 Pb2 O6 81.5(4) 5_566 1_565
O9 Pb2 O6 100.2(2) 6 1_565
O9 Pb2 O6 72.2(2) 1_565 1_565
O6 Pb2 O6 58.9(3) 6 1_565
O4 Pb2 O3 67.7(2) 5_566 1_565
O9 Pb2 O3 139.1(3) 6 1_565
O9 Pb2 O3 81.5(3) 1_565 1_565
O6 Pb2 O3 109.4(3) 6 1_565
O6 Pb2 O3 54.9(3) 1_565 1_565
O4 Pb2 O3 67.7(2) 5_566 .
O9 Pb2 O3 81.5(3) 6 .
O9 Pb2 O3 139.1(3) 1_565 .
O6 Pb2 O3 54.9(3) 6 .
O6 Pb2 O3 109.4(3) 1_565 .
O3 Pb2 O3 134.4(5) 1_565 .
O4 Pb2 O10 74.8(4) 5_566 6_565
O9 Pb2 O10 128.4(3) 6 6_565
O9 Pb2 O10 101.8(2) 1_565 6_565
O6 Pb2 O10 155.9(2) 6 6_565
O6 Pb2 O10 119.7(2) 1_565 6_565
O3 Pb2 O10 64.8(3) 1_565 6_565
O3 Pb2 O10 110.9(3) . 6_565
O4 Pb2 O10 74.8(4) 5_566 .
O9 Pb2 O10 101.8(2) 6 .
O9 Pb2 O10 128.4(3) 1_565 .
O6 Pb2 O10 119.7(2) 6 .
O6 Pb2 O10 155.9(2) 1_565 .
O3 Pb2 O10 110.9(3) 1_565 .
O3 Pb2 O10 64.8(3) . .
O10 Pb2 O10 50.3(3) 6_565 .
O4 Pb2 Se4 66.1(2) 5_566 1_565
O9 Pb2 Se4 126.22(17) 6 1_565
O9 Pb2 Se4 81.85(18) 1_565 1_565
O6 Pb2 Se4 81.61(15) 6 1_565
O6 Pb2 Se4 28.33(15) 1_565 1_565
O3 Pb2 Se4 28.1(2) 1_565 1_565
O3 Pb2 Se4 119.7(2) . 1_565
O10 Pb2 Se4 91.93(18) 6_565 1_565
O10 Pb2 Se4 131.93(17) . 1_565
O4 Pb2 Se4 66.1(2) 5_566 .
O9 Pb2 Se4 81.85(18) 6 .
O9 Pb2 Se4 126.22(17) 1_565 .
O6 Pb2 Se4 28.33(15) 6 .
O6 Pb2 Se4 81.61(15) 1_565 .
O3 Pb2 Se4 119.7(2) 1_565 .
O3 Pb2 Se4 28.1(2) . .
O10 Pb2 Se4 131.93(17) 6_565 .
O10 Pb2 Se4 91.93(18) . .
Se4 Pb2 Se4 96.62(5) 1_565 .
O4 Pb2 Cu3 160.3(4) 5_566 .
O9 Pb2 Cu3 29.76(16) 6 .
O9 Pb2 Cu3 29.76(16) 1_565 .
O6 Pb2 Cu3 81.44(16) 6 .
O6 Pb2 Cu3 81.44(16) 1_565 .
O3 Pb2 Cu3 109.4(2) 1_565 .
O3 Pb2 Cu3 109.4(2) . .
O10 Pb2 Cu3 122.61(18) 6_565 .
O10 Pb2 Cu3 122.61(18) . .
Se4 Pb2 Cu3 101.73(3) 1_565 .
Se4 Pb2 Cu3 101.73(3) . .
O3 Pb3 O3 180.0 5_556 .
O3 Pb3 O10 105.1(3) 5_556 6
O3 Pb3 O10 74.9(3) . 6
O3 Pb3 O10 74.9(3) 5_556 2_556
O3 Pb3 O10 105.1(3) . 2_556
O10 Pb3 O10 180.0(3) 6 2_556
O3 Pb3 O10 74.9(3) 5_556 5_556
O3 Pb3 O10 105.1(3) . 5_556
O10 Pb3 O10 117.4(4) 6 5_556
O10 Pb3 O10 62.6(4) 2_556 5_556
O3 Pb3 O10 105.1(3) 5_556 .
O3 Pb3 O10 74.9(3) . .
O10 Pb3 O10 62.6(4) 6 .
O10 Pb3 O10 117.4(4) 2_556 .
O10 Pb3 O10 180.0 5_556 .
O3 Pb3 O4 65.4(3) 5_556 .
O3 Pb3 O4 114.6(3) . .
O10 Pb3 O4 106.1(3) 6 .
O10 Pb3 O4 73.9(3) 2_556 .
O10 Pb3 O4 127.0(3) 5_556 .
O10 Pb3 O4 53.0(3) . .
O3 Pb3 O4 114.6(3) 5_556 5_556
O3 Pb3 O4 65.4(3) . 5_556
O10 Pb3 O4 73.9(3) 6 5_556
O10 Pb3 O4 106.1(3) 2_556 5_556
O10 Pb3 O4 53.0(3) 5_556 5_556
O10 Pb3 O4 127.0(3) . 5_556
O4 Pb3 O4 180.0 . 5_556
O3 Pb3 O4 114.6(3) 5_556 5_566
O3 Pb3 O4 65.4(3) . 5_566
O10 Pb3 O4 127.0(3) 6 5_566
O10 Pb3 O4 53.0(3) 2_556 5_566
O10 Pb3 O4 106.1(3) 5_556 5_566
O10 Pb3 O4 73.9(3) . 5_566
O4 Pb3 O4 64.3(6) . 5_566
O4 Pb3 O4 115.7(6) 5_556 5_566
O3 Pb3 O4 65.4(3) 5_556 1_545
O3 Pb3 O4 114.6(3) . 1_545
O10 Pb3 O4 53.0(3) 6 1_545
O10 Pb3 O4 127.0(3) 2_556 1_545
O10 Pb3 O4 73.9(3) 5_556 1_545
O10 Pb3 O4 106.1(3) . 1_545
O4 Pb3 O4 115.7(6) . 1_545
O4 Pb3 O4 64.3(6) 5_556 1_545
O4 Pb3 O4 180.0 5_566 1_545
O3 Pb3 Se5 97.0(2) 5_556 5_556
O3 Pb3 Se5 83.0(2) . 5_556
O10 Pb3 Se5 98.07(19) 6 5_556
O10 Pb3 Se5 81.93(19) 2_556 5_556
O10 Pb3 Se5 26.4(2) 5_556 5_556
O10 Pb3 Se5 153.6(2) . 5_556
O4 Pb3 Se5 153.0(3) . 5_556
O4 Pb3 Se5 27.0(3) 5_556 5_556
O4 Pb3 Se5 110.0(3) 5_566 5_556
O4 Pb3 Se5 70.0(3) 1_545 5_556
O3 Pb3 Se5 83.0(2) 5_556 1_545
O3 Pb3 Se5 97.0(2) . 1_545
O10 Pb3 Se5 26.4(2) 6 1_545
O10 Pb3 Se5 153.6(2) 2_556 1_545
O10 Pb3 Se5 98.07(19) 5_556 1_545
O10 Pb3 Se5 81.93(19) . 1_545
O4 Pb3 Se5 110.0(3) . 1_545
O4 Pb3 Se5 70.0(3) 5_556 1_545
O4 Pb3 Se5 153.0(3) 5_566 1_545
O4 Pb3 Se5 27.0(3) 1_545 1_545
Se5 Pb3 Se5 86.63(5) 5_556 1_545
O2 Se1 O7 102.8(4) . .
O2 Se1 O7 102.8(4) . 6_565
O7 Se1 O7 99.3(5) . 6_565
O1 Se2 O8 98.0(3) . .
O1 Se2 O8 98.0(3) . 6_565
O8 Se2 O8 97.7(5) . 6_565
O1 Se2 Pb1 52.19(10) . 3_455
O8 Se2 Pb1 50.9(2) . 3_455
O8 Se2 Pb1 120.5(2) 6_565 3_455
O1 Se2 Pb1 52.19(10) . 3_445
O8 Se2 Pb1 120.5(2) . 3_445
O8 Se2 Pb1 50.9(2) 6_565 3_445
Pb1 Se2 Pb1 98.23(5) 3_455 3_445
O1 Se2 Pb1 98.1(3) . 5_565
O8 Se2 Pb1 49.0(2) . 5_565
O8 Se2 Pb1 49.0(2) 6_565 5_565
Pb1 Se2 Pb1 81.91(3) 3_455 5_565
Pb1 Se2 Pb1 81.91(3) 3_445 5_565
O5 Se3 O9 102.1(7) . 6
O5 Se3 O9 102.1(7) . .
O9 Se3 O9 99.7(6) 6 .
O3 Se4 O6 98.0(4) . 6
O3 Se4 O6 98.0(4) . .
O6 Se4 O6 98.5(5) 6 .
O3 Se4 Pb2 53.20(16) . 1_545
O6 Se4 Pb2 117.7(2) 6 1_545
O6 Se4 Pb2 48.2(2) . 1_545
O3 Se4 Pb2 53.20(16) . .
O6 Se4 Pb2 48.2(2) 6 .
O6 Se4 Pb2 117.7(2) . .
Pb2 Se4 Pb2 96.62(5) 1_545 .
O4 Se5 O10 100.4(5) . .
O4 Se5 O10 100.4(5) . 6_565
O10 Se5 O10 95.3(7) . 6_565
O4 Se5 Pb3 59.0(3) . .
O10 Se5 Pb3 42.3(4) . .
O10 Se5 Pb3 109.6(3) 6_565 .
O4 Se5 Pb3 59.0(3) . 1_565
O10 Se5 Pb3 109.6(3) . 1_565
O10 Se5 Pb3 42.3(4) 6_565 1_565
Pb3 Se5 Pb3 93.37(5) . 1_565
O10 Cu1 O10 88.5(6) 3_455 8_455
O10 Cu1 O7 94.6(3) 3_455 3_455
O10 Cu1 O7 171.4(4) 8_455 3_455
O10 Cu1 O7 171.4(4) 3_455 8_455
O10 Cu1 O7 94.6(3) 8_455 8_455
O7 Cu1 O7 81.3(4) 3_455 8_455
O10 Cu1 O5 96.3(6) 3_455 3_455
O10 Cu1 O5 96.3(6) 8_455 3_455
O7 Cu1 O5 91.4(6) 3_455 3_455
O7 Cu1 O5 91.4(6) 8_455 3_455
O10 Cu1 Br2 94.7(3) 3_455 .
O10 Cu1 Br2 94.7(3) 8_455 .
O7 Cu1 Br2 77.0(2) 3_455 .
O7 Cu1 Br2 77.0(2) 8_455 .
O5 Cu1 Br2 164.7(7) 3_455 .
O10 Cu1 Cu2 132.6(3) 3_455 .
O10 Cu1 Cu2 132.6(3) 8_455 .
O7 Cu1 Cu2 41.37(19) 3_455 .
O7 Cu1 Cu2 41.4(2) 8_455 .
O5 Cu1 Cu2 100.3(7) 3_455 .
Br2 Cu1 Cu2 64.37(12) . .
O10 Cu1 Pb3 44.3(3) 3_455 3_455
O10 Cu1 Pb3 44.3(3) 8_455 3_455
O7 Cu1 Pb3 137.5(2) 3_455 3_455
O7 Cu1 Pb3 137.5(2) 8_455 3_455
O5 Cu1 Pb3 101.7(7) 3_455 3_455
Br2 Cu1 Pb3 93.66(13) . 3_455
Cu2 Cu1 Pb3 158.03(7) . 3_455
O6 Cu2 O6 85.4(4) 1_565 6
O6 Cu2 O7 168.0(3) 1_565 8_455
O6 Cu2 O7 95.4(3) 6 8_455
O6 Cu2 O7 95.4(3) 1_565 3_455
O6 Cu2 O7 168.0(3) 6 3_455
O7 Cu2 O7 81.4(4) 8_455 3_455
O6 Cu2 O1 84.0(3) 1_565 .
O6 Cu2 O1 84.0(3) 6 .
O7 Cu2 O1 107.9(3) 8_455 .
O7 Cu2 O1 107.9(3) 3_455 .
O6 Cu2 Cu1 132.1(2) 1_565 .
O6 Cu2 Cu1 132.1(2) 6 .
O7 Cu2 Cu1 41.4(2) 8_455 .
O7 Cu2 Cu1 41.4(2) 3_455 .
O1 Cu2 Cu1 122.4(3) . .
O6 Cu2 Pb2 42.9(2) 1_565 .
O6 Cu2 Pb2 42.9(2) 6 .
O7 Cu2 Pb2 135.4(2) 8_455 .
O7 Cu2 Pb2 135.4(2) 3_455 .
O1 Cu2 Pb2 86.2(2) . .
Cu1 Cu2 Pb2 151.37(7) . .
O9 Cu3 O9 84.6(4) 1_565 6
O9 Cu3 O8 158.4(3) 1_565 4_445
O9 Cu3 O8 90.8(3) 6 4_445
O9 Cu3 O8 90.8(3) 1_565 7_465
O9 Cu3 O8 158.4(3) 6 7_465
O8 Cu3 O8 85.8(4) 4_445 7_465
O9 Cu3 Br1 101.1(2) 1_565 .
O9 Cu3 Br1 101.1(2) 6 .
O8 Cu3 Br1 100.5(2) 4_445 .
O8 Cu3 Br1 100.5(2) 7_465 .
O9 Cu3 Pb1 113.0(2) 1_565 3_445
O9 Cu3 Pb1 55.0(3) 6 3_445
O8 Cu3 Pb1 49.0(2) 4_445 3_445
O8 Cu3 Pb1 108.5(2) 7_465 3_445
Br1 Cu3 Pb1 134.12(2) . 3_445
O9 Cu3 Pb1 55.0(3) 1_565 3_455
O9 Cu3 Pb1 113.0(2) 6 3_455
O8 Cu3 Pb1 108.5(2) 4_445 3_455
O8 Cu3 Pb1 49.0(2) 7_465 3_455
Br1 Cu3 Pb1 134.12(2) . 3_455
Pb1 Cu3 Pb1 91.35(5) 3_445 3_455
O9 Cu3 Pb2 42.9(2) 1_565 .
O9 Cu3 Pb2 42.9(2) 6 .
O8 Cu3 Pb2 125.5(2) 4_445 .
O8 Cu3 Pb2 125.5(2) 7_465 .
Br1 Cu3 Pb2 113.17(5) . .
Pb1 Cu3 Pb2 77.33(3) 3_445 .
Pb1 Cu3 Pb2 77.33(3) 3_455 .
Cu3 Br1 Cu3 180.0 5_565 .
Se2 O1 Cu2 124.0(5) . .
Se2 O1 Pb1 99.2(2) . 3_455
Cu2 O1 Pb1 98.5(2) . 3_455
Se2 O1 Pb1 99.2(2) . 3_445
Cu2 O1 Pb1 98.5(2) . 3_445
Pb1 O1 Pb1 141.7(4) 3_455 3_445
Se1 O2 Pb1 140.7(6) . .
Se4 O3 Pb3 125.5(7) . .
Se4 O3 Pb2 98.7(3) . 1_545
Pb3 O3 Pb2 101.7(2) . 1_545
Se4 O3 Pb2 98.7(3) . .
Pb3 O3 Pb2 101.7(2) . .
Pb2 O3 Pb2 134.4(5) 1_545 .
Se5 O4 Pb2 168.4(10) . 5_566
Se5 O4 Pb3 93.9(4) . .
Pb2 O4 Pb3 92.2(3) 5_566 .
Se5 O4 Pb3 93.9(4) . 1_565
Pb2 O4 Pb3 92.2(3) 5_566 1_565
Pb3 O4 Pb3 115.7(6) . 1_565
Se3 O5 Cu1 178.1(17) . 3_545
Se4 O6 Cu2 125.0(4) . 1_545
Se4 O6 Pb2 103.5(3) . 1_545
Cu2 O6 Pb2 107.5(3) 1_545 1_545
Se4 O6 Pb1 103.8(3) . 3_445
Cu2 O6 Pb1 104.1(3) 1_545 3_445
Pb2 O6 Pb1 113.0(2) 1_545 3_445
Se1 O7 Cu2 131.6(4) . 3_545
Se1 O7 Cu1 118.1(4) . 3_545
Cu2 O7 Cu1 97.2(3) 3_545 3_545
Se2 O8 Cu3 132.5(4) . 7_465
Se2 O8 Pb1 100.0(3) . 3_455
Cu3 O8 Pb1 107.9(3) 7_465 3_455
Se2 O8 Pb1 103.6(3) . 5_565
Cu3 O8 Pb1 99.2(3) 7_465 5_565
Pb1 O8 Pb1 114.0(2) 3_455 5_565
Se3 O9 Cu3 119.4(4) . 1_545
Se3 O9 Pb2 121.9(4) . 1_545
Cu3 O9 Pb2 107.3(3) 1_545 1_545
Se3 O9 Pb1 101.4(3) . 3_445
Cu3 O9 Pb1 92.8(3) 1_545 3_445
Pb2 O9 Pb1 109.1(3) 1_545 3_445
Se5 O10 Cu1 119.5(5) . 3_545
Se5 O10 Pb3 111.3(5) . .
Cu1 O10 Pb3 104.4(4) 3_545 .
Se5 O10 Pb2 106.6(4) . .
Cu1 O10 Pb2 116.2(4) 3_545 .
Pb3 O10 Pb2 96.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O2 2.479(11) .
Pb1 O8 2.731(7) 3_545
Pb1 O8 2.731(7) 8_565
Pb1 O1 2.774(3) 3_545
Pb1 O1 2.774(3) 3
Pb1 O8 2.800(7) 5_565
Pb1 O8 2.800(7) 2
Pb1 O6 2.868(8) 8
Pb1 O6 2.868(8) 3
Pb1 O9 3.005(9) 8
Pb1 O9 3.005(9) 3
Pb1 Se2 3.4660(13) 3_545
Pb2 O4 2.679(14) 5_566
Pb2 O9 2.681(7) 6
Pb2 O9 2.681(7) 1_565
Pb2 O6 2.690(7) 6
Pb2 O6 2.690(7) 1_565
Pb2 O3 2.842(5) 1_565
Pb2 O3 2.842(5) .
Pb2 O10 2.986(10) 6_565
Pb2 O10 2.987(10) .
Pb2 Se4 3.5092(14) 1_565
Pb2 Se4 3.5092(14) .
Pb2 Cu3 3.758(2) .
Pb3 O3 2.531(12) 5_556
Pb3 O3 2.531(12) .
Pb3 O10 2.603(10) 6
Pb3 O10 2.603(10) 2_556
Pb3 O10 2.603(10) 5_556
Pb3 O10 2.603(10) .
Pb3 O4 3.095(10) .
Pb3 O4 3.095(10) 5_556
Pb3 O4 3.095(10) 5_566
Pb3 O4 3.095(10) 1_545
Pb3 Se5 3.6015(14) 5_556
Pb3 Se5 3.6015(14) 1_545
Se1 O2 1.626(11) .
Se1 O7 1.733(7) .
Se1 O7 1.733(7) 6_565
Se2 O1 1.681(9) .
Se2 O8 1.711(7) .
Se2 O8 1.711(7) 6_565
Se2 Pb1 3.4659(13) 3_455
Se2 Pb1 3.4659(13) 3_445
Se2 Pb1 3.6078(18) 5_565
Se3 O5 1.611(16) .
Se3 O9 1.707(7) 6
Se3 O9 1.707(7) .
Se4 O3 1.673(12) .
Se4 O6 1.712(7) 6
Se4 O6 1.712(7) .
Se4 Pb2 3.5091(14) 1_545
Se5 O4 1.641(14) .
Se5 O10 1.717(9) .
Se5 O10 1.717(9) 6_565
Se5 Pb3 3.6016(14) 1_565
Cu1 O10 1.938(8) 3_455
Cu1 O10 1.938(8) 8_455
Cu1 O7 1.995(7) 3_455
Cu1 O7 1.995(7) 8_455
Cu1 O5 2.170(16) 3_455
Cu1 Br2 2.785(5) .
Cu1 Cu2 2.991(3) .
Cu1 Pb3 3.611(2) 3_455
Cu2 O6 1.950(7) 1_565
Cu2 O6 1.950(7) 6
Cu2 O7 1.993(7) 8_455
Cu2 O7 1.993(7) 3_455
Cu2 O1 2.277(10) .
Cu3 O9 1.954(8) 1_565
Cu3 O9 1.954(8) 6
Cu3 O8 1.957(7) 4_445
Cu3 O8 1.957(7) 7_465
Cu3 Br1 2.7130(19) .
Cu3 Pb1 3.6628(15) 3_445
Cu3 Pb1 3.6628(15) 3_455
Br1 Cu3 2.7130(19) 5_565
O1 Pb1 2.774(3) 3_455
O1 Pb1 2.774(3) 3_445
O3 Pb2 2.842(5) 1_545
O4 Pb2 2.679(14) 5_566
O4 Pb3 3.095(10) 1_565
O5 Cu1 2.170(16) 3_545
O6 Cu2 1.950(7) 1_545
O6 Pb2 2.690(7) 1_545
O6 Pb1 2.868(8) 3_445
O7 Cu2 1.993(7) 3_545
O7 Cu1 1.995(7) 3_545
O8 Cu3 1.957(7) 7_465
O8 Pb1 2.731(7) 3_455
O8 Pb1 2.800(7) 5_565
O9 Cu3 1.954(8) 1_545
O9 Pb2 2.681(7) 1_545
O9 Pb1 3.005(9) 3_445
O10 Cu1 1.938(8) 3_545

_cod_database_fobs_code 2108344
