#------------------------------------------------------------------------------
#$Date: 2026-08-29 14:55:01 +0100 (Sat, 29 Aug 2026) $
#$Revision: 306771 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577472.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_1577472
loop_
_publ_author_name
'Kunisawa, Hibiki'
'Yamaura, Jun-ichi'
'Nomura, Toshihiro'
_publ_section_title
;
Dilead(II) oxyhydroxide bromide
;
_journal_coeditor_code WM4254
_journal_issue 8
_journal_name_full IUCrData
_journal_paper_doi 10.1107/S241431462600790X
_journal_volume 11
_journal_year 2026
_chemical_formula_iupac 'Pb2 O (OH) Br'
_chemical_formula_moiety 'Br H O2 Pb2'
_chemical_formula_sum 'Br H O2 Pb2'
_chemical_formula_weight 526.29
_chemical_name_common Pb~2~O(OH)Br
_chemical_name_systematic 'Dilead(II) oxyhydroxide bromide'
_space_group_crystal_system tetragonal
_space_group_IT_number 132
_space_group_name_Hall '-P 4c 2c'
_space_group_name_H-M_alt 'P 42/m c m'
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2026.03.20 svn.r2bc28608 for OlexSys, GUI svn.r7530)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.8161(3)
_cell_length_b 5.8161(3)
_cell_length_c 12.8870(13)
_cell_measurement_reflns_used 2463
_cell_measurement_temperature 296.0(10)
_cell_measurement_theta_max 34.317
_cell_measurement_theta_min 3.117
_cell_volume 435.93(5)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
VESTA (Momma & Izumi, 2011)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009), publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 296.0(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0620
_diffrn_reflns_av_unetI/netI 0.0529
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 9139
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 38.835
_diffrn_reflns_theta_min 3.162
_diffrn_source 'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu 86.129
_exptl_absorpt_correction_T_max 1.0000
_exptl_absorpt_correction_T_min 0.5424
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 8.019
_exptl_crystal_description plate
_exptl_crystal_F_000 860
_exptl_crystal_size_max 0.100
_exptl_crystal_size_mid 0.075
_exptl_crystal_size_min 0.012
_refine_diff_density_max 6.548
_refine_diff_density_min -4.220
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.119
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 18
_refine_ls_number_reflns 705
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.119
_refine_ls_R_factor_all 0.0736
_refine_ls_R_factor_gt 0.0435
_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/[\s^2^(Fo^2^)+(0.0369P)^2^+26.4764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1176
_refine_ls_wR_factor_ref 0.1305
_reflns_number_gt 460
_reflns_number_total 705
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm4254.cif
_cod_data_source_block I
_cod_original_cell_volume 435.93(6)
_cod_database_code 1577472
_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.
;
_shelx_estimated_absorpt_t_min 0.038
_shelx_estimated_absorpt_t_max 0.394
_shelx_hkl_file
;
0 0 2 386.67 40.40
0 0 -2 394.80 40.44
0 0 3 -1.21 1.65
0 0 -3 1.04 1.76
0 0 -3 1.10 1.70
0 0 3 -0.72 1.70
0 0 -4 2113.89 222.01
0 0 4 2208.45 221.94
0 0 -4 2151.60 221.87
0 0 5 -0.76 2.23
0 0 -5 0.43 2.41
0 0 -6 5246.04 538.68
0 0 -7 -0.59 2.76
0 0 -8 1522.21 157.59
0 0 -9 0.76 3.45
0 0 -10 2516.24 259.81
0 0 -11 5.65 4.32
0 0 -12 612.25 65.31
0 0 -13 2.28 5.03
0 0 -13 3.67 7.05
0 0 -14 1321.16 135.44
0 0 -14 1247.12 137.04
0 0 -15 -2.18 8.65
0 0 -15 -4.09 6.00
0 0 -16 408.09 45.98
0 0 -16 416.49 48.40
0 0 -17 -9.32 7.08
0 0 -17 7.66 9.34
0 0 -18 16.49 11.32
0 0 -19 -2.93 10.72
0 0 -20 606.01 70.03
0 0 -21 -9.78 13.50
0 0 -22 -3.37 12.96
1 0 0 81.57 8.73
-1 0 0 80.59 8.61
0 1 0 87.55 8.58
-1 0 0 66.99 8.46
0 -1 1 0.66 1.46
0 1 1 0.81 1.40
0 -1 1 0.74 1.25
1 0 1 -0.79 0.98
1 0 1 -0.20 1.25
0 -1 -1 0.61 1.09
0 -1 1 -0.91 1.78
0 1 1 0.23 1.51
0 -1 -1 0.19 1.32
1 0 -1 1.76 1.35
-1 0 1 0.18 1.24
0 1 1 0.15 1.06
1 0 -1 -1.62 1.56
-1 0 -1 0.65 1.08
1 0 1 0.49 1.08
0 1 -1 -0.48 1.52
0 1 1 -0.18 1.28
0 1 -1 -0.56 1.36
-1 0 -1 0.42 1.24
0 -1 -1 -0.22 1.51
-1 0 -1 -0.18 1.26
1 0 -1 -0.32 1.13
-1 0 1 0.33 1.13
-1 0 1 -0.21 1.37
0 1 2 2.08 1.36
0 1 -2 2.60 1.75
-1 0 -2 1.86 0.98
0 -1 -2 3.33 1.28
1 0 -2 2.81 1.10
0 1 -2 5.48 2.47
-1 0 -2 -0.59 1.55
-1 0 2 2.51 1.40
0 1 -2 1.66 1.37
1 0 2 1.79 1.49
1 0 2 2.81 1.18
1 0 -2 1.25 2.05
0 1 2 0.89 1.55
1 0 -2 1.58 1.49
0 -1 -2 4.13 2.00
0 -1 -2 1.39 1.35
-1 0 -2 1.11 1.37
0 1 2 6.00 1.45
1 0 2 2.67 1.70
1 0 2 0.19 0.85
-1 0 -2 0.48 1.10
0 -1 -2 1.75 1.57
-1 0 2 1.11 1.77
0 -1 2 0.89 1.54
0 1 2 1.26 1.70
0 -1 2 3.90 1.53
-1 0 2 4.67 1.28
0 1 3 0.45 1.59
0 -1 -3 -0.73 1.40
0 1 3 -0.31 1.92
-1 0 3 0.17 1.25
-1 0 -3 -0.37 1.21
0 1 3 0.42 1.35
1 0 3 -0.25 1.06
1 0 3 0.50 1.16
0 -1 -3 -0.35 2.15
0 -1 3 -0.22 1.46
1 0 -3 3.79 2.48
0 1 -3 -1.07 1.64
1 0 -3 1.66 1.08
0 -1 -3 -1.07 1.53
-1 0 -3 -0.80 1.03
0 1 3 0.17 1.13
-1 0 3 0.72 2.04
0 1 -3 0.18 1.30
0 -1 3 -0.19 1.33
-1 0 -3 1.50 1.80
-1 0 -3 -0.22 0.97
0 1 -3 -0.92 1.71
-1 0 3 0.34 1.06
0 -1 3 2.09 1.96
0 -1 -3 0.91 1.75
0 1 4 44.16 4.42
1 0 4 39.13 4.45
0 1 -4 50.17 4.57
1 0 -4 35.46 4.32
0 1 4 37.64 4.78
0 -1 -4 44.80 4.55
0 -1 4 38.26 4.67
-1 0 -4 30.04 4.36
1 0 -4 31.56 5.33
1 0 4 32.76 4.40
-1 0 4 30.90 4.41
0 1 4 40.92 4.59
-1 0 -4 38.94 4.34
-1 0 -4 31.08 4.36
0 -1 -4 38.33 4.60
0 -1 4 41.14 5.29
0 1 -4 41.05 5.01
-1 0 4 39.39 5.46
0 -1 4 44.97 4.52
0 1 -4 46.11 4.69
0 -1 -4 42.26 5.06
0 -1 -4 43.11 5.59
-1 0 -4 30.02 4.93
1 0 4 33.42 4.99
-1 0 4 32.69 4.37
1 0 -5 -1.19 2.90
0 -1 5 -0.22 1.43
0 -1 -5 0.16 1.07
0 1 5 0.30 1.75
1 0 5 -0.83 2.27
-1 0 5 -0.48 1.14
0 1 -5 1.83 2.90
-1 0 -5 0.88 1.22
0 -1 -5 -2.26 2.97
-1 0 -5 -0.45 0.99
0 1 5 -0.57 1.08
-1 0 -5 0.79 1.34
0 -1 -5 -0.75 2.25
-1 0 5 1.15 1.10
0 1 -5 -0.16 1.11
0 -1 5 1.09 1.33
0 1 -5 -0.40 1.33
1 0 5 -0.16 1.11
0 1 5 0.17 1.20
-1 0 -5 -0.90 1.81
0 -1 -5 0.37 1.25
-1 0 -6 47.11 5.58
0 -1 6 56.64 5.41
-1 0 6 33.78 5.17
0 -1 -6 57.30 5.29
0 1 6 49.07 5.20
-1 0 -6 51.20 6.13
0 1 6 54.37 6.06
0 -1 -6 52.90 6.30
0 1 -6 51.86 5.38
0 1 -6 51.46 5.29
1 0 6 46.60 6.42
-1 0 -6 35.57 5.11
-1 0 6 43.97 5.18
1 0 -6 39.83 6.87
0 1 -6 53.62 7.27
0 1 6 58.26 5.36
0 -1 -6 48.79 6.96
-1 0 6 42.64 5.24
-1 0 -6 39.03 5.25
-1 0 7 -0.68 1.04
0 1 7 0.40 1.08
0 1 -7 -1.64 3.52
-1 0 7 -0.24 0.97
-1 0 -7 0.28 1.73
0 -1 7 1.51 1.09
0 -1 -7 -1.03 2.72
0 1 -7 -0.16 1.17
0 1 -7 -0.26 1.02
-1 0 -7 -0.92 1.16
0 1 7 1.46 0.92
-1 0 -7 0.54 1.04
0 -1 -7 -0.64 0.85
1 0 -7 -2.34 3.31
-1 0 -7 3.65 2.73
1 0 7 1.20 3.11
-1 0 7 0.69 0.98
-1 0 -7 0.47 0.86
0 -1 -7 -0.84 3.27
0 1 7 0.88 2.27
1 0 8 2.77 3.52
-1 0 8 4.10 1.01
1 0 -8 7.88 4.31
0 1 -8 6.46 1.43
0 1 -8 7.38 4.27
-1 0 8 4.26 1.06
-1 0 -8 4.23 1.24
0 -1 -8 2.97 3.14
-1 0 -8 6.86 1.12
0 -1 8 7.48 1.24
-1 0 8 3.10 1.11
0 -1 8 0.80 3.87
-1 0 -8 11.58 3.29
0 1 -8 2.26 1.16
-1 0 -8 2.53 2.01
-1 0 -8 4.01 1.11
0 -1 -8 9.88 4.37
1 0 -9 2.91 4.65
0 -1 -9 -1.14 4.45
0 1 -9 -1.02 4.82
0 -1 -9 -3.38 3.34
-1 0 -9 0.59 2.88
0 -1 9 4.50 4.53
0 -1 -10 20.74 7.30
0 1 -10 30.84 6.43
-1 0 -10 20.03 4.92
1 0 -10 26.15 7.72
0 -1 -10 28.00 5.47
1 0 -10 21.34 6.30
0 1 -11 -1.18 4.80
-1 0 -11 -2.98 3.68
0 -1 -11 -1.46 5.50
0 -1 -11 4.23 4.22
1 0 -11 -1.17 4.81
1 0 -11 -4.84 6.19
-1 0 -12 -1.65 3.94
0 1 -12 1.26 5.05
0 -1 -12 5.62 4.41
1 0 -12 5.34 6.73
1 0 -12 1.27 5.04
0 -1 -12 6.49 6.33
0 -1 -13 -3.09 4.79
1 0 -13 -1.95 7.01
-1 0 -13 -0.92 4.39
0 1 -13 4.01 5.52
0 -1 -13 -1.79 6.87
1 0 -13 -4.15 6.31
1 0 -14 3.00 6.38
0 -1 -14 27.48 8.96
0 1 -14 19.87 6.84
0 -1 -14 8.79 5.56
1 0 -14 -14.90 8.69
-1 0 -14 7.99 4.98
0 -1 -15 -4.67 5.73
1 0 -15 -2.32 9.31
-1 0 -15 -7.49 5.40
0 1 -15 1.51 6.58
1 0 -15 4.87 6.52
0 -1 -15 -4.28 9.31
1 0 -16 2.51 9.48
0 1 -16 4.83 6.83
0 -1 -16 2.33 8.79
-1 0 -16 -3.34 5.57
1 0 -16 1.74 7.66
-1 0 -16 2.28 8.74
0 -1 -16 10.73 6.22
1 0 -17 -3.73 8.48
0 1 -17 3.41 7.58
0 -1 -17 5.02 9.49
-1 0 -17 -7.36 9.86
0 1 -17 5.46 10.49
1 0 -17 -10.81 10.54
1 0 -18 19.60 9.32
0 1 -18 2.91 10.83
0 1 -18 -1.80 7.82
0 -1 -18 2.70 11.01
1 0 -18 -11.60 11.14
-1 0 -18 13.16 10.27
1 0 -19 -6.02 8.83
0 -1 -19 -8.63 11.04
1 0 -19 9.28 12.06
0 1 -19 12.35 11.66
-1 0 -19 -2.81 10.63
0 -1 -20 -9.15 11.34
0 1 -20 16.23 13.22
1 0 -20 22.92 12.96
-1 0 -20 -8.94 11.79
0 -1 -21 32.00 14.08
1 0 -21 3.42 12.52
0 1 -21 -13.57 12.19
-1 0 -21 6.25 13.09
0 -1 -22 3.33 13.38
1 0 -22 -10.66 14.07
-1 0 -22 -12.98 12.86
0 1 -22 -3.50 13.65
1 1 0 -0.82 1.76
1 1 0 0.52 1.11
-1 -1 0 0.52 0.81
1 1 0 -1.28 1.36
1 1 1 1296.34 129.47
-1 1 -1 1204.23 129.69
1 1 1 1258.81 129.60
-1 -1 1 1203.66 129.49
1 1 -1 1254.92 129.68
-1 -1 -1 1307.17 129.79
1 -1 1 1266.02 129.74
-1 -1 -1 1236.09 129.69
-1 -1 1 1303.57 129.79
-1 1 -1 1273.34 129.71
1 1 -1 1270.31 130.03
-1 -1 1 1288.83 129.71
1 1 -1 1178.34 129.77
1 1 1 1273.44 129.67
1 -1 -1 1283.39 129.72
1 1 -1 1308.41 129.74
-1 1 1 1289.34 129.75
1 1 1 1238.93 129.80
1 -1 1 1230.79 129.74
1 1 -2 1.43 1.61
1 1 2 0.42 0.82
-1 -1 2 -0.46 1.62
1 -1 -2 -1.17 2.20
1 1 2 0.23 1.41
1 -1 2 -0.78 1.75
-1 -1 2 -0.23 1.48
1 -1 -2 -0.71 1.41
1 1 -2 -0.46 1.46
1 -1 2 1.30 1.50
-1 -1 -2 0.61 1.07
-1 -1 -2 0.24 1.46
-1 1 -2 0.73 1.63
1 1 -2 0.29 1.76
1 1 2 0.56 1.82
-1 1 2 -1.37 2.18
-1 -1 -2 0.08 0.88
-1 1 -2 -0.74 1.59
-1 -1 -2 -1.58 1.70
1 1 -2 -1.81 1.64
-1 -1 2 0.52 1.58
-1 1 2 0.52 1.73
-1 1 -3 9528.44 1002.69
-1 -1 -3 9821.65 1002.68
-1 -1 -3 9572.45 1002.51
-1 -1 -3 9688.02 1002.74
1 -1 -3 9847.52 1002.67
-1 -1 3 9731.61 1002.74
-1 -1 -3 9800.44 1002.66
1 -1 3 9693.72 1003.17
-1 1 3 9826.84 1002.76
-1 -1 3 9955.71 1002.68
-1 -1 3 9823.41 1002.87
-1 1 3 9868.28 1003.06
-1 1 -3 9933.02 1002.79
1 1 3 9798.12 1002.66
1 1 -3 9999.00 1002.69
1 -1 -3 9713.09 1003.23
1 1 -3 9902.28 1002.84
1 -1 3 9868.61 1002.76
1 -1 3 9587.46 1002.84
1 1 3 9794.25 1002.80
1 1 -3 9721.99 1002.85
-1 1 -4 -0.31 1.81
1 1 4 -0.81 1.57
1 -1 4 0.77 1.50
1 -1 4 1.01 2.92
-1 -1 -4 0.34 1.88
1 -1 4 0.34 1.87
-1 1 -4 0.24 1.39
-1 -1 4 -0.50 1.49
-1 1 4 -0.43 2.22
-1 -1 -4 0.44 1.33
-1 -1 4 -0.89 1.39
-1 -1 4 0.40 2.33
1 -1 -4 -0.43 1.38
-1 1 4 0.26 1.56
1 1 4 -0.87 1.34
1 -1 -4 1.08 2.72
-1 -1 -4 -0.22 1.38
1 1 -4 0.58 1.67
-1 -1 -4 -1.24 1.45
1 1 -4 -0.23 1.36
-1 -1 5 249.09 28.17
-1 1 5 251.50 27.62
1 1 -5 278.07 29.02
1 1 5 246.42 27.59
1 -1 -5 247.73 27.47
1 1 -5 266.78 27.71
-1 -1 -5 256.79 27.52
1 -1 -5 282.56 28.92
1 -1 5 242.03 27.60
-1 -1 -5 270.80 27.74
-1 -1 -5 281.14 27.29
-1 -1 5 249.57 27.57
-1 1 -5 275.91 27.80
-1 -1 -5 253.05 27.57
1 -1 5 264.94 27.97
-1 1 -5 290.03 28.00
-1 1 -5 273.14 27.59
-1 -1 5 287.01 27.58
1 -1 -5 252.65 28.56
1 -1 6 0.75 1.48
-1 -1 6 -1.20 1.40
-1 -1 -6 0.20 1.41
1 -1 -6 0.84 3.59
-1 -1 -6 -1.37 1.43
-1 -1 -6 -0.21 1.17
-1 -1 -6 -0.59 1.22
1 1 -6 -0.86 3.79
1 -1 6 0.63 3.27
1 -1 -6 0.58 1.20
-1 -1 6 -0.70 1.39
-1 1 -6 1.58 1.42
-1 -1 -6 -0.39 0.93
1 -1 6 0.44 2.39
-1 1 6 1.00 1.65
-1 -1 6 -0.21 1.27
-1 1 -6 -1.22 1.77
-1 1 6 -0.65 1.87
1 -1 -6 -1.36 3.45
1 1 -6 0.27 1.62
1 1 6 0.24 1.45
1 -1 -7 2735.06 279.44
-1 1 -7 2721.34 277.75
-1 -1 -7 2750.66 277.49
-1 -1 7 2834.90 277.55
-1 1 7 2652.21 277.60
1 1 -7 2781.74 279.38
1 -1 -7 2677.75 278.85
1 1 7 2653.37 277.58
-1 -1 7 2776.35 277.62
1 -1 -7 2689.01 277.50
-1 -1 -7 2781.66 277.47
-1 1 7 2738.73 277.76
-1 -1 -7 2709.66 277.51
1 -1 7 2618.16 278.79
1 -1 7 2796.73 278.36
1 -1 7 2667.90 277.62
-1 -1 -7 2650.69 277.57
-1 -1 7 2629.92 277.56
-1 1 -7 2733.58 277.58
-1 -1 -7 2671.23 277.70
1 1 -7 2538.52 277.64
1 1 8 0.62 1.47
1 -1 -8 -2.27 4.68
-1 1 8 -0.76 1.41
-1 -1 -8 0.64 1.43
1 -1 8 0.83 4.02
-1 1 8 -0.58 1.42
-1 1 8 0.24 1.67
1 1 -8 1.68 1.63
-1 -1 -8 -0.63 1.46
1 1 -8 -1.05 4.05
-1 -1 8 0.68 1.49
-1 -1 -8 -0.33 1.19
-1 1 -8 -0.81 1.77
1 -1 8 -0.22 1.46
1 -1 -8 1.67 3.44
1 -1 -8 0.49 1.16
-1 -1 -8 -0.93 1.37
-1 1 -8 2.47 3.75
-1 -1 -8 1.05 2.23
-1 1 -8 0.40 1.40
-1 -1 8 -0.95 1.26
-1 -1 8 -1.19 1.34
-1 1 9 1859.95 194.06
1 -1 9 1976.07 196.06
-1 1 9 1877.93 194.05
-1 -1 -9 2011.03 196.33
-1 1 9 1857.62 194.11
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-5 8 5 2.98 12.97
8 -5 -5 16.31 12.15
5 -8 -5 -2.46 10.81
8 -5 5 -5.58 9.28
5 -8 5 8.40 9.67
5 8 -5 -2.52 10.55
5 8 5 9.75 10.60
8 5 -5 2.30 9.98
8 5 5 9.13 10.39
8 -5 5 9.91 9.70
-8 5 5 3.05 11.91
-8 5 -5 -13.64 11.71
5 8 -5 28.97 14.32
8 5 -6 105.11 16.49
-5 8 -6 45.25 13.66
-5 8 6 23.74 13.85
8 -5 -6 61.63 14.06
5 -8 -6 31.78 13.03
8 -5 6 41.28 12.23
5 -8 6 75.55 14.09
5 8 -6 34.11 13.61
5 8 6 40.12 13.25
8 5 -6 76.92 14.36
8 5 6 105.57 16.04
8 -5 6 44.10 12.84
-8 5 6 66.80 17.96
-8 5 -6 42.77 13.81
5 8 -6 54.10 16.58
8 5 -7 50.76 16.41
-5 8 -7 75.18 16.59
-5 8 7 100.30 19.31
8 -5 -7 83.44 17.07
5 -8 -7 79.91 17.29
8 -5 7 71.54 14.44
5 -8 7 108.54 16.69
5 8 -7 107.85 17.82
5 8 7 103.29 16.61
8 5 -7 80.41 16.28
8 -5 7 66.70 14.70
-8 5 7 48.06 17.93
-8 5 -7 96.84 18.53
5 8 -7 129.78 21.01
8 5 -8 16.89 12.56
-5 8 -8 -7.03 10.22
-5 8 8 11.69 13.48
5 8 -8 27.21 10.24
5 8 8 -6.61 10.40
8 -5 8 17.94 9.55
-8 5 8 17.83 12.30
-8 5 -8 5.15 11.23
5 8 -8 12.62 13.90
8 -6 0 49.33 13.61
8 -6 -1 2.26 10.64
8 -6 1 -2.20 10.22
8 -6 1 -2.36 11.10
8 -6 2 -8.66 11.13
8 -6 2 -9.33 11.56
8 -6 3 4.22 10.32
9 0 0 174.46 24.57
0 -9 0 231.44 26.07
0 -9 0 180.45 24.41
9 0 -1 3.66 8.96
0 9 1 5.69 11.25
0 -9 -1 -5.21 9.06
0 -9 1 1.78 8.96
0 -9 -1 1.48 7.93
0 -9 1 11.90 8.14
9 0 -2 3.96 9.15
0 9 -2 5.36 10.64
0 9 2 2.85 12.27
0 -9 -2 3.43 8.42
0 -9 2 19.92 9.86
0 -9 -2 1.48 8.01
0 -9 2 16.44 8.70
9 0 -3 4.18 9.82
0 9 -3 -5.21 11.85
0 9 3 -11.37 12.65
0 -9 -3 -1.69 8.78
0 -9 3 12.93 9.54
9 0 -4 37.82 13.92
0 9 -4 70.61 15.50
0 9 4 75.84 16.10
0 -9 -4 47.73 12.29
0 -9 4 97.36 14.68
9 0 -5 -4.65 9.73
0 9 -5 12.22 11.25
0 9 5 -16.31 11.67
0 -9 -5 -1.60 8.21
0 -9 5 3.83 9.64
9 0 -6 104.48 19.86
0 9 -6 100.68 19.44
0 9 6 119.61 20.96
0 -9 6 173.76 20.55
0 -9 6 133.57 18.26
9 0 -7 10.33 11.40
0 9 -7 -2.28 10.53
0 9 7 10.34 11.00
0 -9 7 7.98 9.72
0 -9 7 18.37 9.45
9 0 -8 24.23 11.78
0 9 -8 -2.22 9.99
0 9 8 20.04 11.99
0 -9 8 20.31 9.11
9 0 -9 2.80 11.40
0 9 -9 6.43 9.97
0 9 9 -2.38 10.62
0 -9 9 -6.45 8.62
0 9 -9 -17.36 14.33
0 9 -10 95.77 16.60
0 9 10 63.71 15.82
0 -9 10 116.56 15.95
0 9 -11 1.98 9.11
9 -1 0 1.75 7.96
1 -9 0 -3.72 8.93
-1 -9 0 -6.82 8.88
1 -9 0 1.76 8.79
9 1 -1 58.45 12.27
9 -1 -1 49.12 11.68
9 -1 1 38.93 9.92
-1 9 1 31.50 13.59
1 9 1 45.68 14.74
1 -9 -1 36.99 11.18
1 -9 1 31.83 11.23
-1 -9 -1 33.30 10.20
-1 -9 1 33.13 11.19
1 -9 -1 28.20 10.65
1 -9 1 33.24 10.71
9 1 -2 11.62 9.21
9 -1 -2 1.99 8.85
-1 9 -2 -2.69 11.10
-1 9 2 2.87 12.18
1 9 -2 13.56 10.89
1 9 2 14.14 11.99
1 -9 -2 -5.52 9.84
1 -9 2 7.50 9.00
-1 -9 -2 -8.10 7.78
-1 -9 2 3.56 8.53
1 -9 -2 -10.57 9.03
1 -9 2 13.91 9.73
9 1 -3 201.53 26.22
9 -1 -3 222.17 26.64
-1 9 -3 182.07 27.47
-1 9 3 122.93 26.31
1 9 -3 130.53 25.87
1 9 3 146.46 26.76
1 -9 -3 187.10 25.48
1 -9 3 242.54 26.45
-1 -9 -3 224.02 24.94
-1 -9 3 227.89 25.88
1 -9 -3 173.67 24.97
1 -9 3 226.24 25.82
9 1 -4 4.40 10.35
9 -1 -4 -6.61 9.58
-1 9 -4 -10.04 10.50
-1 9 4 -8.47 11.17
1 9 -4 -2.54 11.29
1 9 4 8.35 12.39
1 -9 -4 1.84 9.33
1 -9 4 -5.73 8.90
-1 -9 -4 1.51 7.86
-1 -9 4 -1.87 9.59
1 -9 -4 8.72 9.69
1 -9 4 -8.70 9.38
9 1 -5 -2.31 9.92
9 -1 -5 -2.34 10.02
-1 9 -5 -4.85 10.53
-1 9 5 -11.08 10.96
1 9 -5 7.40 10.58
1 9 5 8.20 10.65
1 -9 -5 1.81 8.76
1 -9 5 9.69 9.21
-1 -9 5 1.28 7.30
9 1 -6 -12.10 10.89
9 -1 -6 -9.73 10.04
-1 9 -6 2.35 10.19
-1 9 6 -5.41 11.17
1 9 -6 4.80 9.90
1 9 6 -10.67 11.73
1 -9 -6 8.80 8.86
1 -9 6 -1.95 9.55
-1 -9 6 5.33 7.68
1 9 -6 3.21 12.32
9 1 -7 59.17 16.30
9 -1 -7 109.08 17.71
-1 9 -7 65.36 15.93
-1 9 7 96.55 18.61
1 9 -7 46.70 15.55
1 9 7 66.51 16.60
1 -9 -7 91.03 14.92
1 -9 7 122.89 16.89
-1 -9 7 96.40 14.12
1 9 -7 99.37 20.17
9 1 -8 18.78 12.35
9 -1 -8 2.69 11.25
-1 9 -8 -4.39 9.54
-1 9 8 5.07 10.03
1 9 -8 2.24 9.87
1 9 8 2.47 10.46
1 -9 8 15.21 9.46
-1 -9 8 -2.87 7.79
1 9 -8 -10.23 14.08
9 1 -9 69.64 16.53
9 -1 -9 50.33 15.22
-1 9 -9 51.41 13.58
-1 9 9 48.37 13.85
1 9 -9 43.60 13.29
1 9 9 42.53 13.67
1 -9 9 55.40 12.70
-1 -9 9 69.31 11.97
1 9 -9 48.87 16.81
-1 9 -10 2.06 9.57
-1 9 10 4.64 10.21
1 9 -10 -6.22 9.76
1 9 10 -6.62 10.59
-1 -9 10 18.24 8.82
9 -2 0 176.86 23.55
2 -9 0 180.99 24.14
2 -9 0 164.02 24.35
-2 9 1 11.63 12.00
9 -2 -1 5.88 8.92
9 -2 1 12.01 8.48
2 9 1 11.44 11.32
2 -9 -1 3.98 8.87
2 -9 1 7.96 9.92
2 -9 -1 -12.02 10.45
2 -9 1 -9.97 10.04
2 9 -1 -5.55 12.49
9 2 -2 16.99 9.78
-2 9 -2 13.64 10.81
-2 9 2 5.84 11.22
9 -2 -2 -2.04 8.67
9 -2 2 20.97 8.57
2 9 -2 10.99 11.20
2 9 2 -11.45 12.30
2 -9 -2 6.05 9.79
2 -9 2 7.87 10.10
2 -9 -2 7.99 10.61
2 -9 2 5.92 10.05
2 9 -2 -14.32 11.35
9 2 -3 28.26 10.50
-2 9 -3 21.01 11.49
-2 9 3 14.46 11.99
9 -2 -3 40.79 12.48
2 9 -3 13.41 11.30
2 9 3 -2.84 11.30
2 -9 -3 24.21 10.58
2 -9 3 23.68 10.78
2 -9 -3 31.84 11.60
2 -9 3 43.26 12.29
2 9 -3 5.91 12.24
9 2 -4 60.86 15.13
9 -2 -4 84.37 15.29
-2 9 -4 70.77 16.01
-2 9 4 117.07 18.36
2 -9 -4 80.56 15.68
2 9 -4 67.90 15.93
2 9 4 64.42 16.93
2 -9 4 74.68 14.62
2 -9 4 62.38 14.60
2 9 -4 85.36 17.89
9 2 -5 -11.45 10.31
9 -2 -5 11.50 10.23
-2 9 -5 2.43 10.96
-2 9 5 -2.81 11.43
2 -9 -5 2.00 8.70
2 9 -5 22.85 12.06
2 9 5 10.81 11.89
2 -9 5 1.98 9.48
2 -9 5 -5.82 9.77
2 9 -5 12.56 12.06
9 2 -6 48.09 16.18
9 -2 -6 99.60 17.96
-2 9 -6 105.55 17.94
-2 9 6 118.08 19.84
2 -9 -6 94.82 16.47
2 9 -6 104.48 18.18
2 9 6 99.99 18.62
2 -9 6 77.91 16.21
2 9 -6 139.05 22.27
9 2 -7 7.68 10.75
9 -2 -7 7.57 10.86
-2 9 -7 -4.54 10.81
-2 9 7 -2.67 10.90
2 -9 -7 27.43 10.59
2 9 -7 14.14 10.76
2 9 7 12.72 10.81
2 9 -7 13.32 12.61
9 2 -8 2.67 11.39
9 -2 -8 -2.62 11.60
-2 9 -8 17.54 11.41
-2 9 8 15.61 11.38
2 -9 -8 3.77 8.96
2 9 -8 2.28 9.75
2 9 8 17.09 11.31
2 -9 8 37.84 11.38
2 9 -8 44.32 16.57
9 2 -9 8.31 12.76
-2 9 -9 -2.13 9.61
-2 9 9 -2.53 10.43
2 9 -9 -4.36 9.93
2 9 9 -4.61 10.94
9 -3 0 11.66 8.95
3 -9 0 2.14 9.73
3 -9 0 -6.67 11.19
3 9 0 -13.33 11.86
-3 9 1 29.57 13.83
9 -3 -1 24.08 10.29
9 -3 1 12.88 9.38
3 -9 -1 27.96 10.82
3 -9 1 10.51 10.09
3 9 1 5.72 12.21
3 -9 -1 4.45 11.08
3 -9 1 6.64 11.03
3 9 -1 8.37 11.91
-3 9 -2 -2.78 11.80
-3 9 2 2.97 12.08
9 -3 -2 -4.20 10.29
9 -3 2 -3.53 8.72
3 -9 -2 -4.32 10.06
3 -9 2 6.27 9.93
3 9 -2 -2.78 12.65
3 9 2 -11.40 12.83
3 -9 -2 -2.22 11.18
3 -9 2 -15.41 11.19
3 9 -2 -2.90 12.13
-3 9 -3 56.44 17.06
-3 9 3 85.32 19.06
9 -3 -3 114.40 18.14
9 -3 3 100.85 16.02
3 -9 -3 127.73 19.04
3 -9 3 116.32 18.02
3 9 -3 146.67 21.08
3 9 3 76.05 18.69
3 -9 3 119.52 18.81
3 9 -3 95.81 19.93
9 3 -4 2.14 9.08
-3 9 -4 2.58 10.92
-3 9 4 8.73 12.01
9 -3 -4 -6.75 10.36
3 -9 -4 -6.61 10.36
3 -9 4 2.04 9.60
3 9 -4 5.29 10.92
3 9 4 -8.29 12.01
3 -9 4 6.44 10.40
3 9 -4 -3.08 12.54
9 3 -5 -6.81 10.11
-3 9 -5 22.29 11.77
-3 9 5 -20.07 12.91
9 -3 -5 4.63 9.56
3 -9 -5 -4.39 10.00
3 9 -5 -17.97 12.69
3 9 5 2.70 11.58
3 -9 5 -2.14 10.26
3 9 -5 3.18 12.76
9 3 -6 7.19 9.76
-3 9 -6 7.14 11.66
-3 9 6 2.82 11.49
9 -3 -6 7.27 10.15
3 -9 -6 8.71 11.07
3 9 -6 2.48 10.53
3 9 6 2.61 11.90
3 -9 6 4.24 11.05
3 9 -6 -3.25 14.30
9 3 -7 47.84 13.33
-3 9 -7 34.44 11.95
-3 9 7 13.83 12.02
9 -3 -7 25.03 12.81
3 -9 -7 56.47 13.71
3 9 -7 52.69 14.29
3 9 7 39.98 13.13
3 9 -7 33.14 15.55
9 3 -8 18.76 12.09
-3 9 8 5.40 11.33
3 -9 -8 2.12 9.78
3 9 8 9.55 10.66
9 -4 0 108.55 18.88
4 -9 0 149.97 20.63
4 -9 0 103.65 20.63
-4 9 1 9.00 12.33
9 -4 -1 18.83 10.56
9 -4 1 13.74 10.94
4 -9 -1 32.63 13.05
4 -9 1 17.97 11.42
4 9 1 20.12 11.65
4 -9 -1 26.54 12.78
4 -9 1 -2.40 12.74
-4 9 -2 8.55 11.33
-4 9 2 -3.01 11.97
9 -4 -2 10.84 10.46
9 -4 2 7.63 9.12
4 -9 -2 7.04 10.50
4 -9 2 6.65 9.81
4 9 -2 33.81 13.83
4 9 2 19.94 13.43
4 -9 -2 2.40 11.90
9 -4 2 14.64 9.43
4 -9 2 11.92 11.93
-4 9 -3 52.41 14.86
-4 9 3 39.01 14.67
9 -4 -3 70.67 14.75
9 -4 3 43.81 11.81
4 -9 -3 40.09 13.72
4 9 -3 71.75 15.78
4 9 3 28.03 14.21
9 -4 3 33.92 12.69
4 -9 3 61.11 15.18
4 9 -3 60.86 16.14
-4 9 4 50.58 14.58
9 -4 -4 41.21 13.13
4 -9 -4 38.24 13.91
4 9 4 52.06 15.25
4 9 -4 72.05 16.80
4 9 -5 12.35 12.80
9 4 -6 86.38 16.81
0 -10 0 183.09 24.82
0 -10 -1 -1.87 9.24
0 -10 1 -7.67 9.84
0 -10 -2 32.85 10.69
0 -10 2 7.80 9.83
10 0 -3 4.14 9.86
0 -10 -3 10.61 9.17
10 0 -4 56.23 13.40
1 -10 0 11.74 9.94
-1 -10 0 14.88 10.34
1 -10 -1 23.24 10.58
1 -10 1 13.77 10.57
-1 -10 -1 28.91 10.72
-1 -10 1 36.16 11.10
1 -10 1 24.04 10.28
10 -1 -2 3.99 9.50
1 -10 -2 13.40 10.42
1 -10 2 5.14 9.32
10 -1 -3 69.84 16.44
1 -10 -3 116.75 17.11
1 -10 -4 11.11 9.72
10 -2 -1 -3.94 9.10
2 -10 -1 -6.02 10.67
2 10 -1 -14.73 13.73
0 0 0 0.00 0.00
TITL exp_6075_auto in P4(2)/mcm
REM P4(2)/mcm (#132 in standard setting)
CELL 0.71073 5.816056 5.816056 12.886981 90.0000 90.0000 90.0000
ZERR 2.00 0.000318 0.000318 0.001306 0.0000 0.0000 0.0000
LATT 1
SYMM -x,-y, z
SYMM -y, x, z+1/2
SYMM y,-x, z+1/2
SYMM -x, y,-z+1/2
SYMM x,-y,-z+1/2
SYMM y, x,-z
SYMM -y,-x,-z
SFAC H O Br Pb
UNIT 8.00 16.00 8.00 8.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 15940
_shelx_res_file
;
TITL pb2oohbr_6075_a.res in P4(2)/mcm
pb2oohbr_6075.res
created by SHELXL-2019/3 at 10:06:59 on 29-Jul-2026
REM Old TITL exp_6075_auto in P42/mcm #132
REM SHELXT solution in P4(2)/mcm: R1 0.139, Rweak 0.001, Alpha 0.008
REM 0.264 for 50 systematic absences, Orientation as input
REM Formula found by SHELXT: Br Pb2
CELL 0.71073 5.8161 5.8161 12.887 90 90 90
ZERR 4 0.0003 0.0003 0.0013 0 0 0
LATT 1
SYMM -X,-Y,+Z
SYMM -Y,+X,0.5+Z
SYMM +Y,-X,0.5+Z
SYMM -X,+Y,0.5-Z
SYMM +X,-Y,0.5-Z
SYMM +Y,+X,-Z
SYMM -Y,-X,-Z
SFAC Br O Pb
UNIT 4 8 8
L.S. 10
PLAN 1
TEMP 23
CONF
CONN 8 4 Pb
LIST 4
MORE -1
fmap 2
acta
REM
REM
REM
WGHT 0.036900 26.476400
FVAR 0.16102
PB 3 0.266678 0.266678 0.150217 10.50000 0.02147 0.02147 =
0.01678 -0.00071 -0.00071 -0.00952
BR 1 0.258248 0.741752 0.000000 10.25000 0.02039 0.02039 =
0.02902 0.00000 0.00000 0.00223
O1 2 0.500000 0.500000 0.250000 10.12500 0.01964 0.01964 =
0.01542 0.00000 0.00000 0.00000
O2 2 0.000000 0.500000 0.250000 10.25000 0.01617 0.02442 =
0.02869 0.00000 0.00000 0.00000
O3H 2 0.000000 0.000000 0.250000 10.12500 0.02191 0.02191 =
0.01692 0.00000 0.00000 0.00000
HKLF 4
REM pb2oohbr_6075_a.res in P4(2)/mcm
REM wR2 = 0.1305, GooF = S = 1.119, Restrained GooF = 1.119 for all data
REM R1 = 0.0435 for 460 Fo > 4sig(Fo) and 0.0736 for all 705 data
REM 18 parameters refined using 0 restraints
END
WGHT 0.0369 26.4611
REM Highest difference peak 6.548, deepest hole -4.220, 1-sigma level 0.646
Q1 1 0.2584 0.3556 0.1408 11.00000 0.05 6.55
;
_shelx_res_checksum 96772
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z'
'y, x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb Pb 0.26668(8) 0.26668(8) 0.15022(4) 0.01991(19) Uani d 1 . .
Br Br 0.2582(3) 0.7418(3) 0.000000 0.0233(4) Uani d 1 . .
O O1 0.500000 0.500000 0.250000 0.018(7) Uani d 1 . .
O O2 0.000000 0.500000 0.250000 0.023(8) Uani d 1 . .
O O3H 0.000000 0.000000 0.250000 0.020(7) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb 0.0215(2) 0.0215(2) 0.0168(3) -0.0095(3) -0.00071(12) -0.00071(12)
Br 0.0204(6) 0.0204(6) 0.0290(11) 0.0022(15) 0.000 0.000
O1 0.020(10) 0.020(10) 0.015(16) 0.000 0.000 0.000
O2 0.016(10) 0.024(12) 0.03(2) 0.000 0.000 0.000
O3H 0.022(11) 0.022(11) 0.017(17) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 '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'
Pb Pb -3.3944 10.1111 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br Pb Br . 9_665 72.22(6) ?
Br Pb Br 9_565 1_545 71.96(6) ?
Br Pb Br . 9_565 72.039(8) ?
Br Pb Br 9_665 1_545 72.039(8) ?
Br Pb Br . 1_545 112.590(16) ?
Br Pb Br 9_665 9_565 112.590(16) ?
O1 Pb Br . . 81.191(16) ?
O1 Pb Br . 9_665 81.191(16) ?
O1 Pb Br . 1_545 143.33(3) ?
O1 Pb Br . 9_565 143.33(3) ?
O1 Pb O2 . . 75.655(14) ?
O1 Pb O2 . 11_556 75.655(14) ?
O1 Pb O3H . . 115.80(2) ?
O2 Pb Br . 9_565 75.63(3) ?
O2 Pb Br 11_556 1_545 75.63(3) ?
O2 Pb Br 11_556 . 146.59(3) ?
O2 Pb Br . 9_665 146.59(3) ?
O2 Pb Br . 1_545 138.29(3) ?
O2 Pb Br 11_556 9_565 138.29(3) ?
O2 Pb Br . . 80.62(3) ?
O2 Pb Br 11_556 9_665 80.62(3) ?
O2 Pb O2 11_556 . 115.67(2) ?
O2 Pb O3H . . 71.552(14) ?
O2 Pb O3H 11_556 . 71.552(14) ?
O3H Pb Br . 1_545 75.368(15) ?
O3H Pb Br . 9_565 75.368(15) ?
O3H Pb Br . . 141.34(3) ?
O3H Pb Br . 9_665 141.34(3) ?
Pb Br Pb 2_665 4_564 124.37(4) ?
Pb Br Pb 9_665 10_565 72.180(8) ?
Pb Br Pb 1_565 2_565 74.70(4) ?
Pb Br Pb . 4_564 124.37(4) ?
Pb Br Pb 10 2_565 107.961(8) ?
Pb Br Pb 9_565 4_564 58.241(14) ?
Pb Br Pb 10 10_565 112.591(17) ?
Pb Br Pb 2_565 4_564 122.98(3) ?
Pb Br Pb . 1_565 112.590(16) ?
Pb Br Pb 2_665 11_566 54.357(14) ?
Pb Br Pb 9_665 2_565 176.910(14) ?
Pb Br Pb . 11_566 54.357(14) ?
Pb Br Pb 1_565 9_565 108.04(6) ?
Pb Br Pb 10 1_565 176.910(15) ?
Pb Br Pb . 10_565 176.910(15) ?
Pb Br Pb 2_665 1_565 72.179(8) ?
Pb Br Pb 9_665 1_565 107.961(8) ?
Pb Br Pb 9_565 10_565 74.70(4) ?
Pb Br Pb 2_565 11_566 58.241(14) ?
Pb Br Pb 10 11_566 124.37(4) ?
Pb Br Pb 10_565 2_565 108.04(6) ?
Pb Br Pb 2_665 9_565 176.910(15) ?
Pb Br Pb 10 4_564 54.357(14) ?
Pb Br Pb 9_665 11_566 124.37(4) ?
Pb Br Pb 9_665 4_564 54.357(14) ?
Pb Br Pb . 9_565 107.961(8) ?
Pb Br Pb 1_565 4_564 122.98(3) ?
Pb Br Pb 9_565 11_566 122.98(3) ?
Pb Br Pb 10 2_665 107.78(6) ?
Pb Br Pb 2_665 2_565 112.591(17) ?
Pb Br Pb 10 9_665 69.33(4) ?
Pb Br Pb 2_665 10_565 107.961(8) ?
Pb Br Pb 2_665 9_665 70.02(4) ?
Pb Br Pb 9_665 9_565 112.591(17) ?
Pb Br Pb 10 . 70.02(4) ?
Pb Br Pb . 2_565 72.179(8) ?
Pb Br Pb 2_665 . 69.33(4) ?
Pb Br Pb 10 9_565 72.180(8) ?
Pb Br Pb 9_665 . 107.78(6) ?
Pb Br Pb 1_565 10_565 64.75(3) ?
Pb Br Pb 4_564 11_566 178.24(6) ?
Pb Br Pb 9_565 2_565 64.75(3) ?
Pb Br Pb 1_565 11_566 58.241(14) ?
Pb Br Pb 10_565 4_564 58.241(14) ?
Pb Br Pb 10_565 11_566 122.98(3) ?
Pb O1 Pb . 2_665 112.35(3) ?
Pb O1 Pb 11_556 1_565 147.401(13) ?
Pb O1 Pb 12_666 1_655 94.056(4) ?
Pb O1 Pb 1_655 1_565 116.547(13) ?
Pb O1 Pb 11_666 12_556 149.152(13) ?
Pb O1 Pb 11_566 1_655 148.721(10) ?
Pb O1 Pb 12_656 1_565 148.721(10) ?
Pb O1 Pb . 12_656 108.051(15) ?
Pb O1 Pb 2_665 12_556 148.721(10) ?
Pb O1 Pb 12_666 12_556 116.547(13) ?
Pb O1 Pb . 1_655 103.228(10) ?
Pb O1 Pb 2_665 12_656 108.051(15) ?
Pb O1 Pb 2_655 1_655 53.957(13) ?
Pb O1 Pb 2_665 1_565 58.337(6) ?
Pb O1 Pb 2_565 1_565 53.957(13) ?
Pb O1 Pb . 11_566 108.051(15) ?
Pb O1 Pb 11_556 2_655 45.493(14) ?
Pb O1 Pb . 12_556 56.043(19) ?
Pb O1 Pb 11_566 12_556 58.337(6) ?
Pb O1 Pb 2_665 11_566 108.051(15) ?
Pb O1 Pb 11_556 12_556 53.957(13) ?
Pb O1 Pb 2_655 12_556 94.056(4) ?
Pb O1 Pb 12_656 1_655 56.044(19) ?
Pb O1 Pb 12_656 11_566 112.35(3) ?
Pb O1 Pb 2_565 1_655 149.152(13) ?
Pb O1 Pb 11_556 1_655 94.056(4) ?
Pb O1 Pb . 1_565 103.228(10) ?
Pb O1 Pb . 12_666 148.721(10) ?
Pb O1 Pb 12_666 1_565 45.493(14) ?
Pb O1 Pb 11_666 1_565 94.056(4) ?
Pb O1 Pb 11_566 2_655 148.721(10) ?
Pb O1 Pb 2_665 12_666 56.044(19) ?
Pb O1 Pb 2_665 2_565 103.228(10) ?
Pb O1 Pb 2_565 2_655 116.547(13) ?
Pb O1 Pb 12_656 2_565 148.721(10) ?
Pb O1 Pb 12_656 12_666 103.228(10) ?
Pb O1 Pb 11_566 2_565 56.044(19) ?
Pb O1 Pb 12_656 12_556 103.228(10) ?
Pb O1 Pb 12_666 2_565 94.056(3) ?
Pb O1 Pb 11_566 12_666 58.337(6) ?
Pb O1 Pb 11_666 2_565 147.401(13) ?
Pb O1 Pb 2_565 12_556 45.493(14) ?
Pb O1 Pb . 11_556 56.043(19) ?
Pb O1 Pb . 11_666 148.721(10) ?
Pb O1 Pb 2_665 11_556 148.721(10) ?
Pb O1 Pb 2_665 1_655 58.337(6) ?
Pb O1 Pb 12_656 11_556 58.337(6) ?
Pb O1 Pb 2_665 11_666 56.044(19) ?
Pb O1 Pb 11_566 11_556 103.228(10) ?
Pb O1 Pb 11_666 1_655 45.493(14) ?
Pb O1 Pb 12_666 11_556 149.152(13) ?
Pb O1 Pb 12_656 11_666 58.337(6) ?
Pb O1 Pb 11_666 11_556 116.547(13) ?
Pb O1 Pb 12_556 1_655 147.401(13) ?
Pb O1 Pb 2_565 11_556 94.056(4) ?
Pb O1 Pb 11_566 11_666 103.228(10) ?
Pb O1 Pb . 2_655 58.337(6) ?
Pb O1 Pb 11_566 1_565 56.044(19) ?
Pb O1 Pb 2_665 2_655 103.228(10) ?
Pb O1 Pb 12_666 11_666 53.957(13) ?
Pb O1 Pb 12_656 2_655 56.044(19) ?
Pb O1 Pb 2_655 1_565 149.152(13) ?
Pb O1 Pb 12_666 2_655 147.401(13) ?
Pb O1 Pb . 2_565 58.337(6) ?
Pb O1 Pb 11_666 2_655 94.056(3) ?
Pb O1 Pb 12_556 1_565 94.056(4) ?
Pb O2 Pb . 11_566 100.64(3) ?
Pb O2 Pb 1_455 2 51.065(2) ?
Pb O2 Pb 1_455 12_566 92.740(7) ?
Pb O2 Pb 1_565 11_556 143.039(7) ?
Pb O2 Pb 12_656 1_565 92.740(7) ?
Pb O2 Pb 2_565 12_566 55.085(16) ?
Pb O2 Pb 12_556 11_556 63.525(18) ?
Pb O2 Pb . 12_556 112.08(3) ?
Pb O2 Pb 11_566 1_565 55.085(16) ?
Pb O2 Pb 1_455 1_565 118.901(6) ?
Pb O2 Pb . 12_566 148.277(12) ?
Pb O2 Pb 11_566 12_556 116.07(2) ?
Pb O2 Pb 2 12_566 143.039(7) ?
Pb O2 Pb 11_566 11_556 99.647(17) ?
Pb O2 Pb 2_665 11_556 92.740(7) ?
Pb O2 Pb . 2_565 116.07(2) ?
Pb O2 Pb 11_466 2 92.740(7) ?
Pb O2 Pb . 1_565 99.647(17) ?
Pb O2 Pb 2_565 1_565 63.525(19) ?
Pb O2 Pb 11_566 2_565 112.08(3) ?
Pb O2 Pb 11_466 1_565 95.585(7) ?
Pb O2 Pb 2 1_565 149.527(14) ?
Pb O2 Pb 12_556 12_566 99.647(17) ?
Pb O2 Pb 12_556 2_565 100.64(3) ?
Pb O2 Pb 2_665 12_566 95.585(8) ?
Pb O2 Pb 11_466 12_566 51.065(2) ?
Pb O2 Pb . 11_556 55.085(16) ?
Pb O2 Pb . 1_455 106.011(17) ?
Pb O2 Pb 1_455 11_556 95.585(7) ?
Pb O2 Pb 12_656 11_556 51.065(2) ?
Pb O2 Pb 2 11_556 48.630(9) ?
Pb O2 Pb 11_566 1_455 153.350(11) ?
Pb O2 Pb 11_566 2_665 53.030(17) ?
Pb O2 Pb 2_665 2 118.901(6) ?
Pb O2 Pb 12_556 2_665 153.350(11) ?
Pb O2 Pb 12_556 1_455 53.030(17) ?
Pb O2 Pb 2_565 2_665 106.011(17) ?
Pb O2 Pb 12_556 1_565 148.277(12) ?
Pb O2 Pb 1_455 2_665 147.940(14) ?
Pb O2 Pb 2_565 1_455 55.377(19) ?
Pb O2 Pb 12_656 2_665 47.339(10) ?
Pb O2 Pb 2_665 1_565 51.065(2) ?
Pb O2 Pb . 11_466 153.350(11) ?
Pb O2 Pb . 12_656 53.029(17) ?
Pb O2 Pb 11_566 11_466 106.011(17) ?
Pb O2 Pb 11_566 12_566 63.525(19) ?
Pb O2 Pb 12_556 11_466 55.377(19) ?
Pb O2 Pb 11_566 12_656 55.377(19) ?
Pb O2 Pb 2_565 11_466 53.030(17) ?
Pb O2 Pb 12_656 12_566 118.901(6) ?
Pb O2 Pb 1_455 11_466 47.339(9) ?
Pb O2 Pb 12_556 12_656 106.011(17) ?
Pb O2 Pb 12_656 11_466 147.940(14) ?
Pb O2 Pb 1_565 12_566 48.630(8) ?
Pb O2 Pb 2_665 11_466 146.116(7) ?
Pb O2 Pb 2_565 12_656 153.350(11) ?
Pb O2 Pb . 2 63.525(19) ?
Pb O2 Pb 2_565 11_556 148.277(12) ?
Pb O2 Pb 11_566 2 148.277(12) ?
Pb O2 Pb 1_455 12_656 146.116(7) ?
Pb O2 Pb 12_556 2 55.085(16) ?
Pb O2 Pb 11_466 11_556 118.901(6) ?
Pb O2 Pb 2_565 2 99.647(17) ?
Pb O2 Pb . 2_665 55.377(19) ?
Pb O2 Pb 12_656 2 95.585(7) ?
Pb O2 Pb 12_566 11_556 149.527(14) ?
Pb O3H Pb . 2 119.24(3) ?
Pb O3H Pb 2_565 2_655 121.353(13) ?
Pb O3H Pb 12_656 2_565 94.262(4) ?
Pb O3H Pb 1_455 2_655 148.360(14) ?
Pb O3H Pb 11_566 1_455 94.262(4) ?
Pb O3H Pb 11_556 2_565 152.875(9) ?
Pb O3H Pb 12_556 2_655 152.875(9) ?
Pb O3H Pb . 12_556 104.820(12) ?
Pb O3H Pb 2 1_455 60.734(7) ?
Pb O3H Pb 12_656 1_455 141.606(14) ?
Pb O3H Pb . 2_565 60.734(7) ?
Pb O3H Pb 2 12_556 104.820(12) ?
Pb O3H Pb 1_545 2_565 148.360(14) ?
Pb O3H Pb 2 2_655 102.305(10) ?
Pb O3H Pb 12_546 2_655 94.262(4) ?
Pb O3H Pb . 11_556 104.820(12) ?
Pb O3H Pb 11_456 1_545 94.262(4) ?
Pb O3H Pb . 1_455 102.305(10) ?
Pb O3H Pb 11_556 1_455 152.875(9) ?
Pb O3H Pb 2 11_556 104.820(12) ?
Pb O3H Pb 11_456 1_455 50.571(15) ?
Pb O3H Pb 1_545 1_455 121.353(13) ?
Pb O3H Pb 12_556 2_565 52.101(18) ?
Pb O3H Pb 12_556 11_556 119.24(3) ?
Pb O3H Pb 12_546 2_565 141.606(14) ?
Pb O3H Pb 11_456 2_565 94.262(4) ?
Pb O3H Pb . 2_655 60.734(7) ?
Pb O3H Pb . 12_656 52.101(18) ?
Pb O3H Pb 12_656 2_655 50.571(15) ?
Pb O3H Pb 11_566 2_655 94.262(4) ?
Pb O3H Pb 1_545 2_655 48.014(14) ?
Pb O3H Pb 2 12_656 152.875(9) ?
Pb O3H Pb 2 12_546 52.101(18) ?
Pb O3H Pb 12_546 1_545 50.571(15) ?
Pb O3H Pb 12_556 12_546 102.305(10) ?
Pb O3H Pb 12_556 12_656 102.305(10) ?
Pb O3H Pb 11_556 12_546 60.734(7) ?
Pb O3H Pb 12_556 1_455 52.101(18) ?
Pb O3H Pb 12_656 12_546 121.353(13) ?
Pb O3H Pb 11_556 12_656 60.734(7) ?
Pb O3H Pb 11_566 12_546 148.360(14) ?
Pb O3H Pb 12_546 1_455 94.262(4) ?
Pb O3H Pb . 11_456 152.876(9) ?
Pb O3H Pb . 11_566 52.101(18) ?
Pb O3H Pb 2 11_456 52.101(18) ?
Pb O3H Pb 2 2_565 102.305(10) ?
Pb O3H Pb 12_556 11_456 60.734(7) ?
Pb O3H Pb 2 11_566 152.875(9) ?
Pb O3H Pb 11_556 11_456 102.305(10) ?
Pb O3H Pb 11_566 2_565 50.571(15) ?
Pb O3H Pb 12_656 11_456 148.360(14) ?
Pb O3H Pb 12_556 11_566 60.734(7) ?
Pb O3H Pb 11_566 11_456 121.353(13) ?
Pb O3H Pb 1_455 2_565 48.014(14) ?
Pb O3H Pb 12_546 11_456 48.014(14) ?
Pb O3H Pb 11_556 11_566 102.305(10) ?
Pb O3H Pb . 1_545 102.305(10) ?
Pb O3H Pb 11_556 2_655 52.101(18) ?
Pb O3H Pb 2 1_545 60.734(7) ?
Pb O3H Pb 12_656 11_566 48.014(14) ?
Pb O3H Pb 12_556 1_545 152.875(9) ?
Pb O3H Pb 11_456 2_655 141.606(14) ?
Pb O3H Pb 11_556 1_545 52.101(18) ?
Pb O3H Pb . 12_546 152.876(9) ?
Pb O3H Pb 12_656 1_545 94.262(4) ?
Pb O3H Pb 11_566 1_545 141.606(14) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb Br 9_665 3.3741(15) y
Pb Br . 3.3741(15) y
Pb Br 1_545 3.6154(15) y
Pb Br 9_565 3.6154(15) y
Pb O1 . 2.3101(6) y
Pb O2 11_556 2.4291(3) y
Pb O2 . 2.4291(3) y
Pb O3H . 2.5426(6) y