#------------------------------------------------------------------------------
#$Date: 2022-07-23 06:48:14 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276890 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/90/2109021.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_2109021
loop_
_publ_author_name
'Cametti, Georgia'
'Nagashima, Mariko'
'Churakov, Sergey V.'
_publ_section_title
;
 Role of lone-pair electron localization in temperature-induced phase
 transitions in mimetite
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622006254
_journal_volume                  78
_journal_year                    2022
_chemical_formula_sum            'As4 Cl1.33 O16 Pb6.67'
_chemical_formula_weight         1984.21
_chemical_name_common            mimetite
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2bc'
_space_group_name_H-M_alt        'P 1 1 21/b'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120.039(5)
_cell_formula_units_Z            3
_cell_length_a                   10.2378(3)
_cell_length_b                   20.4573(7)
_cell_length_c                   7.4457(2)
_cell_measurement_reflns_used    17310
_cell_measurement_temperature    288(2)
_cell_measurement_theta_max      29.3630
_cell_measurement_theta_min      1.8280
_cell_volume                     1349.96(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a'
_computing_data_collection       'CrysAlisPro 1.171.41.104a'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Scheldrick, 2008)'
_diffrn_ambient_temperature      288(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Hypix'
_diffrn_measurement_method       'o scan'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22378
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         25.557
_diffrn_reflns_theta_min         1.813
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    37.686
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.37590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE 3 ABSPACK'
_exptl_crystal_colour            pale-orange
_exptl_crystal_density_diffrn    7.322
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.444
_refine_diff_density_min         -5.280
_refine_diff_density_rms         0.625
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         5136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0142P)²+76.3600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4525
_reflns_number_total             5136
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            tq5003sup1.cif
_cod_data_source_block           Mim173K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'Difmap' was changed
to 'difmap' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1349.96(9)
_cod_database_code               2109021
_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.
;
_shelxl_version_number           2014-1
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, -y, -z'
'x, 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
Pb1A Pb 0.67171(4) 0.41433(2) 0.00758(5) 0.00962(8) Uani 1 1 d . . . . .
Pb1B Pb 0.33841(4) 0.58049(2) 0.50637(5) 0.00904(7) Uani 1 1 d . . . . .
Pb2A Pb 0.00320(4) 0.37496(2) 0.23784(5) 0.01039(11) Uani 0.993(3) 1 d . . . . .
Pb2B Pb 0.24970(4) 0.37335(2) 0.74304(6) 0.01133(8) Uani 1 1 d . . . . .
Pb2C Pb 0.24669(4) 0.74878(2) 0.27201(5) 0.00880(7) Uani 1 1 d . . . . .
AsA As 0.38556(11) 0.45478(5) 0.25233(13) 0.00502(16) Uani 1 1 d . . . . .
AsB As 0.40951(11) 0.26187(5) 0.75359(13) 0.00529(16) Uani 1 1 d . . . . .
AsC As 0.02343(11) 0.55758(5) 0.24594(12) 0.00474(16) Uani 1 1 d . . . . .
O1A O 0.4937(9) 0.4140(4) 0.2474(10) 0.0096(13) Uani 1 1 d . . . . .
O1B O 0.3269(9) 0.6663(4) 0.7503(10) 0.0103(13) Uani 1 1 d . . . . .
O1C O 0.8333(8) 0.5036(4) 0.2509(10) 0.0080(12) Uani 1 1 d . . . . .
O2A O 0.4877(9) 0.5489(4) 0.2195(12) 0.0138(15) Uani 1 1 d . . . . .
O2B O 0.6016(18) 0.3060(9) 0.721(2) 0.013(3) Uiso 0.54(2) 1 d . . P . .
O2B1 O 0.4065(18) 0.1968(9) 0.292(2) 0.013(3) Uiso 0.54(2) 1 d . . P . .
O2C O 0.1088(9) 0.5059(4) 0.2825(11) 0.0131(14) Uani 1 1 d . . . . .
O3A O 0.2495(9) 0.4183(5) 0.0944(11) 0.0136(15) Uani 1 1 d . . . . .
O3B O 0.666(3) 0.7071(10) 0.085(2) 0.018(3) Uani 0.523(17) 1 d . . P . .
O3B1 O 0.604(3) 0.7094(11) 0.046(3) 0.018(3) Uani 0.477(17) 1 d . . P . .
O3C O 0.0847(10) 0.6001(5) 0.0444(11) 0.0163(16) Uani 1 1 d . . . . .
O3D O 0.2985(10) 0.4430(5) 0.4542(11) 0.0154(16) Uani 1 1 d . . . . .
O3E O 0.663(2) 0.7075(9) 0.398(2) 0.011(2) Uiso 0.523(17) 1 d . . P . .
O3E1 O 0.385(2) 0.2994(9) 0.556(2) 0.011(2) Uiso 0.477(17) 1 d . . P . .
O3F O 0.0870(11) 0.6260(5) 0.4033(11) 0.0176(17) Uani 1 1 d . . . . .
Cl Cl 0.0080(3) 0.24987(15) 0.4909(3) 0.0138(4) 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 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1009 0.0992 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.2841 1.3395 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -1.0526 6.9588 '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
_geom_angle_publ_flag
O1B Pb1A O1C 74.7(2) 3_666 . ?
O1B Pb1A O1A 74.2(3) 3_666 . ?
O1C Pb1A O1A 73.0(2) . . ?
O1B Pb1A O2B1 88.2(4) 3_666 2_654 ?
O1C Pb1A O2B1 153.5(4) . 2_654 ?
O1A Pb1A O2B1 122.1(4) . 2_654 ?
O1B Pb1A O3C 73.3(3) 3_666 3_665 ?
O1C Pb1A O3C 82.8(3) . 3_665 ?
O1A Pb1A O3C 143.5(2) . 3_665 ?
O2B1 Pb1A O3C 72.9(4) 2_654 3_665 ?
O1B Pb1A O2A 148.8(3) 3_666 3_665 ?
O1C Pb1A O2A 121.2(2) . 3_665 ?
O1A Pb1A O2A 84.8(2) . 3_665 ?
O2B1 Pb1A O2A 83.7(4) 2_654 3_665 ?
O3C Pb1A O2A 131.6(3) 3_665 3_665 ?
O1B Pb1A O3B1 80.4(5) 3_666 3_665 ?
O1C Pb1A O3B1 141.3(4) . 3_665 ?
O1A Pb1A O3B1 72.1(4) . 3_665 ?
O2B1 Pb1A O3B1 50.5(5) 2_654 3_665 ?
O3C Pb1A O3B1 117.8(5) 3_665 3_665 ?
O2A Pb1A O3B1 71.2(5) 3_665 3_665 ?
O1B Pb1A O2C 130.7(3) 3_666 3_665 ?
O1C Pb1A O2C 94.8(2) . 3_665 ?
O1A Pb1A O2C 149.3(2) . 3_665 ?
O2B1 Pb1A O2C 81.1(4) 2_654 3_665 ?
O3C Pb1A O2C 57.5(2) 3_665 3_665 ?
O2A Pb1A O2C 77.7(2) 3_665 3_665 ?
O3B1 Pb1A O2C 123.8(4) 3_665 3_665 ?
O1B Pb1A O3B 90.3(4) 3_666 3_665 ?
O1C Pb1A O3B 142.3(3) . 3_665 ?
O1A Pb1A O3B 69.7(3) . 3_665 ?
O2B1 Pb1A O3B 55.4(5) 2_654 3_665 ?
O3C Pb1A O3B 126.4(4) 3_665 3_665 ?
O2A Pb1A O3B 60.5(4) 3_665 3_665 ?
O3B1 Pb1A O3B 11.1(5) 3_665 3_665 ?
O2C Pb1A O3B 120.3(3) 3_665 3_665 ?
O1B Pb1A O3A 144.5(2) 3_666 3_665 ?
O1C Pb1A O3A 70.8(2) . 3_665 ?
O1A Pb1A O3A 88.0(2) . 3_665 ?
O2B1 Pb1A O3A 127.0(4) 2_654 3_665 ?
O3C Pb1A O3A 109.5(2) 3_665 3_665 ?
O2A Pb1A O3A 54.3(2) 3_665 3_665 ?
O3B1 Pb1A O3A 123.5(5) 3_665 3_665 ?
O2C Pb1A O3A 61.2(2) 3_665 3_665 ?
O3B Pb1A O3A 112.4(4) 3_665 3_665 ?
O1B Pb1A Pb1B 45.12(17) 3_666 3_666 ?
O1C Pb1A Pb1B 43.75(16) . 3_666 ?
O1A Pb1A Pb1B 43.08(17) . 3_666 ?
O2B1 Pb1A Pb1B 130.6(4) 2_654 3_666 ?
O3C Pb1A Pb1B 100.90(18) 3_665 3_666 ?
O2A Pb1A Pb1B 125.90(19) 3_665 3_666 ?
O3B1 Pb1A Pb1B 98.1(4) 3_665 3_666 ?
O2C Pb1A Pb1B 137.73(16) 3_665 3_666 ?
O3B Pb1A Pb1B 101.9(3) 3_665 3_666 ?
O3A Pb1A Pb1B 101.64(14) 3_665 3_666 ?
O1A Pb1B O1C 74.3(2) 3_666 3_666 ?
O1A Pb1B O1B 73.4(3) 3_666 . ?
O1C Pb1B O1B 72.7(2) 3_666 . ?
O1A Pb1B O2C 152.3(2) 3_666 . ?
O1C Pb1B O2C 86.7(2) 3_666 . ?
O1B Pb1B O2C 120.4(3) . . ?
O1A Pb1B O3D 83.8(3) 3_666 . ?
O1C Pb1B O3D 72.3(2) 3_666 . ?
O1B Pb1B O3D 142.2(2) . . ?
O2C Pb1B O3D 71.1(3) . . ?
O1A Pb1B O2B 125.1(4) 3_666 3_666 ?
O1C Pb1B O2B 145.7(4) 3_666 3_666 ?
O1B Pb1B O2B 85.7(4) . 3_666 ?
O2C Pb1B O2B 81.6(4) . 3_666 ?
O3D Pb1B O2B 132.0(4) . 3_666 ?
O1A Pb1B O3E1 72.4(4) 3_666 3_666 ?
O1C Pb1B O3E1 143.4(4) 3_666 3_666 ?
O1B Pb1B O3E1 83.4(4) . 3_666 ?
O2C Pb1B O3E1 129.7(4) . 3_666 ?
O3D Pb1B O3E1 118.2(4) . 3_666 ?
O2B Pb1B O3E1 54.8(5) 3_666 3_666 ?
O1A Pb1B O2A 97.2(3) 3_666 . ?
O1C Pb1B O2A 130.5(2) 3_666 . ?
O1B Pb1B O2A 152.6(2) . . ?
O2C Pb1B O2A 79.7(3) . . ?
O3D Pb1B O2A 58.2(2) . . ?
O2B Pb1B O2A 78.9(4) 3_666 . ?
O3E1 Pb1B O2A 69.2(4) 3_666 . ?
O1A Pb1B O3E 74.2(3) 3_666 . ?
O1C Pb1B O3E 147.5(3) 3_666 . ?
O1B Pb1B O3E 90.4(4) . . ?
O2C Pb1B O3E 125.6(3) . . ?
O3D Pb1B O3E 112.2(4) . . ?
O2B Pb1B O3E 55.4(4) 3_666 . ?
O3E1 Pb1B O3E 7.0(5) 3_666 . ?
O2A Pb1B O3E 62.2(3) . . ?
O1A Pb1B O3F 142.8(2) 3_666 . ?
O1C Pb1B O3F 89.0(2) 3_666 . ?
O1B Pb1B O3F 69.9(2) . . ?
O2C Pb1B O3F 54.1(2) . . ?
O3D Pb1B O3F 123.1(3) . . ?
O2B Pb1B O3F 58.2(4) 3_666 . ?
O3E1 Pb1B O3F 108.7(4) 3_666 . ?
O2A Pb1B O3F 118.4(2) . . ?
O3E Pb1B O3F 111.5(3) . . ?
O1A Pb1B Pb1A 44.66(18) 3_666 3_666 ?
O1C Pb1B Pb1A 43.91(17) 3_666 3_666 ?
O1B Pb1B Pb1A 42.48(18) . 3_666 ?
O2C Pb1B Pb1A 127.89(19) . 3_666 ?
O3D Pb1B Pb1A 100.68(18) . 3_666 ?
O2B Pb1B Pb1A 127.1(3) 3_666 3_666 ?
O3E1 Pb1B Pb1A 100.1(4) 3_666 3_666 ?
O2A Pb1B Pb1A 140.63(17) . 3_666 ?
O3E Pb1B Pb1A 105.4(3) . 3_666 ?
O3F Pb1B Pb1A 100.96(14) . 3_666 ?
O2C Pb2A O3C 83.8(3) . 3_565 ?
O2C Pb2A O3A 81.2(3) . . ?
O3C Pb2A O3A 88.3(3) 3_565 . ?
O2C Pb2A O3F 80.6(3) . 3_566 ?
O3C Pb2A O3F 131.5(3) 3_565 3_566 ?
O3A Pb2A O3F 133.3(3) . 3_566 ?
O2C Pb2A O1B 97.2(2) . 3_566 ?
O3C Pb2A O1B 67.0(2) 3_565 3_566 ?
O3A Pb2A O1B 155.1(2) . 3_566 ?
O3F Pb2A O1B 69.9(3) 3_566 3_566 ?
O2C Pb2A O3D 67.9(2) . . ?
O3C Pb2A O3D 137.6(3) 3_565 . ?
O3A Pb2A O3D 57.7(2) . . ?
O3F Pb2A O3D 75.6(3) 3_566 . ?
O1B Pb2A O3D 144.4(2) 3_566 . ?
O2C Pb2A Cl 130.1(2) . . ?
O3C Pb2A Cl 146.1(2) 3_565 . ?
O3A Pb2A Cl 96.9(2) . . ?
O3F Pb2A Cl 64.7(2) 3_566 . ?
O1B Pb2A Cl 102.71(15) 3_566 . ?
O3D Pb2A Cl 69.41(16) . . ?
O2A Pb2B O3E 80.1(4) 3_666 3_666 ?
O2A Pb2B O3D 83.2(3) 3_666 . ?
O3E Pb2B O3D 88.8(4) 3_666 . ?
O2A Pb2B O3B 74.7(5) 3_666 3_666 ?
O3E Pb2B O3B 55.2(5) 3_666 3_666 ?
O3D Pb2B O3B 140.0(4) . 3_666 ?
O2A Pb2B O3A 81.7(3) 3_666 1_556 ?
O3E Pb2B O3A 133.1(4) 3_666 1_556 ?
O3D Pb2B O3A 131.2(3) . 1_556 ?
O3B Pb2B O3A 78.4(4) 3_666 1_556 ?
O2A Pb2B O1C 97.9(2) 3_666 3_666 ?
O3E Pb2B O1C 155.0(4) 3_666 3_666 ?
O3D Pb2B O1C 66.2(2) . 3_666 ?
O3B Pb2B O1C 148.6(4) 3_666 3_666 ?
O3A Pb2B O1C 70.3(2) 1_556 3_666 ?
O2A Pb2B Cl 142.2(2) 3_666 . ?
O3E Pb2B Cl 67.0(4) 3_666 . ?
O3D Pb2B Cl 78.1(2) . . ?
O3B Pb2B Cl 99.6(5) 3_666 . ?
O3A Pb2B Cl 134.65(18) 1_556 . ?
O1C Pb2B Cl 104.02(15) 3_666 . ?
O2B Pb2C O2B1 12.7(4) 3_666 4_566 ?
O2B Pb2C O3F 76.0(5) 3_666 . ?
O2B1 Pb2C O3F 82.9(4) 4_566 . ?
O2B Pb2C O3B1 72.4(7) 3_666 2_665 ?
O2B1 Pb2C O3B1 82.8(7) 4_566 2_665 ?
O3F Pb2C O3B1 90.3(5) . 2_665 ?
O2B Pb2C O3B 87.1(6) 3_666 2_665 ?
O2B1 Pb2C O3B 98.3(6) 4_566 2_665 ?
O3F Pb2C O3B 86.1(5) . 2_665 ?
O3B1 Pb2C O3B 16.8(6) 2_665 2_665 ?
O2B Pb2C O3E1 81.8(6) 3_666 4_566 ?
O2B1 Pb2C O3E1 69.8(6) 4_566 4_566 ?
O3F Pb2C O3E1 134.7(4) . 4_566 ?
O3B1 Pb2C O3E1 119.7(8) 2_665 4_566 ?
O3B Pb2C O3E1 131.9(7) 2_665 4_566 ?
O2B Pb2C O1A 98.7(4) 3_666 4_566 ?
O2B1 Pb2C O1A 96.4(4) 4_566 4_566 ?
O3F Pb2C O1A 158.0(3) . 4_566 ?
O3B1 Pb2C O1A 67.8(5) 2_665 4_566 ?
O3B Pb2C O1A 72.3(5) 2_665 4_566 ?
O3E1 Pb2C O1A 63.6(4) 4_566 4_566 ?
O2B Pb2C O3C 72.6(4) 3_666 . ?
O2B1 Pb2C O3C 67.0(4) 4_566 . ?
O3F Pb2C O3C 57.0(2) . . ?
O3B1 Pb2C O3C 136.8(5) 2_665 . ?
O3B Pb2C O3C 140.8(4) 2_665 . ?
O3E1 Pb2C O3C 78.9(4) 4_566 . ?
O1A Pb2C O3C 142.5(2) 4_566 . ?
O2B Pb2C Cl 136.6(4) 3_666 4_566 ?
O2B1 Pb2C Cl 125.8(4) 4_566 4_566 ?
O3F Pb2C Cl 97.8(3) . 4_566 ?
O3B1 Pb2C Cl 151.0(5) 2_665 4_566 ?
O3B Pb2C Cl 135.9(5) 2_665 4_566 ?
O3E1 Pb2C Cl 72.6(4) 4_566 4_566 ?
O1A Pb2C Cl 100.33(15) 4_566 4_566 ?
O3C Pb2C Cl 68.54(16) . 4_566 ?
O2B Pb2C O3E 117.6(4) 3_666 4_566 ?
O2B1 Pb2C O3E 113.3(4) 4_566 4_566 ?
O3F Pb2C O3E 160.6(2) . 4_566 ?
O3B1 Pb2C O3E 81.5(5) 2_665 4_566 ?
O3B Pb2C O3E 81.1(4) 2_665 4_566 ?
O3E1 Pb2C O3E 63.8(4) 4_566 4_566 ?
O1A Pb2C O3E 19.9(2) 4_566 4_566 ?
O3C Pb2C O3E 138.00(19) . 4_566 ?
Cl Pb2C O3E 81.75(14) 4_566 4_566 ?
O3A AsA O2A 107.9(4) . . ?
O3A AsA O1A 111.6(4) . . ?
O2A AsA O1A 112.1(4) . . ?
O3A AsA O3D 107.2(4) . . ?
O2A AsA O3D 105.7(4) . . ?
O1A AsA O3D 112.1(4) . . ?
O3B1 AsB O3E 111.0(10) 3_666 3_666 ?
O3B1 AsB O2B1 86.4(11) 3_666 2_655 ?
O3E AsB O2B1 122.6(8) 3_666 2_655 ?
O3B1 AsB O1B 110.2(7) 3_666 4_557 ?
O3E AsB O1B 111.6(6) 3_666 4_557 ?
O2B1 AsB O1B 112.0(6) 2_655 4_557 ?
O3B1 AsB O3B 24.8(9) 3_666 3_666 ?
O3E AsB O3B 88.2(10) 3_666 3_666 ?
O2B1 AsB O3B 107.4(10) 2_655 3_666 ?
O1B AsB O3B 112.4(7) 4_557 3_666 ?
O3B1 AsB O2B 102.6(11) 3_666 . ?
O3E AsB O2B 108.6(8) 3_666 . ?
O2B1 AsB O2B 17.9(6) 2_655 . ?
O1B AsB O2B 112.5(6) 4_557 . ?
O3B AsB O2B 120.8(9) 3_666 . ?
O3B1 AsB O3E1 124.0(10) 3_666 . ?
O3E AsB O3E1 18.7(7) 3_666 . ?
O2B1 AsB O3E1 107.4(9) 2_655 . ?
O1B AsB O3E1 113.3(6) 4_557 . ?
O3B AsB O3E1 103.9(10) 3_666 . ?
O2B AsB O3E1 91.7(9) . . ?
O3F AsC O3C 107.5(5) . . ?
O3F AsC O1C 111.6(4) . 1_455 ?
O3C AsC O1C 111.4(4) . 1_455 ?
O3F AsC O2C 107.5(5) . . ?
O3C AsC O2C 106.8(4) . . ?
O1C AsC O2C 111.9(4) 1_455 . ?
AsA O1A Pb1B 125.0(4) . 3_666 ?
AsA O1A Pb1A 131.2(4) . . ?
Pb1B O1A Pb1A 92.3(3) 3_666 . ?
AsB O1B Pb1A 128.4(4) 4_567 3_666 ?
AsB O1B Pb1B 127.4(4) 4_567 . ?
Pb1A O1B Pb1B 92.4(2) 3_666 . ?
AsC O1C Pb1B 130.3(4) 1_655 3_666 ?
AsC O1C Pb1A 125.6(4) 1_655 . ?
Pb1B O1C Pb1A 92.3(2) 3_666 . ?
AsA O2A Pb2B 126.8(5) . 3_666 ?
AsA O2A Pb1A 107.0(4) . 3_665 ?
Pb2B O2A Pb1A 122.0(3) 3_666 3_665 ?
AsA O2A Pb1B 93.1(3) . . ?
Pb2B O2A Pb1B 108.4(3) 3_666 . ?
Pb1A O2A Pb1B 86.6(2) 3_665 . ?
O2B1 O2B AsB 74(3) 2_655 . ?
O2B1 O2B Pb2C 92(3) 2_655 3_666 ?
AsB O2B Pb2C 127.4(8) . 3_666 ?
O2B1 O2B Pb1B 132(3) 2_655 3_666 ?
AsB O2B Pb1B 104.4(7) . 3_666 ?
Pb2C O2B Pb1B 120.7(7) 3_666 3_666 ?
O2B O2B1 AsB 88(3) 2_654 2_654 ?
O2B O2B1 Pb2C 75(3) 2_654 4_556 ?
AsB O2B1 Pb2C 126.3(8) 2_654 4_556 ?
O2B O2B1 Pb1A 124(3) 2_654 2_655 ?
AsB O2B1 Pb1A 109.3(8) 2_654 2_655 ?
Pb2C O2B1 Pb1A 122.5(6) 4_556 2_655 ?
AsC O2C Pb2A 126.8(4) . . ?
AsC O2C Pb1B 109.0(4) . . ?
Pb2A O2C Pb1B 120.9(3) . . ?
AsA O3A Pb2A 109.1(4) . . ?
O3B1 O3B AsB 72(2) . 3_666 ?
O3B1 O3B Pb2C 76(2) . 2_664 ?
AsB O3B Pb2C 131.8(9) 3_666 2_664 ?
O3B1 O3B Pb2B 147(3) . 3_666 ?
AsB O3B Pb2B 104.4(8) 3_666 3_666 ?
Pb2C O3B Pb2B 121.6(7) 2_664 3_666 ?
O3B O3B1 AsB 83(2) . 3_666 ?
O3B O3B1 Pb2C 87(2) . 2_664 ?
AsB O3B1 Pb2C 142.2(12) 3_666 2_664 ?
O3B O3B1 Pb1A 122(3) . 3_665 ?
AsB O3B1 Pb1A 103.5(10) 3_666 3_665 ?
Pb2C O3B1 Pb1A 112.5(8) 2_664 3_665 ?
AsC O3C Pb2A 142.4(5) . 3_565 ?
AsC O3C Pb1A 101.4(4) . 3_665 ?
Pb2A O3C Pb1A 111.1(3) 3_565 3_665 ?
AsC O3C Pb2C 84.2(4) . . ?
Pb2A O3C Pb2C 109.5(3) 3_565 . ?
Pb1A O3C Pb2C 96.6(3) 3_665 . ?
AsA O3D Pb2B 141.7(5) . . ?
AsA O3D Pb1B 100.8(4) . . ?
Pb2B O3D Pb1B 111.1(3) . . ?
AsA O3D Pb2A 85.9(3) . . ?
Pb2B O3D Pb2A 108.9(3) . . ?
Pb1B O3D Pb2A 98.7(3) . . ?
O3E1 O3E AsB 91(3) 3_666 3_666 ?
O3E1 O3E Pb2B 131(3) 3_666 3_666 ?
AsB O3E Pb2B 110.2(8) 3_666 3_666 ?
O3E1 O3E Pb1B 36(2) 3_666 . ?
AsB O3E Pb1B 90.0(7) 3_666 . ?
Pb2B O3E Pb1B 98.2(5) 3_666 . ?
O3E O3E1 AsB 71(3) 3_666 . ?
O3E O3E1 Pb1B 137(3) 3_666 3_666 ?
AsB O3E1 Pb1B 103.3(8) . 3_666 ?
O3E O3E1 Pb2C 103(3) 3_666 4_556 ?
AsB O3E1 Pb2C 138.4(8) . 4_556 ?
Pb1B O3E1 Pb2C 107.4(6) 3_666 4_556 ?
AsC O3F Pb2C 111.2(4) . . ?
AsC O3F Pb1B 87.6(4) . . ?
Pb2C O3F Pb1B 100.0(3) . . ?
Pb2B Cl Pb2A 91.73(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1A O1B 2.449(8) 3_666 ?
Pb1A O1C 2.515(7) . ?
Pb1A O1A 2.549(8) . ?
Pb1A O2B1 2.562(16) 2_654 ?
Pb1A O3C 2.682(9) 3_665 ?
Pb1A O2A 2.704(9) 3_665 ?
Pb1A O3B1 2.72(2) 3_665 ?
Pb1A O2C 2.951(9) 3_665 ?
Pb1A O3B 3.16(2) 3_665 ?
Pb1A O3A 3.191(9) 3_665 ?
Pb1A Pb1B 3.6235(5) 3_666 ?
Pb1B O1A 2.477(8) 3_666 ?
Pb1B O1C 2.508(7) 3_666 ?
Pb1B O1B 2.570(7) . ?
Pb1B O2C 2.653(8) . ?
Pb1B O3D 2.660(8) . ?
Pb1B O2B 2.686(16) 3_666 ?
Pb1B O3E1 2.702(19) 3_666 ?
Pb1B O2A 2.881(9) . ?
Pb1B O3E 3.129(18) . ?
Pb1B O3F 3.237(11) . ?
Pb1B Pb1A 3.6235(5) 3_666 ?
Pb2A O2C 2.356(8) . ?
Pb2A O3C 2.438(8) 3_565 ?
Pb2A O3A 2.459(9) . ?
Pb2A O3F 2.824(8) 3_566 ?
Pb2A O1B 3.047(8) 3_566 ?
Pb2A O3D 3.075(10) . ?
Pb2A Cl 3.198(3) . ?
Pb2B O2A 2.357(8) 3_666 ?
Pb2B O3E 2.475(17) 3_666 ?
Pb2B O3D 2.489(8) . ?
Pb2B O3B 2.55(2) 3_666 ?
Pb2B O3A 2.773(8) 1_556 ?
Pb2B O1C 3.034(8) 3_666 ?
Pb2B Cl 3.126(3) . ?
Pb2C O2B 2.328(16) 3_666 ?
Pb2C O2B1 2.403(16) 4_566 ?
Pb2C O3F 2.414(9) . ?
Pb2C O3B1 2.432(19) 2_665 ?
Pb2C O3B 2.500(17) 2_665 ?
Pb2C O3E1 2.749(17) 4_566 ?
Pb2C O1A 3.047(8) 4_566 ?
Pb2C O3C 3.134(10) . ?
Pb2C Cl 3.140(3) 4_566 ?
Pb2C O3E 8.234(15) 4_566 ?
AsA O3A 1.685(8) . ?
AsA O2A 1.687(8) . ?
AsA O1A 1.688(8) . ?
AsA O3D 1.702(8) . ?
AsB O3B1 1.637(19) 3_666 ?
AsB O3E 1.640(16) 3_666 ?
AsB O2B1 1.659(16) 2_655 ?
AsB O1B 1.697(7) 4_557 ?
AsB O3B 1.711(17) 3_666 ?
AsB O2B 1.721(16) . ?
AsB O3E1 1.737(17) . ?
AsC O3F 1.685(8) . ?
AsC O3C 1.690(8) . ?
AsC O1C 1.691(7) 1_455 ?
AsC O2C 1.699(8) . ?
O1A Pb1B 2.477(7) 3_666 ?
O1B AsB 1.697(7) 4_567 ?
O1B Pb1A 2.449(8) 3_666 ?
O1C AsC 1.691(7) 1_655 ?
O1C Pb1B 2.508(7) 3_666 ?
O2A Pb2B 2.357(8) 3_666 ?
O2A Pb1A 2.704(9) 3_665 ?
O2B O2B1 0.530(18) 2_655 ?
O2B Pb2C 2.328(16) 3_666 ?
O2B Pb1B 2.686(16) 3_666 ?
O2B1 O2B 0.530(18) 2_654 ?
O2B1 AsB 1.659(16) 2_654 ?
O2B1 Pb2C 2.403(16) 4_556 ?
O2B1 Pb1A 2.562(16) 2_655 ?
O3B O3B1 0.72(3) . ?
O3B AsB 1.711(17) 3_666 ?
O3B Pb2C 2.500(17) 2_664 ?
O3B Pb2B 2.55(2) 3_666 ?
O3B1 AsB 1.637(19) 3_666 ?
O3B1 Pb2C 2.432(19) 2_664 ?
O3B1 Pb1A 2.72(2) 3_665 ?
O3C Pb2A 2.438(8) 3_565 ?
O3C Pb1A 2.682(9) 3_665 ?
O3E O3E1 0.556(19) 3_666 ?
O3E AsB 1.640(16) 3_666 ?
O3E Pb2B 2.475(17) 3_666 ?
O3E1 O3E 0.556(19) 3_666 ?
O3E1 Pb1B 2.702(19) 3_666 ?
O3E1 Pb2C 2.749(17) 4_556 ?

_cod_database_fobs_code 2109021
