#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:20:14 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231549 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/33/4003375.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_4003375
loop_
_publ_author_name
'Fateev, Sergey A.'
'Petrov, Andrey A.'
'Khrustalev, Victor N.'
'Dorovatovskii, Pavel V.'
'Zubavichus, Yan V.'
'Goodilin, Eugene A.'
'Tarasov, Alexey B.'
_publ_section_title
;
 Solution Processing of Methylammonium Lead Iodide Perovskite from
 γ-Butyrolactone: Crystallization Mediated by Solvation Equilibrium
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5237
_journal_paper_doi               10.1021/acs.chemmater.8b01906
_journal_volume                  30
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'I44 Pb18, (C4 H6 O2)x, (C H6 N)y'
_chemical_formula_sum            'I75 Pb50'
_chemical_formula_weight         19875.41
_space_group_crystal_system      cubic
_space_group_IT_number           215
_space_group_name_Hall           'P -4 2 3'
_space_group_name_H-M_alt        'P -4 3 m'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   23.290(3)
_cell_length_b                   23.290(3)
_cell_length_c                   23.290(3)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.9
_cell_measurement_theta_min      3.9
_cell_volume                     12633(3)
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        iMosflm
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96990
_diffrn_reflns_av_R_equivalents  0.2179
_diffrn_reflns_av_unetI/netI     0.1641
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45340
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        35.587
_diffrn_reflns_theta_max         38.428
_diffrn_reflns_theta_min         3.775
_exptl_absorpt_coefficient_mu    19.723
_exptl_absorpt_correction_T_max  0.430
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.613
_exptl_crystal_description       prism
_exptl_crystal_F_000             8075
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         6.678
_refine_diff_density_min         -2.359
_refine_diff_density_rms         0.372
_refine_ls_abs_structure_details
;
 Flack x determined using 600 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.4(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         4982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.2553
_refine_ls_R_factor_gt           0.1475
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2963
_refine_ls_wR_factor_ref         0.3698
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                2092
_reflns_number_total             4982
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm8b01906_si_004.cif
_cod_data_source_block           framework
_cod_original_cell_volume        12633(4)
_cod_database_code               4003375
_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   0.439
_shelx_estimated_absorpt_t_max   0.439
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
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 1.0000 0.0000 0.0000 0.0923(17) Uani 0.606(3) 24 d S T P
Pb2 Pb 1.0000 0.28731(7) 0.0000 0.0991(5) Uani 1 4 d S T P
Pb3 Pb 1.00015(8) 0.14691(3) 0.14691(3) 0.0644(3) Uani 1 2 d S T P
I1A I 1.0000 0.12918(7) 0.0000 0.0400(4) Uani 0.606(3) 4 d S T P
I1B I 1.0000 0.14648(11) 0.0000 0.0400(4) Uani 0.394(3) 4 d S T P
I2 I 1.0000 0.41377(11) 0.0000 0.1603(13) Uani 1 4 d S T P
I3 I 1.00140(13) 0.27796(4) 0.14091(5) 0.0950(4) Uani 1 1 d . . .
I4 I 0.85977(5) 0.14023(5) 0.14023(5) 0.0511(5) Uani 1 6 d S T P
I5 I 1.13910(8) 0.13910(8) 0.13910(8) 0.0966(10) Uani 1 6 d S T P
Pb6 Pb 0.5000 0.5000 0.5000 0.10000(0) Uani 0.0002 24 d S T P
I6 I 0.5000 0.5000 0.5000 0.0949(16) Uani 1 24 d S T P
Pb7 Pb 0.5000 0.5000 0.3535 0.0624(3) Uani 1 4 d S T P
I7 I 0.5000 0.5000 0.3535 0.100 Uani 0 4 d S T P
Pb8 Pb 0.6385 0.4985 0.3615 0.1073(6) Uani 0.698(3) 2 d S T .
I8 I 0.6385 0.4985 0.3615 0.1073(10) Uani 0.180(3) 2 d S T .
Pb9 Pb 0.5000 0.5000 0.2226 0.1321(8) Uani 0.631(12) 4 d S T P
I9 I 0.5000 0.5000 0.2226 0.1321(8) Uani 0.369(12) 4 d S T P
Pb10 Pb 0.3506 0.3506 0.3506 0.0799(10) Uani 0.552(4) 6 d S T .
I10 I 0.3506 0.3506 0.3506 0.100 Uani 0.0001 6 d S T P
Pb11 Pb 0.3491 0.5015 0.2051 0.0871(8) Uani 0.3004(14) 1 d . . .
I11 I 0.3491 0.5015 0.2051 0.100 Uani 0 1 d . . P
Pb12 Pb 0.3560 0.3560 0.2163 0.1524(15) Uani 0.240(5) 2 d S T .
I12 I 0.3560 0.3560 0.2163 0.1524(17) Uani 0.266(5) 2 d S T .
Pb13 Pb 0.6502 0.3498 0.3498 0.0843(11) Uani 0.579(5) 6 d S T .
I13 I 0.6502 0.3498 0.3498 0.100 Uani 0.0001 6 d S T P
Pb14 Pb 0.2144 0.5014 0.2144 0.123(2) Uani 0.163(2) 2 d S T .
I14 I 0.2144 0.5014 0.2144 0.1227(12) Uani 0.051(3) 2 d S T .
Pb15 Pb 0.6465 0.2185 0.3535 0.100 Uani 0 2 d S T P
I15 I 0.6465 0.2185 0.3535 0.100 Uani 0.457(4) 2 d S T .
Pb16 Pb 0.3487 0.5023 0.0783 0.122(3) Uani 0.1200(19) 1 d . . .
I16 I 0.3487 0.5023 0.0783 0.122(2) Uani 0.068(3) 1 d . . .
Pb17 Pb 0.5000 0.5000 0.0624 0.100 Uani 0 4 d S T P
I17 I 0.5000 0.5000 0.0624 0.099(3) Uani 0.139(4) 4 d S T .
I18 I 0.1591(5) 0.3049(8) 0.1591(5) 0.043(5) Uani 0.066(3) 2 d S T .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.0340 3.1360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -9.9000 4.0740 '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
I1A Pb1 I1A 90.0 . 10_656
I1A Pb1 I1A 90.0 . 9_654
I1A Pb1 I1A 180.0 10_656 9_654
I1A Pb1 I1A 180.0 . 2_755
I1A Pb1 I1A 90.0 10_656 2_755
I1A Pb1 I1A 90.0 9_654 2_755
I1A Pb1 I1A 90.0 . 5_645
I1A Pb1 I1A 90.0 10_656 5_645
I1A Pb1 I1A 90.0 9_654 5_645
I1A Pb1 I1A 90.0 2_755 5_645
I1A Pb1 I1A 90.0 . 6_665
I1A Pb1 I1A 90.0 10_656 6_665
I1A Pb1 I1A 90.0 9_654 6_665
I1A Pb1 I1A 90.0 2_755 6_665
I1A Pb1 I1A 180.0 5_645 6_665
I1A Pb1 I1B 0.0 . .
I1A Pb1 I1B 90.0 10_656 .
I1A Pb1 I1B 90.0 9_654 .
I1A Pb1 I1B 180.0 2_755 .
I1A Pb1 I1B 90.0 5_645 .
I1A Pb1 I1B 90.0 6_665 .
I1A Pb1 I1B 90.0 . 10_656
I1A Pb1 I1B 0.0 10_656 10_656
I1A Pb1 I1B 180.0 9_654 10_656
I1A Pb1 I1B 90.0 2_755 10_656
I1A Pb1 I1B 90.0 5_645 10_656
I1A Pb1 I1B 90.0 6_665 10_656
I1B Pb1 I1B 90.0 . 10_656
I1A Pb1 I1B 180.0 . 2_755
I1A Pb1 I1B 90.0 10_656 2_755
I1A Pb1 I1B 90.0 9_654 2_755
I1A Pb1 I1B 0.0 2_755 2_755
I1A Pb1 I1B 90.0 5_645 2_755
I1A Pb1 I1B 90.0 6_665 2_755
I1B Pb1 I1B 180.0 . 2_755
I1B Pb1 I1B 90.0 10_656 2_755
I1A Pb1 I1B 90.0 . 5_645
I1A Pb1 I1B 90.0 10_656 5_645
I1A Pb1 I1B 90.0 9_654 5_645
I1A Pb1 I1B 90.0 2_755 5_645
I1A Pb1 I1B 0.0 5_645 5_645
I1A Pb1 I1B 180.0 6_665 5_645
I1B Pb1 I1B 90.0 . 5_645
I1B Pb1 I1B 90.0 10_656 5_645
I1B Pb1 I1B 90.0 2_755 5_645
I1A Pb1 I1B 90.0 . 6_665
I1A Pb1 I1B 90.0 10_656 6_665
I1A Pb1 I1B 90.0 9_654 6_665
I1A Pb1 I1B 90.0 2_755 6_665
I1A Pb1 I1B 180.0 5_645 6_665
I1A Pb1 I1B 0.0 6_665 6_665
I1B Pb1 I1B 90.0 . 6_665
I1B Pb1 I1B 90.0 10_656 6_665
I1B Pb1 I1B 90.0 2_755 6_665
I1B Pb1 I1B 180.0 5_645 6_665
I1A Pb1 I1B 90.0 . 9_654
I1A Pb1 I1B 180.0 10_656 9_654
I1A Pb1 I1B 0.0 9_654 9_654
I1A Pb1 I1B 90.0 2_755 9_654
I1A Pb1 I1B 90.0 5_645 9_654
I1A Pb1 I1B 90.0 6_665 9_654
I1B Pb1 I1B 90.0 . 9_654
I1B Pb1 I1B 180.0 10_656 9_654
I1B Pb1 I1B 90.0 2_755 9_654
I1B Pb1 I1B 90.0 5_645 9_654
I1B Pb1 I1B 90.0 6_665 9_654
I2 Pb2 I1B 180.0 . .
I2 Pb2 I3 93.80(3) . 23_656
I1B Pb2 I3 86.20(3) . 23_656
I2 Pb2 I3 93.80(3) . 3_755
I1B Pb2 I3 86.20(3) . 3_755
I3 Pb2 I3 88.62(10) 23_656 3_755
I2 Pb2 I3 93.80(3) . 21_654
I1B Pb2 I3 86.20(3) . 21_654
I3 Pb2 I3 172.41(6) 23_656 21_654
I3 Pb2 I3 90.88(10) 3_755 21_654
I2 Pb2 I3 93.80(3) . .
I1B Pb2 I3 86.20(3) . .
I3 Pb2 I3 90.88(10) 23_656 .
I3 Pb2 I3 172.41(6) 3_755 .
I3 Pb2 I3 88.61(10) 21_654 .
I3 Pb3 I3 95.23(5) 17 .
I3 Pb3 I5 92.52(8) 17 .
I3 Pb3 I5 92.52(8) . .
I3 Pb3 I4 93.14(7) 17 .
I3 Pb3 I4 93.14(7) . .
I5 Pb3 I4 171.61(6) . .
I3 Pb3 I1B 177.17(5) 17 .
I3 Pb3 I1B 87.55(5) . .
I5 Pb3 I1B 86.84(5) . .
I4 Pb3 I1B 87.21(4) . .
I3 Pb3 I1B 87.55(5) 17 5_645
I3 Pb3 I1B 177.17(5) . 5_645
I5 Pb3 I1B 86.84(5) . 5_645
I4 Pb3 I1B 87.21(4) . 5_645
I1B Pb3 I1B 89.67(9) . 5_645
Pb2 I1B Pb1 180.0 . .
Pb2 I1B Pb3 89.83(4) . 10_656
Pb1 I1B Pb3 90.17(4) . 10_656
Pb2 I1B Pb3 89.83(4) . 9_654
Pb1 I1B Pb3 90.17(4) . 9_654
Pb3 I1B Pb3 179.67(9) 10_656 9_654
Pb2 I1B Pb3 89.83(4) . 3_755
Pb1 I1B Pb3 90.17(4) . 3_755
Pb3 I1B Pb3 89.88(7) 10_656 3_755
Pb3 I1B Pb3 90.12(7) 9_654 3_755
Pb2 I1B Pb3 89.83(4) . .
Pb1 I1B Pb3 90.17(4) . .
Pb3 I1B Pb3 90.12(7) 10_656 .
Pb3 I1B Pb3 89.88(7) 9_654 .
Pb3 I1B Pb3 179.67(9) 3_755 .
Pb3 I3 Pb2 96.41(4) . .
Pb3 I4 Pb3 95.30(5) . 10_656
Pb3 I4 Pb3 95.30(5) . 7_665
Pb3 I4 Pb3 95.30(5) 10_656 7_665
Pb3 I5 Pb3 96.23(7) 5_645 9_654
Pb3 I5 Pb3 96.23(7) 5_645 .
Pb3 I5 Pb3 96.23(7) 9_654 .
I7 Pb6 Pb7 0.0 . .
I7 Pb6 Pb7 90.0 . 11_566
Pb7 Pb6 Pb7 90.0 . 11_566
I7 Pb6 Pb7 180.0 . 3_656
Pb7 Pb6 Pb7 180.0 . 3_656
Pb7 Pb6 Pb7 90.0 11_566 3_656
I7 Pb6 Pb7 90.0 . 5
Pb7 Pb6 Pb7 90.0 . 5
Pb7 Pb6 Pb7 90.0 11_566 5
Pb7 Pb6 Pb7 90.0 3_656 5
I7 Pb6 Pb7 90.0 . 7_665
Pb7 Pb6 Pb7 90.0 . 7_665
Pb7 Pb6 Pb7 90.0 11_566 7_665
Pb7 Pb6 Pb7 90.0 3_656 7_665
Pb7 Pb6 Pb7 180.0 5 7_665
I7 Pb6 Pb7 90.0 . 9
Pb7 Pb6 Pb7 90.0 . 9
Pb7 Pb6 Pb7 180.0 11_566 9
Pb7 Pb6 Pb7 90.0 3_656 9
Pb7 Pb6 Pb7 90.0 5 9
Pb7 Pb6 Pb7 90.0 7_665 9
Pb7 I6 Pb7 90.0 . 11_566
Pb7 I6 Pb7 180.0 . 3_656
Pb7 I6 Pb7 90.0 11_566 3_656
Pb7 I6 Pb7 90.0 . 5
Pb7 I6 Pb7 90.0 11_566 5
Pb7 I6 Pb7 90.0 3_656 5
Pb7 I6 Pb7 90.0 . 7_665
Pb7 I6 Pb7 90.0 11_566 7_665
Pb7 I6 Pb7 90.0 3_656 7_665
Pb7 I6 Pb7 180.0 5 7_665
Pb7 I6 Pb7 90.0 . 9
Pb7 I6 Pb7 180.0 11_566 9
Pb7 I6 Pb7 90.0 3_656 9
Pb7 I6 Pb7 90.0 5 9
Pb7 I6 Pb7 90.0 7_665 9
I9 Pb7 Pb9 0.0 . .
I9 Pb7 I8 93.3 . 11_566
Pb9 Pb7 I8 93.3 . 11_566
I9 Pb7 Pb8 93.3 . 11_566
Pb9 Pb7 Pb8 93.3 . 11_566
I8 Pb7 Pb8 0.0 11_566 11_566
I9 Pb7 I8 93.3 . 10_656
Pb9 Pb7 I8 93.3 . 10_656
I8 Pb7 I8 173.4 11_566 10_656
Pb8 Pb7 I8 173.4 11_566 10_656
I9 Pb7 I8 93.3 . 2_665
Pb9 Pb7 I8 93.3 . 2_665
I8 Pb7 I8 88.6 11_566 2_665
Pb8 Pb7 I8 88.6 11_566 2_665
I8 Pb7 I8 91.0 10_656 2_665
I9 Pb7 Pb8 93.3 . 10_656
Pb9 Pb7 Pb8 93.3 . 10_656
I8 Pb7 Pb8 173.4 11_566 10_656
Pb8 Pb7 Pb8 173.4 11_566 10_656
I8 Pb7 Pb8 0.0 10_656 10_656
I8 Pb7 Pb8 91.0 2_665 10_656
I9 Pb7 Pb8 93.3 . 2_665
Pb9 Pb7 Pb8 93.3 . 2_665
I8 Pb7 Pb8 88.6 11_566 2_665
Pb8 Pb7 Pb8 88.6 11_566 2_665
I8 Pb7 Pb8 91.0 10_656 2_665
I8 Pb7 Pb8 0.0 2_665 2_665
Pb8 Pb7 Pb8 91.0 10_656 2_665
I9 Pb7 Pb8 93.3 . .
Pb9 Pb7 Pb8 93.3 . .
I8 Pb7 Pb8 91.0 11_566 .
Pb8 Pb7 Pb8 91.0 11_566 .
I8 Pb7 Pb8 88.6 10_656 .
I8 Pb7 Pb8 173.4 2_665 .
Pb8 Pb7 Pb8 88.6 10_656 .
Pb8 Pb7 Pb8 173.4 2_665 .
I9 Pb7 I8 93.3 . .
Pb9 Pb7 I8 93.3 . .
I8 Pb7 I8 91.0 11_566 .
Pb8 Pb7 I8 91.0 11_566 .
I8 Pb7 I8 88.6 10_656 .
I8 Pb7 I8 173.4 2_665 .
Pb8 Pb7 I8 88.6 10_656 .
Pb8 Pb7 I8 173.4 2_665 .
Pb8 Pb7 I8 0.0 . .
I9 Pb7 Pb6 180.0 . .
Pb9 Pb7 Pb6 180.0 . .
I8 Pb7 Pb6 86.7 11_566 .
Pb8 Pb7 Pb6 86.7 11_566 .
I8 Pb7 Pb6 86.7 10_656 .
I8 Pb7 Pb6 86.7 2_665 .
Pb8 Pb7 Pb6 86.7 10_656 .
Pb8 Pb7 Pb6 86.7 2_665 .
Pb8 Pb7 Pb6 86.7 . .
I8 Pb7 Pb6 86.7 . .
I9 Pb7 I6 180.0 . .
Pb9 Pb7 I6 180.0 . .
I8 Pb7 I6 86.7 11_566 .
Pb8 Pb7 I6 86.7 11_566 .
I8 Pb7 I6 86.7 10_656 .
I8 Pb7 I6 86.7 2_665 .
Pb8 Pb7 I6 86.7 10_656 .
Pb8 Pb7 I6 86.7 2_665 .
Pb8 Pb7 I6 86.7 . .
I8 Pb7 I6 86.7 . .
Pb6 Pb7 I6 0.0 . .
I9 I7 Pb9 0.0 . .
I9 I7 Pb8 93.3 . 11_566
Pb9 I7 Pb8 93.3 . 11_566
I9 I7 Pb8 93.3 . 10_656
Pb9 I7 Pb8 93.3 . 10_656
Pb8 I7 Pb8 173.4 11_566 10_656
I9 I7 Pb8 93.3 . 2_665
Pb9 I7 Pb8 93.3 . 2_665
Pb8 I7 Pb8 88.6 11_566 2_665
Pb8 I7 Pb8 91.0 10_656 2_665
I9 I7 Pb8 93.3 . .
Pb9 I7 Pb8 93.3 . .
Pb8 I7 Pb8 91.0 11_566 .
Pb8 I7 Pb8 88.6 10_656 .
Pb8 I7 Pb8 173.4 2_665 .
I9 I7 Pb6 180.0 . .
Pb9 I7 Pb6 180.0 . .
Pb8 I7 Pb6 86.7 11_566 .
Pb8 I7 Pb6 86.7 10_656 .
Pb8 I7 Pb6 86.7 2_665 .
Pb8 I7 Pb6 86.7 . .
I7 Pb8 Pb7 0.0 . .
I7 Pb8 Pb7 96.6 . 7_665
Pb7 Pb8 Pb7 96.6 . 7_665
I7 Pb8 Pb13 94.8 . .
Pb7 Pb8 Pb13 94.8 . .
Pb7 Pb8 Pb13 94.8 7_665 .
I7 Pb8 Pb10 93.3 . 2_665
Pb7 Pb8 Pb10 93.3 . 2_665
Pb7 Pb8 Pb10 93.3 7_665 2_665
Pb13 Pb8 Pb10 167.8 . 2_665
I7 Pb8 Pb11 172.1 . 24_665
Pb7 Pb8 Pb11 172.1 . 24_665
Pb7 Pb8 Pb11 91.2 7_665 24_665
Pb13 Pb8 Pb11 85.2 . 24_665
Pb10 Pb8 Pb11 85.6 2_665 24_665
I7 Pb8 Pb11 91.2 . 2_665
Pb7 Pb8 Pb11 91.2 . 2_665
Pb7 Pb8 Pb11 172.1 7_665 2_665
Pb13 Pb8 Pb11 85.2 . 2_665
Pb10 Pb8 Pb11 85.6 2_665 2_665
Pb11 Pb8 Pb11 80.9 24_665 2_665
Pb7 I8 Pb7 96.6 . 7_665
I7 Pb9 Pb7 0.0 . .
I7 Pb9 Pb11 96.6 . 13
Pb7 Pb9 Pb11 96.6 . 13
I7 Pb9 Pb11 96.6 . 14_665
Pb7 Pb9 Pb11 96.6 . 14_665
Pb11 Pb9 Pb11 166.7 13 14_665
I7 Pb9 Pb11 96.6 . 2_665
Pb7 Pb9 Pb11 96.6 . 2_665
Pb11 Pb9 Pb11 88.1 13 2_665
Pb11 Pb9 Pb11 90.4 14_665 2_665
I7 Pb9 Pb11 96.6 . .
Pb7 Pb9 Pb11 96.6 . .
Pb11 Pb9 Pb11 90.4 13 .
Pb11 Pb9 Pb11 88.1 14_665 .
Pb11 Pb9 Pb11 166.7 2_665 .
I7 I9 Pb7 0.0 . .
I12 Pb10 I12 94.5 9 5
I12 Pb10 Pb12 0.0 9 9
I12 Pb10 Pb12 94.5 5 9
I12 Pb10 Pb12 94.5 9 5
I12 Pb10 Pb12 0.0 5 5
Pb12 Pb10 Pb12 94.5 9 5
I12 Pb10 Pb12 94.5 9 .
I12 Pb10 Pb12 94.5 5 .
Pb12 Pb10 Pb12 94.5 9 .
Pb12 Pb10 Pb12 94.5 5 .
I12 Pb10 I12 94.5 9 .
I12 Pb10 I12 94.5 5 .
Pb12 Pb10 I12 94.5 9 .
Pb12 Pb10 I12 94.5 5 .
Pb12 Pb10 I12 0.0 . .
I12 Pb10 Pb8 91.7 9 6_566
I12 Pb10 Pb8 91.7 5 6_566
Pb12 Pb10 Pb8 91.7 9 6_566
Pb12 Pb10 Pb8 91.7 5 6_566
Pb12 Pb10 Pb8 170.9 . 6_566
I12 Pb10 Pb8 170.9 . 6_566
I12 Pb10 Pb8 91.7 9 10_656
I12 Pb10 Pb8 170.9 5 10_656
Pb12 Pb10 Pb8 91.7 9 10_656
Pb12 Pb10 Pb8 170.9 5 10_656
Pb12 Pb10 Pb8 91.7 . 10_656
I12 Pb10 Pb8 91.7 . 10_656
Pb8 Pb10 Pb8 81.5 6_566 10_656
I12 Pb10 Pb8 170.9 9 2_665
I12 Pb10 Pb8 91.7 5 2_665
Pb12 Pb10 Pb8 170.9 9 2_665
Pb12 Pb10 Pb8 91.7 5 2_665
Pb12 Pb10 Pb8 91.7 . 2_665
I12 Pb10 Pb8 91.7 . 2_665
Pb8 Pb10 Pb8 81.5 6_566 2_665
Pb8 Pb10 Pb8 81.5 10_656 2_665
I12 I10 I12 94.5 9 5
I12 I10 Pb12 0.0 9 9
I12 I10 Pb12 94.5 5 9
I12 I10 Pb12 94.5 9 5
I12 I10 Pb12 0.0 5 5
Pb12 I10 Pb12 94.5 9 5
I12 I10 Pb12 94.5 9 .
I12 I10 Pb12 94.5 5 .
Pb12 I10 Pb12 94.5 9 .
Pb12 I10 Pb12 94.5 5 .
I12 I10 I12 94.5 9 .
I12 I10 I12 94.5 5 .
Pb12 I10 I12 94.5 9 .
Pb12 I10 I12 94.5 5 .
Pb12 I10 I12 0.0 . .
I16 Pb11 Pb16 0.0 . .
I16 Pb11 I14 93.8 . .
Pb16 Pb11 I14 93.8 . .
I16 Pb11 Pb14 93.8 . .
Pb16 Pb11 Pb14 93.8 . .
I14 Pb11 Pb14 0.0 . .
I16 Pb11 I15 94.9 . 5
Pb16 Pb11 I15 94.9 . 5
I14 Pb11 I15 91.4 . 5
Pb14 Pb11 I15 91.4 . 5
I16 Pb11 I12 94.8 . .
Pb16 Pb11 I12 94.8 . .
I14 Pb11 I12 92.3 . .
Pb14 Pb11 I12 92.3 . .
I15 Pb11 I12 169.3 5 .
I16 Pb11 Pb12 94.8 . .
Pb16 Pb11 Pb12 94.8 . .
I14 Pb11 Pb12 92.3 . .
Pb14 Pb11 Pb12 92.3 . .
I15 Pb11 Pb12 169.3 5 .
I12 Pb11 Pb12 0.0 . .
I16 Pb11 Pb9 96.8 . .
Pb16 Pb11 Pb9 96.8 . .
I14 Pb11 Pb9 169.4 . .
Pb14 Pb11 Pb9 169.4 . .
I15 Pb11 Pb9 88.2 5 .
I12 Pb11 Pb9 86.2 . .
Pb12 Pb11 Pb9 86.2 . .
I16 Pb11 Pb8 175.6 . 2_665
Pb16 Pb11 Pb8 175.6 . 2_665
I14 Pb11 Pb8 90.6 . 2_665
Pb14 Pb11 Pb8 90.6 . 2_665
I15 Pb11 Pb8 84.6 5 2_665
I12 Pb11 Pb8 85.4 . 2_665
Pb12 Pb11 Pb8 85.4 . 2_665
Pb9 Pb11 Pb8 78.8 . 2_665
I16 I11 Pb16 0.0 . .
I16 I11 Pb14 93.8 . .
Pb16 I11 Pb14 93.8 . .
I16 I11 I14 93.8 . .
Pb16 I11 I14 93.8 . .
Pb14 I11 I14 0.0 . .
I16 I11 Pb12 94.8 . .
Pb16 I11 Pb12 94.8 . .
Pb14 I11 Pb12 92.3 . .
I14 I11 Pb12 92.3 . .
I10 Pb12 Pb10 0.0 . .
I10 Pb12 Pb11 96.6 . 13
Pb10 Pb12 Pb11 96.6 . 13
I10 Pb12 Pb11 96.6 . .
Pb10 Pb12 Pb11 96.6 . .
Pb11 Pb12 Pb11 95.1 13 .
I10 Pb12 I11 96.6 . .
Pb10 Pb12 I11 96.6 . .
Pb11 Pb12 I11 95.1 13 .
Pb11 Pb12 I11 0.0 . .
I10 I12 Pb10 0.0 . .
I10 I12 Pb11 96.6 . 13
Pb10 I12 Pb11 96.6 . 13
I10 I12 Pb11 96.6 . .
Pb10 I12 Pb11 96.6 . .
Pb11 I12 Pb11 95.1 13 .
I15 Pb13 Pb15 0.0 . .
I15 Pb13 I15 93.2 . 10_656
Pb15 Pb13 I15 93.2 . 10_656
I15 Pb13 I15 93.2 . 7_665
Pb15 Pb13 I15 93.2 . 7_665
I15 Pb13 I15 93.2 10_656 7_665
I15 Pb13 Pb8 92.7 . 7_665
Pb15 Pb13 Pb8 92.7 . 7_665
I15 Pb13 Pb8 92.7 10_656 7_665
I15 Pb13 Pb8 171.4 7_665 7_665
I15 Pb13 Pb8 92.7 . 10_656
Pb15 Pb13 Pb8 92.7 . 10_656
I15 Pb13 Pb8 171.4 10_656 10_656
I15 Pb13 Pb8 92.7 7_665 10_656
Pb8 Pb13 Pb8 80.7 7_665 10_656
I15 Pb13 Pb8 171.361(1) . .
Pb15 Pb13 Pb8 171.361(1) . .
I15 Pb13 Pb8 92.7 10_656 .
I15 Pb13 Pb8 92.7 7_665 .
Pb8 Pb13 Pb8 80.7 7_665 .
Pb8 Pb13 Pb8 80.7 10_656 .
I15 I13 Pb15 0.0 . .
I15 I13 I15 93.2 . 10_656
Pb15 I13 I15 93.2 . 10_656
I15 I13 I15 93.2 . 7_665
Pb15 I13 I15 93.2 . 7_665
I15 I13 I15 93.2 10_656 7_665
Pb11 Pb14 Pb11 97.9 21 .
Pb11 Pb14 I11 97.9 21 .
Pb11 Pb14 I11 0.0 . .
Pb11 I14 Pb11 97.9 21 .
Pb11 I14 I11 97.9 21 .
Pb11 I14 I11 0.0 . .
I13 Pb15 Pb13 0.0 . .
I13 Pb15 Pb11 96.9 . 9
Pb13 Pb15 Pb11 96.9 . 9
I13 Pb15 Pb11 96.9 . 18_656
Pb13 Pb15 Pb11 96.9 . 18_656
Pb11 Pb15 Pb11 93.0 9 18_656
I13 I15 Pb13 0.0 . .
I13 I15 Pb11 96.9 . 9
Pb13 I15 Pb11 96.9 . 9
I13 I15 Pb11 96.9 . 18_656
Pb13 I15 Pb11 96.9 . 18_656
Pb11 I15 Pb11 93.0 9 18_656
I11 Pb16 Pb11 0.0 . .
I11 Pb16 Pb17 95.8 . .
Pb11 Pb16 Pb17 95.8 . .
I11 Pb16 Pb16 177.9 . 4_565
Pb11 Pb16 Pb16 177.9 . 4_565
Pb17 Pb16 Pb16 84.0 . 4_565
I11 I16 Pb11 0.0 . .
I17 Pb17 Pb16 96.0 3_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 I1A 3.0087(17) .
Pb1 I1A 3.0087(17) 10_656
Pb1 I1A 3.0087(17) 9_654
Pb1 I1A 3.0087(17) 2_755
Pb1 I1A 3.0087(17) 5_645
Pb1 I1A 3.0087(17) 6_665
Pb1 I1B 3.411(3) .
Pb1 I1B 3.411(3) 10_656
Pb1 I1B 3.411(3) 2_755
Pb1 I1B 3.411(3) 5_645
Pb1 I1B 3.411(3) 6_665
Pb1 I1B 3.411(3) 9_654
Pb2 I2 2.945(3) .
Pb2 I1B 3.280(3) .
Pb2 I3 3.2891(11) 23_656
Pb2 I3 3.2891(11) 3_755
Pb2 I3 3.2891(11) 21_654
Pb2 I3 3.2892(11) .
Pb3 I3 3.0555(12) 17
Pb3 I3 3.0555(12) .
Pb3 I5 3.246(3) .
Pb3 I4 3.277(2) .
Pb3 I1B 3.4214(7) .
Pb3 I1B 3.4214(7) 5_645
I1B Pb3 3.4213(7) 10_656
I1B Pb3 3.4213(7) 9_654
I1B Pb3 3.4213(7) 3_755
I4 Pb3 3.277(2) 10_656
I4 Pb3 3.277(2) 7_665
I5 Pb3 3.246(3) 5_645
I5 Pb3 3.246(3) 9_654
Pb6 I7 3.4124(4) .
Pb6 Pb7 3.4124(4) .
Pb6 Pb7 3.4125(4) 11_566
Pb6 Pb7 3.4125(4) 3_656
Pb6 Pb7 3.4125(4) 5
Pb6 Pb7 3.4125(4) 7_665
Pb6 Pb7 3.4125(4) 9
I6 Pb7 3.4124(4) .
I6 Pb7 3.4125(4) 11_566
I6 Pb7 3.4125(4) 3_656
I6 Pb7 3.4125(4) 5
I6 Pb7 3.4125(4) 7_665
I6 Pb7 3.4125(4) 9
Pb7 I9 3.0480(4) .
Pb7 Pb9 3.0480(4) .
Pb7 I8 3.2310(4) 11_566
Pb7 Pb8 3.2310(4) 11_566
Pb7 I8 3.2310(4) 10_656
Pb7 I8 3.2310(4) 2_665
Pb7 Pb8 3.2310(4) 10_656
Pb7 Pb8 3.2310(4) 2_665
Pb7 Pb8 3.2310(4) .
Pb7 I8 3.2310(4) .
I7 I9 3.0480(4) .
I7 Pb9 3.0480(4) .
I7 Pb8 3.2310(4) 11_566
I7 Pb8 3.2310(4) 10_656
I7 Pb8 3.2310(4) 2_665
I7 Pb8 3.2310(4) .
Pb8 Pb7 3.2310(4) 7_665
Pb8 Pb13 3.4844(4) .
Pb8 Pb10 3.5319(4) 2_665
Pb8 Pb11 3.6550(4) 24_665
Pb8 Pb11 3.6550(4) 2_665
I8 Pb7 3.2310(4) 7_665
Pb9 Pb11 3.5392(4) 13
Pb9 Pb11 3.5392(4) 14_665
Pb9 Pb11 3.5392(4) 2_665
Pb9 Pb11 3.5392(4) .
Pb10 I12 3.1328(4) 9
Pb10 I12 3.1328(4) 5
Pb10 Pb12 3.1328(4) 9
Pb10 Pb12 3.1328(4) 5
Pb10 Pb12 3.1328(4) .
Pb10 I12 3.1328(4) .
Pb10 Pb8 3.5321(4) 6_566
Pb10 Pb8 3.5321(4) 10_656
Pb10 Pb8 3.5321(4) 2_665
I10 I12 3.1328(4) 9
I10 I12 3.1328(4) 5
I10 Pb12 3.1328(4) 9
I10 Pb12 3.1328(4) 5
I10 Pb12 3.1328(4) .
I10 I12 3.1328(4) .
Pb11 I16 2.9535(3) .
Pb11 Pb16 2.9535(3) .
Pb11 I14 3.1438(4) .
Pb11 Pb14 3.1438(4) .
Pb11 I15 3.3919(4) 5
Pb11 I12 3.4036(4) .
Pb11 Pb12 3.4036(4) .
Pb11 Pb8 3.6550(4) 2_665
I11 I16 2.9535(3) .
I11 Pb16 2.9535(3) .
I11 Pb14 3.1438(4) .
I11 I14 3.1438(4) .
I11 Pb12 3.4036(4) .
Pb12 Pb11 3.4035(4) 13
I12 Pb11 3.4035(4) 13
Pb13 I15 3.0600(4) .
Pb13 Pb15 3.0600(4) .
Pb13 I15 3.0600(4) 10_656
Pb13 I15 3.0600(3) 7_665
Pb13 Pb8 3.4843(4) 7_665
Pb13 Pb8 3.4843(4) 10_656
I13 I15 3.0600(4) .
I13 Pb15 3.0600(4) .
I13 I15 3.0600(4) 10_656
I13 I15 3.0600(3) 7_665
Pb14 Pb11 3.1438(4) 21
I14 Pb11 3.1438(4) 21
Pb15 Pb11 3.3921(4) 9
Pb15 Pb11 3.3921(4) 18_656
I15 Pb11 3.3921(4) 9
I15 Pb11 3.3921(4) 18_656
Pb16 Pb17 3.5429(4) .
Pb16 Pb16 3.6470(4) 4_565
Pb17 I17 2.9049(3) 3_655
I17 I17 2.9049(3) 3_655
