# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_050706-2-zzq
_database_code_depnum_ccdc_archive 'CCDC 2156743'
loop_
_audit_author_name
_audit_author_address
'Ziqi Zhou'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-03-07 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;
_audit_creation_date             2022-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        CPMI
_chemical_formula_moiety         'C3 H2 Cs2 I2 O4 Pb'
_chemical_formula_sum            'C3 H2 Cs2 I2 O4 Pb'
_chemical_formula_weight         828.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.012(2)
_cell_length_b                   6.6912(13)
_cell_length_c                   13.4144(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1257.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4432
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.9840
_cell_measurement_theta_min      2.0250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    24.007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10962
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.102
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  62.00   0.50    5.00    --  -28.00  45.00 180.00  360
  2  ω   -118.00  22.00   0.50    5.00    --  -28.00  45.00  90.00  280
  3  ω   -118.00 -38.00   0.50    5.00    --  -28.00  45.00   0.00  160
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0102921000
_diffrn_orient_matrix_UB_12      -0.0403174000
_diffrn_orient_matrix_UB_13      -0.0477554000
_diffrn_orient_matrix_UB_21      -0.0468713000
_diffrn_orient_matrix_UB_22      -0.0237698000
_diffrn_orient_matrix_UB_23      0.0160323000
_diffrn_orient_matrix_UB_31      -0.0160475000
_diffrn_orient_matrix_UB_32      0.0949363000
_diffrn_orient_matrix_UB_33      -0.0162321000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1361
_reflns_number_total             1562
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.017
_refine_diff_density_min         -2.311
_refine_diff_density_rms         0.328
_refine_ls_extinction_coef       0.00159(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.072
_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)+(0.0445P)²+1.4665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0850
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pb1 Pb 0.38225(3) 0.750000 0.37572(2) 0.02519(16) Uani 1 2 d S T P . .
Cs1 Cs 0.13431(6) 0.750000 0.61390(5) 0.0329(2) Uani 1 2 d S T P . .
Cs2 Cs 0.16570(5) 0.750000 0.13052(4) 0.02831(19) Uani 1 2 d S T P . .
O1 O 0.2605(4) 0.5132(7) 0.4563(3) 0.0305(11) Uani 1 1 d . . . . .
O2 O 0.2708(4) 0.5041(7) 0.2908(3) 0.0301(11) Uani 1 1 d . . . . .
C1 C 0.2384(5) 0.4355(10) 0.3732(4) 0.0224(13) Uani 1 1 d . . . . .
C2 C 0.1741(8) 0.250000 0.3709(7) 0.029(2) Uani 1 2 d S T P . .
H2A H 0.131660 0.250002 0.428037 0.035 Uiso 1 2 calc R U P . .
H2B H 0.135591 0.249998 0.310792 0.035 Uiso 1 2 calc R U P . .
I1 I 0.49061(6) 0.750000 0.61127(5) 0.0321(2) Uani 1 2 d S T P . .
I2 I 0.48843(6) 0.750000 0.14443(5) 0.0338(2) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Pb1 Cs1 4.7200(10) . ?
Pb1 Cs2 3.9726(11) 6_656 ?
Pb1 Cs2 4.4750(9) . ?
Pb1 O1 2.567(5) 7_575 ?
Pb1 O1 2.567(5) . ?
Pb1 O2 2.538(5) 7_575 ?
Pb1 O2 2.538(5) . ?
Cs1 Cs2 4.3698(9) 2_565 ?
Cs1 Cs2 4.3698(9) 2_575 ?
Cs1 O1 3.179(5) . ?
Cs1 O1 3.179(5) 7_575 ?
Cs1 O2 3.207(5) 8_666 ?
Cs1 O2 3.207(5) 2_565 ?
Cs1 I1 4.2007(11) 6_557 ?
Cs1 I2 4.0234(11) 6_556 ?
Cs1 I2 3.7840(8) 2_575 ?
Cs1 I2 3.7840(8) 2_565 ?
Cs2 O1 3.104(5) 8_665 ?
Cs2 O1 3.104(5) 2_564 ?
Cs2 O2 3.082(5) 7_575 ?
Cs2 O2 3.082(5) . ?
Cs2 C1 3.906(6) 2_564 ?
Cs2 C1 3.906(6) 8_665 ?
Cs2 I1 4.0668(10) 6_556 ?
Cs2 I1 4.0071(8) 2_574 ?
Cs2 I1 4.0071(8) 2_564 ?
Cs2 I2 3.9094(11) 6_556 ?
O1 C1 1.267(7) . ?
O2 C1 1.281(7) . ?
C1 C2 1.534(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

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
Cs2 Pb1 Cs1 138.602(15) 6_656 . ?
Cs2 Pb1 Cs1 89.913(19) . . ?
Cs2 Pb1 Cs2 131.485(13) 6_656 . ?
O1 Pb1 Cs1 39.27(11) 7_575 . ?
O1 Pb1 Cs1 39.27(11) . . ?
O1 Pb1 Cs2 132.33(11) 7_575 6_656 ?
O1 Pb1 Cs2 132.33(11) . 6_656 ?
O1 Pb1 Cs2 81.88(11) . . ?
O1 Pb1 Cs2 81.88(11) 7_575 . ?
O1 Pb1 O1 76.2(2) . 7_575 ?
O2 Pb1 Cs1 81.45(11) . . ?
O2 Pb1 Cs1 81.45(11) 7_575 . ?
O2 Pb1 Cs2 127.26(12) . 6_656 ?
O2 Pb1 Cs2 41.67(11) 7_575 . ?
O2 Pb1 Cs2 127.26(12) 7_575 6_656 ?
O2 Pb1 Cs2 41.67(11) . . ?
O2 Pb1 O1 51.69(16) 7_575 7_575 ?
O2 Pb1 O1 100.39(17) 7_575 . ?
O2 Pb1 O1 51.69(16) . . ?
O2 Pb1 O1 100.39(17) . 7_575 ?
O2 Pb1 O2 80.8(2) 7_575 . ?
Cs2 Cs1 Pb1 64.057(14) 2_575 . ?
Cs2 Cs1 Pb1 64.057(14) 2_565 . ?
Cs2 Cs1 Cs2 99.92(3) 2_575 2_565 ?
O1 Cs1 Pb1 30.74(9) 7_575 . ?
O1 Cs1 Pb1 30.74(9) . . ?
O1 Cs1 Cs2 93.38(9) . 2_575 ?
O1 Cs1 Cs2 45.23(9) . 2_565 ?
O1 Cs1 Cs2 45.23(9) 7_575 2_575 ?
O1 Cs1 Cs2 93.38(9) 7_575 2_565 ?
O1 Cs1 O1 59.80(18) 7_575 . ?
O1 Cs1 O2 89.85(13) 7_575 8_666 ?
O1 Cs1 O2 121.73(13) 7_575 2_565 ?
O1 Cs1 O2 89.85(13) . 2_565 ?
O1 Cs1 O2 121.73(13) . 8_666 ?
O1 Cs1 I1 148.24(9) 7_575 6_557 ?
O1 Cs1 I1 148.24(9) . 6_557 ?
O1 Cs1 I2 73.12(9) . 6_556 ?
O1 Cs1 I2 73.12(9) 7_575 6_556 ?
O1 Cs1 I2 83.34(9) 7_575 2_575 ?
O1 Cs1 I2 139.95(9) 7_575 2_565 ?
O1 Cs1 I2 83.34(9) . 2_565 ?
O1 Cs1 I2 139.95(9) . 2_575 ?
O2 Cs1 Pb1 101.29(9) 8_666 . ?
O2 Cs1 Pb1 101.29(9) 2_565 . ?
O2 Cs1 Cs2 44.82(9) 2_565 2_565 ?
O2 Cs1 Cs2 95.88(9) 8_666 2_565 ?
O2 Cs1 Cs2 95.88(9) 2_565 2_575 ?
O2 Cs1 Cs2 44.82(9) 8_666 2_575 ?
O2 Cs1 O2 64.03(17) 8_666 2_565 ?
O2 Cs1 I1 63.22(9) 8_666 6_557 ?
O2 Cs1 I1 63.22(9) 2_565 6_557 ?
O2 Cs1 I2 125.24(9) 8_666 2_565 ?
O2 Cs1 I2 147.96(9) 2_565 6_556 ?
O2 Cs1 I2 68.87(9) 2_565 2_565 ?
O2 Cs1 I2 125.24(9) 2_565 2_575 ?
O2 Cs1 I2 68.87(9) 8_666 2_575 ?
O2 Cs1 I2 147.96(8) 8_666 6_556 ?
I1 Cs1 Pb1 161.25(2) 6_557 . ?
I1 Cs1 Cs2 105.226(15) 6_557 2_565 ?
I1 Cs1 Cs2 105.225(15) 6_557 2_575 ?
I2 Cs1 Pb1 114.067(15) 2_575 . ?
I2 Cs1 Pb1 77.93(2) 6_556 . ?
I2 Cs1 Pb1 114.067(15) 2_565 . ?
I2 Cs1 Cs2 66.986(19) 2_575 2_575 ?
I2 Cs1 Cs2 164.34(2) 2_565 2_575 ?
I2 Cs1 Cs2 111.700(15) 6_556 2_565 ?
I2 Cs1 Cs2 111.700(15) 6_556 2_575 ?
I2 Cs1 Cs2 164.34(2) 2_575 2_565 ?
I2 Cs1 Cs2 66.986(19) 2_565 2_565 ?
I2 Cs1 I1 71.769(15) 2_565 6_557 ?
I2 Cs1 I1 71.769(15) 2_575 6_557 ?
I2 Cs1 I1 120.82(3) 6_556 6_557 ?
I2 Cs1 I2 82.085(18) 2_575 6_556 ?
I2 Cs1 I2 124.29(3) 2_565 2_575 ?
I2 Cs1 I2 82.085(18) 2_565 6_556 ?
Pb1 Cs2 Cs1 129.797(13) 6_556 2_574 ?
Pb1 Cs2 I1 51.690(16) 6_556 6_556 ?
Pb1 Cs2 I1 56.783(14) 6_556 2_564 ?
Pb1 Cs2 I1 56.783(14) 6_556 2_574 ?
O1 Cs2 Pb1 108.51(10) 2_564 6_556 ?
O1 Cs2 Pb1 108.51(10) 8_665 6_556 ?
O1 Cs2 Cs1 46.64(9) 8_665 2_574 ?
O1 Cs2 Cs1 100.50(9) 2_564 2_574 ?
O1 Cs2 O1 69.13(18) 2_564 8_665 ?
O1 Cs2 C1 53.15(14) 8_665 2_564 ?
O1 Cs2 C1 16.20(13) 8_665 8_665 ?
O1 Cs2 C1 16.20(13) 2_564 2_564 ?
O1 Cs2 C1 53.15(14) 2_564 8_665 ?
O1 Cs2 I1 70.12(9) 2_564 2_564 ?
O1 Cs2 I1 127.40(9) 2_564 2_574 ?
O1 Cs2 I1 66.46(9) 2_564 6_556 ?
O1 Cs2 I1 127.40(9) 8_665 2_564 ?
O1 Cs2 I1 70.12(9) 8_665 2_574 ?
O1 Cs2 I1 66.46(9) 8_665 6_556 ?
O1 Cs2 I2 142.49(9) 2_564 6_556 ?
O1 Cs2 I2 142.49(9) 8_665 6_556 ?
O2 Cs2 Pb1 119.51(10) 7_575 6_556 ?
O2 Cs2 Pb1 119.51(10) . 6_556 ?
O2 Cs2 Cs1 47.18(9) 7_575 2_574 ?
O2 Cs2 Cs1 97.91(10) . 2_574 ?
O2 Cs2 O1 131.97(13) 7_575 2_564 ?
O2 Cs2 O1 93.61(13) 7_575 8_665 ?
O2 Cs2 O1 93.61(13) . 2_564 ?
O2 Cs2 O1 131.97(13) . 8_665 ?
O2 Cs2 O2 64.53(18) . 7_575 ?
O2 Cs2 C1 106.39(13) 7_575 8_665 ?
O2 Cs2 C1 106.39(13) . 2_564 ?
O2 Cs2 C1 128.42(14) . 8_665 ?
O2 Cs2 C1 128.42(14) 7_575 2_564 ?
O2 Cs2 I1 147.64(9) . 6_556 ?
O2 Cs2 I1 81.98(9) . 2_564 ?
O2 Cs2 I1 147.64(9) 7_575 6_556 ?
O2 Cs2 I1 138.76(9) . 2_574 ?
O2 Cs2 I1 81.98(9) 7_575 2_574 ?
O2 Cs2 I1 138.76(9) 7_575 2_564 ?
O2 Cs2 I2 76.42(9) . 6_556 ?
O2 Cs2 I2 76.42(10) 7_575 6_556 ?
C1 Cs2 Pb1 108.99(10) 8_665 6_556 ?
C1 Cs2 Pb1 108.99(10) 2_564 6_556 ?
C1 Cs2 Cs1 59.40(9) 8_665 2_574 ?
C1 Cs2 Cs1 88.72(11) 2_564 2_574 ?
C1 Cs2 C1 37.1(2) 2_564 8_665 ?
C1 Cs2 I1 82.28(11) 8_665 2_574 ?
C1 Cs2 I1 113.36(9) 2_564 2_574 ?
C1 Cs2 I1 60.19(10) 8_665 6_556 ?
C1 Cs2 I1 82.28(11) 2_564 2_564 ?
C1 Cs2 I1 113.36(9) 8_665 2_564 ?
C1 Cs2 I1 60.19(10) 2_564 6_556 ?
C1 Cs2 I2 154.27(11) 8_665 6_556 ?
C1 Cs2 I2 154.27(11) 2_564 6_556 ?
I1 Cs2 Cs1 73.022(19) 2_574 2_574 ?
I1 Cs2 Cs1 170.56(2) 2_564 2_574 ?
I1 Cs2 Cs1 110.254(14) 6_556 2_574 ?
I1 Cs2 I1 113.22(3) 2_564 2_574 ?
I1 Cs2 I1 67.596(15) 2_574 6_556 ?
I1 Cs2 I1 67.596(15) 2_564 6_556 ?
I2 Cs2 Pb1 51.759(17) 6_556 6_556 ?
I2 Cs2 Cs1 116.541(15) 6_556 2_574 ?
I2 Cs2 I1 72.692(15) 6_556 2_564 ?
I2 Cs2 I1 72.692(15) 6_556 2_574 ?
I2 Cs2 I1 103.45(3) 6_556 6_556 ?
Pb1 O1 Cs1 109.99(16) . . ?
Pb1 O1 Cs2 116.46(17) . 2_565 ?
Cs2 O1 Cs1 88.13(12) 2_565 . ?
C1 O1 Pb1 92.6(4) . . ?
C1 O1 Cs1 130.8(4) . . ?
C1 O1 Cs2 120.7(4) . 2_565 ?
Pb1 O2 Cs1 114.90(18) . 2_564 ?
Pb1 O2 Cs2 105.14(16) . . ?
Cs2 O2 Cs1 88.00(12) . 2_564 ?
C1 O2 Pb1 93.6(4) . . ?
C1 O2 Cs1 126.6(4) . 2_564 ?
C1 O2 Cs2 128.6(4) . . ?
O1 C1 Cs2 43.1(3) . 2_565 ?
O1 C1 O2 121.7(7) . . ?
O1 C1 C2 119.5(6) . . ?
O2 C1 Cs2 139.0(4) . 2_565 ?
O2 C1 C2 118.7(6) . . ?
C2 C1 Cs2 87.9(4) . 2_565 ?
C1 C2 C1 108.0(8) 7_565 . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 7_565 . ?
C1 C2 H2B 110.1 7_565 . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
Cs2 I1 Cs1 114.25(3) 6_656 6_657 ?
Cs2 I1 Cs1 101.855(16) 2_565 6_657 ?
Cs2 I1 Cs1 101.855(16) 2_575 6_657 ?
Cs2 I1 Cs2 113.21(3) 2_565 2_575 ?
Cs2 I1 Cs2 112.404(15) 2_575 6_656 ?
Cs2 I1 Cs2 112.404(15) 2_565 6_656 ?
Cs1 I2 Cs1 124.29(3) 2_564 2_574 ?
Cs1 I2 Cs1 97.915(18) 2_564 6_656 ?
Cs1 I2 Cs1 97.915(18) 2_574 6_656 ?
Cs1 I2 Cs2 111.860(16) 2_564 6_656 ?
Cs1 I2 Cs2 111.860(16) 2_574 6_656 ?
Cs2 I2 Cs1 110.02(3) 6_656 6_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pb1 O1 C1 Cs2 123.1(4) . . . 2_565 ?
Pb1 O1 C1 O2 -6.6(7) . . . . ?
Pb1 O1 C1 C2 171.2(6) . . . . ?
Pb1 O2 C1 Cs2 -46.6(6) . . . 2_565 ?
Pb1 O2 C1 O1 6.7(7) . . . . ?
Pb1 O2 C1 C2 -171.1(5) . . . . ?
Cs1 O1 C1 Cs2 -117.5(6) . . . 2_565 ?
Cs1 O1 C1 O2 112.8(6) . . . . ?
Cs1 O1 C1 C2 -69.4(8) . . . . ?
Cs1 O2 C1 Cs2 78.2(7) 2_564 . . 2_565 ?
Cs1 O2 C1 O1 131.5(5) 2_564 . . . ?
Cs1 O2 C1 C2 -46.2(8) 2_564 . . . ?
Cs2 O1 C1 O2 -129.6(5) 2_565 . . . ?
Cs2 O1 C1 C2 48.1(8) 2_565 . . . ?
Cs2 O2 C1 Cs2 -159.3(3) . . . 2_565 ?
Cs2 O2 C1 O1 -106.0(6) . . . . ?
Cs2 O2 C1 C2 76.3(7) . . . . ?
Cs2 C1 C2 C1 -60.6(6) 2_565 . . 7_565 ?
O1 C1 C2 C1 -91.2(8) . . . 7_565 ?
O2 C1 C2 C1 86.6(8) . . . 7_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.445
_oxdiff_exptl_absorpt_empirical_full_min 0.544
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2156749'
_audit_update_record             
;
2022-03-07 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;
_audit_creation_date             2022-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H2 I2 K2 O4 Pb'
_chemical_formula_sum            'C3 H2 I2 K2 O4 Pb'
_chemical_formula_weight         641.24
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           38
_space_group_name_H-M_alt        'A m m 2'
_space_group_name_Hall           'A 2 -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z'
'-x, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'

_cell_length_a                   6.038(5)
_cell_length_b                   6.442(6)
_cell_length_c                   13.903(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     540.8(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1524
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.1104
_cell_measurement_theta_min      2.9303
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    22.052
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4394
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.938
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2345
_diffrn_reflns_point_group_measured_fraction_full 0.846
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.435
_diffrn_reflns_theta_min         2.930
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 36.1104
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.644
_reflns_Friedel_fraction_full    0.688
_reflns_Friedel_fraction_max     0.695
_reflns_number_gt                626
_reflns_number_total             628
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.247
_refine_ls_abs_structure_details 
;
 Flack x determined using 233 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.306(14)
_refine_ls_extinction_coef       0.0024(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         628
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.048
_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)+(0.0584P)²+10.7999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1003
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Pb1 Pb 0.500000 1.000000 0.56063(2) 0.0242(4) Uani 1 4 d S T P . .
I1 I 0.000000 1.000000 0.6553(2) 0.0362(7) Uani 1 4 d S T P . .
I2 I 0.500000 0.500000 0.67446(19) 0.0320(8) Uani 1 4 d S T P . .
K1 K 0.000000 0.500000 0.5251(8) 0.0292(17) Uani 1 4 d S T P . .
K2 K 0.000000 1.000000 0.3356(7) 0.039(2) Uani 1 4 d S T P . .
O1 O 0.315(2) 0.7597(15) 0.4370(11) 0.031(3) Uani 1 1 d . . . . .
C1 C 0.500000 0.692(3) 0.4079(16) 0.022(4) Uani 1 2 d S TU P . .
C2 C 0.500000 0.500000 0.341(3) 0.026(8) Uani 1 4 d S T P . .
H2 H 0.32(6) 0.500000 0.31(2) 0.031 Uiso 1 2 d S U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Pb1 I1 3.293(3) 1_655 ?
Pb1 I1 3.293(3) . ?
Pb1 K2 4.347(8) . ?
Pb1 K2 4.347(8) 1_655 ?
Pb1 O1 2.570(13) . ?
Pb1 O1 2.570(13) 2_675 ?
Pb1 O1 2.570(13) 4_655 ?
Pb1 O1 2.570(13) 3_575 ?
I1 K1 3.695(6) . ?
I1 K1 3.695(6) 1_565 ?
I1 K2 4.082(7) 5 ?
I1 K2 4.082(7) 5_545 ?
I2 K1 3.664(7) 1_655 ?
I2 K1 3.664(7) . ?
I2 K2 3.759(7) 5_545 ?
I2 K2 3.759(7) 5_645 ?
K1 K2 4.161(11) . ?
K1 K2 4.161(11) 1_545 ?
K1 K2 4.318(17) 5_545 ?
K1 O1 2.812(14) 3_565 ?
K1 O1 2.812(14) 4 ?
K1 O1 2.812(14) 2_565 ?
K1 O1 2.812(14) . ?
K2 O1 2.827(14) 2_575 ?
K2 O1 2.827(14) . ?
K2 O1 2.827(14) 3_575 ?
K2 O1 2.827(14) 4 ?
O1 C1 1.268(17) . ?
C1 C2 1.54(3) . ?
C2 H2 1.2(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
I1 Pb1 I1 132.89(11) 1_655 . ?
I1 Pb1 K2 157.53(11) . 1_655 ?
I1 Pb1 K2 69.58(12) 1_655 1_655 ?
I1 Pb1 K2 157.53(11) 1_655 . ?
I1 Pb1 K2 69.58(12) . . ?
K2 Pb1 K2 88.0(2) . 1_655 ?
O1 Pb1 I1 131.8(3) 4_655 . ?
O1 Pb1 I1 82.4(3) . . ?
O1 Pb1 I1 82.4(3) 2_675 1_655 ?
O1 Pb1 I1 82.4(3) 3_575 . ?
O1 Pb1 I1 131.8(3) 3_575 1_655 ?
O1 Pb1 I1 131.8(3) 2_675 . ?
O1 Pb1 I1 131.8(3) . 1_655 ?
O1 Pb1 I1 82.4(3) 4_655 1_655 ?
O1 Pb1 K2 79.7(3) . 1_655 ?
O1 Pb1 K2 38.4(3) . . ?
O1 Pb1 K2 79.7(3) 4_655 . ?
O1 Pb1 K2 38.4(3) 2_675 1_655 ?
O1 Pb1 K2 38.4(3) 3_575 . ?
O1 Pb1 K2 38.4(3) 4_655 1_655 ?
O1 Pb1 K2 79.7(3) 3_575 1_655 ?
O1 Pb1 K2 79.7(3) 2_675 . ?
O1 Pb1 O1 96.1(6) . 2_675 ?
O1 Pb1 O1 74.1(5) . 3_575 ?
O1 Pb1 O1 51.6(6) 3_575 2_675 ?
O1 Pb1 O1 96.1(6) 4_655 3_575 ?
O1 Pb1 O1 74.1(5) 4_655 2_675 ?
O1 Pb1 O1 51.6(6) . 4_655 ?
Pb1 I1 Pb1 132.89(11) 1_455 . ?
Pb1 I1 K1 78.71(7) 1_455 1_565 ?
Pb1 I1 K1 78.71(7) 1_455 . ?
Pb1 I1 K1 78.71(7) . . ?
Pb1 I1 K1 78.71(7) . 1_565 ?
Pb1 I1 K2 104.21(5) 1_455 5 ?
Pb1 I1 K2 104.21(5) . 5 ?
Pb1 I1 K2 104.21(5) . 5_545 ?
Pb1 I1 K2 104.21(5) 1_455 5_545 ?
K1 I1 K1 121.3(3) . 1_565 ?
K1 I1 K2 171.44(19) . 5 ?
K1 I1 K2 67.2(2) . 5_545 ?
K1 I1 K2 171.44(19) 1_565 5_545 ?
K1 I1 K2 67.2(2) 1_565 5 ?
K2 I1 K2 104.2(2) 5 5_545 ?
K1 I2 K1 110.9(3) . 1_655 ?
K1 I2 K2 177.95(18) 1_655 5_545 ?
K1 I2 K2 71.1(2) 1_655 5_645 ?
K1 I2 K2 177.95(18) . 5_645 ?
K1 I2 K2 71.1(2) . 5_545 ?
K2 I2 K2 106.8(3) 5_645 5_545 ?
I1 K1 I1 121.3(3) 1_545 . ?
I1 K1 K2 170.1(3) . 1_545 ?
I1 K1 K2 60.66(17) . 5_545 ?
I1 K1 K2 68.61(13) . . ?
I1 K1 K2 68.61(13) 1_545 1_545 ?
I1 K1 K2 170.1(3) 1_545 . ?
I1 K1 K2 60.66(16) 1_545 5_545 ?
I2 K1 I1 73.88(14) . 1_545 ?
I2 K1 I1 73.88(14) . . ?
I2 K1 I1 73.88(14) 1_455 1_545 ?
I2 K1 I1 73.88(14) 1_455 . ?
I2 K1 I2 110.9(3) . 1_455 ?
I2 K1 K2 55.47(15) 1_455 5_545 ?
I2 K1 K2 55.47(15) . 5_545 ?
I2 K1 K2 111.03(6) 1_455 . ?
I2 K1 K2 111.03(6) 1_455 1_545 ?
I2 K1 K2 111.03(6) . 1_545 ?
I2 K1 K2 111.03(6) . . ?
K2 K1 K2 129.27(18) . 5_545 ?
K2 K1 K2 129.27(18) 1_545 5_545 ?
K2 K1 K2 101.5(4) . 1_545 ?
O1 K1 I1 137.1(3) 2_565 . ?
O1 K1 I1 72.2(3) 3_565 1_545 ?
O1 K1 I1 72.2(3) 4 . ?
O1 K1 I1 137.1(3) 3_565 . ?
O1 K1 I1 137.1(3) . 1_545 ?
O1 K1 I1 72.2(3) 2_565 1_545 ?
O1 K1 I1 137.1(3) 4 1_545 ?
O1 K1 I1 72.2(3) . . ?
O1 K1 I2 143.5(3) 2_565 . ?
O1 K1 I2 72.0(3) 3_565 . ?
O1 K1 I2 143.5(3) . 1_455 ?
O1 K1 I2 143.5(3) 3_565 1_455 ?
O1 K1 I2 71.9(3) . . ?
O1 K1 I2 72.0(3) 2_565 1_455 ?
O1 K1 I2 143.5(3) 4 . ?
O1 K1 I2 72.0(3) 4 1_455 ?
O1 K1 K2 100.7(4) . 1_545 ?
O1 K1 K2 100.7(4) 2_565 . ?
O1 K1 K2 115.8(4) 2_565 5_545 ?
O1 K1 K2 42.6(3) 2_565 1_545 ?
O1 K1 K2 115.8(4) 3_565 5_545 ?
O1 K1 K2 42.6(3) 3_565 1_545 ?
O1 K1 K2 42.6(3) 4 . ?
O1 K1 K2 115.8(4) 4 5_545 ?
O1 K1 K2 115.8(4) . 5_545 ?
O1 K1 K2 42.6(3) . . ?
O1 K1 K2 100.7(4) 3_565 . ?
O1 K1 K2 100.7(4) 4 1_545 ?
O1 K1 O1 128.4(7) 2_565 . ?
O1 K1 O1 128.4(7) 4 3_565 ?
O1 K1 O1 73.0(5) 2_565 4 ?
O1 K1 O1 85.0(6) . 4 ?
O1 K1 O1 73.0(5) . 3_565 ?
O1 K1 O1 85.0(6) 2_565 3_565 ?
I1 K2 Pb1 116.23(5) 5_554 . ?
I1 K2 Pb1 116.23(5) 5_544 . ?
I1 K2 I1 104.2(2) 5_544 5_554 ?
I1 K2 K1 52.11(12) 5_554 5_554 ?
I1 K2 K1 178.6(3) 5_554 . ?
I1 K2 K1 77.17(15) 5_544 . ?
I1 K2 K1 52.11(12) 5_544 5_554 ?
I1 K2 K1 77.17(15) 5_554 1_565 ?
I1 K2 K1 178.6(3) 5_544 1_565 ?
I2 K2 Pb1 82.61(8) 5_554 . ?
I2 K2 Pb1 170.6(2) 5_454 . ?
I2 K2 I1 68.53(13) 5_454 5_544 ?
I2 K2 I1 68.53(13) 5_454 5_554 ?
I2 K2 I1 68.53(13) 5_554 5_554 ?
I2 K2 I1 68.53(13) 5_554 5_544 ?
I2 K2 I2 106.8(3) 5_454 5_554 ?
I2 K2 K1 112.16(7) 5_554 1_565 ?
I2 K2 K1 112.16(7) 5_454 . ?
I2 K2 K1 112.16(7) 5_454 1_565 ?
I2 K2 K1 112.16(7) 5_554 . ?
I2 K2 K1 53.42(13) 5_454 5_554 ?
I2 K2 K1 53.42(13) 5_554 5_554 ?
K1 K2 Pb1 62.90(15) 1_565 . ?
K1 K2 Pb1 62.90(15) . . ?
K1 K2 Pb1 136.02(10) 5_554 . ?
K1 K2 K1 101.5(4) 1_565 . ?
K1 K2 K1 129.27(18) . 5_554 ?
K1 K2 K1 129.27(18) 1_565 5_554 ?
O1 K2 Pb1 96.2(4) 4 . ?
O1 K2 Pb1 96.2(4) 2_575 . ?
O1 K2 Pb1 34.4(3) . . ?
O1 K2 Pb1 34.4(3) 3_575 . ?
O1 K2 I1 82.8(3) . 5_544 ?
O1 K2 I1 137.6(3) . 5_554 ?
O1 K2 I1 137.6(3) 4 5_554 ?
O1 K2 I1 82.8(3) 3_575 5_554 ?
O1 K2 I1 82.8(3) 4 5_544 ?
O1 K2 I1 137.6(3) 2_575 5_544 ?
O1 K2 I1 82.8(3) 2_575 5_554 ?
O1 K2 I1 137.6(3) 3_575 5_544 ?
O1 K2 I2 146.8(2) 3_575 5_454 ?
O1 K2 I2 146.8(2) . 5_454 ?
O1 K2 I2 76.0(3) 2_575 5_454 ?
O1 K2 I2 146.8(2) 2_575 5_554 ?
O1 K2 I2 76.0(3) 3_575 5_554 ?
O1 K2 I2 76.0(3) . 5_554 ?
O1 K2 I2 146.8(2) 4 5_554 ?
O1 K2 I2 76.0(3) 4 5_454 ?
O1 K2 K1 42.3(3) 3_575 1_565 ?
O1 K2 K1 42.3(3) 2_575 1_565 ?
O1 K2 K1 119.9(3) 4 5_554 ?
O1 K2 K1 96.2(3) 4 1_565 ?
O1 K2 K1 119.9(3) 2_575 5_554 ?
O1 K2 K1 119.9(3) 3_575 5_554 ?
O1 K2 K1 96.2(3) 2_575 . ?
O1 K2 K1 96.2(3) . 1_565 ?
O1 K2 K1 119.9(3) . 5_554 ?
O1 K2 K1 96.2(3) 3_575 . ?
O1 K2 K1 42.3(3) . . ?
O1 K2 K1 42.3(3) 4 . ?
O1 K2 O1 66.4(5) 3_575 . ?
O1 K2 O1 120.2(7) 2_575 . ?
O1 K2 O1 120.2(7) 3_575 4 ?
O1 K2 O1 84.4(6) 3_575 2_575 ?
O1 K2 O1 66.4(5) 4 2_575 ?
O1 K2 O1 84.4(6) 4 . ?
Pb1 O1 K1 111.2(6) . . ?
Pb1 O1 K2 107.2(4) . . ?
K1 O1 K2 95.1(5) . . ?
C1 O1 Pb1 92.1(11) . . ?
C1 O1 K1 122.0(12) . . ?
C1 O1 K2 128.6(13) . . ?
O1 C1 O1 124(2) 4_655 . ?
O1 C1 C2 117.9(11) 4_655 . ?
O1 C1 C2 117.9(11) . . ?
C1 C2 C1 106(3) . 2_665 ?
C1 C2 H2 101(9) . . ?
C1 C2 H2 101(9) 2_665 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pb1 O1 C1 O1 -5(2) . . . 4_655 ?
Pb1 O1 C1 C2 168.6(19) . . . . ?
K1 O1 C1 O1 -121.5(19) . . . 4_655 ?
K1 O1 C1 C2 52(2) . . . . ?
K2 O1 C1 O1 109(2) . . . 4_655 ?
K2 O1 C1 C2 -77(2) . . . . ?
O1 C1 C2 C1 -86.9(18) . . . 2_665 ?
O1 C1 C2 C1 86.9(18) 4_655 . . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
