# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_zjl-411-1
_database_code_depnum_ccdc_archive 'CCDC 2474360'
loop_
_audit_author_name
_audit_author_address
'wu yulu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-07-19 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_audit_creation_date             2025-01-13
_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         'C4 H4 I2 O4 Pb Rb2'
_chemical_formula_sum            'C4 H4 I2 O4 Pb Rb2'
_chemical_formula_weight         748.00
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pb Rb I C O'
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'
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'
Rb Rb -0.9393 2.9676 '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           46
_space_group_name_H-M_alt        'I m a 2'
_space_group_name_Hall           'I 2 -2a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
'-x+1, y+1/2, z+1/2'

_cell_length_a                   12.0622(11)
_cell_length_b                   6.8832(5)
_cell_length_c                   15.0775(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1251.83(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6392
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.3800
_cell_measurement_theta_min      2.1650
_shelx_estimated_absorpt_T_max   0.047
_shelx_estimated_absorpt_T_min   0.047
_exptl_absorpt_coefficient_mu    26.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.969
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.002
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9899
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.410
_diffrn_reflns_theta_min         2.702
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.002
_diffrn_measured_fraction_theta_max 0.974
_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   10.00    --  -28.00  45.00   0.00  360
  2  ω   -118.00  62.00   0.50   10.00    --  -28.00  45.00  90.00  360
  3  ω   -118.00  62.00   0.50   10.00    --  -28.00  45.00 180.00  360
;
_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      0.0051310000
_diffrn_orient_matrix_UB_12      -0.1002789000
_diffrn_orient_matrix_UB_13      0.0103188000
_diffrn_orient_matrix_UB_21      -0.0549467000
_diffrn_orient_matrix_UB_22      -0.0000897000
_diffrn_orient_matrix_UB_23      0.0169156000
_diffrn_orient_matrix_UB_31      -0.0204399000
_diffrn_orient_matrix_UB_32      -0.0242963000
_diffrn_orient_matrix_UB_33      -0.0425173000
_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         0.862
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.895
_reflns_number_gt                2318
_reflns_number_total             2573
_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 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.390
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.236
_refine_ls_abs_structure_details 
;
 Flack x determined using 924 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(6)
_refine_ls_extinction_coef       0.00082(11)
_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   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         2573
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.085
_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)+(0.0495P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0846
_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 0.500000 0.500000 0.43766(2) 0.02573(13) Uani 1 2 d S T P . .
I1 I 0.250000 0.52394(14) 0.34849(9) 0.0333(2) Uani 1 2 d S T P . .
I2 I 0.000000 1.000000 0.33644(7) 0.0300(2) Uani 1 2 d S T P . .
Rb1 Rb 0.750000 0.4609(2) 0.66416(13) 0.0378(4) Uani 1 2 d S T P . .
Rb2 Rb 0.250000 1.01317(14) 0.47054(13) 0.0308(3) Uani 1 2 d S T P . .
O1 O 0.5979(5) 0.6887(8) 0.5519(5) 0.0351(13) Uani 1 1 d . . . . .
O2 O 0.4178(5) 0.7549(8) 0.5556(4) 0.0322(12) Uani 1 1 d . . . . .
C1 C 0.5156(6) 0.7779(11) 0.5849(6) 0.0267(16) Uani 1 1 d . . . . .
C2 C 0.5362(10) 0.9097(13) 0.6614(6) 0.039(2) Uani 1 1 d . . . . .
H2A H 0.613370 0.949166 0.660681 0.046 Uiso 1 1 calc R U . . .
H2B H 0.523370 0.838447 0.715929 0.046 Uiso 1 1 calc R U . . .


_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 3.3058(6) 2_665 ?
Pb1 I1 3.3058(6) . ?
Pb1 Rb2 4.5353(8) 1_545 ?
Pb1 Rb2 4.5353(8) 2_675 ?
Pb1 O1 2.459(6) 2_665 ?
Pb1 O1 2.459(6) . ?
Pb1 O2 2.687(6) 2_665 ?
Pb1 O2 2.687(6) . ?
I1 Rb1 4.0953(18) 5_454 ?
I1 Rb2 3.8374(16) . ?
I1 Rb2 3.9683(17) 1_545 ?
I2 Rb1 3.9892(15) 6_564 ?
I2 Rb1 3.9892(15) 5_454 ?
I2 Rb2 3.6317(13) . ?
I2 Rb2 3.6318(13) 2_575 ?
Rb1 Rb2 4.378(2) 2_665 ?
Rb1 Rb2 4.650(2) 2_675 ?
Rb1 Rb2 4.634(3) 5_545 ?
Rb1 O1 2.947(6) 4_655 ?
Rb1 O1 2.947(6) . ?
Rb1 O2 2.998(6) 2_665 ?
Rb1 O2 2.998(6) 3_565 ?
Rb2 O1 3.014(6) 3_475 ?
Rb2 O1 3.014(6) 2_675 ?
Rb2 O2 2.983(6) 4 ?
Rb2 O2 2.983(6) . ?
Rb2 C1 3.610(8) 3_475 ?
Rb2 C1 3.610(8) 2_675 ?
O1 C1 1.268(10) . ?
O2 C1 1.270(9) . ?
C1 C2 1.488(13) . ?
C2 C2 1.52(2) 2_675 ?
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
I1 Pb1 I1 132.01(4) . 2_665 ?
I1 Pb1 Rb2 127.89(2) 2_665 1_545 ?
I1 Pb1 Rb2 58.32(2) . 1_545 ?
I1 Pb1 Rb2 58.32(2) 2_665 2_675 ?
I1 Pb1 Rb2 127.89(2) . 2_675 ?
Rb2 Pb1 Rb2 167.45(5) 2_675 1_545 ?
O1 Pb1 I1 134.15(14) 2_665 2_665 ?
O1 Pb1 I1 134.15(14) . . ?
O1 Pb1 I1 82.72(15) . 2_665 ?
O1 Pb1 I1 82.72(15) 2_665 . ?
O1 Pb1 Rb2 129.25(16) 2_665 2_675 ?
O1 Pb1 Rb2 38.20(15) . 2_675 ?
O1 Pb1 Rb2 38.20(16) 2_665 1_545 ?
O1 Pb1 Rb2 129.25(16) . 1_545 ?
O1 Pb1 O1 91.1(3) . 2_665 ?
O1 Pb1 O2 50.9(2) . . ?
O1 Pb1 O2 72.8(2) . 2_665 ?
O1 Pb1 O2 72.8(2) 2_665 . ?
O1 Pb1 O2 50.9(2) 2_665 2_665 ?
O2 Pb1 I1 129.65(13) . 2_665 ?
O2 Pb1 I1 84.26(13) . . ?
O2 Pb1 I1 84.26(13) 2_665 2_665 ?
O2 Pb1 I1 129.65(13) 2_665 . ?
O2 Pb1 Rb2 99.49(13) . 1_545 ?
O2 Pb1 Rb2 71.97(13) 2_665 1_545 ?
O2 Pb1 Rb2 71.97(13) . 2_675 ?
O2 Pb1 Rb2 99.49(13) 2_665 2_675 ?
O2 Pb1 O2 97.2(3) . 2_665 ?
Pb1 I1 Pb1 131.62(4) . 3_465 ?
Pb1 I1 Rb1 108.22(2) . 5_454 ?
Pb1 I1 Rb1 108.22(2) 3_465 5_454 ?
Pb1 I1 Rb2 81.30(2) 3_465 . ?
Pb1 I1 Rb2 81.30(2) . . ?
Pb1 I1 Rb2 76.54(2) 3_465 1_545 ?
Pb1 I1 Rb2 76.54(2) . 1_545 ?
Rb2 I1 Rb1 71.39(4) . 5_454 ?
Rb2 I1 Rb1 164.89(5) 1_545 5_454 ?
Rb2 I1 Rb2 123.72(7) . 1_545 ?
Rb1 I2 Rb1 98.74(5) 6_564 5_454 ?
Rb2 I2 Rb1 74.72(3) . 5_454 ?
Rb2 I2 Rb1 171.30(4) 2_575 5_454 ?
Rb2 I2 Rb1 74.72(3) 2_575 6_564 ?
Rb2 I2 Rb1 171.30(4) . 6_564 ?
Rb2 I2 Rb2 112.34(6) . 2_575 ?
Pb1 Rb1 Rb2 58.96(2) 3_565 2_675 ?
Pb1 Rb1 Rb2 137.855(19) 3_565 5_545 ?
I1 Rb1 Pb1 123.44(3) 5_545 3_565 ?
I1 Rb1 Rb2 51.71(3) 5_545 5_545 ?
I1 Rb1 Rb2 176.14(5) 5_545 2_675 ?
I1 Rb1 Rb2 84.55(4) 5_545 2_665 ?
I2 Rb1 Pb1 89.072(15) 7_565 3_565 ?
I2 Rb1 Pb1 169.35(4) 5_545 3_565 ?
I2 Rb1 I1 66.90(3) 7_565 5_545 ?
I2 Rb1 I1 66.90(3) 5_545 5_545 ?
I2 Rb1 I2 98.21(5) 7_565 5_545 ?
I2 Rb1 Rb2 110.87(3) 5_545 2_675 ?
I2 Rb1 Rb2 49.12(3) 5_545 5_545 ?
I2 Rb1 Rb2 118.97(3) 5_545 2_665 ?
I2 Rb1 Rb2 49.12(3) 7_565 5_545 ?
I2 Rb1 Rb2 118.97(3) 7_565 2_665 ?
I2 Rb1 Rb2 110.87(3) 7_565 2_675 ?
Rb2 Rb1 Pb1 62.94(3) 2_665 3_565 ?
Rb2 Rb1 Rb2 136.27(4) 2_665 5_545 ?
Rb2 Rb1 Rb2 99.30(5) 2_665 2_675 ?
Rb2 Rb1 Rb2 124.43(4) 5_545 2_675 ?
O1 Rb1 Pb1 87.16(13) . 3_565 ?
O1 Rb1 Pb1 29.28(12) 4_655 3_565 ?
O1 Rb1 I1 141.28(12) 4_655 5_545 ?
O1 Rb1 I1 141.28(12) . 5_545 ?
O1 Rb1 I2 82.38(13) 4_655 7_565 ?
O1 Rb1 I2 143.96(12) 4_655 5_545 ?
O1 Rb1 I2 143.96(13) . 7_565 ?
O1 Rb1 I2 82.38(13) . 5_545 ?
O1 Rb1 Rb2 90.78(13) . 2_665 ?
O1 Rb1 Rb2 39.25(12) . 2_675 ?
O1 Rb1 Rb2 90.78(13) 4_655 2_665 ?
O1 Rb1 Rb2 39.25(12) 4_655 2_675 ?
O1 Rb1 Rb2 122.08(13) . 5_545 ?
O1 Rb1 Rb2 122.08(13) 4_655 5_545 ?
O1 Rb1 O1 77.0(2) 4_655 . ?
O1 Rb1 O2 111.7(2) 4_655 2_665 ?
O1 Rb1 O2 61.94(17) . 2_665 ?
O1 Rb1 O2 61.94(17) 4_655 3_565 ?
O1 Rb1 O2 111.7(2) . 3_565 ?
O2 Rb1 Pb1 93.82(13) 2_665 3_565 ?
O2 Rb1 Pb1 34.34(11) 3_565 3_565 ?
O2 Rb1 I1 90.38(11) 3_565 5_545 ?
O2 Rb1 I1 90.38(11) 2_665 5_545 ?
O2 Rb1 I2 83.03(12) 2_665 5_545 ?
O2 Rb1 I2 154.10(12) 3_565 5_545 ?
O2 Rb1 I2 83.03(12) 3_565 7_565 ?
O2 Rb1 I2 154.10(12) 2_665 7_565 ?
O2 Rb1 Rb2 42.81(12) 2_665 2_665 ?
O2 Rb1 Rb2 125.67(12) 2_665 5_545 ?
O2 Rb1 Rb2 125.67(12) 3_565 5_545 ?
O2 Rb1 Rb2 92.46(11) 2_665 2_675 ?
O2 Rb1 Rb2 42.81(12) 3_565 2_665 ?
O2 Rb1 Rb2 92.46(11) 3_565 2_675 ?
O2 Rb1 O2 84.9(2) 2_665 3_565 ?
I1 Rb2 Pb1 45.145(12) 1_565 1_565 ?
I1 Rb2 Pb1 126.58(3) . 1_565 ?
I1 Rb2 I1 123.72(7) . 1_565 ?
I1 Rb2 Rb1 70.47(3) . 2_665 ?
I1 Rb2 Rb1 165.81(6) 1_565 2_665 ?
I2 Rb2 Pb1 120.64(4) . 1_565 ?
I2 Rb2 Pb1 53.522(12) 3_575 1_565 ?
I2 Rb2 I1 73.21(3) . . ?
I2 Rb2 I1 73.21(3) 3_575 . ?
I2 Rb2 I1 76.35(3) 3_575 1_565 ?
I2 Rb2 I1 76.35(3) . 1_565 ?
I2 Rb2 I2 112.27(6) 3_575 . ?
I2 Rb2 Rb1 110.65(2) 3_575 2_665 ?
I2 Rb2 Rb1 110.65(2) . 2_665 ?
Rb1 Rb2 Pb1 128.58(3) 2_665 1_565 ?
O1 Rb2 Pb1 30.30(13) 2_675 1_565 ?
O1 Rb2 Pb1 86.91(11) 3_475 1_565 ?
O1 Rb2 I1 142.44(11) 3_475 . ?
O1 Rb2 I1 65.52(12) 2_675 1_565 ?
O1 Rb2 I1 65.52(12) 3_475 1_565 ?
O1 Rb2 I1 142.44(11) 2_675 . ?
O1 Rb2 I2 138.52(12) 2_675 . ?
O1 Rb2 I2 138.52(12) 3_475 3_575 ?
O1 Rb2 I2 74.82(12) 3_475 . ?
O1 Rb2 I2 74.82(12) 2_675 3_575 ?
O1 Rb2 Rb1 103.65(13) 3_475 2_665 ?
O1 Rb2 Rb1 103.65(13) 2_675 2_665 ?
O1 Rb2 O1 75.0(2) 2_675 3_475 ?
O1 Rb2 C1 19.54(17) 3_475 3_475 ?
O1 Rb2 C1 90.63(17) 3_475 2_675 ?
O1 Rb2 C1 90.63(17) 2_675 3_475 ?
O1 Rb2 C1 19.54(17) 2_675 2_675 ?
O2 Rb2 Pb1 92.06(11) . 1_565 ?
O2 Rb2 Pb1 159.78(13) 4 1_565 ?
O2 Rb2 I1 136.64(12) . 1_565 ?
O2 Rb2 I1 71.53(11) 4 . ?
O2 Rb2 I1 136.64(11) 4 1_565 ?
O2 Rb2 I1 71.53(11) . . ?
O2 Rb2 I2 141.98(11) 4 3_575 ?
O2 Rb2 I2 141.98(11) . . ?
O2 Rb2 I2 70.18(13) 4 . ?
O2 Rb2 I2 70.18(13) . 3_575 ?
O2 Rb2 Rb1 43.07(12) 4 2_665 ?
O2 Rb2 Rb1 43.07(12) . 2_665 ?
O2 Rb2 O1 130.1(2) . 3_475 ?
O2 Rb2 O1 79.49(16) 4 3_475 ?
O2 Rb2 O1 79.49(16) . 2_675 ?
O2 Rb2 O1 130.1(2) 4 2_675 ?
O2 Rb2 O2 85.5(2) 4 . ?
O2 Rb2 C1 124.3(2) 4 2_675 ?
O2 Rb2 C1 60.05(17) . 2_675 ?
O2 Rb2 C1 124.3(2) . 3_475 ?
O2 Rb2 C1 60.05(16) 4 3_475 ?
C1 Rb2 Pb1 40.28(15) 2_675 1_565 ?
C1 Rb2 Pb1 106.17(13) 3_475 1_565 ?
C1 Rb2 I1 125.35(12) 3_475 . ?
C1 Rb2 I1 82.44(14) 3_475 1_565 ?
C1 Rb2 I1 82.44(14) 2_675 1_565 ?
C1 Rb2 I1 125.35(12) 2_675 . ?
C1 Rb2 I2 157.82(14) 3_475 3_575 ?
C1 Rb2 I2 68.01(13) 2_675 3_575 ?
C1 Rb2 I2 68.01(13) 3_475 . ?
C1 Rb2 I2 157.82(14) 2_675 . ?
C1 Rb2 Rb1 88.77(15) 3_475 2_665 ?
C1 Rb2 Rb1 88.77(15) 2_675 2_665 ?
C1 Rb2 C1 103.1(3) 2_675 3_475 ?
Pb1 O1 Rb1 114.8(2) . . ?
Pb1 O1 Rb2 111.5(2) . 2_675 ?
Rb1 O1 Rb2 102.53(18) . 2_675 ?
C1 O1 Pb1 98.9(5) . . ?
C1 O1 Rb1 121.3(6) . . ?
C1 O1 Rb2 107.8(5) . 2_675 ?
Pb1 O2 Rb1 106.66(18) . 2_665 ?
Pb1 O2 Rb2 110.8(2) . . ?
Rb2 O2 Rb1 94.12(18) . 2_665 ?
C1 O2 Pb1 88.2(5) . . ?
C1 O2 Rb1 119.9(5) . 2_665 ?
C1 O2 Rb2 134.9(5) . . ?
O1 C1 Rb2 52.6(4) . 2_675 ?
O1 C1 O2 122.0(8) . . ?
O1 C1 C2 117.9(8) . . ?
O2 C1 Rb2 127.7(6) . 2_675 ?
O2 C1 C2 120.0(9) . . ?
C2 C1 Rb2 89.8(6) . 2_675 ?
C1 C2 C2 113.8(8) . 2_675 ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C2 C2 H2A 108.8 2_675 . ?
C2 C2 H2B 108.8 2_675 . ?
H2A C2 H2B 107.7 . . ?

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 Rb2 -116.1(4) . . . 2_675 ?
Pb1 O1 C1 O2 -0.7(9) . . . . ?
Pb1 O1 C1 C2 178.1(6) . . . . ?
Pb1 O2 C1 Rb2 65.7(5) . . . 2_675 ?
Pb1 O2 C1 O1 0.6(8) . . . . ?
Pb1 O2 C1 C2 -178.1(7) . . . . ?
Rb1 O1 C1 Rb2 117.5(5) . . . 2_675 ?
Rb1 O1 C1 O2 -127.1(7) . . . . ?
Rb1 O1 C1 C2 51.7(9) . . . . ?
Rb1 O2 C1 Rb2 174.0(3) 2_665 . . 2_675 ?
Rb1 O2 C1 O1 108.9(8) 2_665 . . . ?
Rb1 O2 C1 C2 -69.9(8) 2_665 . . . ?
Rb2 O1 C1 O2 115.4(7) 2_675 . . . ?
Rb2 O1 C1 C2 -65.8(8) 2_675 . . . ?
Rb2 O2 C1 Rb2 -52.4(10) . . . 2_675 ?
Rb2 O2 C1 O1 -117.4(7) . . . . ?
Rb2 O2 C1 C2 63.8(11) . . . . ?
Rb2 C1 C2 C2 97.9(10) 2_675 . . 2_675 ?
O1 C1 C2 C2 144.3(11) . . . 2_675 ?
O2 C1 C2 C2 -36.9(14) . . . 2_675 ?


_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 3.597
_oxdiff_exptl_absorpt_empirical_full_min 0.320
####################################################################### 
# 
# 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_457_autored
_database_code_depnum_ccdc_archive 'CCDC 2474361'
loop_
_audit_author_name
_audit_author_address
'wu yulu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-07-19 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_audit_creation_date             2025-01-13
_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         'C4 H4 I2 K2 O4 Pb'
_chemical_formula_sum            'C4 H4 I2 K2 O4 Pb'
_chemical_formula_weight         655.26
_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           46
_space_group_name_H-M_alt        'I m a 2'
_space_group_name_Hall           'I 2 -2a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
'-x+1, y+1/2, z+1/2'

_cell_length_a                   11.7525(5)
_cell_length_b                   6.8495(3)
_cell_length_c                   15.1124(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1216.53(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4633
_cell_measurement_temperature    297.77(10)
_cell_measurement_theta_max      30.4030
_cell_measurement_theta_min      2.6740
_shelx_estimated_absorpt_T_max   0.067
_shelx_estimated_absorpt_T_min   0.067
_exptl_absorpt_coefficient_mu    19.609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6944
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.416
_diffrn_reflns_theta_min         2.696
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.77(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  40.00   0.50    0.28    --    6.24 -99.00 120.00   98
  2  ω    -11.00  21.00   0.50    0.28    --   -5.54 -99.00 -60.00   64
  3  ω    -16.00  10.00   0.50    0.28    --   -5.54 -99.00 -90.00   52
  4  ω    -77.00  -1.00   0.50    0.28    --   -5.54 -38.00-180.00  152
  5  ω    -71.00  11.00   0.50    0.28    --   -5.54 -57.00 -60.00  164
  6  ω    -13.00  65.00   0.50    0.28    --   -5.54  38.00 120.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0058497000
_diffrn_orient_matrix_UB_12      -0.0730839000
_diffrn_orient_matrix_UB_13      -0.0329503000
_diffrn_orient_matrix_UB_21      -0.0491932000
_diffrn_orient_matrix_UB_22      0.0477922000
_diffrn_orient_matrix_UB_23      -0.0164544000
_diffrn_orient_matrix_UB_31      0.0344506000
_diffrn_orient_matrix_UB_32      0.0557179000
_diffrn_orient_matrix_UB_33      -0.0290872000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.796
_reflns_number_gt                1419
_reflns_number_total             1659
_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 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.650
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.214
_refine_ls_abs_structure_details 
;
 Flack x determined using 576 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1659
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.068
_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)+(0.0225P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0585
_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 0.500000 0.500000 0.56589(2) 0.03190(14) Uani 1 2 d S T P . .
I1 I 1.000000 0.000000 0.66338(7) 0.0397(3) Uani 1 2 d S T P . .
I2 I 0.750000 0.53391(14) 0.65554(9) 0.0480(3) Uani 1 2 d S T P . .
K1 K 0.750000 0.5383(4) 0.3501(3) 0.0499(8) Uani 1 2 d S T P . .
K2 K 0.750000 0.0125(3) 0.5295(3) 0.0441(8) Uani 1 2 d S T P . .
O1 O 0.5997(5) 0.3076(8) 0.4506(4) 0.0428(14) Uani 1 1 d . . . . .
O2 O 0.4148(5) 0.2465(8) 0.4456(4) 0.0394(14) Uani 1 1 d . . . . .
C1 C 0.5139(6) 0.2221(12) 0.4161(6) 0.0320(19) Uani 1 1 d . . . . .
C2 C 0.5363(10) 0.0915(13) 0.3404(6) 0.044(2) Uani 1 1 d . . . . .
H2A H 0.615868 0.053825 0.341182 0.053 Uiso 1 1 calc R U . . .
H2B H 0.522663 0.162745 0.285924 0.053 Uiso 1 1 calc R U . . .


_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 I2 3.2438(6) 2_665 ?
Pb1 I2 3.2437(6) . ?
Pb1 O1 2.479(6) . ?
Pb1 O1 2.479(6) 2_665 ?
Pb1 O2 2.706(6) 2_665 ?
Pb1 O2 2.707(6) . ?
I1 K1 4.082(3) 5_545 ?
I1 K1 4.082(3) 6_655 ?
I1 K2 3.569(3) . ?
I1 K2 3.569(3) 2_755 ?
I2 K2 4.048(3) . ?
I2 K2 3.791(3) 1_565 ?
K1 K2 4.858(6) 6_654 ?
K1 K2 4.230(5) 1_565 ?
K1 K2 4.508(4) . ?
K1 O1 2.816(6) 4_655 ?
K1 O1 2.816(6) . ?
K1 O2 2.829(6) 2_665 ?
K1 O2 2.829(6) 3_565 ?
K2 O1 2.937(6) 4_655 ?
K2 O1 2.937(6) . ?
K2 O2 2.916(6) 3 ?
K2 O2 2.916(6) 2_655 ?
O1 C1 1.277(10) . ?
O2 C1 1.258(9) . ?
C1 C2 1.477(13) . ?
C2 C2 1.516(19) 2_655 ?
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
I2 Pb1 I2 130.63(5) . 2_665 ?
O1 Pb1 I2 84.47(14) . . ?
O1 Pb1 I2 133.12(13) . 2_665 ?
O1 Pb1 I2 84.47(14) 2_665 2_665 ?
O1 Pb1 I2 133.12(13) 2_665 . ?
O1 Pb1 O1 90.7(3) . 2_665 ?
O1 Pb1 O2 50.3(2) . . ?
O1 Pb1 O2 72.19(19) . 2_665 ?
O1 Pb1 O2 50.3(2) 2_665 2_665 ?
O1 Pb1 O2 72.20(19) 2_665 . ?
O2 Pb1 I2 84.23(12) . 2_665 ?
O2 Pb1 I2 131.43(12) . . ?
O2 Pb1 I2 131.43(12) 2_665 2_665 ?
O2 Pb1 I2 84.23(12) 2_665 . ?
O2 Pb1 O2 95.6(3) 2_665 . ?
K1 I1 K1 92.54(9) 5_545 6_655 ?
K2 I1 K1 78.52(7) . 6_655 ?
K2 I1 K1 169.43(8) 2_755 6_655 ?
K2 I1 K1 169.43(8) . 5_545 ?
K2 I1 K1 78.52(7) 2_755 5_545 ?
K2 I1 K2 110.91(12) . 2_755 ?
Pb1 I2 Pb1 129.86(4) . 3_565 ?
Pb1 I2 K2 81.49(3) . 1_565 ?
Pb1 I2 K2 81.49(4) 3_565 1_565 ?
Pb1 I2 K2 74.95(3) . . ?
Pb1 I2 K2 74.95(3) 3_565 . ?
K2 I2 K2 121.76(12) 1_565 . ?
I1 K1 I1 92.07(9) 5_454 7_454 ?
I1 K1 K2 111.36(6) 7_454 . ?
I1 K1 K2 119.49(6) 7_454 1_565 ?
I1 K1 K2 111.36(6) 5_454 . ?
I1 K1 K2 46.05(5) 7_454 6_654 ?
I1 K1 K2 46.05(5) 5_454 6_654 ?
I1 K1 K2 119.49(6) 5_454 1_565 ?
K2 K1 K2 133.96(9) 1_565 6_654 ?
K2 K1 K2 103.18(12) 1_565 . ?
K2 K1 K2 122.86(8) . 6_654 ?
O1 K1 I1 83.41(13) . 5_454 ?
O1 K1 I1 142.04(15) 4_655 5_454 ?
O1 K1 I1 83.41(13) 4_655 7_454 ?
O1 K1 I1 142.04(15) . 7_454 ?
O1 K1 K2 119.86(16) 4_655 6_654 ?
O1 K1 K2 39.38(12) 4_655 . ?
O1 K1 K2 119.86(16) . 6_654 ?
O1 K1 K2 94.89(16) 4_655 1_565 ?
O1 K1 K2 39.38(12) . . ?
O1 K1 K2 94.89(16) . 1_565 ?
O1 K1 O1 77.7(3) . 4_655 ?
O1 K1 O2 116.5(2) . 3_565 ?
O1 K1 O2 65.66(19) . 2_665 ?
O1 K1 O2 116.5(2) 4_655 2_665 ?
O1 K1 O2 65.66(19) 4_655 3_565 ?
O2 K1 I1 151.48(15) 2_665 7_454 ?
O2 K1 I1 151.48(15) 3_565 5_454 ?
O2 K1 I1 83.88(12) 2_665 5_454 ?
O2 K1 I1 83.88(12) 3_565 7_454 ?
O2 K1 K2 96.29(15) 3_565 . ?
O2 K1 K2 123.09(14) 3_565 6_654 ?
O2 K1 K2 123.09(14) 2_665 6_654 ?
O2 K1 K2 96.29(15) 2_665 . ?
O2 K1 K2 43.38(13) 2_665 1_565 ?
O2 K1 K2 43.38(13) 3_565 1_565 ?
O2 K1 O2 86.4(3) 3_565 2_665 ?
I1 K2 I1 110.84(12) . 3_455 ?
I1 K2 I2 72.20(6) 3_455 1_545 ?
I1 K2 I2 75.77(6) . . ?
I1 K2 I2 72.20(6) . 1_545 ?
I1 K2 I2 75.77(6) 3_455 . ?
I1 K2 K1 110.18(5) 3_455 1_545 ?
I1 K2 K1 111.11(5) . . ?
I1 K2 K1 110.18(5) . 1_545 ?
I1 K2 K1 111.11(5) 3_455 . ?
I1 K2 K1 55.44(6) 3_455 6_655 ?
I1 K2 K1 55.44(6) . 6_655 ?
I2 K2 I2 121.76(12) 1_545 . ?
I2 K2 K1 55.73(7) 1_545 6_655 ?
I2 K2 K1 168.22(12) . 1_545 ?
I2 K2 K1 173.20(12) 1_545 . ?
I2 K2 K1 70.02(6) 1_545 1_545 ?
I2 K2 K1 65.04(6) . . ?
I2 K2 K1 66.03(8) . 6_655 ?
K1 K2 K1 131.07(8) . 6_655 ?
K1 K2 K1 125.74(7) 1_545 6_655 ?
K1 K2 K1 103.18(12) 1_545 . ?
O1 K2 I1 75.60(12) 4_655 . ?
O1 K2 I1 75.60(12) . 3_455 ?
O1 K2 I1 137.88(14) 4_655 3_455 ?
O1 K2 I1 137.89(14) . . ?
O1 K2 I2 65.40(13) . . ?
O1 K2 I2 65.40(13) 4_655 . ?
O1 K2 I2 143.02(11) . 1_545 ?
O1 K2 I2 143.02(11) 4_655 1_545 ?
O1 K2 K1 105.56(16) 4_655 1_545 ?
O1 K2 K1 37.46(12) 4_655 . ?
O1 K2 K1 117.00(15) . 6_655 ?
O1 K2 K1 37.46(12) . . ?
O1 K2 K1 105.56(16) . 1_545 ?
O1 K2 K1 117.00(16) 4_655 6_655 ?
O1 K2 O1 74.0(2) 4_655 . ?
O2 K2 I1 71.65(12) 2_655 3_455 ?
O2 K2 I1 141.15(13) 3 3_455 ?
O2 K2 I1 141.15(13) 2_655 . ?
O2 K2 I1 71.65(12) 3 . ?
O2 K2 I2 137.84(11) 2_655 . ?
O2 K2 I2 72.10(12) 2_655 1_545 ?
O2 K2 I2 137.84(11) 3 . ?
O2 K2 I2 72.10(12) 3 1_545 ?
O2 K2 K1 41.79(12) 2_655 1_545 ?
O2 K2 K1 102.97(15) 3 . ?
O2 K2 K1 112.96(14) 2_655 6_655 ?
O2 K2 K1 112.96(14) 3 6_655 ?
O2 K2 K1 102.97(15) 2_655 . ?
O2 K2 K1 41.79(12) 3 1_545 ?
O2 K2 O1 80.95(17) 3 4_655 ?
O2 K2 O1 80.95(17) 2_655 . ?
O2 K2 O1 129.9(3) 2_655 4_655 ?
O2 K2 O1 129.9(3) 3 . ?
O2 K2 O2 83.2(2) 2_655 3 ?
Pb1 O1 K1 112.2(2) . . ?
Pb1 O1 K2 111.4(2) . . ?
K1 O1 K2 103.16(19) . . ?
C1 O1 Pb1 99.1(5) . . ?
C1 O1 K1 122.2(6) . . ?
C1 O1 K2 109.0(5) . . ?
Pb1 O2 K1 105.16(19) . 2_665 ?
Pb1 O2 K2 110.1(2) . 2_655 ?
K1 O2 K2 94.82(18) 2_665 2_655 ?
C1 O2 Pb1 88.9(5) . . ?
C1 O2 K1 121.5(5) . 2_665 ?
C1 O2 K2 133.5(5) . 2_655 ?
O1 C1 C2 117.0(8) . . ?
O2 C1 O1 121.7(9) . . ?
O2 C1 C2 121.3(8) . . ?
C1 C2 C2 113.6(8) . 2_655 ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C2 C2 H2A 108.8 2_655 . ?
C2 C2 H2B 108.8 2_655 . ?
H2A C2 H2B 107.7 . . ?

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 O2 -2.0(9) . . . . ?
Pb1 O1 C1 C2 178.6(6) . . . . ?
Pb1 O2 C1 O1 1.8(8) . . . . ?
Pb1 O2 C1 C2 -178.8(8) . . . . ?
K1 O1 C1 O2 -125.5(7) . . . . ?
K1 O1 C1 C2 55.1(9) . . . . ?
K1 O2 C1 O1 108.9(8) 2_665 . . . ?
K1 O2 C1 C2 -71.7(9) 2_665 . . . ?
K2 O1 C1 O2 114.5(7) . . . . ?
K2 O1 C1 C2 -64.9(8) . . . . ?
K2 O2 C1 O1 -115.3(8) 2_655 . . . ?
K2 O2 C1 C2 64.1(11) 2_655 . . . ?
O1 C1 C2 C2 141.8(10) . . . 2_655 ?
O2 C1 C2 C2 -37.6(14) . . . 2_655 ?


_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
;
_oxdiff_exptl_absorpt_empirical_full_max 3.661
_oxdiff_exptl_absorpt_empirical_full_min 0.564
