# 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. 
# 
#######################################################################

data_zzq_340_2_autored
_database_code_depnum_ccdc_archive 'CCDC 2190517'
loop_
_audit_author_name
_audit_author_address
'Zilong Geng'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-07-15 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2022-05-04
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H6 I K N2 O8 Pb2'
_chemical_formula_sum            'C14 H6 I K N2 O8 Pb2'
_chemical_formula_weight         910.59
_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 0.0137 0.0067 '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 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.4950 6.8412 '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      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   28.88160(10)
_cell_length_b                   28.88160(10)
_cell_length_c                   28.88160(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24091.5(3)
_cell_formula_units_Z            48
_cell_measurement_reflns_used    82496
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.5020
_cell_measurement_theta_min      3.2380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    31.451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40203
_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            colourless
_exptl_crystal_density_diffrn    3.013
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             19392
_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  0.1018
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            160598
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         55.794
_diffrn_reflns_theta_min         3.259
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  97.00   0.50    0.52    --   73.53 -77.00-180.00  156
  2  ω      2.00  90.00   0.50    0.52    --   73.53 -57.00-180.00  176
  3  ω      1.00  90.00   0.50    0.52    --   73.53 -57.00-120.00  178
  4  ω      0.00  36.00   0.50    0.52    --   73.53 -38.00  30.00   72
  5  ω     91.00 116.00   0.50    0.52    --   73.53 117.00  96.00   50
  6  ω     54.00 146.00   0.50    0.52    --   73.53 163.00-113.00  184
  7  ω     62.00 108.00   0.50    0.52    --   73.53-117.00   8.00   92
  8  ω     22.00 111.00   0.50    0.52    --   73.53-125.00   0.00  178
  9  ω     63.00  88.00   0.50    0.52    --   73.53-163.00-140.00   50
 10  ω     52.00 103.00   0.50    0.52    --   73.53-125.00-180.00  102
 11  ω    -70.00  16.00   0.50    0.13    --   -0.62 -57.00 -30.00  172
 12  ω   -139.00 -61.00   0.50    0.52    --  -74.78 -57.00   0.00  156
 13  ω   -102.00 -60.00   0.50    0.52    --  -74.78 -38.00   0.00   84
 14  ω    -93.00 -66.00   0.50    0.52    --  -74.78 -38.00-120.00   54
 15  ω   -148.00-106.00   0.50    0.52    --  -74.78 -38.00-120.00   84
 16  ω   -145.00-119.00   0.50    0.52    --  -74.78 -57.00-150.00   52
 17  ω   -134.00 -88.00   0.50    0.52    --  -74.78 -99.00-120.00   92
 18  ω   -117.00 -91.00   0.50    0.52    --  -74.78-163.00-140.00   52
 19  ω   -121.00 -86.00   0.50    0.52    --  -74.78-117.00   8.00   70
 20  ω   -117.00 -92.00   0.50    0.52    --  -74.78-125.00 150.00   50
 21  ω    -88.00  -2.00   0.50    0.52    --  -74.78  57.00 120.00  172
 22  ω    -68.00  -4.00   0.50    0.52    --  -74.78  38.00 120.00  128
 23  ω    -14.00  73.00   0.50    0.13    --   -0.62  38.00 120.00  174
 24  ω      9.00  35.00   0.50    0.13    --   -0.62  38.00-180.00   52
 25  ω   -111.00 -86.00   0.50    0.52    --  -74.78 163.00-113.00   50
 26  ω    -67.00 -41.00   0.50    0.52    --  -74.78 117.00  96.00   52
 27  ω   -108.00 -83.00   0.50    0.52    --  -74.78 117.00  96.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0273348000
_diffrn_orient_matrix_UB_12      0.0249575000
_diffrn_orient_matrix_UB_13      -0.0279531000
_diffrn_orient_matrix_UB_21      -0.0115979000
_diffrn_orient_matrix_UB_22      0.0385428000
_diffrn_orient_matrix_UB_23      0.0230303000
_diffrn_orient_matrix_UB_31      0.0355801000
_diffrn_orient_matrix_UB_32      -0.0066123000
_diffrn_orient_matrix_UB_33      0.0289647000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   GaK\a
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3915
_reflns_number_total             3948
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         2.027
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details 
;
 Flack x determined using 1805 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3948
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.294
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+706.9596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1115
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(Pb1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(K1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C12(H12), C10(H10), C11(H11)
3.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,N1), C12(C13,N2,C9,C10,C11)
;
_atom_sites_solution_hydrogens   geom
_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 0.18682(4) 0.32506(3) 0.43764(3) 0.0554(3) Uani 1 1 d . U . . .
Pb2 Pb 0.05385(3) 0.32227(3) 0.32013(2) 0.0390(2) Uani 1 1 d . . . . .
I1 I 0.06907(5) 0.21000(5) 0.30611(5) 0.0485(3) Uani 1 1 d . . . . .
K1 K 0.2936(3) 0.4367(3) 0.4387(3) 0.094(2) Uani 1 1 d . U . . .
O1 O 0.1523(5) 0.2466(5) 0.4356(6) 0.059(4) Uani 1 1 d . . . . .
O2 O 0.1584(6) 0.1715(5) 0.4410(7) 0.063(4) Uani 1 1 d . . . . .
O3 O 0.2720(8) 0.3464(7) 0.4450(9) 0.087(6) Uani 1 1 d . U . . .
O4 O 0.3486(9) 0.3255(9) 0.4429(9) 0.101(7) Uani 1 1 d . U . . .
O5 O 0.2096(4) 0.3187(5) 0.3573(5) 0.052(3) Uani 1 1 d . . . . .
O6 O 0.1344(5) 0.3276(6) 0.3604(5) 0.057(4) Uani 1 1 d . . . . .
O7 O 0.0380(4) 0.3253(6) 0.2373(4) 0.051(3) Uani 1 1 d . . . . .
O8 O 0.0637(12) 0.3227(11) 0.1666(12) 0.126(9) Uani 1 1 d . U . . .
C1 C 0.1752(7) 0.2095(7) 0.4393(7) 0.044(4) Uani 1 1 d . . . . .
C2 C 0.2264(3) 0.2142(3) 0.4389(4) 0.042(4) Uani 1 1 d G . . . .
C3 C 0.2572(4) 0.1773(3) 0.4372(5) 0.051(5) Uani 1 1 d G . . . .
H3 H 0.246130 0.147097 0.436233 0.061 Uiso 1 1 calc R U . . .
C4 C 0.3047(4) 0.1855(4) 0.4368(5) 0.053(5) Uani 1 1 d G . . . .
H4 H 0.325276 0.160811 0.435704 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3213(3) 0.2307(4) 0.4382(5) 0.060(6) Uani 1 1 d G . . . .
H5 H 0.352998 0.236168 0.438010 0.072 Uiso 1 1 calc R U . . .
C6 C 0.2905(4) 0.2676(3) 0.4399(4) 0.045(4) Uani 1 1 d G . . . .
N1 N 0.2430(4) 0.2594(3) 0.4402(4) 0.042(3) Uani 1 1 d G . . . .
C7 C 0.3045(11) 0.3163(10) 0.4443(10) 0.072(7) Uani 1 1 d . U . . .
C8 C 0.1702(6) 0.3223(7) 0.3388(6) 0.040(4) Uani 1 1 d . U . . .
C12 C 0.1563(4) 0.3223(6) 0.1933(3) 0.068(7) Uani 1 1 d G . . . .
H12 H 0.152054 0.322633 0.161364 0.082 Uiso 1 1 calc R U . . .
C13 C 0.1181(3) 0.3219(5) 0.2226(3) 0.050(5) Uani 1 1 d G . . . .
N2 N 0.1245(3) 0.3213(4) 0.2703(3) 0.037(3) Uani 1 1 d G . . . .
C9 C 0.1690(4) 0.3211(4) 0.2887(3) 0.038(4) Uani 1 1 d G . . . .
C10 C 0.2071(3) 0.3215(5) 0.2594(5) 0.056(5) Uani 1 1 d G . . . .
H10 H 0.236878 0.321374 0.271642 0.067 Uiso 1 1 calc R U . . .
C11 C 0.2008(4) 0.3221(6) 0.2116(4) 0.060(6) Uani 1 1 d G . . . .
H11 H 0.226303 0.322309 0.192019 0.072 Uiso 1 1 calc R U . . .
C14 C 0.0678(8) 0.3205(8) 0.2082(8) 0.054(5) Uani 1 1 d . 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 O1 2.475(15) . ?
Pb1 O3 2.55(2) . ?
Pb1 O5 2.419(15) . ?
Pb1 O6 2.697(13) . ?
Pb1 O8 2.66(3) 42_445 ?
Pb1 N1 2.498(8) . ?
Pb2 I1 3.2971(16) . ?
Pb2 O1 2.738(16) 40_445 ?
Pb2 O2 2.607(17) 40_445 ?
Pb2 O6 2.606(13) . ?
Pb2 O7 2.438(13) . ?
Pb2 N2 2.496(8) . ?
I1 K1 3.580(8) 41_444 ?
K1 K1 4.345(19) 27_545 ?
K1 O3 2.69(2) . ?
K1 O4 2.77(3) 9 ?
K1 O7 2.803(15) 42_445 ?
K1 O8 3.17(4) 42_445 ?
K1 C7 3.49(3) . ?
K1 C14 3.29(3) 42_445 ?
O1 C1 1.26(2) . ?
O2 C1 1.20(2) . ?
O3 C7 1.28(4) . ?
O4 C7 1.30(4) . ?
O5 C8 1.26(2) . ?
O6 C8 1.22(2) . ?
O7 C14 1.21(3) . ?
O8 C14 1.21(4) . ?
C1 C2 1.48(2) . ?
C2 C3 1.3900 . ?
C2 N1 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 N1 1.3900 . ?
C6 C7 1.47(3) . ?
C8 C9 1.45(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C12 C11 1.3900 . ?
C13 N2 1.3900 . ?
C13 C14 1.51(3) . ?
N2 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?

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
O1 Pb1 O3 127.8(6) . . ?
O1 Pb1 O6 77.2(6) . . ?
O1 Pb1 O8 154.7(8) . 42_445 ?
O1 Pb1 N1 64.4(4) . . ?
O3 Pb1 O6 127.2(7) . . ?
O3 Pb1 O8 76.9(9) . 42_445 ?
O5 Pb1 O1 91.0(5) . . ?
O5 Pb1 O3 80.5(7) . . ?
O5 Pb1 O6 50.3(4) . . ?
O5 Pb1 O8 88.3(8) . 42_445 ?
O5 Pb1 N1 78.1(4) . . ?
O8 Pb1 O6 83.0(8) 42_445 . ?
N1 Pb1 O3 63.5(5) . . ?
N1 Pb1 O6 114.2(5) . . ?
N1 Pb1 O8 139.6(8) . 42_445 ?
O1 Pb2 I1 153.3(3) 40_445 . ?
O2 Pb2 I1 152.5(3) 40_445 . ?
O2 Pb2 O1 48.1(4) 40_445 40_445 ?
O6 Pb2 I1 89.6(4) . . ?
O6 Pb2 O1 116.9(5) . 40_445 ?
O6 Pb2 O2 75.9(5) . 40_445 ?
O7 Pb2 I1 86.5(4) . . ?
O7 Pb2 O1 79.1(5) . 40_445 ?
O7 Pb2 O2 84.0(6) . 40_445 ?
O7 Pb2 O6 127.1(4) . . ?
O7 Pb2 N2 65.7(4) . . ?
N2 Pb2 I1 79.0(3) . . ?
N2 Pb2 O1 114.2(4) . 40_445 ?
N2 Pb2 O2 73.5(4) . 40_445 ?
N2 Pb2 O6 61.8(4) . . ?
Pb2 I1 K1 105.06(15) . 41_444 ?
I1 K1 K1 88.81(16) 17 27_545 ?
O3 K1 I1 166.2(6) . 17 ?
O3 K1 K1 79.1(6) . 27_545 ?
O3 K1 O4 101.7(8) . 9 ?
O3 K1 O7 108.7(6) . 42_445 ?
O3 K1 O8 66.6(8) . 42_445 ?
O3 K1 C7 18.6(7) . . ?
O3 K1 C14 87.8(7) . 42_445 ?
O4 K1 I1 91.8(6) 9 17 ?
O4 K1 K1 163.7(7) 9 27_545 ?
O4 K1 O7 96.4(7) 9 42_445 ?
O4 K1 O8 103.9(8) 9 42_445 ?
O4 K1 C7 94.4(8) 9 . ?
O4 K1 C14 103.8(7) 9 42_445 ?
O7 K1 I1 72.2(3) 42_445 17 ?
O7 K1 K1 68.3(4) 42_445 27_545 ?
O7 K1 O8 42.1(7) 42_445 42_445 ?
O7 K1 C7 127.0(7) 42_445 . ?
O7 K1 C14 21.0(5) 42_445 42_445 ?
O8 K1 I1 113.2(7) 42_445 17 ?
O8 K1 K1 61.2(6) 42_445 27_545 ?
O8 K1 C7 84.9(9) 42_445 . ?
O8 K1 C14 21.5(7) 42_445 42_445 ?
C7 K1 I1 158.8(6) . 17 ?
C7 K1 K1 90.9(5) . 27_545 ?
C14 K1 I1 91.9(5) 42_445 17 ?
C14 K1 K1 59.9(5) 42_445 27_545 ?
C14 K1 C7 106.3(7) 42_445 . ?
Pb1 O1 Pb2 146.0(6) . 15_455 ?
C1 O1 Pb1 124.2(14) . . ?
C1 O1 Pb2 89.8(12) . 15_455 ?
C1 O2 Pb2 97.6(13) . 15_455 ?
Pb1 O3 K1 117.0(8) . . ?
C7 O3 Pb1 122.9(18) . . ?
C7 O3 K1 119.2(19) . . ?
C7 O4 K1 149(2) . 5 ?
C8 O5 Pb1 98.9(11) . . ?
Pb2 O6 Pb1 150.3(6) . . ?
C8 O6 Pb1 86.8(11) . . ?
C8 O6 Pb2 121.5(12) . . ?
Pb2 O7 K1 131.7(6) . 19_554 ?
C14 O7 Pb2 122.9(14) . . ?
C14 O7 K1 102.7(14) . 19_554 ?
Pb1 O8 K1 99.5(10) 19_554 19_554 ?
C14 O8 Pb1 169(3) . 19_554 ?
C14 O8 K1 85(2) . 19_554 ?
O1 C1 C2 116.4(17) . . ?
O2 C1 O1 124(2) . . ?
O2 C1 C2 119.1(18) . . ?
C3 C2 C1 124.6(10) . . ?
C3 C2 N1 120.0 . . ?
N1 C2 C1 115.4(10) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 N1 120.0 . . ?
C5 C6 C7 124.1(15) . . ?
N1 C6 C7 115.8(15) . . ?
C2 N1 Pb1 119.1(5) . . ?
C6 N1 Pb1 120.7(5) . . ?
C6 N1 C2 120.0 . . ?
O3 C7 K1 42.1(14) . . ?
O3 C7 O4 125(3) . . ?
O3 C7 C6 117(2) . . ?
O4 C7 K1 83.3(18) . . ?
O4 C7 C6 118(3) . . ?
C6 C7 K1 157.4(18) . . ?
O5 C8 C9 116.3(16) . . ?
O6 C8 O5 124.0(17) . . ?
O6 C8 C9 119.6(16) . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 126.5(11) . . ?
N2 C13 C12 120.0 . . ?
N2 C13 C14 113.5(11) . . ?
C13 N2 Pb2 117.6(5) . . ?
C13 N2 C9 120.0 . . ?
C9 N2 Pb2 122.4(5) . . ?
N2 C9 C8 113.8(10) . . ?
C10 C9 C8 126.1(10) . . ?
C10 C9 N2 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
O7 C14 K1 56.2(12) . 19_554 ?
O7 C14 C13 119.3(19) . . ?
O8 C14 K1 74(2) . 19_554 ?
O8 C14 O7 128(3) . . ?
O8 C14 C13 112(2) . . ?
C13 C14 K1 174.1(14) . 19_554 ?

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 175.5(17) . . . . ?
Pb1 O1 C1 C2 -8(2) . . . . ?
Pb1 O3 C7 K1 169(3) . . . . ?
Pb1 O3 C7 O4 172(2) . . . . ?
Pb1 O3 C7 C6 -1(3) . . . . ?
Pb1 O5 C8 O6 0(2) . . . . ?
Pb1 O5 C8 C9 178.6(13) . . . . ?
Pb1 O6 C8 O5 0(2) . . . . ?
Pb1 O6 C8 C9 -178.5(16) . . . . ?
Pb1 O8 C14 K1 -114(14) 19_554 . . 19_554 ?
Pb1 O8 C14 O7 -130(13) 19_554 . . . ?
Pb1 O8 C14 C13 63(15) 19_554 . . . ?
Pb2 O1 C1 O2 -3(2) 15_455 . . . ?
Pb2 O1 C1 C2 173.5(14) 15_455 . . . ?
Pb2 O2 C1 O1 3(2) 15_455 . . . ?
Pb2 O2 C1 C2 -173.3(14) 15_455 . . . ?
Pb2 O6 C8 O5 -170.8(15) . . . . ?
Pb2 O6 C8 C9 11(3) . . . . ?
Pb2 O7 C14 K1 163.3(18) . . . 19_554 ?
Pb2 O7 C14 O8 -178(3) . . . . ?
Pb2 O7 C14 C13 -12(3) . . . . ?
Pb2 N2 C9 C8 -0.9(13) . . . . ?
Pb2 N2 C9 C10 -178.8(8) . . . . ?
K1 O3 C7 O4 3(4) . . . . ?
K1 O3 C7 C6 -170.1(15) . . . . ?
K1 O4 C7 K1 -173(4) 5 . . . ?
K1 O4 C7 O3 -176(3) 5 . . . ?
K1 O4 C7 C6 -2(6) 5 . . . ?
K1 O7 C14 O8 19(3) 19_554 . . . ?
K1 O7 C14 C13 -175.5(15) 19_554 . . . ?
K1 O8 C14 O7 -16(3) 19_554 . . . ?
K1 O8 C14 C13 177.1(16) 19_554 . . . ?
O1 C1 C2 C3 -172.3(14) . . . . ?
O1 C1 C2 N1 8(2) . . . . ?
O2 C1 C2 C3 5(3) . . . . ?
O2 C1 C2 N1 -175.5(17) . . . . ?
O5 C8 C9 N2 175.0(14) . . . . ?
O5 C8 C9 C10 -7(2) . . . . ?
O6 C8 C9 N2 -7(2) . . . . ?
O6 C8 C9 C10 170.9(15) . . . . ?
C1 C2 C3 C4 179.9(14) . . . . ?
C1 C2 N1 Pb1 -4.2(12) . . . . ?
C1 C2 N1 C6 -179.9(13) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 N1 Pb1 175.7(8) . . . . ?
C3 C2 N1 C6 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 N1 0.0 . . . . ?
C4 C5 C6 C7 176.2(18) . . . . ?
C5 C6 N1 Pb1 -175.7(8) . . . . ?
C5 C6 N1 C2 0.0 . . . . ?
C5 C6 C7 K1 162(4) . . . . ?
C5 C6 C7 O3 179.4(19) . . . . ?
C5 C6 C7 O4 5(3) . . . . ?
N1 C2 C3 C4 0.0 . . . . ?
N1 C6 C7 K1 -22(5) . . . . ?
N1 C6 C7 O3 -4(3) . . . . ?
N1 C6 C7 O4 -178(2) . . . . ?
C7 C6 N1 Pb1 7.8(16) . . . . ?
C7 C6 N1 C2 -176.5(16) . . . . ?
C8 C9 C10 C11 -177.6(16) . . . . ?
C12 C13 N2 Pb2 178.8(8) . . . . ?
C12 C13 N2 C9 0.0 . . . . ?
C12 C13 C14 O7 -172.2(16) . . . . ?
C12 C13 C14 O8 -4(3) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 N2 C9 C8 177.9(14) . . . . ?
C13 N2 C9 C10 0.0 . . . . ?
N2 C13 C14 O7 10(3) . . . . ?
N2 C13 C14 O8 178(2) . . . . ?
N2 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C11 C12 C13 N2 0.0 . . . . ?
C11 C12 C13 C14 -177.9(16) . . . . ?
C14 C13 N2 Pb2 -3.0(14) . . . . ?
C14 C13 N2 C9 178.1(14) . . . . ?

_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 2.654
_oxdiff_exptl_absorpt_empirical_full_min 0.501
####################################################################### 
# 
# 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_zzq-423
_database_code_depnum_ccdc_archive 'CCDC 2190518'
loop_
_audit_author_name
_audit_author_address
'Zilong Geng'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-07-15 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2022-06-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H6 I N2 O8 Pb2 Rb'
_chemical_formula_sum            'C14 H6 I N2 O8 Pb2 Rb'
_chemical_formula_weight         956.96
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 Pb2 O8 I Rb H6 N2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.4950 6.8412 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.6884 1.2581 '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      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y+1/4, -x+3/4, -z+1/4'
'-x, -y+1/2, z'
'-y+1/4, x+1/4, -z+3/4'
'-x+1/4, z+1/4, -y+3/4'
'x, -y, -z+1/2'
'-x+3/4, -z+1/4, y+1/4'
'-z+3/4, -y+1/4, x+1/4'
'-x+1/2, y, -z'
'z+1/4, -y+3/4, -x+1/4'
'z, x, y'
'y, z, x'
'-y, -z+1/2, x'
'z, -x, -y+1/2'
'-y+1/2, z, -x'
'-z, -x+1/2, y'
'-z+1/2, x, -y'
'y, -z, -x+1/2'
'-y+3/4, -x+1/4, z+1/4'
'y+1/4, x+1/4, z+1/4'
'x+1/4, -z+3/4, -y+1/4'
'x+1/4, z+1/4, y+1/4'
'-z+1/4, y+1/4, -x+3/4'
'z+1/4, y+1/4, x+1/4'
'x+1/2, y+1/2, z+1/2'
'y+3/4, -x+5/4, -z+3/4'
'-x+1/2, -y+1, z+1/2'
'-y+3/4, x+3/4, -z+5/4'
'-x+3/4, z+3/4, -y+5/4'
'x+1/2, -y+1/2, -z+1'
'-x+5/4, -z+3/4, y+3/4'
'-z+5/4, -y+3/4, x+3/4'
'-x+1, y+1/2, -z+1/2'
'z+3/4, -y+5/4, -x+3/4'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1, x+1/2'
'z+1/2, -x+1/2, -y+1'
'-y+1, z+1/2, -x+1/2'
'-z+1/2, -x+1, y+1/2'
'-z+1, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+5/4, -x+3/4, z+3/4'
'y+3/4, x+3/4, z+3/4'
'x+3/4, -z+5/4, -y+3/4'
'x+3/4, z+3/4, y+3/4'
'-z+3/4, y+3/4, -x+5/4'
'z+3/4, y+3/4, x+3/4'

_cell_length_a                   29.00303(7)
_cell_length_b                   29.00303(7)
_cell_length_c                   29.00303(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24396.63(18)
_cell_formula_units_Z            48
_cell_measurement_reflns_used    49850
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.5490
_cell_measurement_theta_min      3.2330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    31.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51258
_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            colourless
_exptl_crystal_density_diffrn    3.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             20256
_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  0.0398
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            69207
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        52.040
_diffrn_reflns_theta_max         52.040
_diffrn_reflns_theta_min         3.245
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  79.00   0.50    1.45    --   73.84 -81.00  85.00  122
  2  ω     21.00  47.00   0.50    0.36    --   -0.62  38.00-180.00   52
  3  ω    -90.00  -2.00   0.50    1.45    --  -75.09  57.00-150.00  176
  4  ω    -65.00  -6.00   0.50    1.45    --  -75.09  38.00-150.00  118
  5  ω   -147.00 -70.00   0.50    1.45    --  -75.09 -40.00-100.00  154
  6  ω   -141.00 -86.00   0.50    1.45    --  -75.09-126.00-159.00  110
  7  ω   -126.00 -91.00   0.50    1.45    --  -75.09 -99.00-120.00   70
  8  ω   -136.00 -93.00   0.50    1.45    --  -75.09 -99.00-150.00   86
  9  ω   -131.00-105.00   0.50    1.45    --  -75.09 -99.00  90.00   52
 10  ω   -127.00-101.00   0.50    1.45    --  -75.09 -99.00 150.00   52
 11  ω    -34.00  25.00   0.50    0.36    --   -0.62 -81.00  85.00  118
 12  ω    -18.00  15.00   0.50    0.36    --   -0.62 -19.00  60.00   66
 13  ω    -76.00 -22.00   0.50    0.36    --   -0.62 -19.00  60.00  108
 14  ω   -144.00 -93.00   0.50    1.45    --  -75.09 -99.00 -30.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0214492000
_diffrn_orient_matrix_UB_12      -0.0236656000
_diffrn_orient_matrix_UB_13      0.0333828000
_diffrn_orient_matrix_UB_21      0.0093545000
_diffrn_orient_matrix_UB_22      -0.0395069000
_diffrn_orient_matrix_UB_23      -0.0220380000
_diffrn_orient_matrix_UB_31      0.0397868000
_diffrn_orient_matrix_UB_32      -0.0034830000
_diffrn_orient_matrix_UB_33      0.0230797000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   GaK\a
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                3419
_reflns_number_total             3439
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.680
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 
;
 Flack x determined using 1559 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3439
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.117
_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)+(0.0499P)²+929.9459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(Rb1) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C12) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Rb1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4), C10(H10), C11(H11), C14(H14)
2.b Fitted hexagon refined as free rotating group:
 C3(C2,N1,C6,C5,C4)
;
_atom_sites_solution_hydrogens   geom
_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 0.32185(4) 0.31972(3) 0.05466(3) 0.0499(3) Uani 1 1 d . . . . .
Pb2 Pb 0.32403(3) 0.43671(4) 0.18485(5) 0.0735(4) Uani 1 1 d . . . . .
I1 I 0.20985(6) 0.30756(5) 0.06903(6) 0.0582(4) Uani 1 1 d . . . . .
Rb1 Rb 0.3107(3) 0.18546(16) -0.04669(18) 0.156(3) Uani 1 1 d . U . . .
O1 O 0.3202(10) 0.1661(8) 0.0643(10) 0.101(7) Uani 1 1 d . U . . .
O2 O 0.3245(7) 0.2364(5) 0.0395(6) 0.063(5) Uani 1 1 d . . . . .
O3 O 0.3174(6) 0.3578(7) 0.2101(6) 0.068(5) Uani 1 1 d . . . . .
O4 O 0.3262(8) 0.3596(7) 0.1344(7) 0.074(5) Uani 1 1 d . U . . .
O5 O 0.4069(7) 0.3113(8) 0.0798(6) 0.071(5) Uani 1 1 d . . . . .
O6 O 0.2457(5) 0.4352(7) 0.1513(7) 0.070(5) Uani 1 1 d . . . . .
O7 O 0.3454(8) 0.4464(10) 0.2678(9) 0.104(7) Uani 1 1 d . U . . .
O8 O 0.3266(10) 0.4507(11) 0.3440(10) 0.120(9) Uani 1 1 d . U . . .
N2 N 0.4927(7) 0.3092(7) -0.0085(6) 0.053(5) Uani 1 1 d . U . . .
C1 C 0.3222(9) 0.2076(9) 0.0694(10) 0.061(6) Uani 1 1 d . U . . .
C3 C 0.3220(7) 0.1936(4) 0.1573(5) 0.078(9) Uani 1 1 d G . . . .
H3 H 0.322423 0.161780 0.153471 0.094 Uiso 1 1 calc R U . . .
C2 C 0.3215(6) 0.2224(4) 0.1190(4) 0.051(5) Uani 1 1 d G . . . .
N1 N 0.3209(5) 0.2700(4) 0.1247(4) 0.046(4) Uani 1 1 d G . . . .
C6 C 0.3207(5) 0.2888(4) 0.1688(5) 0.052(6) Uani 1 1 d G . . . .
C5 C 0.3212(6) 0.2600(6) 0.2072(3) 0.063(6) Uani 1 1 d G U . . .
H5 H 0.321026 0.272579 0.236644 0.076 Uiso 1 1 calc R U . . .
C4 C 0.3218(7) 0.2124(5) 0.2014(4) 0.077(8) Uani 1 1 d G U . . .
H4 H 0.322097 0.193173 0.227046 0.093 Uiso 1 1 calc R U . . .
C7 C 0.3222(8) 0.3384(8) 0.1707(8) 0.050(5) Uani 1 1 d . U . . .
C8 C 0.4219(10) 0.3088(7) 0.0413(7) 0.053(6) Uani 1 1 d . . . . .
C9 C 0.4764(10) 0.3121(8) 0.0352(8) 0.058(6) Uani 1 1 d . . . . .
C10 C 0.5068(8) 0.3132(8) 0.0725(8) 0.051(5) Uani 1 1 d . U . . .
H10 H 0.495945 0.316074 0.102561 0.061 Uiso 1 1 calc R U . . .
C11 C 0.5508(8) 0.3103(9) 0.0642(8) 0.056(6) Uani 1 1 d . U . . .
H11 H 0.571589 0.308054 0.088497 0.068 Uiso 1 1 calc R U . . .
C12 C 0.3166(13) 0.4464(13) 0.2998(13) 0.086(9) Uani 1 1 d . U . . .
C13 C 0.2672(8) 0.4402(8) 0.2880(9) 0.053(5) Uani 1 1 d . U . . .
C14 C 0.2316(8) 0.4396(8) 0.3171(10) 0.060(6) Uani 1 1 d . . . . .
H14 H 0.237041 0.439033 0.348694 0.072 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 3.294(2) . ?
Pb1 O2 2.457(14) . ?
Pb1 O4 2.589(18) . ?
Pb1 O5 2.585(19) . ?
Pb1 O6 2.73(2) 10 ?
Pb1 N1 2.493(9) . ?
Pb2 Rb1 4.580(5) 2 ?
Pb2 O1 2.68(2) 2 ?
Pb2 O3 2.41(2) . ?
Pb2 O4 2.673(17) . ?
Pb2 O6 2.471(18) . ?
Pb2 O7 2.50(3) . ?
Pb2 N2 2.538(18) 32_454 ?
I1 Rb1 3.649(5) 9 ?
Rb1 Rb1 4.442(17) 9 ?
Rb1 O1 3.28(3) . ?
Rb1 O2 2.932(15) . ?
Rb1 O7 2.75(3) 28_544 ?
Rb1 O8 2.93(3) 47_544 ?
Rb1 O8 3.46(3) 28_544 ?
Rb1 C1 3.44(3) . ?
Rb1 C12 3.46(4) 28_544 ?
O1 C1 1.21(3) . ?
O2 C1 1.21(3) . ?
O3 C7 1.28(3) . ?
O4 C7 1.23(3) . ?
O5 C8 1.20(3) . ?
O6 C8 1.24(3) 32_454 ?
O7 C12 1.25(4) . ?
O8 C12 1.32(4) . ?
N2 C9 1.36(3) . ?
N2 C13 1.34(3) 10 ?
C1 C2 1.50(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C3 C4 1.3900 . ?
C2 N1 1.3900 . ?
N1 C6 1.3900 . ?
C6 C5 1.3900 . ?
C6 C7 1.44(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C8 C9 1.59(4) . ?
C9 C10 1.40(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.30(3) . ?
C11 H11 0.9300 . ?
C11 C14 1.41(3) 10 ?
C12 C13 1.48(4) . ?
C13 C14 1.33(3) . ?
C14 H14 0.9300 . ?

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
O2 Pb1 I1 87.0(5) . . ?
O2 Pb1 O4 126.7(6) . . ?
O2 Pb1 O5 85.8(7) . . ?
O2 Pb1 O6 80.0(6) . 10 ?
O2 Pb1 N1 64.9(5) . . ?
O4 Pb1 I1 89.0(5) . . ?
O4 Pb1 O6 117.4(6) . 10 ?
O5 Pb1 I1 153.6(4) . . ?
O5 Pb1 O4 75.2(7) . . ?
O5 Pb1 O6 48.7(5) . 10 ?
O6 Pb1 I1 153.4(3) 10 . ?
N1 Pb1 I1 79.9(3) . . ?
N1 Pb1 O4 62.1(5) . . ?
N1 Pb1 O5 74.1(5) . . ?
N1 Pb1 O6 114.5(5) . 10 ?
O1 Pb2 Rb1 44.8(6) 2 2 ?
O3 Pb2 Rb1 81.8(4) . 2 ?
O3 Pb2 O1 90.3(8) . 2 ?
O3 Pb2 O4 51.3(6) . . ?
O3 Pb2 O6 91.7(6) . . ?
O3 Pb2 O7 80.4(8) . . ?
O3 Pb2 N2 77.5(6) . 32_454 ?
O4 Pb2 Rb1 112.7(5) . 2 ?
O4 Pb2 O1 85.4(8) . 2 ?
O6 Pb2 Rb1 158.1(4) . 2 ?
O6 Pb2 O1 156.7(7) . 2 ?
O6 Pb2 O4 77.9(7) . . ?
O6 Pb2 O7 127.5(7) . . ?
O6 Pb2 N2 64.7(6) . 32_454 ?
O7 Pb2 Rb1 30.9(6) . 2 ?
O7 Pb2 O1 75.7(8) . 2 ?
O7 Pb2 O4 128.0(8) . . ?
O7 Pb2 N2 62.9(7) . 32_454 ?
N2 Pb2 Rb1 93.4(5) 32_454 2 ?
N2 Pb2 O1 138.1(8) 32_454 2 ?
N2 Pb2 O4 114.7(6) 32_454 . ?
Pb1 I1 Rb1 104.03(14) . 9 ?
I1 Rb1 Pb2 144.43(16) 9 28_544 ?
I1 Rb1 Rb1 88.79(14) 9 9 ?
Rb1 Rb1 Pb2 65.24(10) 9 28_544 ?
O1 Rb1 Pb2 35.2(4) . 28_544 ?
O1 Rb1 I1 110.8(4) . 9 ?
O1 Rb1 Rb1 57.9(5) . 9 ?
O1 Rb1 O8 103.9(6) . 28_544 ?
O1 Rb1 C1 20.6(6) . . ?
O1 Rb1 C12 81.9(8) . 28_544 ?
O2 Rb1 Pb2 75.5(3) . 28_544 ?
O2 Rb1 I1 71.6(3) . 9 ?
O2 Rb1 Rb1 65.7(4) . 9 ?
O2 Rb1 O1 40.3(5) . . ?
O2 Rb1 O8 144.2(6) . 28_544 ?
O2 Rb1 C1 19.8(5) . . ?
O2 Rb1 C12 122.2(7) . 28_544 ?
O7 Rb1 Pb2 27.8(6) 28_544 28_544 ?
O7 Rb1 I1 164.5(7) 28_544 9 ?
O7 Rb1 Rb1 75.8(7) 28_544 9 ?
O7 Rb1 O1 62.9(7) 28_544 . ?
O7 Rb1 O2 103.2(7) 28_544 . ?
O7 Rb1 O8 107.7(8) 28_544 47_544 ?
O7 Rb1 O8 41.1(7) 28_544 28_544 ?
O7 Rb1 C1 83.5(7) 28_544 . ?
O7 Rb1 C12 19.3(8) 28_544 28_544 ?
O8 Rb1 Pb2 68.8(5) 28_544 28_544 ?
O8 Rb1 Pb2 107.5(6) 47_544 28_544 ?
O8 Rb1 I1 143.1(5) 28_544 9 ?
O8 Rb1 I1 87.4(6) 47_544 9 ?
O8 Rb1 Rb1 158.1(6) 47_544 9 ?
O8 Rb1 Rb1 99.6(6) 28_544 9 ?
O8 Rb1 O1 103.7(8) 47_544 . ?
O8 Rb1 O2 92.7(8) 47_544 . ?
O8 Rb1 O8 96.4(12) 47_544 28_544 ?
O8 Rb1 C1 99.8(7) 47_544 . ?
O8 Rb1 C12 101.5(9) 47_544 28_544 ?
C1 Rb1 Pb2 55.8(4) . 28_544 ?
C1 Rb1 I1 90.5(4) . 9 ?
C1 Rb1 Rb1 58.7(5) . 9 ?
C1 Rb1 O8 124.6(6) . 28_544 ?
C1 Rb1 C12 102.6(7) . 28_544 ?
C12 Rb1 Pb2 46.8(6) 28_544 28_544 ?
C12 Rb1 I1 162.6(5) 28_544 9 ?
C12 Rb1 Rb1 88.2(7) 28_544 9 ?
C12 Rb1 O8 22.0(7) 28_544 28_544 ?
Pb2 O1 Rb1 100.0(8) 28_544 . ?
C1 O1 Pb2 172(3) . 28_544 ?
C1 O1 Rb1 87(2) . . ?
Pb1 O2 Rb1 130.1(6) . . ?
C1 O2 Pb1 123.5(17) . . ?
C1 O2 Rb1 104.8(16) . . ?
C7 O3 Pb2 97.8(16) . . ?
Pb1 O4 Pb2 149.6(9) . . ?
C7 O4 Pb1 122.5(16) . . ?
C7 O4 Pb2 87.0(14) . . ?
C8 O5 Pb1 95.1(17) . . ?
Pb2 O6 Pb1 145.5(7) . 32_454 ?
C8 O6 Pb1 87.1(16) 32_454 32_454 ?
C8 O6 Pb2 127.1(18) 32_454 . ?
Pb2 O7 Rb1 121.3(10) . 2 ?
C12 O7 Pb2 123(2) . . ?
C12 O7 Rb1 114(2) . 2 ?
Rb1 O8 Rb1 129.1(10) 23 2 ?
C12 O8 Rb1 147(3) . 23 ?
C12 O8 Rb1 79(2) . 2 ?
C9 N2 Pb2 117.8(16) . 10 ?
C13 N2 Pb2 120.4(14) 10 10 ?
C13 N2 C9 121(2) 10 . ?
O1 C1 Rb1 72.0(19) . . ?
O1 C1 C2 114(3) . . ?
O2 C1 Rb1 55.4(14) . . ?
O2 C1 O1 127(3) . . ?
O2 C1 C2 119(2) . . ?
C2 C1 Rb1 171.5(16) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C2 C1 126.5(12) . . ?
N1 C2 C1 113.5(12) . . ?
N1 C2 C3 120.0 . . ?
C2 N1 Pb1 118.5(6) . . ?
C6 N1 Pb1 121.5(6) . . ?
C6 N1 C2 120.0 . . ?
N1 C6 C5 120.0 . . ?
N1 C6 C7 115.2(14) . . ?
C5 C6 C7 124.7(14) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
O3 C7 C6 118(2) . . ?
O4 C7 O3 124(2) . . ?
O4 C7 C6 118(2) . . ?
O5 C8 O6 129(3) . 10 ?
O5 C8 C9 117(2) . . ?
O6 C8 C9 112(2) 10 . ?
N2 C9 C8 116(2) . . ?
N2 C9 C10 120(2) . . ?
C10 C9 C8 123(2) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118(2) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C14 120(2) . 10 ?
C14 C11 H11 119.9 10 . ?
O7 C12 Rb1 46.7(18) . 2 ?
O7 C12 O8 125(3) . . ?
O7 C12 C13 118(3) . . ?
O8 C12 Rb1 79(2) . 2 ?
O8 C12 C13 117(3) . . ?
C13 C12 Rb1 162(2) . 2 ?
N2 C13 C12 114(2) 32_454 . ?
C14 C13 N2 118(2) . 32_454 ?
C14 C13 C12 127(3) . . ?
C11 C14 H14 119.4 32_454 . ?
C13 C14 C11 121(3) . 32_454 ?
C13 C14 H14 119.4 . . ?

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 O2 C1 Rb1 167(2) . . . . ?
Pb1 O2 C1 O1 175(3) . . . . ?
Pb1 O2 C1 C2 -5(3) . . . . ?
Pb1 O4 C7 O3 -169.4(18) . . . . ?
Pb1 O4 C7 C6 8(3) . . . . ?
Pb1 O5 C8 O6 8(3) . . . 10 ?
Pb1 O5 C8 C9 169.2(16) . . . . ?
Pb1 N1 C6 C5 -178.7(10) . . . . ?
Pb1 N1 C6 C7 -1.4(16) . . . . ?
Pb2 O3 C7 O4 -3(3) . . . . ?
Pb2 O3 C7 C6 179.7(17) . . . . ?
Pb2 O4 C7 O3 3(3) . . . . ?
Pb2 O4 C7 C6 180.0(19) . . . . ?
Pb2 O7 C12 Rb1 168(4) . . . 2 ?
Pb2 O7 C12 O8 179(3) . . . . ?
Pb2 O7 C12 C13 0(5) . . . . ?
Pb2 N2 C9 C8 10(3) 10 . . . ?
Pb2 N2 C9 C10 -175.6(16) 10 . . . ?
Rb1 O1 C1 O2 -7(3) . . . . ?
Rb1 O1 C1 C2 173.1(19) . . . . ?
Rb1 O2 C1 O1 8(4) . . . . ?
Rb1 O2 C1 C2 -172.0(18) . . . . ?
Rb1 O7 C12 O8 11(5) 2 . . . ?
Rb1 O7 C12 C13 -167(2) 2 . . . ?
Rb1 O8 C12 Rb1 -150(4) 23 . . 2 ?
Rb1 O8 C12 O7 -159(3) 23 . . . ?
Rb1 O8 C12 O7 -8(4) 2 . . . ?
Rb1 O8 C12 C13 20(7) 23 . . . ?
Rb1 O8 C12 C13 170(3) 2 . . . ?
Rb1 C12 C13 N2 -38(9) 2 . . 32_454 ?
Rb1 C12 C13 C14 150(7) 2 . . . ?
O1 C1 C2 C3 4(3) . . . . ?
O1 C1 C2 N1 -176(2) . . . . ?
O2 C1 C2 C3 -175.6(19) . . . . ?
O2 C1 C2 N1 4(3) . . . . ?
O5 C8 C9 N2 180(2) . . . . ?
O5 C8 C9 C10 6(3) . . . . ?
O6 C8 C9 N2 -16(3) 10 . . . ?
O6 C8 C9 C10 170(2) 10 . . . ?
O7 C12 C13 N2 -8(4) . . . 32_454 ?
O7 C12 C13 C14 -179(3) . . . . ?
O8 C12 C13 N2 173(3) . . . 32_454 ?
O8 C12 C13 C14 2(5) . . . . ?
N2 C9 C10 C11 -2(3) . . . . ?
N2 C13 C14 C11 0(4) 32_454 . . 32_454 ?
C1 C2 N1 Pb1 -0.7(16) . . . . ?
C1 C2 N1 C6 -179.4(17) . . . . ?
C3 C2 N1 Pb1 178.7(10) . . . . ?
C3 C2 N1 C6 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 N1 C6 C5 0.0 . . . . ?
C2 N1 C6 C7 177.3(17) . . . . ?
N1 C6 C5 C4 0.0 . . . . ?
N1 C6 C7 O3 173.2(17) . . . . ?
N1 C6 C7 O4 -4(3) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C6 C7 O3 -10(3) . . . . ?
C5 C6 C7 O4 172.9(18) . . . . ?
C4 C3 C2 C1 179.3(19) . . . . ?
C4 C3 C2 N1 0.0 . . . . ?
C7 C6 C5 C4 -177.0(19) . . . . ?
C8 C9 C10 C11 172(2) . . . . ?
C9 C10 C11 C14 6(4) . . . 10 ?
C12 C13 C14 C11 171(3) . . . 32_454 ?
C13 N2 C9 C8 -177(2) 10 . . . ?
C13 N2 C9 C10 -3(3) 10 . . . ?

_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 1.573
_oxdiff_exptl_absorpt_empirical_full_min 0.542
####################################################################### 
# 
# 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_zl-204-33_autored
_database_code_depnum_ccdc_archive 'CCDC 2190519'
loop_
_audit_author_name
_audit_author_address
'Zilong Geng'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-07-15 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2022-07-08
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H5 Cs I N2 O8 Pb2'
_chemical_formula_sum            'C14 H5 Cs I N2 O8 Pb2'
_chemical_formula_weight         1003.39
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O I Cs Pb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.1739 6.3004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.4950 6.8412 '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      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   28.93941(4)
_cell_length_b                   28.93941(4)
_cell_length_c                   28.93941(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24236.46(10)
_cell_formula_units_Z            48
_cell_measurement_reflns_used    146030
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.3490
_cell_measurement_theta_min      3.2430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    39.581
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58346
_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            clourless
_exptl_crystal_density_diffrn    3.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             21072
_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  0.0421
_diffrn_reflns_av_unetI/netI     0.0071
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            221645
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        52.012
_diffrn_reflns_theta_max         52.012
_diffrn_reflns_theta_min         3.252
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00   9.00   0.50    0.27    --   -1.09 -20.00-178.00   62
  2  ω    -65.00 -39.00   0.50    0.27    --   -1.09 -20.00-178.00   52
  3  ω     -2.00  43.00   0.50    1.08    --   72.80 -20.00-178.00   90
  4  ω    103.00 139.00   0.50    1.08    --   72.80  20.00 -11.00   72
  5  ω    -79.00   1.00   0.50    1.08    --  -74.99  20.00 -11.00  160
  6  ω   -150.00 -85.00   0.50    1.08    --  -74.99 -20.00-178.00  130
  7  ω    -65.00  15.00   0.50    0.27    --   -1.09 -57.00 -30.00  160
  8  ω    -72.00 -39.00   0.50    0.27    --   -1.09 -77.00-180.00   66
  9  ω    -18.00   8.00   0.50    0.27    --   -1.09 -38.00 150.00   52
 10  ω    -13.00  19.00   0.50    0.27    --   -1.09  38.00  90.00   64
 11  ω    -30.00  -4.00   0.50    0.27    --   -1.09 -57.00 -60.00   52
 12  ω    -28.00  12.00   0.50    0.27    --   -1.09 -57.00  60.00   80
 13  ω    -12.00  14.00   0.50    0.27    --   -1.09 -77.00-180.00   52
 14  ω     40.00  67.00   0.50    0.27    --   -1.09  20.00 -11.00   54
 15  ω    -73.00 -44.00   0.50    0.27    --   -1.09 -57.00 -60.00   58
 16  ω     39.00  71.00   0.50    0.27    --   -1.09  38.00  90.00   64
 17  ω    -25.00   8.00   0.50    0.27    --   -1.09 -57.00 150.00   66
 18  ω    -72.00 -36.00   0.50    0.27    --   -1.09 -57.00 150.00   72
 19  ω    -62.00 -30.00   0.50    0.27    --   -1.09 -38.00 150.00   64
 20  ω    -62.00 -36.00   0.50    0.27    --   -1.09 -57.00  60.00   52
 21  ω    -13.00  17.00   0.50    0.27    --   -1.09  20.00 -11.00   60
 22  ω     49.00  74.00   0.50    1.08    --   72.80  77.00   0.00   50
 23  ω      2.00  87.00   0.50    1.08    --   72.80 -57.00-180.00  170
 24  ω     49.00 126.00   0.50    1.08    --   72.80  77.00-180.00  154
 25  ω     58.00 123.00   0.50    1.08    --   72.80  57.00-180.00  130
 26  ω     49.00  74.00   0.50    1.08    --   72.80  77.00 -30.00   50
 27  ω    101.00 141.00   0.50    1.08    --   72.80  77.00  49.82   80
 28  ω     49.00  74.00   0.50    1.08    --   72.80  77.00  49.82   50
 29  ω     94.00 136.00   0.50    1.08    --   72.80  77.00  30.00   84
 30  ω     49.00  82.00   0.50    1.08    --   72.80  77.00  30.00   66
 31  ω     49.00  75.00   0.50    1.08    --   72.80  77.00 -90.00   52
 32  ω     79.00 145.00   0.50    1.08    --   72.80 125.00-180.00  132
 33  ω     49.00 142.00   0.50    1.08    --   72.80  77.00-150.00  186
 34  ω     49.00  74.00   0.50    1.08    --   72.80  77.00-120.00   50
 35  ω     49.00  74.00   0.50    1.08    --   72.80  77.00  60.00   50
 36  ω     92.00 137.00   0.50    1.08    --   72.80  77.00  60.00   90
 37  ω    111.00 145.00   0.50    1.08    --   72.80  77.00  90.00   68
 38  ω     49.00  74.00   0.50    1.08    --   72.80  77.00 -60.00   50
 39  ω     49.00  75.00   0.50    1.08    --   72.80  77.00  90.00   52
 40  ω     32.00 102.00   0.50    1.08    --   72.80-125.00  60.00  140
 41  ω      0.00  88.00   0.50    1.08    --   72.80 -77.00-180.00  176
 42  ω     49.00  95.00   0.50    1.08    --   72.80  77.00 120.00   92
 43  ω    121.00 146.00   0.50    1.08    --   72.80  77.00   0.00   50
 44  ω     20.00  98.00   0.50    1.08    --   72.80-125.00-180.00  156
 45  ω     49.00  75.00   0.50    1.08    --   72.80  77.00 150.00   52
 46  ω    -98.00 -54.00   0.50    1.08    --  -74.99 -69.00  38.29   88
 47  ω   -134.00-107.00   0.50    1.08    --  -74.99 -69.00  38.29   54
 48  ω   -147.00 -51.00   0.50    1.08    --  -74.99 -76.00  22.51  192
 49  ω    -80.00 -40.00   0.50    1.08    --  -74.99  57.00 120.00   80
 50  ω    -81.00 -51.00   0.50    1.08    --  -74.99 -77.00 -30.00   60
 51  ω    -77.00 -52.00   0.50    1.08    --  -74.99 -77.00  90.00   50
 52  ω   -117.00 -51.00   0.50    1.08    --  -74.99 -77.00 -60.00  132
 53  ω   -139.00-113.00   0.50    1.08    --  -74.99 -77.00 -30.00   52
 54  ω   -112.00 -48.50   0.50    1.08    --  -74.99 125.00 -60.00  127
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0010384000
_diffrn_orient_matrix_UB_12      0.0158300000
_diffrn_orient_matrix_UB_13      0.0434710000
_diffrn_orient_matrix_UB_21      0.0123845000
_diffrn_orient_matrix_UB_22      -0.0419928000
_diffrn_orient_matrix_UB_23      0.0149980000
_diffrn_orient_matrix_UB_31      0.0445790000
_diffrn_orient_matrix_UB_32      0.0112850000
_diffrn_orient_matrix_UB_33      -0.0051634000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   GaK\a
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                3389
_reflns_number_total             3410
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.114
_refine_diff_density_min         -3.250
_refine_diff_density_rms         0.431
_refine_ls_abs_structure_details 
;
 Flack x determined using 1544 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.049(7)
_refine_ls_extinction_coef       0.0000027(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   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3410
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.106
_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)+(0.0853P)²+1482.8828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1492
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H5(0.045) H4(0.041) H3(0.049) H10(0.067) H11(0.077)
 Fixed X: H5(0.68489) H4(0.684189) H3(0.687951) H10(0.522683) H11(0.442494)
 Fixed Y: H5(-0.103986) H4(-0.088476) H3(-0.012108) H10(0.069507) H11(0.073666)
 Fixed Z: H5(0.504883) H4(0.42553) H3(0.399227) H10(0.512013) H11(0.521518)
;
_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
C1 C 0.6923(14) 0.0715(14) 0.4495(15) 0.065(9) Uani 1 1 d . U . . .
Cs1 Cs 0.8154(2) -0.0527(3) 0.8119(4) 0.212(4) Uani 1 1 d . U . . .
I1 I 0.69155(6) -0.06929(6) 0.79035(6) 0.0394(5) Uani 1 1 d . . . . .
N1 N 0.6913(6) 0.0085(4) 0.5101(5) 0.043(5) Uani 1 1 d G U . . .
C6 C 0.6891(6) -0.0368(5) 0.5257(4) 0.039(6) Uani 1 1 d G U . . .
C5 C 0.6864(6) -0.0730(4) 0.4942(5) 0.038(6) Uani 1 1 d G . . . .
H5 H 0.684890 -0.103986 0.504883 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6860(6) -0.0638(4) 0.4471(5) 0.034(5) Uani 1 1 d G U . . .
H4 H 0.684189 -0.088476 0.425530 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6882(6) -0.0184(5) 0.4314(4) 0.041(6) Uani 1 1 d G . . . .
H3 H 0.687951 -0.012108 0.399227 0.049 Uiso 1 1 calc R U . . .
C2 C 0.6909(6) 0.0177(4) 0.4630(5) 0.036(5) Uani 1 1 d G U . . .
O1 O 0.7054(10) 0.0794(10) 0.4091(9) 0.072(7) Uani 1 1 d . U . . .
Pb1 Pb 0.68716(5) 0.07398(4) 0.56692(6) 0.0555(4) Uani 1 1 d . U . . .
O2 O 0.6948(12) 0.0958(9) 0.4839(10) 0.079(7) Uani 1 1 d . U . . .
Pb2 Pb 0.68049(3) -0.05494(4) 0.67905(4) 0.0358(3) Uani 1 1 d . . . . .
O3 O 0.6859(7) -0.0043(6) 0.6005(7) 0.045(4) Uani 1 1 d . U . . .
O4 O 0.6906(7) -0.0796(7) 0.5922(7) 0.044(5) Uani 1 1 d . U . . .
O5 O 0.6101(8) 0.0758(9) 0.6163(7) 0.061(6) Uani 1 1 d . . . . .
O6 O 0.6072(7) 0.0676(7) 0.5392(6) 0.044(4) Uani 1 1 d . U . . .
C7 C 0.6875(12) -0.0420(9) 0.5753(11) 0.043(7) Uani 1 1 d . . . . .
O7 O 0.4861(6) 0.0741(7) 0.7102(6) 0.041(4) Uani 1 1 d . . . . .
C8 C 0.5893(11) 0.0712(11) 0.5778(11) 0.046(7) Uani 1 1 d . U . . .
O8 O 0.4151(8) 0.0764(11) 0.6859(10) 0.070(7) Uani 1 1 d . U . . .
C13 C 0.4720(5) 0.0738(7) 0.6304(5) 0.047(7) Uani 1 1 d G . . . .
N2 N 0.5196(5) 0.0713(6) 0.6248(4) 0.037(5) Uani 1 1 d G . . . .
C9 C 0.5385(5) 0.0697(7) 0.5807(5) 0.040(6) Uani 1 1 d G . . . .
C10 C 0.5098(7) 0.0706(8) 0.5422(4) 0.056(8) Uani 1 1 d G U . . .
H10 H 0.522683 0.069507 0.512013 0.067 Uiso 1 1 calc R U . . .
C11 C 0.4621(6) 0.0731(9) 0.5478(5) 0.064(9) Uani 1 1 d G U . . .
H11 H 0.442494 0.073666 0.521518 0.077 Uiso 1 1 calc R U . . .
C12 C 0.4432(4) 0.0747(8) 0.5919(7) 0.049(7) Uani 1 1 d G U . . .
C14 C 0.4561(9) 0.0741(10) 0.6800(10) 0.037(6) Uani 1 1 d . 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
Cs1 C1 3.27(4) 10_646 ?
Cs1 Cs1 5.471(16) 5_546 ?
Cs1 Cs1 5.471(16) 9_645 ?
Cs1 O1 3.28(3) 10_646 ?
Cs1 O1 2.98(3) 2_655 ?
Cs1 O2 2.79(3) 10_646 ?
Cs1 O7 3.086(18) 19_655 ?
Cs1 O8 3.45(3) 19_655 ?
Cs1 C14 3.62(3) 19_655 ?
I1 Cs1 3.670(7) . ?
N1 C6 1.3900 . ?
N1 C2 1.3900 . ?
C6 C5 1.3900 . ?
C6 C7 1.44(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 C1 1.60(4) . ?
O1 C1 1.25(5) . ?
Pb1 Cs1 4.715(7) 7_665 ?
Pb1 N1 2.511(10) . ?
Pb1 O2 2.49(3) . ?
Pb1 O3 2.466(19) . ?
Pb1 O5 2.65(2) . ?
Pb1 O6 2.46(2) . ?
Pb1 C8 2.85(3) . ?
Pb1 O8 2.67(2) 16_546 ?
O2 C1 1.22(5) . ?
Pb2 I1 3.263(2) . ?
Pb2 O3 2.71(2) . ?
Pb2 O4 2.629(18) . ?
Pb2 O5 2.569(19) 42_535 ?
Pb2 O7 2.454(17) 42_535 ?
Pb2 N2 2.49(8) 42_535 ?
O3 C7 1.31(3) . ?
O4 C7 1.20(3) . ?
O5 C8 1.27(4) . ?
O6 C8 1.23(4) . ?
O7 C14 1.23(3) . ?
C8 C9 1.47(3) . ?
O8 C14 1.20(4) . ?
C13 N2 1.3900 . ?
C13 C12 1.3900 . ?
C13 C14 1.51(3) . ?
N2 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?

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
C2 C1 Cs1 167(2) . 7_665 ?
O1 C1 Cs1 79(2) . 7_665 ?
O1 C1 C2 114(3) . . ?
O2 C1 Cs1 56(2) . 7_665 ?
O2 C1 C2 111(3) . . ?
O2 C1 O1 130(4) . . ?
C1 Cs1 Cs1 93.4(8) 10_646 5_546 ?
C1 Cs1 Cs1 47.0(8) 10_646 9_645 ?
C1 Cs1 I1 166.5(7) 10_646 . ?
C1 Cs1 O1 22.0(8) 10_646 10_646 ?
C1 Cs1 Pb1 46.2(7) 10_646 10_646 ?
C1 Cs1 O8 79.7(9) 10_646 19_655 ?
C1 Cs1 C14 98.9(8) 10_646 19_655 ?
Cs1 Cs1 Cs1 60.0 9_645 5_546 ?
I1 Cs1 Cs1 90.7(3) . 5_546 ?
I1 Cs1 Cs1 126.23(14) . 9_645 ?
I1 Cs1 Pb1 139.5(2) . 10_646 ?
O1 Cs1 C1 104.0(9) 2_655 10_646 ?
O1 Cs1 Cs1 86.4(6) 2_655 9_645 ?
O1 Cs1 Cs1 27.5(5) 10_646 9_645 ?
O1 Cs1 Cs1 30.6(6) 2_655 5_546 ?
O1 Cs1 Cs1 83.8(6) 10_646 5_546 ?
O1 Cs1 I1 85.9(6) 2_655 . ?
O1 Cs1 I1 146.9(5) 10_646 . ?
O1 Cs1 O1 104.1(11) 2_655 10_646 ?
O1 Cs1 Pb1 108.8(6) 2_655 10_646 ?
O1 Cs1 Pb1 67.5(5) 10_646 10_646 ?
O1 Cs1 O7 91.1(7) 2_655 19_655 ?
O1 Cs1 O8 99.9(8) 2_655 19_655 ?
O1 Cs1 O8 101.4(6) 10_646 19_655 ?
O1 Cs1 C14 120.3(7) 10_646 19_655 ?
O1 Cs1 C14 97.3(7) 2_655 19_655 ?
Pb1 Cs1 Cs1 93.00(14) 10_646 9_645 ?
Pb1 Cs1 Cs1 121.38(10) 10_646 5_546 ?
O2 Cs1 C1 21.3(9) 10_646 10_646 ?
O2 Cs1 Cs1 68.3(6) 10_646 9_645 ?
O2 Cs1 Cs1 109.4(7) 10_646 5_546 ?
O2 Cs1 I1 159.8(8) 10_646 . ?
O2 Cs1 O1 42.4(7) 10_646 10_646 ?
O2 Cs1 O1 110.5(9) 10_646 2_655 ?
O2 Cs1 Pb1 25.2(6) 10_646 10_646 ?
O2 Cs1 O7 97.1(7) 10_646 19_655 ?
O2 Cs1 O8 59.0(7) 10_646 19_655 ?
O2 Cs1 C14 78.0(7) 10_646 19_655 ?
O7 Cs1 C1 118.0(8) 19_655 10_646 ?
O7 Cs1 Cs1 120.9(5) 19_655 5_546 ?
O7 Cs1 Cs1 163.1(3) 19_655 9_645 ?
O7 Cs1 I1 70.2(3) 19_655 . ?
O7 Cs1 O1 139.4(7) 19_655 10_646 ?
O7 Cs1 Pb1 72.0(4) 19_655 10_646 ?
O7 Cs1 O8 38.3(5) 19_655 19_655 ?
O7 Cs1 C14 19.1(5) 19_655 19_655 ?
O8 Cs1 Cs1 126.8(6) 19_655 5_546 ?
O8 Cs1 Cs1 125.8(4) 19_655 9_645 ?
O8 Cs1 I1 107.9(5) 19_655 . ?
O8 Cs1 Pb1 33.9(4) 19_655 10_646 ?
O8 Cs1 C14 19.3(6) 19_655 19_655 ?
C14 Cs1 Cs1 127.6(5) 19_655 5_546 ?
C14 Cs1 Cs1 145.1(4) 19_655 9_645 ?
C14 Cs1 I1 88.7(4) 19_655 . ?
C14 Cs1 Pb1 52.8(4) 19_655 10_646 ?
Pb2 I1 Cs1 104.28(18) . . ?
C6 N1 C2 120.0 . . ?
C6 N1 Pb1 119.8(7) . . ?
C2 N1 Pb1 119.8(7) . . ?
N1 C6 C5 120.0 . . ?
N1 C6 C7 115.0(14) . . ?
C5 C6 C7 125.0(14) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
N1 C2 C1 115.0(18) . . ?
C3 C2 C1 124.9(18) . . ?
C3 C2 N1 120.0 . . ?
C1 O1 Cs1 79(2) . 7_665 ?
C1 O1 Cs1 141(3) . 2_654 ?
Cs1 O1 Cs1 121.9(10) 2_654 7_665 ?
N1 Pb1 Cs1 91.8(4) . 7_665 ?
N1 Pb1 O5 114.1(7) . . ?
N1 Pb1 C8 95.6(8) . . ?
N1 Pb1 O8 137.1(7) . 16_546 ?
O2 Pb1 Cs1 28.4(6) . 7_665 ?
O2 Pb1 N1 63.6(7) . . ?
O2 Pb1 O5 126.1(9) . . ?
O2 Pb1 C8 101.6(10) . . ?
O2 Pb1 O8 74.5(9) . 16_546 ?
O3 Pb1 Cs1 156.0(4) . 7_665 ?
O3 Pb1 N1 64.3(6) . . ?
O3 Pb1 O2 127.8(8) . . ?
O3 Pb1 O5 78.1(8) . . ?
O3 Pb1 C8 85.2(8) . . ?
O3 Pb1 O8 156.7(8) . 16_546 ?
O5 Pb1 Cs1 112.8(5) . 7_665 ?
O5 Pb1 C8 26.5(8) . . ?
O5 Pb1 O8 82.7(8) . 16_546 ?
O6 Pb1 Cs1 79.5(5) . 7_665 ?
O6 Pb1 N1 77.0(6) . . ?
O6 Pb1 O2 77.8(9) . . ?
O6 Pb1 O3 92.6(6) . . ?
O6 Pb1 O5 52.0(7) . . ?
O6 Pb1 C8 25.5(8) . . ?
O6 Pb1 O8 85.7(8) . 16_546 ?
C8 Pb1 Cs1 96.1(6) . 7_665 ?
O8 Pb1 Cs1 46.2(6) 16_546 7_665 ?
O8 Pb1 C8 83.4(9) 16_546 . ?
C1 O2 Cs1 103(3) . 7_665 ?
C1 O2 Pb1 129(3) . . ?
Pb1 O2 Cs1 126.4(11) . 7_665 ?
O3 Pb2 I1 153.0(4) . . ?
O4 Pb2 I1 153.9(5) . . ?
O4 Pb2 O3 48.5(6) . . ?
O5 Pb2 I1 89.2(6) 42_535 . ?
O5 Pb2 O3 117.4(7) 42_535 . ?
O5 Pb2 O4 76.0(7) 42_535 . ?
O7 Pb2 I1 87.9(5) 42_535 . ?
O7 Pb2 O3 79.3(7) 42_535 . ?
O7 Pb2 O4 84.4(6) 42_535 . ?
O7 Pb2 O5 127.3(7) 42_535 42_535 ?
O7 Pb2 N2 65(2) 42_535 42_535 ?
N2 Pb2 I1 81(2) 42_535 . ?
N2 Pb2 O3 113.8(18) 42_535 . ?
N2 Pb2 O4 73(2) 42_535 . ?
N2 Pb2 O5 63(2) 42_535 42_535 ?
Pb1 O3 Pb2 145.9(8) . . ?
C7 O3 Pb1 122.9(17) . . ?
C7 O3 Pb2 91.2(16) . . ?
C7 O4 Pb2 97.8(18) . . ?
Pb2 O5 Pb1 149.6(10) 19_655 . ?
C8 O5 Pb1 85.6(17) . . ?
C8 O5 Pb2 124(2) . 19_655 ?
C8 O6 Pb1 95.3(19) . . ?
O3 C7 C6 118(2) . . ?
O4 C7 C6 120(2) . . ?
O4 C7 O3 122(3) . . ?
Pb2 O7 Cs1 128.7(7) 19_655 42_535 ?
C14 O7 Cs1 105.9(16) . 42_535 ?
C14 O7 Pb2 124.6(17) . 19_655 ?
O5 C8 Pb1 67.9(17) . . ?
O5 C8 C9 115(3) . . ?
O6 C8 Pb1 59.1(16) . . ?
O6 C8 O5 127(3) . . ?
O6 C8 C9 118(3) . . ?
C9 C8 Pb1 177(2) . . ?
Pb1 O8 Cs1 100.0(8) 39_455 42_535 ?
C14 O8 Cs1 88(2) . 42_535 ?
C14 O8 Pb1 165(3) . 39_455 ?
N2 C13 C12 120.0 . . ?
N2 C13 C14 114.5(14) . . ?
C12 C13 C14 125.5(14) . . ?
C13 N2 Pb2 118.6(8) . 19_655 ?
C13 N2 C9 120.0 . . ?
C9 N2 Pb2 121.4(8) . 19_655 ?
N2 C9 C8 116.3(16) . . ?
C10 C9 C8 123.5(16) . . ?
C10 C9 N2 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
O7 C14 Cs1 55.0(14) . 42_535 ?
O7 C14 C13 117(2) . . ?
O8 C14 Cs1 72.4(19) . 42_535 ?
O8 C14 O7 127(3) . . ?
O8 C14 C13 116(2) . . ?
C13 C14 Cs1 170.2(15) . 42_535 ?

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
Cs1 O1 C1 Cs1 -128(4) 2_654 . . 7_665 ?
Cs1 O1 C1 C2 -179(3) 7_665 . . . ?
Cs1 O1 C1 C2 53(6) 2_654 . . . ?
Cs1 O1 C1 O2 -154(4) 2_654 . . . ?
Cs1 O1 C1 O2 -26(5) 7_665 . . . ?
Cs1 O2 C1 C2 -175(2) 7_665 . . . ?
Cs1 O2 C1 O1 31(6) 7_665 . . . ?
Cs1 O7 C14 O8 11(4) 42_535 . . . ?
Cs1 O7 C14 C13 -172.8(17) 42_535 . . . ?
Cs1 O8 C14 O7 -9(3) 42_535 . . . ?
Cs1 O8 C14 C13 174(2) 42_535 . . . ?
N1 C6 C5 C4 0.0 . . . . ?
N1 C6 C7 O3 3(3) . . . . ?
N1 C6 C7 O4 -172(2) . . . . ?
N1 C2 C1 Cs1 -17(11) . . . 7_665 ?
N1 C2 C1 O1 160(3) . . . . ?
N1 C2 C1 O2 2(4) . . . . ?
C6 N1 C2 C1 178(2) . . . . ?
C6 N1 C2 C3 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C6 C7 O3 -174(2) . . . . ?
C5 C6 C7 O4 11(4) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 -178(2) . . . . ?
C4 C3 C2 N1 0.0 . . . . ?
C3 C2 C1 Cs1 162(9) . . . 7_665 ?
C3 C2 C1 O1 -22(4) . . . . ?
C3 C2 C1 O2 -180(3) . . . . ?
C2 N1 C6 C5 0.0 . . . . ?
C2 N1 C6 C7 -177(2) . . . . ?
Pb1 N1 C6 C5 173.2(11) . . . . ?
Pb1 N1 C6 C7 -4.0(19) . . . . ?
Pb1 N1 C2 C1 5.3(19) . . . . ?
Pb1 N1 C2 C3 -173.2(11) . . . . ?
Pb1 O2 C1 Cs1 166(4) . . . 7_665 ?
Pb1 O2 C1 C2 -9(5) . . . . ?
Pb1 O2 C1 O1 -163(4) . . . . ?
Pb1 O3 C7 C6 -1(4) . . . . ?
Pb1 O3 C7 O4 174(2) . . . . ?
Pb1 O5 C8 O6 1(3) . . . . ?
Pb1 O5 C8 C9 -180(2) . . . . ?
Pb1 O6 C8 O5 -1(4) . . . . ?
Pb1 O6 C8 C9 180(2) . . . . ?
Pb1 O8 C14 Cs1 -123(9) 39_455 . . 42_535 ?
Pb1 O8 C14 O7 -133(8) 39_455 . . . ?
Pb1 O8 C14 C13 51(10) 39_455 . . . ?
Pb2 O3 C7 C6 178(2) . . . . ?
Pb2 O3 C7 O4 -7(3) . . . . ?
Pb2 O4 C7 C6 -177(2) . . . . ?
Pb2 O4 C7 O3 7(3) . . . . ?
Pb2 O5 C8 Pb1 -171(2) 19_655 . . . ?
Pb2 O5 C8 O6 -171(2) 19_655 . . . ?
Pb2 O5 C8 C9 9(4) 19_655 . . . ?
Pb2 O7 C14 Cs1 170(2) 19_655 . . 42_535 ?
Pb2 O7 C14 O8 -179(3) 19_655 . . . ?
Pb2 O7 C14 C13 -2(3) 19_655 . . . ?
Pb2 N2 C9 C8 -4(2) 19_655 . . . ?
Pb2 N2 C9 C10 -179.1(13) 19_655 . . . ?
O5 C8 C9 N2 -3(3) . . . . ?
O5 C8 C9 C10 172(2) . . . . ?
O6 C8 C9 N2 177(2) . . . . ?
O6 C8 C9 C10 -9(4) . . . . ?
C7 C6 C5 C4 177(2) . . . . ?
C8 C9 C10 C11 -175(2) . . . . ?
C13 N2 C9 C8 175(2) . . . . ?
C13 N2 C9 C10 0.0 . . . . ?
N2 C13 C12 C11 0.0 . . . . ?
N2 C13 C14 O7 3(3) . . . . ?
N2 C13 C14 O8 180(2) . . . . ?
N2 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C12 C13 N2 Pb2 179.2(13) . . . 19_655 ?
C12 C13 N2 C9 0.0 . . . . ?
C12 C13 C14 O7 -178.6(19) . . . . ?
C12 C13 C14 O8 -2(4) . . . . ?
C14 C13 N2 Pb2 -2.3(17) . . . 19_655 ?
C14 C13 N2 C9 178.5(19) . . . . ?
C14 C13 C12 C11 -178(2) . . . . ?

_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 2.418
_oxdiff_exptl_absorpt_empirical_full_min 0.769
