# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2357098'
loop_
_audit_author_name
_audit_author_address
'Jialin Zeng'
;Fujian Normal University
China
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2023-10-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Rb3[Pb2Br5(OOC(CH2)3COO)]
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C5 H6 Br5 O4 Pb2 Rb3'
_chemical_formula_sum            'C5 H6 Br5 O4 Pb2 Rb3'
_chemical_formula_weight         1200.44
_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 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 '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           44
_space_group_name_H-M_alt        'I m m 2'
_space_group_name_Hall           'I 2 -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z'
'-x, y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.9890(3)
_cell_length_b                   11.98510(10)
_cell_length_c                   8.00740(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2014.30(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7029
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      74.4470
_cell_measurement_theta_min      4.1970
_shelx_estimated_absorpt_T_max   0.077
_shelx_estimated_absorpt_T_min   0.022
_exptl_absorpt_coefficient_mu    52.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22996
_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    3.958
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9430
_diffrn_reflns_point_group_measured_fraction_full 0.861
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.972
_diffrn_reflns_theta_min         4.213
_diffrn_ambient_temperature      298.00
_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 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  63.00   0.50    0.09    --   45.77 -57.00 120.00   56
  2  ω    -19.00  29.00   0.50    0.09    --   45.77 -57.00 120.00   96
  3  ω    -24.00 123.00   0.50    0.09    --   45.77   0.00  60.00  294
  4  ω     55.00 113.00   0.50    0.09    --   45.77  77.00  60.00  116
  5  ω     20.00  46.00   0.50    0.09    --   45.77  77.00  60.00   52
  6  ω    -24.00  20.00   0.50    0.09    --   45.77 -19.00  30.00   88
  7  ω     42.00  98.00   0.50    0.35    --  108.67 -77.00 120.00  112
  8  ω     35.00  61.00   0.50    0.35    --  108.67 -61.00 -30.00   52
  9  ω     36.00 100.00   0.50    0.35    --  108.67 -77.00 -90.00  128
 10  ω     38.00  70.00   0.50    0.35    --  108.67 -61.00-150.00   64
 11  ω     37.00  62.00   0.50    0.35    --  108.67 -61.00-120.00   50
 12  ω     68.00 105.00   0.50    0.35    --  108.67 -95.00 -90.00   74
 13  ω     37.00  83.00   0.50    0.35    --  108.67 -95.00-150.00   92
 14  ω     70.00 111.00   0.50    0.35    --  108.67-125.00  90.00   82
 15  ω    128.00 176.00   0.50    0.35    --  108.67   0.00-120.00   96
 16  ω    119.00 177.00   0.50    0.35    --  108.67  30.00-180.00  116
 17  ω     92.00 118.00   0.50    0.35    --  108.67  30.00-180.00   52
 18  ω     30.00  89.00   0.50    0.35    --  108.67   0.00-120.00  118
 19  ω    -56.00 -31.00   0.50    0.35    -- -105.54  61.00-120.00   50
 20  ω    -66.00 -37.00   0.50    0.35    -- -105.54  61.00  60.00   58
 21  ω    -69.00 -37.00   0.50    0.35    -- -105.54  77.00  90.00   64
 22  ω    -87.00 -60.00   0.50    0.35    -- -105.54  77.00 150.00   54
 23  ω    -98.00 -44.00   0.50    0.35    -- -105.54 125.00 -30.00  108
 24  ω    -81.00 -34.00   0.50    0.35    -- -105.54 125.00  60.00   94
 25  ω    -78.00 -32.00   0.50    0.35    -- -105.54 143.00 111.99   92
 26  ω   -125.00 -83.00   0.50    0.35    -- -105.54 143.00 111.99   84
 27  ω   -111.00 -81.00   0.50    0.35    -- -105.54 125.00   0.00   60
 28  ω    -91.00 -28.00   0.50    0.09    --  -42.65 125.00-120.00  126
 29  ω    -87.00 -61.00   0.50    0.09    --  -42.65 125.00-180.00   52
 30  ω   -127.00 -82.00   0.50    0.35    -- -105.54 146.00-175.88   90
 31  ω    -71.00 -40.00   0.50    0.35    -- -105.54 146.00-175.88   62
 32  ω   -116.00 -86.00   0.50    0.35    -- -105.54 -45.00 -30.00   60
 33  ω   -177.00 -87.00   0.50    0.35    -- -105.54 -45.00 -60.00  180
 34  ω   -177.00-124.00   0.50    0.35    -- -105.54 -45.00 -30.00  106
 35  ω   -150.00 -94.00   0.50    0.35    -- -105.54 -61.00  60.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0564213000
_diffrn_orient_matrix_UB_12      0.0750120000
_diffrn_orient_matrix_UB_13      -0.0505493000
_diffrn_orient_matrix_UB_21      -0.0411425000
_diffrn_orient_matrix_UB_22      0.1043466000
_diffrn_orient_matrix_UB_23      0.0311214000
_diffrn_orient_matrix_UB_31      0.0225510000
_diffrn_orient_matrix_UB_32      0.0029598000
_diffrn_orient_matrix_UB_33      0.1830500000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.582
_reflns_Friedel_fraction_full    0.700
_reflns_Friedel_fraction_max     0.669
_reflns_number_gt                1850
_reflns_number_total             1875
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.235
_refine_ls_abs_structure_details 
;
 Flack x determined using 658 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(11)
_refine_ls_extinction_coef       0.00031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1875
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+13.2697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0821
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b)
;
_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 0.35893(2) 0.25160(3) 0.31018(16) 0.0241(2) Uani 1 1 d . . . . .
Rb1 Rb 0.500000 0.500000 0.3960(3) 0.0285(5) Uani 1 4 d S T P . .
Rb2 Rb 0.500000 0.000000 0.5215(4) 0.0359(6) Uani 1 4 d S T P . .
Rb3 Rb 0.31151(13) 0.000000 0.7167(4) 0.0666(8) Uani 1 2 d S T P . .
Rb4 Rb 0.31014(10) 0.500000 0.7193(3) 0.0485(5) Uani 1 2 d S T P . .
Br1 Br 0.35755(9) 0.500000 0.1758(4) 0.0414(5) Uani 1 2 d S T P . .
Br2 Br 0.23558(7) 0.26759(14) 0.4736(2) 0.0447(4) Uani 1 1 d . . . . .
Br3 Br 0.34955(11) 0.000000 0.2662(5) 0.0626(10) Uani 1 2 d S T P . .
Br4 Br 0.500000 0.21964(18) 0.2375(3) 0.0329(4) Uani 1 2 d S T P . .
O1 O 0.3993(4) 0.1722(7) 0.5889(14) 0.038(2) Uani 1 1 d . . . . .
O2 O 0.4047(4) 0.3536(7) 0.5583(11) 0.0310(17) Uani 1 1 d . . . . .
C1 C 0.4131(6) 0.2681(10) 0.6420(18) 0.029(3) Uani 1 1 d . . . . .
C2 C 0.500000 0.3454(12) 0.837(2) 0.034(4) Uani 1 2 d S T P . .
H2A H 0.500000 0.380675 0.946138 0.040 Uiso 1 2 calc R U P . .
H2B H 0.500000 0.404044 0.753722 0.040 Uiso 1 2 calc R U P . .
C3 C 0.4395(6) 0.2777(15) 0.819(3) 0.051(4) Uani 1 1 d . . . . .
H3A H 0.407014 0.310761 0.889133 0.061 Uiso 1 1 calc R U . . .
H3B H 0.447597 0.203037 0.860510 0.061 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 Br1 3.1657(11) . ?
Pb1 Br2 2.9074(16) . ?
Pb1 Br3 3.0423(6) . ?
Pb1 Br4 3.0417(7) . ?
Pb1 O1 2.570(11) . ?
Pb1 O2 2.523(9) . ?
Rb1 Rb1 0.000(5) 4_655 ?
Rb1 Rb1 0.000(5) 3_565 ?
Rb1 Rb1 0.000(5) 2_665 ?
Rb1 Br1 3.471(2) . ?
Rb1 Br1 3.471(2) 2_665 ?
Rb1 Br4 3.592(2) 4_655 ?
Rb1 Br4 3.592(2) . ?
Rb1 Br4 3.592(2) 2_665 ?
Rb1 O2 2.961(8) 3_565 ?
Rb1 O2 2.961(8) . ?
Rb1 O2 2.961(8) 2_665 ?
Rb1 O2 2.961(8) 4_655 ?
Rb2 Rb2 0.000(6) 4_655 ?
Rb2 Rb2 0.000(6) 2_655 ?
Rb2 Rb2 0.000(6) 3 ?
Rb2 Br3 3.762(3) 2_655 ?
Rb2 Br3 3.762(3) . ?
Rb2 Br4 3.478(3) 4_655 ?
Rb2 Br4 3.478(3) . ?
Rb2 Br4 3.479(3) 2_655 ?
Rb2 O1 3.003(9) 2_655 ?
Rb2 O1 3.003(9) . ?
Rb2 O1 3.003(9) 4_655 ?
Rb2 O1 3.003(9) 3 ?
Rb3 Br1 3.564(3) 6 ?
Rb3 Br2 4.076(3) . ?
Rb3 Br2 3.601(3) 8_545 ?
Rb3 Br2 4.076(3) 3 ?
Rb3 Br2 3.601(3) 6 ?
Rb3 Br3 3.695(5) . ?
Rb3 O1 2.950(9) 3 ?
Rb3 O1 2.950(9) . ?
Rb4 Rb4 0.000(5) 3_565 ?
Rb4 Br1 3.789(4) 1_556 ?
Rb4 Br2 3.919(2) 6 ?
Rb4 Br2 3.752(2) . ?
Rb4 Br2 3.919(2) 8 ?
Rb4 Br2 3.752(2) 3_565 ?
Rb4 Br3 3.373(3) 6 ?
Rb4 O2 2.946(8) 3_565 ?
Rb4 O2 2.946(8) . ?
Br4 Br4 0.000(6) 4_655 ?
O1 C1 1.260(15) . ?
O2 C1 1.237(15) . ?
C1 C3 1.52(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.513(16) 4_655 ?
C2 C3 1.513(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 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
Br2 Pb1 Br1 94.75(5) . . ?
Br2 Pb1 Br3 93.43(7) . . ?
Br2 Pb1 Br4 163.99(7) . . ?
Br3 Pb1 Br1 153.15(10) . . ?
Br4 Pb1 Br1 93.57(6) . . ?
Br4 Pb1 Br3 85.18(6) . . ?
O1 Pb1 Br1 130.3(2) . . ?
O1 Pb1 Br2 85.8(2) . . ?
O1 Pb1 Br3 75.8(2) . . ?
O1 Pb1 Br4 78.4(2) . . ?
O2 Pb1 Br1 79.36(19) . . ?
O2 Pb1 Br2 87.28(19) . . ?
O2 Pb1 Br3 126.6(2) . . ?
O2 Pb1 Br4 80.85(19) . . ?
O2 Pb1 O1 51.0(3) . . ?
Rb1 Rb1 Rb1 0(10) 3_565 2_665 ?
Rb1 Rb1 Rb1 0(10) 4_655 3_565 ?
Rb1 Rb1 Rb1 0(10) 4_655 2_665 ?
Rb1 Rb1 Br1 0(10) 4_655 . ?
Rb1 Rb1 Br1 0(10) 3_565 2_665 ?
Rb1 Rb1 Br1 0(10) 2_665 2_665 ?
Rb1 Rb1 Br1 0(10) 4_655 2_665 ?
Rb1 Rb1 Br1 0(10) 2_665 . ?
Rb1 Rb1 Br1 0(10) 3_565 . ?
Rb1 Rb1 Br4 0(10) 4_655 2_665 ?
Rb1 Rb1 Br4 0(10) 2_665 2_665 ?
Rb1 Rb1 Br4 0(10) 3_565 . ?
Rb1 Rb1 Br4 0(10) 2_665 . ?
Rb1 Rb1 Br4 0(10) 4_655 4_655 ?
Rb1 Rb1 Br4 0(10) 3_565 2_665 ?
Rb1 Rb1 Br4 0(10) 3_565 4_655 ?
Rb1 Rb1 Br4 0(10) 4_655 . ?
Rb1 Rb1 Br4 0(10) 2_665 4_655 ?
Rb1 Rb1 O2 0(10) 4_655 2_665 ?
Rb1 Rb1 O2 0(10) 2_665 . ?
Rb1 Rb1 O2 0(10) 4_655 3_565 ?
Rb1 Rb1 O2 0(10) 3_565 3_565 ?
Rb1 Rb1 O2 0(10) 2_665 3_565 ?
Rb1 Rb1 O2 0(10) 2_665 4_655 ?
Rb1 Rb1 O2 0(10) 3_565 2_665 ?
Rb1 Rb1 O2 0(10) 3_565 . ?
Rb1 Rb1 O2 0(10) 2_665 2_665 ?
Rb1 Rb1 O2 0(10) 4_655 . ?
Rb1 Rb1 O2 0(10) 3_565 4_655 ?
Rb1 Rb1 O2 0(10) 4_655 4_655 ?
Br1 Rb1 Br1 118.95(10) 2_665 . ?
Br1 Rb1 Br4 79.66(3) 2_665 4_655 ?
Br1 Rb1 Br4 79.66(3) 2_665 2_665 ?
Br1 Rb1 Br4 79.66(3) . 2_665 ?
Br1 Rb1 Br4 79.66(3) 2_665 . ?
Br1 Rb1 Br4 79.66(3) . 4_655 ?
Br1 Rb1 Br4 79.66(3) . . ?
Br4 Rb1 Br4 0.00(7) . 4_655 ?
Br4 Rb1 Br4 138.63(9) 2_665 4_655 ?
Br4 Rb1 Br4 138.63(9) 2_665 . ?
O2 Rb1 Br1 143.59(16) 2_665 . ?
O2 Rb1 Br1 68.97(17) . . ?
O2 Rb1 Br1 143.59(16) 3_565 2_665 ?
O2 Rb1 Br1 68.97(17) 4_655 2_665 ?
O2 Rb1 Br1 143.59(16) . 2_665 ?
O2 Rb1 Br1 68.97(17) 3_565 . ?
O2 Rb1 Br1 68.97(17) 2_665 2_665 ?
O2 Rb1 Br1 143.59(16) 4_655 . ?
O2 Rb1 Br4 66.47(16) 4_655 . ?
O2 Rb1 Br4 135.18(16) 4_655 2_665 ?
O2 Rb1 Br4 135.18(16) 3_565 . ?
O2 Rb1 Br4 135.18(16) 3_565 4_655 ?
O2 Rb1 Br4 135.18(16) . 2_665 ?
O2 Rb1 Br4 66.47(16) 2_665 2_665 ?
O2 Rb1 Br4 66.47(16) . . ?
O2 Rb1 Br4 66.47(16) 3_565 2_665 ?
O2 Rb1 Br4 135.18(16) 2_665 . ?
O2 Rb1 Br4 135.18(16) 2_665 4_655 ?
O2 Rb1 Br4 66.47(16) . 4_655 ?
O2 Rb1 Br4 66.47(16) 4_655 4_655 ?
O2 Rb1 O2 72.7(3) 3_565 . ?
O2 Rb1 O2 72.7(3) 2_665 4_655 ?
O2 Rb1 O2 127.9(3) 3_565 4_655 ?
O2 Rb1 O2 85.0(3) 2_665 3_565 ?
O2 Rb1 O2 85.0(3) 4_655 . ?
O2 Rb1 O2 127.9(3) 2_665 . ?
Rb2 Rb2 Rb2 0(10) 4_655 2_655 ?
Rb2 Rb2 Rb2 0(10) 3 2_655 ?
Rb2 Rb2 Rb2 0(10) 4_655 3 ?
Rb2 Rb2 Br3 0(10) 2_655 . ?
Rb2 Rb2 Br3 0(10) 2_655 2_655 ?
Rb2 Rb2 Br3 0(10) 4_655 2_655 ?
Rb2 Rb2 Br3 0(10) 4_655 . ?
Rb2 Rb2 Br3 0(10) 3 . ?
Rb2 Rb2 Br3 0(10) 3 2_655 ?
Rb2 Rb2 Br4 0(10) 4_655 4_655 ?
Rb2 Rb2 Br4 0(10) 2_655 4_655 ?
Rb2 Rb2 Br4 0(10) 4_655 . ?
Rb2 Rb2 Br4 0(10) 2_655 . ?
Rb2 Rb2 Br4 0(10) 4_655 2_655 ?
Rb2 Rb2 Br4 0(10) 2_655 2_655 ?
Rb2 Rb2 Br4 0(10) 3 4_655 ?
Rb2 Rb2 Br4 0(10) 3 . ?
Rb2 Rb2 Br4 0(10) 3 2_655 ?
Rb2 Rb2 O1 0(10) 4_655 . ?
Rb2 Rb2 O1 0(10) 2_655 4_655 ?
Rb2 Rb2 O1 0(10) 3 . ?
Rb2 Rb2 O1 0(10) 2_655 3 ?
Rb2 Rb2 O1 0(10) 4_655 3 ?
Rb2 Rb2 O1 0(10) 4_655 2_655 ?
Rb2 Rb2 O1 0(10) 2_655 . ?
Rb2 Rb2 O1 0(10) 2_655 2_655 ?
Rb2 Rb2 O1 0(10) 4_655 4_655 ?
Rb2 Rb2 O1 0(10) 3 3 ?
Rb2 Rb2 O1 0(10) 3 2_655 ?
Rb2 Rb2 O1 0(10) 3 4_655 ?
Br3 Rb2 Br3 114.16(13) . 2_655 ?
Br4 Rb2 Br3 69.19(5) . 2_655 ?
Br4 Rb2 Br3 69.19(5) 2_655 . ?
Br4 Rb2 Br3 69.19(5) . . ?
Br4 Rb2 Br3 69.19(5) 2_655 2_655 ?
Br4 Rb2 Br3 69.19(5) 4_655 2_655 ?
Br4 Rb2 Br3 69.19(5) 4_655 . ?
Br4 Rb2 Br4 98.36(10) 4_655 2_655 ?
Br4 Rb2 Br4 98.36(10) . 2_655 ?
Br4 Rb2 Br4 0.00(5) 4_655 . ?
O1 Rb2 Br3 133.51(18) 4_655 . ?
O1 Rb2 Br3 133.51(18) . 2_655 ?
O1 Rb2 Br3 133.51(18) 2_655 . ?
O1 Rb2 Br3 60.4(2) . . ?
O1 Rb2 Br3 133.51(18) 3 2_655 ?
O1 Rb2 Br3 60.4(2) 4_655 2_655 ?
O1 Rb2 Br3 60.4(2) 2_655 2_655 ?
O1 Rb2 Br3 60.4(2) 3 . ?
O1 Rb2 Br4 129.6(2) 4_655 2_655 ?
O1 Rb2 Br4 129.6(2) . 2_655 ?
O1 Rb2 Br4 66.26(19) 3 2_655 ?
O1 Rb2 Br4 129.6(2) 2_655 4_655 ?
O1 Rb2 Br4 66.26(19) 4_655 4_655 ?
O1 Rb2 Br4 129.6(2) 3 4_655 ?
O1 Rb2 Br4 66.26(19) 2_655 2_655 ?
O1 Rb2 Br4 129.6(2) 2_655 . ?
O1 Rb2 Br4 129.6(2) 3 . ?
O1 Rb2 Br4 66.26(19) . 4_655 ?
O1 Rb2 Br4 66.26(19) . . ?
O1 Rb2 Br4 66.26(19) 4_655 . ?
O1 Rb2 O1 89.5(4) 4_655 . ?
O1 Rb2 O1 89.5(4) 3 2_655 ?
O1 Rb2 O1 159.3(4) 4_655 3 ?
O1 Rb2 O1 159.3(4) 2_655 . ?
O1 Rb2 O1 86.8(3) 3 . ?
O1 Rb2 O1 86.8(3) 4_655 2_655 ?
Rb2 Rb3 Rb2 0.00(8) 3 4_655 ?
Rb2 Rb3 Rb2 0.00(8) 4_655 2_655 ?
Rb2 Rb3 Rb2 0.00(8) 3 . ?
Rb2 Rb3 Rb2 0.00(8) 4_655 . ?
Rb2 Rb3 Rb2 0.00(8) 3 2_655 ?
Rb2 Rb3 Rb2 0.00(8) . 2_655 ?
Br1 Rb3 Rb2 153.17(13) 6 4_655 ?
Br1 Rb3 Rb2 153.17(13) 6 3 ?
Br1 Rb3 Rb2 153.17(13) 6 2_655 ?
Br1 Rb3 Rb2 153.17(13) 6 . ?
Br1 Rb3 Br2 77.24(6) 6 8_545 ?
Br1 Rb3 Br2 64.33(6) 6 3 ?
Br1 Rb3 Br2 77.24(6) 6 6 ?
Br1 Rb3 Br2 64.33(6) 6 . ?
Br1 Rb3 Br3 97.21(11) 6 . ?
Br2 Rb3 Rb2 117.72(6) 8_545 3 ?
Br2 Rb3 Rb2 100.85(6) . 2_655 ?
Br2 Rb3 Rb2 100.85(6) . . ?
Br2 Rb3 Rb2 117.72(6) 6 . ?
Br2 Rb3 Rb2 117.72(6) 6 3 ?
Br2 Rb3 Rb2 100.84(6) 3 3 ?
Br2 Rb3 Rb2 100.84(6) 3 2_655 ?
Br2 Rb3 Rb2 100.84(6) 3 4_655 ?
Br2 Rb3 Rb2 117.72(6) 6 4_655 ?
Br2 Rb3 Rb2 100.85(6) . 3 ?
Br2 Rb3 Rb2 100.84(6) 3 . ?
Br2 Rb3 Rb2 117.72(6) 6 2_655 ?
Br2 Rb3 Rb2 117.72(6) 8_545 2_655 ?
Br2 Rb3 Rb2 117.72(6) 8_545 . ?
Br2 Rb3 Rb2 100.85(6) . 4_655 ?
Br2 Rb3 Rb2 117.72(6) 8_545 4_655 ?
Br2 Rb3 Br2 101.34(9) 6 8_545 ?
Br2 Rb3 Br2 140.72(7) 6 3 ?
Br2 Rb3 Br2 63.697(19) 8_545 3 ?
Br2 Rb3 Br2 140.72(7) 8_545 . ?
Br2 Rb3 Br2 103.78(10) . 3 ?
Br2 Rb3 Br2 63.697(19) 6 . ?
Br2 Rb3 Br3 128.11(6) 8_545 . ?
Br2 Rb3 Br3 128.11(6) 6 . ?
Br3 Rb3 Rb2 55.96(6) . 2_655 ?
Br3 Rb3 Rb2 55.96(6) . 4_655 ?
Br3 Rb3 Rb2 55.96(6) . . ?
Br3 Rb3 Rb2 55.96(6) . 3 ?
Br3 Rb3 Br2 67.56(6) . . ?
Br3 Rb3 Br2 67.56(6) . 3 ?
O1 Rb3 Rb2 44.89(17) 3 3 ?
O1 Rb3 Rb2 44.89(17) . 3 ?
O1 Rb3 Rb2 44.89(17) 3 4_655 ?
O1 Rb3 Rb2 44.89(17) . 2_655 ?
O1 Rb3 Rb2 44.89(17) . 4_655 ?
O1 Rb3 Rb2 44.89(17) 3 . ?
O1 Rb3 Rb2 44.89(17) 3 2_655 ?
O1 Rb3 Rb2 44.89(17) . . ?
O1 Rb3 Br1 126.2(2) 3 6 ?
O1 Rb3 Br1 126.2(2) . 6 ?
O1 Rb3 Br2 129.0(2) 3 . ?
O1 Rb3 Br2 155.6(2) 3 6 ?
O1 Rb3 Br2 129.0(2) . 3 ?
O1 Rb3 Br2 80.14(19) . 6 ?
O1 Rb3 Br2 61.84(19) . . ?
O1 Rb3 Br2 80.14(19) 3 8_545 ?
O1 Rb3 Br2 61.84(19) 3 3 ?
O1 Rb3 Br2 155.6(2) . 8_545 ?
O1 Rb3 Br3 61.7(2) 3 . ?
O1 Rb3 Br3 61.7(2) . . ?
O1 Rb3 O1 88.8(3) 3 . ?
Pb1 Rb4 Rb1 54.42(3) 3_565 4_655 ?
Pb1 Rb4 Rb3 136.77(3) 3_565 6 ?
Rb3 Rb4 Rb1 155.67(7) 6 4_655 ?
Rb4 Rb4 Pb1 0(10) 3_565 3_565 ?
Rb4 Rb4 Rb1 0(10) 3_565 4_655 ?
Rb4 Rb4 Rb3 0(10) 3_565 6 ?
Rb4 Rb4 Br1 0(10) 3_565 1_556 ?
Rb4 Rb4 Br2 0(10) 3_565 3_565 ?
Rb4 Rb4 Br2 0(10) 3_565 6 ?
Rb4 Rb4 Br2 0(10) 3_565 8 ?
Rb4 Rb4 Br2 0(10) 3_565 . ?
Rb4 Rb4 Br3 0(10) 3_565 6 ?
Rb4 Rb4 O2 0(10) 3_565 . ?
Rb4 Rb4 O2 0(10) 3_565 3_565 ?
Br1 Rb4 Pb1 129.53(4) 1_556 3_565 ?
Br1 Rb4 Rb1 107.78(6) 1_556 4_655 ?
Br1 Rb4 Rb3 47.89(4) 1_556 6 ?
Br1 Rb4 Br2 64.08(5) 1_556 8 ?
Br1 Rb4 Br2 64.08(5) 1_556 6 ?
Br2 Rb4 Pb1 83.90(3) 8 3_565 ?
Br2 Rb4 Pb1 101.68(6) . 3_565 ?
Br2 Rb4 Pb1 165.07(6) 6 3_565 ?
Br2 Rb4 Pb1 39.61(3) 3_565 3_565 ?
Br2 Rb4 Rb1 119.24(4) 6 4_655 ?
Br2 Rb4 Rb1 119.24(4) 8 4_655 ?
Br2 Rb4 Rb1 93.68(5) 3_565 4_655 ?
Br2 Rb4 Rb1 93.68(5) . 4_655 ?
Br2 Rb4 Rb3 102.49(5) 3_565 6 ?
Br2 Rb4 Rb3 102.49(5) . 6 ?
Br2 Rb4 Rb3 55.27(4) 6 6 ?
Br2 Rb4 Rb3 55.27(4) 8 6 ?
Br2 Rb4 Br1 127.98(5) . 1_556 ?
Br2 Rb4 Br1 127.98(5) 3_565 1_556 ?
Br2 Rb4 Br2 141.08(6) 3_565 6 ?
Br2 Rb4 Br2 141.08(6) . 8 ?
Br2 Rb4 Br2 64.069(14) . 6 ?
Br2 Rb4 Br2 64.070(14) 3_565 8 ?
Br2 Rb4 Br2 109.86(8) 8 6 ?
Br2 Rb4 Br2 95.88(8) 3_565 . ?
Br3 Rb4 Pb1 107.71(7) 6 3_565 ?
Br3 Rb4 Rb1 153.38(12) 6 4_655 ?
Br3 Rb4 Rb3 50.95(9) 6 6 ?
Br3 Rb4 Br1 98.84(10) 6 1_556 ?
Br3 Rb4 Br2 69.14(6) 6 . ?
Br3 Rb4 Br2 72.47(5) 6 6 ?
Br3 Rb4 Br2 72.47(5) 6 8 ?
Br3 Rb4 Br2 69.14(6) 6 3_565 ?
O2 Rb4 Pb1 85.58(17) . 3_565 ?
O2 Rb4 Pb1 30.96(17) 3_565 3_565 ?
O2 Rb4 Rb1 36.55(16) 3_565 4_655 ?
O2 Rb4 Rb1 36.55(16) . 4_655 ?
O2 Rb4 Rb3 137.05(17) 3_565 6 ?
O2 Rb4 Rb3 137.05(17) . 6 ?
O2 Rb4 Br1 104.19(18) 3_565 1_556 ?
O2 Rb4 Br1 104.19(18) . 1_556 ?
O2 Rb4 Br2 67.01(17) 3_565 3_565 ?
O2 Rb4 Br2 151.62(18) 3_565 6 ?
O2 Rb4 Br2 84.55(16) . 6 ?
O2 Rb4 Br2 119.59(19) 3_565 . ?
O2 Rb4 Br2 67.01(17) . . ?
O2 Rb4 Br2 151.62(18) . 8 ?
O2 Rb4 Br2 84.55(16) 3_565 8 ?
O2 Rb4 Br2 119.59(19) . 3_565 ?
O2 Rb4 Br3 135.91(18) . 6 ?
O2 Rb4 Br3 135.91(18) 3_565 6 ?
O2 Rb4 O2 73.1(3) . 3_565 ?
Pb1 Br1 Pb1 140.25(11) 3_565 . ?
Pb1 Br1 Rb1 79.60(4) . 2_665 ?
Pb1 Br1 Rb1 79.60(4) 3_565 2_665 ?
Pb1 Br1 Rb1 79.60(4) . . ?
Pb1 Br1 Rb1 79.60(4) . 3_565 ?
Pb1 Br1 Rb1 79.60(4) . 4_655 ?
Pb1 Br1 Rb1 79.60(4) 3_565 . ?
Pb1 Br1 Rb1 79.60(4) 3_565 3_565 ?
Pb1 Br1 Rb1 79.60(4) 3_565 4_655 ?
Pb1 Br1 Rb3 88.73(5) 3_565 6_554 ?
Pb1 Br1 Rb3 88.73(5) . 6_554 ?
Pb1 Br1 Rb4 109.29(5) . 1_554 ?
Pb1 Br1 Rb4 109.29(5) 3_565 1_554 ?
Rb1 Br1 Rb1 0.00(8) 2_665 4_655 ?
Rb1 Br1 Rb1 0.00(8) . 4_655 ?
Rb1 Br1 Rb1 0.00(8) . 2_665 ?
Rb1 Br1 Rb1 0.00(8) . 3_565 ?
Rb1 Br1 Rb1 0.00(8) 2_665 3_565 ?
Rb1 Br1 Rb1 0.00(8) 3_565 4_655 ?
Rb1 Br1 Rb3 144.21(11) 4_655 6_554 ?
Rb1 Br1 Rb3 144.21(11) 2_665 6_554 ?
Rb1 Br1 Rb3 144.21(11) . 6_554 ?
Rb1 Br1 Rb3 144.21(11) 3_565 6_554 ?
Rb1 Br1 Rb4 135.75(8) . 1_554 ?
Rb1 Br1 Rb4 135.75(8) 2_665 1_554 ?
Rb1 Br1 Rb4 135.75(8) 3_565 1_554 ?
Rb1 Br1 Rb4 135.75(8) 4_655 1_554 ?
Rb3 Br1 Rb4 80.04(8) 6_554 1_554 ?
Pb1 Br2 Rb3 92.19(7) . 6_554 ?
Pb1 Br2 Rb3 79.34(5) . . ?
Pb1 Br2 Rb4 85.99(5) . 6_554 ?
Pb1 Br2 Rb4 85.04(5) . . ?
Pb1 Br2 Rb4 85.04(5) . 3_565 ?
Rb3 Br2 Rb3 171.39(8) 6_554 . ?
Rb3 Br2 Rb4 80.78(5) 6_554 3_565 ?
Rb3 Br2 Rb4 105.60(7) 6_554 6_554 ?
Rb3 Br2 Rb4 80.78(5) 6_554 . ?
Rb4 Br2 Rb3 72.54(5) 6_554 . ?
Rb4 Br2 Rb3 99.83(7) . . ?
Rb4 Br2 Rb3 99.83(7) 3_565 . ?
Rb4 Br2 Rb4 0.00(7) 3_565 . ?
Rb4 Br2 Rb4 169.20(5) 3_565 6_554 ?
Rb4 Br2 Rb4 169.20(5) . 6_554 ?
Pb1 Br3 Pb1 164.75(13) . 3 ?
Pb1 Br3 Rb2 83.26(5) . 3 ?
Pb1 Br3 Rb2 83.26(5) . . ?
Pb1 Br3 Rb2 83.26(5) 3 . ?
Pb1 Br3 Rb2 83.26(5) 3 4_655 ?
Pb1 Br3 Rb2 83.26(5) 3 3 ?
Pb1 Br3 Rb2 83.26(5) 3 2_655 ?
Pb1 Br3 Rb2 83.26(5) . 4_655 ?
Pb1 Br3 Rb2 83.26(5) . 2_655 ?
Pb1 Br3 Rb3 84.31(8) 3 . ?
Pb1 Br3 Rb3 84.31(8) . . ?
Pb1 Br3 Rb4 94.43(4) 3 6_554 ?
Pb1 Br3 Rb4 94.43(4) . 6_554 ?
Rb2 Br3 Rb2 0.00(8) . 2_655 ?
Rb2 Br3 Rb2 0.00(8) 2_655 4_655 ?
Rb2 Br3 Rb2 0.00(8) . 4_655 ?
Rb2 Br3 Rb2 0.00(8) 2_655 3 ?
Rb2 Br3 Rb2 0.00(8) 3 4_655 ?
Rb2 Br3 Rb2 0.00(8) . 3 ?
Rb3 Br3 Rb2 69.56(8) . 4_655 ?
Rb3 Br3 Rb2 69.56(8) . 3 ?
Rb3 Br3 Rb2 69.56(8) . . ?
Rb3 Br3 Rb2 69.56(8) . 2_655 ?
Rb4 Br3 Rb2 153.47(14) 6_554 . ?
Rb4 Br3 Rb2 153.47(14) 6_554 4_655 ?
Rb4 Br3 Rb2 153.47(14) 6_554 3 ?
Rb4 Br3 Rb2 153.47(14) 6_554 2_655 ?
Rb4 Br3 Rb3 83.91(9) 6_554 . ?
Pb1 Br4 Pb1 153.53(9) 4_655 . ?
Pb1 Br4 Rb1 79.32(4) 4_655 3_565 ?
Pb1 Br4 Rb1 79.32(4) 4_655 . ?
Pb1 Br4 Rb1 79.32(4) . 4_655 ?
Pb1 Br4 Rb1 79.32(4) 4_655 4_655 ?
Pb1 Br4 Rb1 79.32(4) . 2_665 ?
Pb1 Br4 Rb1 79.32(4) . 3_565 ?
Pb1 Br4 Rb1 79.32(4) . . ?
Pb1 Br4 Rb1 79.32(4) 4_655 2_665 ?
Pb1 Br4 Rb2 88.30(4) 4_655 2_655 ?
Pb1 Br4 Rb2 88.30(4) 4_655 . ?
Pb1 Br4 Rb2 88.30(4) . . ?
Pb1 Br4 Rb2 88.30(4) . 3 ?
Pb1 Br4 Rb2 88.30(4) 4_655 3 ?
Pb1 Br4 Rb2 88.30(4) . 4_655 ?
Pb1 Br4 Rb2 88.30(4) 4_655 4_655 ?
Pb1 Br4 Rb2 88.30(4) . 2_655 ?
Rb1 Br4 Rb1 0.00(8) . 4_655 ?
Rb1 Br4 Rb1 0.00(8) 4_655 2_665 ?
Rb1 Br4 Rb1 0.00(8) 3_565 2_665 ?
Rb1 Br4 Rb1 0.00(8) . 2_665 ?
Rb1 Br4 Rb1 0.00(8) 4_655 3_565 ?
Rb1 Br4 Rb1 0.00(8) . 3_565 ?
Rb2 Br4 Rb1 118.49(7) 2_655 . ?
Rb2 Br4 Rb1 118.49(7) . . ?
Rb2 Br4 Rb1 118.49(7) 4_655 2_665 ?
Rb2 Br4 Rb1 118.49(7) 2_655 2_665 ?
Rb2 Br4 Rb1 118.49(7) 3 4_655 ?
Rb2 Br4 Rb1 118.49(7) 4_655 4_655 ?
Rb2 Br4 Rb1 118.49(7) 4_655 3_565 ?
Rb2 Br4 Rb1 118.49(7) 3 2_665 ?
Rb2 Br4 Rb1 118.49(7) . 2_665 ?
Rb2 Br4 Rb1 118.49(7) 2_655 4_655 ?
Rb2 Br4 Rb1 118.49(7) 3 3_565 ?
Rb2 Br4 Rb1 118.49(7) . 4_655 ?
Rb2 Br4 Rb1 118.49(7) 3 . ?
Rb2 Br4 Rb1 118.49(7) 2_655 3_565 ?
Rb2 Br4 Rb1 118.49(7) . 3_565 ?
Rb2 Br4 Rb1 118.49(7) 4_655 . ?
Rb2 Br4 Rb2 0.00(8) 4_655 3 ?
Rb2 Br4 Rb2 0.00(8) 4_655 . ?
Rb2 Br4 Rb2 0.00(8) 2_655 . ?
Rb2 Br4 Rb2 0.00(8) 4_655 2_655 ?
Rb2 Br4 Rb2 0.00(8) 3 . ?
Rb2 Br4 Rb2 0.00(8) 3 2_655 ?
Br4 Br4 Pb1 0(10) 4_655 4_655 ?
Br4 Br4 Pb1 0(10) 4_655 . ?
Br4 Br4 Rb1 0(10) 4_655 2_665 ?
Br4 Br4 Rb1 0(10) 4_655 . ?
Br4 Br4 Rb1 0(10) 4_655 4_655 ?
Br4 Br4 Rb1 0(10) 4_655 3_565 ?
Br4 Br4 Rb2 0(10) 4_655 3 ?
Br4 Br4 Rb2 0(10) 4_655 2_655 ?
Br4 Br4 Rb2 0(10) 4_655 . ?
Br4 Br4 Rb2 0(10) 4_655 4_655 ?
Pb1 O1 Rb2 109.3(4) . . ?
Pb1 O1 Rb2 109.3(4) . 4_655 ?
Pb1 O1 Rb2 109.3(4) . 3 ?
Pb1 O1 Rb2 109.3(4) . 2_655 ?
Pb1 O1 Rb3 110.8(4) . . ?
Rb2 O1 Rb2 0.00(11) 4_655 . ?
Rb2 O1 Rb2 0.00(11) . 2_655 ?
Rb2 O1 Rb2 0.00(11) 4_655 2_655 ?
Rb2 O1 Rb2 0.00(11) 4_655 3 ?
Rb2 O1 Rb2 0.00(11) . 3 ?
Rb2 O1 Rb2 0.00(11) 2_655 3 ?
Rb3 O1 Rb2 91.2(2) . . ?
Rb3 O1 Rb2 91.2(2) . 3 ?
Rb3 O1 Rb2 91.2(2) . 2_655 ?
Rb3 O1 Rb2 91.2(2) . 4_655 ?
C1 O1 Pb1 91.8(8) . . ?
C1 O1 Rb2 121.7(8) . 2_655 ?
C1 O1 Rb2 121.7(8) . 4_655 ?
C1 O1 Rb2 121.7(8) . 3 ?
C1 O1 Rb2 121.7(8) . . ?
C1 O1 Rb3 131.7(8) . . ?
Pb1 O2 Rb1 101.5(3) . 3_565 ?
Pb1 O2 Rb1 101.5(3) . . ?
Pb1 O2 Rb1 101.5(3) . 2_665 ?
Pb1 O2 Rb1 101.5(3) . 4_655 ?
Pb1 O2 Rb4 112.1(3) . . ?
Pb1 O2 Rb4 112.1(3) . 3_565 ?
Rb1 O2 Rb1 0.00(9) . 3_565 ?
Rb1 O2 Rb1 0.00(9) 2_665 3_565 ?
Rb1 O2 Rb1 0.00(9) . 2_665 ?
Rb1 O2 Rb1 0.00(9) 3_565 4_655 ?
Rb1 O2 Rb1 0.00(9) . 4_655 ?
Rb1 O2 Rb1 0.00(9) 2_665 4_655 ?
Rb4 O2 Rb1 107.1(3) 3_565 3_565 ?
Rb4 O2 Rb1 107.1(3) . 3_565 ?
Rb4 O2 Rb1 107.1(3) 3_565 2_665 ?
Rb4 O2 Rb1 107.1(3) . . ?
Rb4 O2 Rb1 107.1(3) . 2_665 ?
Rb4 O2 Rb1 107.1(3) 3_565 . ?
Rb4 O2 Rb1 107.1(3) . 4_655 ?
Rb4 O2 Rb1 107.1(3) 3_565 4_655 ?
Rb4 O2 Rb4 0.00(11) 3_565 . ?
C1 O2 Pb1 94.6(8) . . ?
C1 O2 Rb1 129.2(8) . 2_665 ?
C1 O2 Rb1 129.2(8) . 4_655 ?
C1 O2 Rb1 129.2(8) . . ?
C1 O2 Rb1 129.2(8) . 3_565 ?
C1 O2 Rb4 110.6(8) . . ?
C1 O2 Rb4 110.6(8) . 3_565 ?
O1 C1 Rb4 129.0(8) . 3_565 ?
O1 C1 C3 117.8(13) . . ?
O2 C1 Rb4 50.5(6) . 3_565 ?
O2 C1 O1 122.7(13) . . ?
O2 C1 C3 119.5(13) . . ?
C3 C1 Rb4 90.0(9) . 3_565 ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 4_655 . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 4_655 . ?
C3 C2 H2B 108.8 . . ?
C3 C2 C3 114.0(17) . 4_655 ?
C1 C3 H3A 108.3 . . ?
C1 C3 H3B 108.3 . . ?
C2 C3 C1 115.8(15) . . ?
C2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?

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 O1 C1 Rb4 62.7(10) . . . 3_565 ?
Pb1 O1 C1 O2 -0.3(13) . . . . ?
Pb1 O1 C1 C3 178.0(10) . . . . ?
Pb1 O2 C1 Rb4 -115.7(5) . . . 3_565 ?
Pb1 O2 C1 O1 0.3(13) . . . . ?
Pb1 O2 C1 C3 -177.9(10) . . . . ?
Rb1 O2 C1 Rb4 135.5(11) . . . 3_565 ?
Rb1 O2 C1 Rb4 135.5(11) 3_565 . . 3_565 ?
Rb1 O2 C1 Rb4 135.5(11) 4_655 . . 3_565 ?
Rb1 O2 C1 Rb4 135.5(11) 2_665 . . 3_565 ?
Rb1 O2 C1 O1 -108.5(12) . . . . ?
Rb1 O2 C1 O1 -108.5(12) 2_665 . . . ?
Rb1 O2 C1 O1 -108.5(12) 3_565 . . . ?
Rb1 O2 C1 O1 -108.5(12) 4_655 . . . ?
Rb1 O2 C1 C3 73.3(14) . . . . ?
Rb1 O2 C1 C3 73.3(14) 4_655 . . . ?
Rb1 O2 C1 C3 73.3(14) 2_665 . . . ?
Rb1 O2 C1 C3 73.3(14) 3_565 . . . ?
Rb2 O1 C1 Rb4 176.8(4) 2_655 . . 3_565 ?
Rb2 O1 C1 Rb4 176.8(4) 4_655 . . 3_565 ?
Rb2 O1 C1 Rb4 176.8(4) . . . 3_565 ?
Rb2 O1 C1 Rb4 176.8(4) 3 . . 3_565 ?
Rb2 O1 C1 O2 113.8(12) 4_655 . . . ?
Rb2 O1 C1 O2 113.8(12) 2_655 . . . ?
Rb2 O1 C1 O2 113.8(12) . . . . ?
Rb2 O1 C1 O2 113.8(12) 3 . . . ?
Rb2 O1 C1 C3 -67.9(13) 2_655 . . . ?
Rb2 O1 C1 C3 -67.9(13) 3 . . . ?
Rb2 O1 C1 C3 -67.9(13) 4_655 . . . ?
Rb2 O1 C1 C3 -67.9(13) . . . . ?
Rb3 O1 C1 Rb4 -57.5(16) . . . 3_565 ?
Rb3 O1 C1 O2 -120.5(12) . . . . ?
Rb3 O1 C1 C3 57.8(15) . . . . ?
Rb4 O2 C1 Rb4 0.000(2) . . . 3_565 ?
Rb4 O2 C1 O1 116.1(11) . . . . ?
Rb4 O2 C1 O1 116.1(11) 3_565 . . . ?
Rb4 O2 C1 C3 -62.2(12) 3_565 . . . ?
Rb4 O2 C1 C3 -62.2(12) . . . . ?
Rb4 C1 C3 C2 -94.7(12) 3_565 . . . ?
O1 C1 C3 C2 130.0(14) . . . . ?
O2 C1 C3 C2 -51.6(18) . . . . ?
C3 C2 C3 C1 -89.8(19) 4_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 2.902
_oxdiff_exptl_absorpt_empirical_full_min 0.640
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2357099'
loop_
_audit_author_name
_audit_author_address
'Jialin Zeng'
;Fujian Normal University
China
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2023-10-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Cs3[Pb2Br5(OOC(CH2)3COO)]
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H6 Br5 Cs3 O4 Pb2'
_chemical_formula_sum            'C5 H6 Br5 Cs3 O4 Pb2'
_chemical_formula_weight         1342.76
_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 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           38
_space_group_name_H-M_alt        'A m m 2'
_space_group_name_Hall           'A 2 -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z'
'-x, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'

_cell_length_a                   12.26789(19)
_cell_length_b                   21.5634(4)
_cell_length_c                   7.97808(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2110.50(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6704
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.6120
_cell_measurement_theta_min      4.0880
_shelx_estimated_absorpt_T_max   0.045
_shelx_estimated_absorpt_T_min   0.022
_exptl_absorpt_coefficient_mu    81.548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
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    4.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10429
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.768
_diffrn_reflns_theta_min         3.603
_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 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  25.00   0.50    0.05    --   46.02 -19.00  60.00  116
  2  ω     35.00  66.00   0.50    0.05    --   46.02 -77.00 -90.00   62
  3  ω    -34.00  13.00   0.50    0.05    --   46.02 -19.00 -60.00   94
  4  ω    -23.00   2.00   0.50    0.05    --   46.02 -77.00 -90.00   50
  5  ω    -33.00  27.00   0.50    0.05    --   46.02 -19.00-180.00  120
  6  ω     35.00  71.00   0.50    0.21    --  108.67 -61.00-150.00   72
  7  ω     39.00  64.00   0.50    0.21    --  108.67-125.00-180.00   50
  8  ω     72.00 111.00   0.50    0.21    --  108.67-125.00-180.00   78
  9  ω     41.00  67.00   0.50    0.21    --  108.67 -61.00 -90.00   52
 10  ω     48.00 103.00   0.50    0.21    --  108.67 -95.00  30.00  110
 11  ω     39.00 103.00   0.50    0.21    --  108.67 -95.00  90.00  128
 12  ω    145.00 178.00   0.50    0.21    --  108.67 125.00  30.00   66
 13  ω    152.00 178.00   0.50    0.21    --  108.67  30.00 120.00   52
 14  ω     75.00 164.00   0.50    0.21    --  108.67 125.00 120.00  178
 15  ω    109.00 146.00   0.50    0.21    --  108.67  30.00 120.00   74
 16  ω     90.00 125.00   0.50    0.21    --  108.67 125.00  30.00   70
 17  ω     91.00 178.00   0.50    0.21    --  108.67  61.00 -90.00  174
 18  ω    137.00 164.00   0.50    0.21    --  108.67  45.00-180.00   54
 19  ω    -67.00 -34.00   0.50    0.21    -- -105.54 125.00-150.00   66
 20  ω   -106.00 -73.00   0.50    0.21    -- -105.54 125.00-150.00   66
 21  ω   -109.00 -51.00   0.50    0.21    -- -105.54 125.00-180.00  116
 22  ω    -75.00 -39.00   0.50    0.21    -- -105.54 125.00 -90.00   72
 23  ω    -72.00 -31.00   0.50    0.21    -- -105.54 140.00 -80.79   82
 24  ω   -123.00 -75.00   0.50    0.21    -- -105.54 140.00 -80.79   96
 25  ω    -92.00 -26.00   0.50    0.05    --  -42.90 125.00 -90.00  132
 26  ω    -66.00 -35.00   0.50    0.21    -- -105.54 125.00   0.00   62
 27  ω   -110.00 -84.00   0.50    0.21    -- -105.54 125.00   0.00   52
 28  ω   -110.00 -69.00   0.50    0.21    -- -105.54 125.00 150.00   82
 29  ω    -48.00 -14.00   0.50    0.05    --  -42.90  57.00  90.00   68
 30  ω     -5.00  26.00   0.50    0.05    --  -42.90  57.00  90.00   62
 31  ω    -64.00 -34.00   0.50    0.21    -- -105.54  61.00  90.00   60
 32  ω    -71.00 -31.00   0.50    0.21    -- -105.54  61.00-120.00   80
 33  ω   -100.00 -31.00   0.50    0.21    -- -105.54  77.00-180.00  138
 34  ω   -115.00 -21.00   0.50    0.05    --  -42.90 -77.00-180.00  188
 35  ω   -173.00-104.00   0.50    0.21    -- -105.54 -61.00  60.00  138
 36  ω   -173.00 -89.00   0.50    0.21    -- -105.54 -45.00  90.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0601441000
_diffrn_orient_matrix_UB_12      0.0571951000
_diffrn_orient_matrix_UB_13      0.0694410000
_diffrn_orient_matrix_UB_21      0.0225529000
_diffrn_orient_matrix_UB_22      -0.0222873000
_diffrn_orient_matrix_UB_23      0.1802276000
_diffrn_orient_matrix_UB_31      0.1079270000
_diffrn_orient_matrix_UB_32      0.0364995000
_diffrn_orient_matrix_UB_33      0.0010954000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                2192
_reflns_number_total             2257
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.248
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details 
;
 Flack x determined using 940 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2257
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.067
_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)+(0.0893P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1175
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b)
;
_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 0.24769(3) 0.35960(2) 0.5859(2) 0.0344(7) Uani 1 1 d . . . . .
Cs1 Cs 0.500000 0.30754(8) 0.1727(2) 0.0482(8) Uani 1 2 d S T P . .
Cs2 Cs 0.500000 0.500000 0.5141(3) 0.0361(8) Uani 1 4 d S T P . .
Cs3 Cs 0.000000 0.31582(9) 0.1386(3) 0.0604(9) Uani 1 2 d S T P . .
Cs4 Cs 0.000000 0.500000 0.3718(3) 0.0408(8) Uani 1 4 d S T P . .
Br1 Br 0.500000 0.35609(13) 0.7121(5) 0.0523(10) Uani 1 2 d S T P . .
Br2 Br 0.25203(12) 0.24121(10) 0.4125(4) 0.0480(9) Uani 1 1 d . . . . .
Br3 Br 0.000000 0.35130(14) 0.6474(5) 0.0580(11) Uani 1 2 d S T P . .
Br4 Br 0.2193(2) 0.500000 0.6636(3) 0.0397(8) Uani 1 2 d S T P . .
O1 O 0.3515(9) 0.4050(6) 0.3402(16) 0.039(2) Uani 1 1 d . . . . .
O2 O 0.1731(10) 0.3992(6) 0.3092(17) 0.045(3) Uani 1 1 d . . . . .
C1 C 0.2632(13) 0.4132(7) 0.258(2) 0.032(3) Uani 1 1 d . . . . .
C2 C 0.2761(18) 0.4405(8) 0.079(3) 0.048(3) Uani 1 1 d . . . . .
H2A H 0.310150 0.409228 0.008823 0.058 Uiso 1 1 calc R U . . .
H2B H 0.203834 0.448037 0.033950 0.058 Uiso 1 1 calc R U . . .
C3 C 0.3417(15) 0.500000 0.063(3) 0.038(4) Uani 1 2 d S T P . .
H3A H 0.378012 0.500000 -0.044824 0.046 Uiso 1 2 calc R U P . .
H3B H 0.397690 0.499999 0.148916 0.046 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Cs2 4.3675(6) 3_565 ?
Pb1 Cs2 4.3675(6) 2_665 ?
Pb1 Cs2 4.3675(6) 4_655 ?
Pb1 Br1 3.2558(13) . ?
Pb1 Br2 2.904(2) . ?
Pb1 Br3 3.0831(9) . ?
Pb1 Br4 3.1098(9) . ?
Pb1 O1 2.534(12) . ?
Pb1 O2 2.537(13) . ?
Cs1 Cs1 4.6979(17) 6_654 ?
Cs1 Cs1 0.000(5) 4_655 ?
Cs1 Br1 3.542(3) 6_654 ?
Cs1 Br1 3.821(4) 1_554 ?
Cs1 Br2 3.830(2) 7_554 ?
Cs1 Br2 3.830(2) 6_654 ?
Cs1 Br2 3.868(2) 4_655 ?
Cs1 Br2 3.868(2) . ?
Cs1 O1 3.086(12) . ?
Cs1 O1 3.086(12) 4_655 ?
Cs1 C1 3.754(16) 4_655 ?
Cs2 Cs2 0.000(4) 2_665 ?
Cs2 Cs2 0.000(4) 4_655 ?
Cs2 Cs2 0.000(4) 3_565 ?
Cs2 Br1 3.482(3) 2_665 ?
Cs2 Br1 3.482(3) . ?
Cs2 Br4 3.644(3) 2_665 ?
Cs2 Br4 3.644(3) . ?
Cs2 O1 3.072(12) 4_655 ?
Cs2 O1 3.072(12) 3_565 ?
Cs2 O1 3.072(12) 2_665 ?
Cs2 O1 3.072(12) . ?
Cs3 Cs3 4.896(2) 6_554 ?
Cs3 Cs3 4.896(2) 6 ?
Cs3 Br2 3.785(2) 7_554 ?
Cs3 Br2 4.114(3) 4 ?
Cs3 Br2 3.785(2) 6_554 ?
Cs3 Br2 4.114(3) . ?
Cs3 Br3 4.131(5) . ?
Cs3 Br3 3.993(5) 1_554 ?
Cs3 Br3 3.604(4) 6_554 ?
Cs3 O2 3.098(12) . ?
Cs3 O2 3.098(12) 4 ?
Cs4 Cs4 0.000(5) 4 ?
Cs4 Cs4 0.000(5) 3_565 ?
Cs4 Cs4 0.000(5) 2_565 ?
Cs4 Br3 3.888(3) . ?
Cs4 Br3 3.887(3) 2_565 ?
Cs4 Br4 3.558(3) 2_565 ?
Cs4 Br4 3.558(3) . ?
Cs4 O2 3.080(12) 2_565 ?
Cs4 O2 3.080(12) . ?
Cs4 O2 3.080(12) 3_565 ?
Cs4 O2 3.080(12) 4 ?
O1 C1 1.277(19) . ?
O2 C1 1.22(2) . ?
C1 C2 1.56(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.52(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs2 Pb1 Cs2 0.00(6) 2_665 4_655 ?
Cs2 Pb1 Cs2 0.00(6) 3_565 2_665 ?
Cs2 Pb1 Cs2 0.00(6) 3_565 4_655 ?
Br1 Pb1 Cs2 51.89(5) . 3_565 ?
Br1 Pb1 Cs2 51.89(5) . 2_665 ?
Br1 Pb1 Cs2 51.89(5) . 4_655 ?
Br2 Pb1 Cs2 122.27(5) . 4_655 ?
Br2 Pb1 Cs2 122.27(5) . 2_665 ?
Br2 Pb1 Cs2 122.27(5) . 3_565 ?
Br2 Pb1 Br1 96.29(7) . . ?
Br2 Pb1 Br3 92.45(8) . . ?
Br2 Pb1 Br4 162.32(9) . . ?
Br3 Pb1 Cs2 139.43(6) . 2_665 ?
Br3 Pb1 Cs2 139.43(6) . 3_565 ?
Br3 Pb1 Cs2 139.43(6) . 4_655 ?
Br3 Pb1 Br1 152.43(11) . . ?
Br3 Pb1 Br4 85.10(8) . . ?
Br4 Pb1 Cs2 55.29(5) . 4_655 ?
Br4 Pb1 Cs2 55.29(5) . 2_665 ?
Br4 Pb1 Cs2 55.29(5) . 3_565 ?
Br4 Pb1 Br1 93.86(7) . . ?
O1 Pb1 Cs2 43.5(3) . 3_565 ?
O1 Pb1 Cs2 43.5(3) . 4_655 ?
O1 Pb1 Cs2 43.5(3) . 2_665 ?
O1 Pb1 Br1 76.7(3) . . ?
O1 Pb1 Br2 87.8(3) . . ?
O1 Pb1 Br3 129.8(3) . . ?
O1 Pb1 Br4 80.5(3) . . ?
O1 Pb1 O2 51.6(4) . . ?
O2 Pb1 Cs2 84.7(3) . 4_655 ?
O2 Pb1 Cs2 84.7(3) . 2_665 ?
O2 Pb1 Cs2 84.7(3) . 3_565 ?
O2 Pb1 Br1 128.3(3) . . ?
O2 Pb1 Br2 83.6(3) . . ?
O2 Pb1 Br3 78.6(3) . . ?
O2 Pb1 Br4 78.8(3) . . ?
Pb1 Cs1 Cs1 136.72(2) 4_655 6_654 ?
Cs1 Cs1 Pb1 0(10) 4_655 4_655 ?
Cs1 Cs1 Cs1 0(10) 4_655 6_654 ?
Cs1 Cs1 Br1 0(10) 4_655 6_654 ?
Cs1 Cs1 Br1 0(10) 4_655 1_554 ?
Cs1 Cs1 Br2 0(10) 4_655 6_654 ?
Cs1 Cs1 Br2 0(10) 4_655 7_554 ?
Cs1 Cs1 Br2 0(10) 4_655 4_655 ?
Cs1 Cs1 Br2 0(10) 4_655 . ?
Cs1 Cs1 O1 0(10) 4_655 . ?
Cs1 Cs1 O1 0(10) 4_655 4_655 ?
Cs1 Cs1 C1 0(10) 4_655 4_655 ?
Br1 Cs1 Pb1 127.91(4) 1_554 4_655 ?
Br1 Cs1 Pb1 100.21(6) 6_654 4_655 ?
Br1 Cs1 Cs1 63.21(8) 6_654 6_654 ?
Br1 Cs1 Cs1 47.79(5) 1_554 6_654 ?
Br1 Cs1 Br1 110.99(10) 6_654 1_554 ?
Br1 Cs1 Br2 63.50(5) 1_554 7_554 ?
Br1 Cs1 Br2 125.24(5) 1_554 . ?
Br1 Cs1 Br2 63.50(5) 1_554 6_654 ?
Br1 Cs1 Br2 125.24(5) 1_554 4_655 ?
Br1 Cs1 Br2 65.65(5) 6_654 4_655 ?
Br1 Cs1 Br2 65.65(5) 6_654 . ?
Br1 Cs1 Br2 76.98(5) 6_654 7_554 ?
Br1 Cs1 Br2 76.98(5) 6_654 6_654 ?
Br1 Cs1 C1 126.0(2) 6_654 4_655 ?
Br2 Cs1 Pb1 38.43(4) 4_655 4_655 ?
Br2 Cs1 Pb1 167.77(6) 7_554 4_655 ?
Br2 Cs1 Pb1 105.17(6) . 4_655 ?
Br2 Cs1 Pb1 85.53(4) 6_654 4_655 ?
Br2 Cs1 Cs1 102.98(6) 4_655 6_654 ?
Br2 Cs1 Cs1 52.75(4) 6_654 6_654 ?
Br2 Cs1 Cs1 52.75(4) 7_554 6_654 ?
Br2 Cs1 Cs1 102.98(6) . 6_654 ?
Br2 Cs1 Br2 62.73(2) 6_654 4_655 ?
Br2 Cs1 Br2 142.31(5) 7_554 4_655 ?
Br2 Cs1 Br2 142.31(5) 6_654 . ?
Br2 Cs1 Br2 105.17(8) 7_554 6_654 ?
Br2 Cs1 Br2 62.73(2) 7_554 . ?
Br2 Cs1 Br2 103.73(9) . 4_655 ?
O1 Cs1 Pb1 30.4(2) 4_655 4_655 ?
O1 Cs1 Pb1 85.5(2) . 4_655 ?
O1 Cs1 Cs1 136.7(2) 4_655 6_654 ?
O1 Cs1 Cs1 136.7(2) . 6_654 ?
O1 Cs1 Br1 103.3(2) . 1_554 ?
O1 Cs1 Br1 129.8(2) . 6_654 ?
O1 Cs1 Br1 129.8(2) 4_655 6_654 ?
O1 Cs1 Br1 103.3(2) 4_655 1_554 ?
O1 Cs1 Br2 120.1(2) . 4_655 ?
O1 Cs1 Br2 64.8(2) 4_655 4_655 ?
O1 Cs1 Br2 87.3(2) 4_655 6_654 ?
O1 Cs1 Br2 152.9(2) 4_655 7_554 ?
O1 Cs1 Br2 120.1(2) 4_655 . ?
O1 Cs1 Br2 152.9(2) . 6_654 ?
O1 Cs1 Br2 87.3(2) . 7_554 ?
O1 Cs1 Br2 64.8(2) . . ?
O1 Cs1 O1 72.4(4) . 4_655 ?
O1 Cs1 C1 88.0(3) . 4_655 ?
O1 Cs1 C1 18.4(3) 4_655 4_655 ?
C1 Cs1 Pb1 37.9(3) 4_655 4_655 ?
C1 Cs1 Cs1 118.4(2) 4_655 6_654 ?
C1 Cs1 Br1 90.5(3) 4_655 1_554 ?
C1 Cs1 Br2 138.0(3) 4_655 . ?
C1 Cs1 Br2 151.6(3) 4_655 7_554 ?
C1 Cs1 Br2 61.7(3) 4_655 4_655 ?
C1 Cs1 Br2 69.5(2) 4_655 6_654 ?
Cs2 Cs2 Cs1 0(10) 4_655 2_665 ?
Cs2 Cs2 Cs1 0(10) 3_565 2_665 ?
Cs2 Cs2 Cs1 0(10) 2_665 2_665 ?
Cs2 Cs2 Cs2 0(10) 3_565 4_655 ?
Cs2 Cs2 Cs2 0(10) 3_565 2_665 ?
Cs2 Cs2 Cs2 0(10) 2_665 4_655 ?
Cs2 Cs2 Br1 0(10) 4_655 2_665 ?
Cs2 Cs2 Br1 0(10) 3_565 2_665 ?
Cs2 Cs2 Br1 0(10) 2_665 . ?
Cs2 Cs2 Br1 0(10) 3_565 . ?
Cs2 Cs2 Br1 0(10) 2_665 2_665 ?
Cs2 Cs2 Br1 0(10) 4_655 . ?
Cs2 Cs2 Br4 0(10) 3_565 . ?
Cs2 Cs2 Br4 0(10) 3_565 2_665 ?
Cs2 Cs2 Br4 0(10) 4_655 . ?
Cs2 Cs2 Br4 0(10) 4_655 2_665 ?
Cs2 Cs2 Br4 0(10) 2_665 2_665 ?
Cs2 Cs2 Br4 0(10) 2_665 . ?
Cs2 Cs2 O1 0(10) 4_655 3_565 ?
Cs2 Cs2 O1 0(10) 3_565 4_655 ?
Cs2 Cs2 O1 0(10) 2_665 . ?
Cs2 Cs2 O1 0(10) 4_655 . ?
Cs2 Cs2 O1 0(10) 2_665 4_655 ?
Cs2 Cs2 O1 0(10) 2_665 2_665 ?
Cs2 Cs2 O1 0(10) 4_655 2_665 ?
Cs2 Cs2 O1 0(10) 3_565 . ?
Cs2 Cs2 O1 0(10) 2_665 3_565 ?
Cs2 Cs2 O1 0(10) 3_565 2_665 ?
Cs2 Cs2 O1 0(10) 3_565 3_565 ?
Cs2 Cs2 O1 0(10) 4_655 4_655 ?
Br1 Cs2 Cs1 173.69(8) . 2_665 ?
Br1 Cs2 Cs1 60.25(6) 2_665 2_665 ?
Br1 Cs2 Br1 126.05(13) . 2_665 ?
Br1 Cs2 Br4 81.47(3) 2_665 2_665 ?
Br1 Cs2 Br4 81.47(3) . 2_665 ?
Br1 Cs2 Br4 81.47(3) . . ?
Br1 Cs2 Br4 81.47(3) 2_665 . ?
Br4 Cs2 Cs1 100.34(2) . 2_665 ?
Br4 Cs2 Cs1 100.34(2) 2_665 2_665 ?
Br4 Cs2 Br4 141.81(9) 2_665 . ?
O1 Cs2 Cs1 36.4(2) 3_565 2_665 ?
O1 Cs2 Cs1 36.4(2) 2_665 2_665 ?
O1 Cs2 Cs1 108.0(2) 4_655 2_665 ?
O1 Cs2 Cs1 108.0(2) . 2_665 ?
O1 Cs2 Br1 67.1(2) 2_665 2_665 ?
O1 Cs2 Br1 143.0(2) 3_565 . ?
O1 Cs2 Br1 67.1(2) 3_565 2_665 ?
O1 Cs2 Br1 67.1(2) 4_655 . ?
O1 Cs2 Br1 143.0(2) . 2_665 ?
O1 Cs2 Br1 143.0(2) 2_665 . ?
O1 Cs2 Br1 67.1(2) . . ?
O1 Cs2 Br1 143.0(2) 4_655 2_665 ?
O1 Cs2 Br4 135.1(2) 2_665 . ?
O1 Cs2 Br4 135.1(2) . 2_665 ?
O1 Cs2 Br4 135.1(2) 4_655 . ?
O1 Cs2 Br4 65.6(2) 2_665 2_665 ?
O1 Cs2 Br4 65.6(2) 4_655 2_665 ?
O1 Cs2 Br4 135.1(2) 3_565 2_665 ?
O1 Cs2 Br4 65.6(2) 3_565 . ?
O1 Cs2 Br4 65.6(2) . . ?
O1 Cs2 O1 72.7(4) 2_665 3_565 ?
O1 Cs2 O1 126.3(5) 2_665 . ?
O1 Cs2 O1 83.6(5) 2_665 4_655 ?
O1 Cs2 O1 126.3(5) 4_655 3_565 ?
O1 Cs2 O1 72.7(4) 4_655 . ?
O1 Cs2 O1 83.6(5) 3_565 . ?
Cs3 Cs3 Cs3 109.13(8) 6 6_554 ?
Br2 Cs3 Cs3 48.73(4) 4 6 ?
Br2 Cs3 Cs3 101.89(6) . 6_554 ?
Br2 Cs3 Cs3 101.53(6) 7_554 6 ?
Br2 Cs3 Cs3 101.53(6) 6_554 6 ?
Br2 Cs3 Cs3 54.78(4) 6_554 6_554 ?
Br2 Cs3 Cs3 101.89(6) 4 6_554 ?
Br2 Cs3 Cs3 48.74(4) . 6 ?
Br2 Cs3 Cs3 54.78(4) 7_554 6_554 ?
Br2 Cs3 Br2 137.74(6) 6_554 . ?
Br2 Cs3 Br2 97.46(9) . 4 ?
Br2 Cs3 Br2 60.80(2) 6_554 4 ?
Br2 Cs3 Br2 109.55(9) 6_554 7_554 ?
Br2 Cs3 Br2 60.80(2) 7_554 . ?
Br2 Cs3 Br2 137.74(6) 7_554 4 ?
Br2 Cs3 Br3 63.29(5) 4 . ?
Br2 Cs3 Br3 121.91(5) 6_554 . ?
Br2 Cs3 Br3 66.08(5) 6_554 1_554 ?
Br2 Cs3 Br3 63.29(5) . . ?
Br2 Cs3 Br3 121.91(5) 7_554 . ?
Br2 Cs3 Br3 66.08(5) 7_554 1_554 ?
Br3 Cs3 Cs3 155.24(7) . 6_554 ?
Br3 Cs3 Cs3 53.45(9) 6_554 6 ?
Br3 Cs3 Cs3 46.11(4) . 6 ?
Br3 Cs3 Cs3 46.48(5) 1_554 6_554 ?
Br3 Cs3 Cs3 155.61(8) 1_554 6 ?
Br3 Cs3 Cs3 55.68(8) 6_554 6_554 ?
Br3 Cs3 Br2 126.60(5) 1_554 . ?
Br3 Cs3 Br2 126.60(5) 1_554 4 ?
Br3 Cs3 Br2 71.61(5) 6_554 6_554 ?
Br3 Cs3 Br2 66.34(6) 6_554 . ?
Br3 Cs3 Br2 71.61(5) 6_554 7_554 ?
Br3 Cs3 Br2 66.34(6) 6_554 4 ?
Br3 Cs3 Br3 99.56(10) 6_554 . ?
Br3 Cs3 Br3 158.28(10) 1_554 . ?
Br3 Cs3 Br3 102.16(11) 6_554 1_554 ?
O2 Cs3 Cs3 134.0(3) 4 6_554 ?
O2 Cs3 Cs3 88.8(3) . 6 ?
O2 Cs3 Cs3 134.0(3) . 6_554 ?
O2 Cs3 Cs3 88.8(3) 4 6 ?
O2 Cs3 Br2 80.7(2) 4 6_554 ?
O2 Cs3 Br2 58.5(2) 4 4 ?
O2 Cs3 Br2 58.5(2) . . ?
O2 Cs3 Br2 120.6(3) 4 . ?
O2 Cs3 Br2 120.6(3) . 4 ?
O2 Cs3 Br2 163.4(2) . 6_554 ?
O2 Cs3 Br2 80.7(2) . 7_554 ?
O2 Cs3 Br2 163.4(2) 4 7_554 ?
O2 Cs3 Br3 108.7(3) . 1_554 ?
O2 Cs3 Br3 57.4(3) . . ?
O2 Cs3 Br3 57.4(3) 4 . ?
O2 Cs3 Br3 124.9(2) . 6_554 ?
O2 Cs3 Br3 108.7(3) 4 1_554 ?
O2 Cs3 Br3 124.9(2) 4 6_554 ?
O2 Cs3 O2 86.6(5) . 4 ?
Cs4 Cs4 Cs3 0(10) 3_565 2_565 ?
Cs4 Cs4 Cs3 0(10) 2_565 2_565 ?
Cs4 Cs4 Cs3 0(10) 4 2_565 ?
Cs4 Cs4 Cs4 0(10) 4 3_565 ?
Cs4 Cs4 Cs4 0(10) 3_565 2_565 ?
Cs4 Cs4 Cs4 0(10) 4 2_565 ?
Cs4 Cs4 Br3 0(10) 2_565 2_565 ?
Cs4 Cs4 Br3 0(10) 3_565 . ?
Cs4 Cs4 Br3 0(10) 4 . ?
Cs4 Cs4 Br3 0(10) 3_565 2_565 ?
Cs4 Cs4 Br3 0(10) 4 2_565 ?
Cs4 Cs4 Br3 0(10) 2_565 . ?
Cs4 Cs4 Br4 0(10) 4 2_565 ?
Cs4 Cs4 Br4 0(10) 3_565 2_565 ?
Cs4 Cs4 Br4 0(10) 3_565 . ?
Cs4 Cs4 Br4 0(10) 2_565 2_565 ?
Cs4 Cs4 Br4 0(10) 2_565 . ?
Cs4 Cs4 Br4 0(10) 4 . ?
Cs4 Cs4 O2 0(10) 4 3_565 ?
Cs4 Cs4 O2 0(10) 4 4 ?
Cs4 Cs4 O2 0(10) 3_565 4 ?
Cs4 Cs4 O2 0(10) 2_565 4 ?
Cs4 Cs4 O2 0(10) 2_565 2_565 ?
Cs4 Cs4 O2 0(10) 4 . ?
Cs4 Cs4 O2 0(10) 3_565 . ?
Cs4 Cs4 O2 0(10) 3_565 3_565 ?
Cs4 Cs4 O2 0(10) 3_565 2_565 ?
Cs4 Cs4 O2 0(10) 2_565 . ?
Cs4 Cs4 O2 0(10) 2_565 3_565 ?
Cs4 Cs4 O2 0(10) 4 2_565 ?
Br3 Cs4 Cs3 59.54(7) 2_565 2_565 ?
Br3 Cs4 Cs3 170.68(9) . 2_565 ?
Br3 Cs4 Br3 111.14(14) 2_565 . ?
Br4 Cs4 Cs3 106.12(3) 2_565 2_565 ?
Br4 Cs4 Cs3 106.12(3) . 2_565 ?
Br4 Cs4 Br3 68.29(5) . 2_565 ?
Br4 Cs4 Br3 68.29(5) 2_565 2_565 ?
Br4 Cs4 Br3 68.29(5) 2_565 . ?
Br4 Cs4 Br3 68.29(5) . . ?
Br4 Cs4 Br4 98.28(9) . 2_565 ?
O2 Cs4 Cs3 124.8(3) . 2_565 ?
O2 Cs4 Cs3 44.9(2) 2_565 2_565 ?
O2 Cs4 Cs3 124.8(3) 4 2_565 ?
O2 Cs4 Cs3 44.9(2) 3_565 2_565 ?
O2 Cs4 Br3 132.4(2) 2_565 . ?
O2 Cs4 Br3 132.4(2) . 2_565 ?
O2 Cs4 Br3 132.4(2) 3_565 . ?
O2 Cs4 Br3 60.6(3) 3_565 2_565 ?
O2 Cs4 Br3 60.6(3) . . ?
O2 Cs4 Br3 132.4(2) 4 2_565 ?
O2 Cs4 Br3 60.6(3) 2_565 2_565 ?
O2 Cs4 Br3 60.6(3) 4 . ?
O2 Cs4 Br4 65.5(2) . . ?
O2 Cs4 Br4 65.5(2) 4 2_565 ?
O2 Cs4 Br4 128.9(3) 3_565 2_565 ?
O2 Cs4 Br4 128.9(3) . 2_565 ?
O2 Cs4 Br4 65.5(2) 2_565 2_565 ?
O2 Cs4 Br4 128.9(3) 2_565 . ?
O2 Cs4 Br4 128.9(3) 4 . ?
O2 Cs4 Br4 65.5(2) 3_565 . ?
O2 Cs4 O2 87.2(5) 3_565 2_565 ?
O2 Cs4 O2 161.3(5) 4 3_565 ?
O2 Cs4 O2 161.3(5) . 2_565 ?
O2 Cs4 O2 89.8(5) 4 2_565 ?
O2 Cs4 O2 89.8(5) . 3_565 ?
O2 Cs4 O2 87.2(5) . 4 ?
Pb1 Br1 Cs1 107.68(6) . 1_556 ?
Pb1 Br1 Cs1 89.75(6) . 6_655 ?
Pb1 Br1 Cs2 80.74(5) . . ?
Pb1 Br1 Cs2 80.74(5) . 2_665 ?
Pb1 Br1 Cs2 80.74(5) . 4_655 ?
Pb1 Br1 Cs2 80.74(5) . 3_565 ?
Cs1 Br1 Cs1 79.19(6) 6_655 1_556 ?
Cs2 Br1 Cs1 132.88(11) . 1_556 ?
Cs2 Br1 Cs1 147.94(12) 4_655 6_655 ?
Cs2 Br1 Cs1 147.94(12) . 6_655 ?
Cs2 Br1 Cs1 147.94(12) 2_665 6_655 ?
Cs2 Br1 Cs1 147.94(12) 3_565 6_655 ?
Cs2 Br1 Cs1 132.88(11) 4_655 1_556 ?
Cs2 Br1 Cs1 132.88(11) 3_565 1_556 ?
Cs2 Br1 Cs1 132.88(11) 2_665 1_556 ?
Cs2 Br1 Cs2 0.00(6) . 2_665 ?
Cs2 Br1 Cs2 0.00(6) . 3_565 ?
Cs2 Br1 Cs2 0.00(6) 4_655 2_665 ?
Cs2 Br1 Cs2 0.00(6) 2_665 3_565 ?
Cs2 Br1 Cs2 0.00(6) 4_655 3_565 ?
Cs2 Br1 Cs2 0.00(6) . 4_655 ?
Pb1 Br2 Cs1 85.70(6) . . ?
Pb1 Br2 Cs1 89.86(6) . 6_655 ?
Pb1 Br2 Cs1 85.70(6) . 4_655 ?
Pb1 Br2 Cs3 92.50(6) . 6 ?
Pb1 Br2 Cs3 84.00(6) . . ?
Cs1 Br2 Cs1 75.22(3) 6_655 4_655 ?
Cs1 Br2 Cs1 0.00(7) . 4_655 ?
Cs1 Br2 Cs1 75.22(3) 6_655 . ?
Cs1 Br2 Cs3 100.59(8) 4_655 . ?
Cs1 Br2 Cs3 100.59(8) . . ?
Cs1 Br2 Cs3 172.85(7) 6_655 . ?
Cs3 Br2 Cs1 176.73(7) 6 . ?
Cs3 Br2 Cs1 107.54(8) 6 6_655 ?
Cs3 Br2 Cs1 176.73(7) 6 4_655 ?
Cs3 Br2 Cs3 76.48(4) 6 . ?
Pb1 Br3 Pb1 160.50(16) 4 . ?
Pb1 Br3 Cs3 93.15(6) . 6 ?
Pb1 Br3 Cs3 93.15(6) 4 6 ?
Pb1 Br3 Cs3 81.63(9) . . ?
Pb1 Br3 Cs3 99.63(9) 4 1_556 ?
Pb1 Br3 Cs3 99.63(9) . 1_556 ?
Pb1 Br3 Cs3 81.63(9) 4 . ?
Pb1 Br3 Cs4 82.08(6) . 3_565 ?
Pb1 Br3 Cs4 82.08(6) . . ?
Pb1 Br3 Cs4 82.08(6) . 2_565 ?
Pb1 Br3 Cs4 82.08(6) 4 3_565 ?
Pb1 Br3 Cs4 82.08(6) 4 2_565 ?
Pb1 Br3 Cs4 82.08(6) . 4 ?
Pb1 Br3 Cs4 82.08(6) 4 . ?
Pb1 Br3 Cs4 82.08(6) 4 4 ?
Cs3 Br3 Cs3 158.28(10) 1_556 . ?
Cs3 Br3 Cs3 78.21(9) 6 . ?
Cs3 Br3 Cs3 80.07(8) 6 1_556 ?
Cs3 Br3 Cs4 144.45(14) 6 . ?
Cs3 Br3 Cs4 144.45(14) 6 3_565 ?
Cs3 Br3 Cs4 144.45(14) 6 2_565 ?
Cs3 Br3 Cs4 144.45(14) 6 4 ?
Cs4 Br3 Cs3 135.48(11) 3_565 1_556 ?
Cs4 Br3 Cs3 135.48(11) . 1_556 ?
Cs4 Br3 Cs3 135.48(11) 4 1_556 ?
Cs4 Br3 Cs3 66.24(7) 2_565 . ?
Cs4 Br3 Cs3 66.24(7) . . ?
Cs4 Br3 Cs3 135.48(11) 2_565 1_556 ?
Cs4 Br3 Cs3 66.24(7) 3_565 . ?
Cs4 Br3 Cs3 66.24(7) 4 . ?
Cs4 Br3 Cs4 0.00(6) 3_565 4 ?
Cs4 Br3 Cs4 0.00(6) . 3_565 ?
Cs4 Br3 Cs4 0.00(6) 2_565 3_565 ?
Cs4 Br3 Cs4 0.00(6) 2_565 4 ?
Cs4 Br3 Cs4 0.00(6) . 2_565 ?
Cs4 Br3 Cs4 0.00(6) . 4 ?
Pb1 Br4 Pb1 153.58(11) . 3_565 ?
Pb1 Br4 Cs2 80.16(5) . 2_665 ?
Pb1 Br4 Cs2 80.16(5) . . ?
Pb1 Br4 Cs2 80.16(5) 3_565 . ?
Pb1 Br4 Cs2 80.16(5) . 4_655 ?
Pb1 Br4 Cs2 80.16(5) 3_565 2_665 ?
Pb1 Br4 Cs2 80.16(5) . 3_565 ?
Pb1 Br4 Cs2 80.16(5) 3_565 3_565 ?
Pb1 Br4 Cs2 80.16(5) 3_565 4_655 ?
Pb1 Br4 Cs4 87.38(5) 3_565 . ?
Pb1 Br4 Cs4 87.38(5) 3_565 3_565 ?
Pb1 Br4 Cs4 87.38(5) . 3_565 ?
Pb1 Br4 Cs4 87.38(5) 3_565 4 ?
Pb1 Br4 Cs4 87.38(5) 3_565 2_565 ?
Pb1 Br4 Cs4 87.38(5) . 4 ?
Pb1 Br4 Cs4 87.38(5) . . ?
Pb1 Br4 Cs4 87.38(5) . 2_565 ?
Cs2 Br4 Cs2 0.00(6) . 3_565 ?
Cs2 Br4 Cs2 0.00(6) 3_565 4_655 ?
Cs2 Br4 Cs2 0.00(6) 2_665 4_655 ?
Cs2 Br4 Cs2 0.00(6) 3_565 2_665 ?
Cs2 Br4 Cs2 0.00(6) . 4_655 ?
Cs2 Br4 Cs2 0.00(6) . 2_665 ?
Cs4 Br4 Cs2 120.04(7) 3_565 3_565 ?
Cs4 Br4 Cs2 120.04(7) . 4_655 ?
Cs4 Br4 Cs2 120.04(7) 4 2_665 ?
Cs4 Br4 Cs2 120.04(7) 4 3_565 ?
Cs4 Br4 Cs2 120.04(7) 3_565 2_665 ?
Cs4 Br4 Cs2 120.04(7) . 3_565 ?
Cs4 Br4 Cs2 120.04(7) 4 4_655 ?
Cs4 Br4 Cs2 120.04(7) 2_565 3_565 ?
Cs4 Br4 Cs2 120.04(7) 2_565 4_655 ?
Cs4 Br4 Cs2 120.04(7) 3_565 4_655 ?
Cs4 Br4 Cs2 120.04(7) 2_565 2_665 ?
Cs4 Br4 Cs2 120.04(7) 4 . ?
Cs4 Br4 Cs2 120.04(7) . 2_665 ?
Cs4 Br4 Cs2 120.04(7) 2_565 . ?
Cs4 Br4 Cs2 120.04(7) . . ?
Cs4 Br4 Cs2 120.04(7) 3_565 . ?
Cs4 Br4 Cs4 0.0 4 2_565 ?
Cs4 Br4 Cs4 0.0 3_565 2_565 ?
Cs4 Br4 Cs4 0.0 . 2_565 ?
Cs4 Br4 Cs4 0.0 4 . ?
Cs4 Br4 Cs4 0.0 . 3_565 ?
Cs4 Br4 Cs4 0.0 4 3_565 ?
Pb1 O1 Cs1 111.6(4) . 4_655 ?
Pb1 O1 Cs1 111.6(4) . . ?
Pb1 O1 Cs2 101.9(4) . 3_565 ?
Pb1 O1 Cs2 101.9(4) . . ?
Pb1 O1 Cs2 101.9(4) . 2_665 ?
Pb1 O1 Cs2 101.9(4) . 4_655 ?
Cs1 O1 Cs1 0.00(7) . 4_655 ?
Cs2 O1 Cs1 107.4(3) 2_665 . ?
Cs2 O1 Cs1 107.4(3) 4_655 4_655 ?
Cs2 O1 Cs1 107.4(3) 3_565 4_655 ?
Cs2 O1 Cs1 107.4(3) . . ?
Cs2 O1 Cs1 107.4(3) 3_565 . ?
Cs2 O1 Cs1 107.4(3) . 4_655 ?
Cs2 O1 Cs1 107.4(3) 2_665 4_655 ?
Cs2 O1 Cs1 107.4(3) 4_655 . ?
Cs2 O1 Cs2 0.0 2_665 4_655 ?
Cs2 O1 Cs2 0.0 3_565 4_655 ?
Cs2 O1 Cs2 0.0 . 2_665 ?
Cs2 O1 Cs2 0.0 . 4_655 ?
Cs2 O1 Cs2 0.0 3_565 2_665 ?
Cs2 O1 Cs2 0.0 3_565 . ?
C1 O1 Pb1 91.3(10) . . ?
C1 O1 Cs1 111.9(10) . 4_655 ?
C1 O1 Cs1 111.9(10) . . ?
C1 O1 Cs2 130.0(10) . 3_565 ?
C1 O1 Cs2 130.0(10) . 2_665 ?
C1 O1 Cs2 130.0(10) . . ?
C1 O1 Cs2 130.0(10) . 4_655 ?
Pb1 O2 Cs3 115.8(5) . . ?
Pb1 O2 Cs4 110.2(4) . 3_565 ?
Pb1 O2 Cs4 110.2(4) . 4 ?
Pb1 O2 Cs4 110.2(4) . 2_565 ?
Pb1 O2 Cs4 110.2(4) . . ?
Cs4 O2 Cs3 90.5(3) . . ?
Cs4 O2 Cs3 90.5(3) 4 . ?
Cs4 O2 Cs3 90.5(3) 3_565 . ?
Cs4 O2 Cs3 90.5(3) 2_565 . ?
Cs4 O2 Cs4 0.00(8) . 3_565 ?
Cs4 O2 Cs4 0.00(8) . 2_565 ?
Cs4 O2 Cs4 0.00(8) 4 2_565 ?
Cs4 O2 Cs4 0.00(8) 4 3_565 ?
Cs4 O2 Cs4 0.00(8) 3_565 2_565 ?
Cs4 O2 Cs4 0.00(8) 4 . ?
C1 O2 Pb1 92.6(10) . . ?
C1 O2 Cs3 128.4(11) . . ?
C1 O2 Cs4 120.4(11) . 3_565 ?
C1 O2 Cs4 120.4(11) . 2_565 ?
C1 O2 Cs4 120.4(11) . . ?
C1 O2 Cs4 120.4(11) . 4 ?
Cs4 C1 Cs4 0.00(7) 4 2_565 ?
Cs4 C1 Cs4 0.00(7) 3_565 2_565 ?
Cs4 C1 Cs4 0.00(7) 4 3_565 ?
O1 C1 Cs4 131.3(11) . 2_565 ?
O1 C1 Cs4 131.3(11) . 3_565 ?
O1 C1 Cs4 131.3(11) . 4 ?
O1 C1 C2 115.9(16) . . ?
O2 C1 Cs4 43.8(8) . 3_565 ?
O2 C1 Cs4 43.8(8) . 2_565 ?
O2 C1 Cs4 43.8(8) . 4 ?
O2 C1 O1 124.5(17) . . ?
O2 C1 C2 119.6(16) . . ?
C2 C1 Cs4 96.8(10) . 2_565 ?
C2 C1 Cs4 96.8(10) . 3_565 ?
C2 C1 Cs4 96.8(10) . 4 ?
C1 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C3 C2 C1 116.7(16) . . ?
C3 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
C2 C3 C2 115(2) . 3_565 ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 3_565 . ?
C2 C3 H3B 108.5 . . ?
C2 C3 H3B 108.5 3_565 . ?
H3A C3 H3B 107.5 . . ?

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 Cs4 55.0(12) . . . 3_565 ?
Pb1 O1 C1 Cs4 55.0(12) . . . 4 ?
Pb1 O1 C1 Cs4 55.0(12) . . . 2_565 ?
Pb1 O1 C1 O2 -0.7(18) . . . . ?
Pb1 O1 C1 C2 -178.2(12) . . . . ?
Pb1 O2 C1 Cs4 -115.3(9) . . . 2_565 ?
Pb1 O2 C1 Cs4 -115.3(9) . . . 4 ?
Pb1 O2 C1 Cs4 -115.3(9) . . . 3_565 ?
Pb1 O2 C1 O1 0.7(18) . . . . ?
Pb1 O2 C1 C2 178.1(13) . . . . ?
Cs1 O1 C1 Cs4 169.0(7) . . . 3_565 ?
Cs1 O1 C1 Cs4 169.0(7) 4_655 . . 4 ?
Cs1 O1 C1 Cs4 169.0(7) . . . 2_565 ?
Cs1 O1 C1 Cs4 169.0(7) . . . 4 ?
Cs1 O1 C1 Cs4 169.0(7) 4_655 . . 3_565 ?
Cs1 O1 C1 Cs4 169.0(7) 4_655 . . 2_565 ?
Cs1 O1 C1 O2 113.2(16) . . . . ?
Cs1 O1 C1 O2 113.2(16) 4_655 . . . ?
Cs1 O1 C1 C2 -64.2(14) . . . . ?
Cs1 O1 C1 C2 -64.2(14) 4_655 . . . ?
Cs2 O1 C1 Cs4 -51.7(19) 2_665 . . 4 ?
Cs2 O1 C1 Cs4 -51.7(19) 4_655 . . 4 ?
Cs2 O1 C1 Cs4 -51.7(19) 4_655 . . 2_565 ?
Cs2 O1 C1 Cs4 -51.7(19) 2_665 . . 3_565 ?
Cs2 O1 C1 Cs4 -51.7(19) . . . 4 ?
Cs2 O1 C1 Cs4 -51.7(19) 2_665 . . 2_565 ?
Cs2 O1 C1 Cs4 -51.7(19) . . . 2_565 ?
Cs2 O1 C1 Cs4 -51.7(19) 3_565 . . 2_565 ?
Cs2 O1 C1 Cs4 -51.7(19) 3_565 . . 3_565 ?
Cs2 O1 C1 Cs4 -51.7(19) 3_565 . . 4 ?
Cs2 O1 C1 Cs4 -51.7(19) . . . 3_565 ?
Cs2 O1 C1 Cs4 -51.7(19) 4_655 . . 3_565 ?
Cs2 O1 C1 O2 -107.5(17) 4_655 . . . ?
Cs2 O1 C1 O2 -107.5(17) 3_565 . . . ?
Cs2 O1 C1 O2 -107.5(17) . . . . ?
Cs2 O1 C1 O2 -107.5(17) 2_665 . . . ?
Cs2 O1 C1 C2 75.1(18) 2_665 . . . ?
Cs2 O1 C1 C2 75.1(18) . . . . ?
Cs2 O1 C1 C2 75.1(18) 3_565 . . . ?
Cs2 O1 C1 C2 75.1(18) 4_655 . . . ?
Cs3 O2 C1 Cs4 118.5(15) . . . 2_565 ?
Cs3 O2 C1 Cs4 118.5(15) . . . 4 ?
Cs3 O2 C1 Cs4 118.5(15) . . . 3_565 ?
Cs3 O2 C1 O1 -125.5(15) . . . . ?
Cs3 O2 C1 C2 51.8(19) . . . . ?
Cs4 O2 C1 Cs4 0.000(1) 3_565 . . 2_565 ?
Cs4 O2 C1 Cs4 0.000(1) 3_565 . . 4 ?
Cs4 O2 C1 Cs4 0.000(1) . . . 3_565 ?
Cs4 O2 C1 Cs4 0.000(1) . . . 2_565 ?
Cs4 O2 C1 Cs4 0.000(1) 2_565 . . 4 ?
Cs4 O2 C1 Cs4 0.000(1) 4 . . 2_565 ?
Cs4 O2 C1 Cs4 0.000(1) . . . 4 ?
Cs4 O2 C1 Cs4 0.000(1) 2_565 . . 3_565 ?
Cs4 O2 C1 Cs4 0.000(1) 4 . . 3_565 ?
Cs4 O2 C1 O1 116.0(15) 3_565 . . . ?
Cs4 O2 C1 O1 116.0(15) . . . . ?
Cs4 O2 C1 O1 116.0(15) 4 . . . ?
Cs4 O2 C1 O1 116.0(15) 2_565 . . . ?
Cs4 O2 C1 C2 -66.6(17) 4 . . . ?
Cs4 O2 C1 C2 -66.6(17) . . . . ?
Cs4 O2 C1 C2 -66.6(17) 2_565 . . . ?
Cs4 O2 C1 C2 -66.6(17) 3_565 . . . ?
Cs4 C1 C2 C3 90.0(16) 2_565 . . . ?
Cs4 C1 C2 C3 90.0(16) 3_565 . . . ?
Cs4 C1 C2 C3 90.0(16) 4 . . . ?
O1 C1 C2 C3 -53(2) . . . . ?
O2 C1 C2 C3 129.7(18) . . . . ?
C1 C2 C3 C2 -90(2) . . . 3_565 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.903
_oxdiff_exptl_absorpt_empirical_full_min 0.524
