# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_i4-mmm
_database_code_depnum_ccdc_archive 'CCDC 2193781'
loop_
_audit_author_name
_audit_author_address
ZJNUJQQ
;ZJNU
China
;
_audit_update_record             
;
2022-07-31 deposited with the CCDC.	2022-10-09 downloaded from the CCDC.
;
_audit_creation_date             2022-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Br3.5 Cs0.5 Pb), 4(C3.5 N0.5)'
_chemical_formula_sum            'C14 Br7 Cs N2 Pb2'
_chemical_formula_weight         1302.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'-x, y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'x, -y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   5.8488(4)
_cell_length_b                   5.8488(4)
_cell_length_c                   46.264(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1582.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2382
_cell_measurement_temperature    413(2)
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.596
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.734
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            12670
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.511
_diffrn_ambient_temperature      413.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                419
_reflns_number_total             472
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.295
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         472
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.036
_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)+(0.0778P)²+11.0793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1228
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C2-C3_$2
 1.5 with sigma of 0.02
 N1-C1_$3
 1.5 with sigma of 0.02
 C1_$3-C2
 1.5 with sigma of 0.02
 C2-C3_$1
 1.5 with sigma of 0.02
 C2-C3_$3
 1.5 with sigma of 0.02
 C2-C3_$4
 1.5 with sigma of 0.02
 C3-C2
 1.5 with sigma of 0.02
 C3-C3_$1
 2.4 with sigma of 0.02
 C3_$3-C3_$4
 2.4 with sigma of 0.02
 C4_$3-C4_$4
 2.4 with sigma of 0.02
 C4-C4_$1
 2.4 with sigma of 0.02
 C3_$3-C4_$3
 1.5 with sigma of 0.02
 C3_$1-C4_$1
 1.5 with sigma of 0.02
 C3_$4-C4_$4
 1.5 with sigma of 0.02
 C3-C4
 1.5 with sigma of 0.02
 C4_$3-C5
 1.5 with sigma of 0.02
 C4-C5
 1.5 with sigma of 0.02
 C5-C4_$4
 1.5 with sigma of 0.02
 C5-C4_$1
 1.5 with sigma of 0.02
 N1-C2
 2.4 with sigma of 0.02
2. Rigid bond restraints
 Br3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Pb1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: Br3(0.25) C2(0.25) C3(0.125) C5(0.25) C4(0.125) C1(0.125)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.500000 0.500000 0.56514(2) 0.0513(4) Uani 1 8 d S TU P . .
Br4 Br 0.500000 0.500000 0.500000 0.121(2) Uani 1 16 d S T P . .
Cs1 Cs 0.000000 0.000000 0.500000 0.1324(16) Uani 1 16 d S T P . .
Br3 Br 0.3970(7) 0.000000 0.56409(7) 0.0898(11) Uani 0.5 2 d S TU P . .
Br2 Br 0.500000 0.500000 0.62857(7) 0.1076(14) Uani 1 8 d S T P . .
C2 C 0.000000 0.000000 0.6687(7) 0.26(2) Uani 2 8 d DS T P . .
N1 N 0.000000 0.000000 0.6172(8) 0.26(4) Uani 1 8 d DS T P . .
C3 C 0.000000 0.2061(12) 0.6875(8) 0.13(2) Uani 0.25 2 d DS TU P . .
C5 C 0.000000 0.000000 0.7391(9) 0.92(17) Uiso 2 8 d DS T P . .
C4 C 0.000000 0.2053(13) 0.7198(8) 0.15(4) Uiso 0.25 2 d DS T P . .
C1 C 0.000000 0.152(5) 0.6426(9) 0.21(7) Uiso 0.25 2 d DS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br4 3.0136(9) . ?
Pb1 Br3 2.9863(9) 4_565 ?
Pb1 Br3 2.9863(9) . ?
Pb1 Br3 2.9863(9) 4_665 ?
Pb1 Br3 2.9863(9) 3_655 ?
Pb1 Br3 2.9863(9) 1_565 ?
Pb1 Br3 2.9863(9) 3_665 ?
Pb1 Br3 2.9863(9) 2 ?
Pb1 Br3 2.9863(9) 2_655 ?
Pb1 Br2 2.935(3) . ?
Br4 Cs1 4.1357(3) 1_655 ?
Br4 Cs1 4.1357(3) 1_565 ?
Br4 Cs1 4.1357(3) . ?
Br4 Cs1 4.1357(3) 1_665 ?
Cs1 Br3 3.766(3) 2 ?
Cs1 Br3 3.766(3) 19_556 ?
Cs1 Br3 3.766(3) . ?
Cs1 Br3 3.766(3) 17_556 ?
Cs1 Br3 3.766(3) 3 ?
Cs1 Br3 3.766(3) 20_556 ?
Cs1 Br3 3.766(3) 4 ?
Cs1 Br3 3.766(3) 18_556 ?
Br3 Br3 1.205(8) 3_655 ?
C2 C2 0.00(7) 24 ?
C2 C2 0.00(7) 2 ?
C2 C2 0.00(7) 4 ?
C2 C2 0.00(7) 3 ?
C2 C2 0.00(7) 22 ?
C2 C2 0.00(7) 23 ?
C2 C2 0.00(7) 21 ?
C2 C3 1.487(9) . ?
C2 C3 1.487(9) 22 ?
C2 C3 1.487(9) 3 ?
C2 C3 1.487(9) 4 ?
C2 C3 1.487(9) 23 ?
N1 C1 1.48(2) 2 ?
N1 C1 1.48(2) 4 ?
N1 C1 1.48(2) . ?
N1 C1 1.48(2) 3 ?
C3 C3 1.704(10) 2 ?
C3 C3 1.704(10) 4 ?
C3 C3 1.704(10) 23 ?
C3 C4 1.495(10) . ?
C5 C4 1.494(10) . ?
C5 C4 1.494(10) 3 ?
C5 C4 1.494(10) 23 ?
C5 C4 1.494(10) 4 ?
C4 C4 1.698(11) 23 ?
C4 C4 1.698(10) 4 ?
C1 C1 1.78(6) 3 ?
C1 C1 1.26(4) 4 ?
C1 C1 1.26(4) 2 ?

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
Br3 Pb1 Br4 89.07(6) 2_655 . ?
Br3 Pb1 Br4 89.07(6) . . ?
Br3 Pb1 Br4 89.07(6) 3_665 . ?
Br3 Pb1 Br4 89.07(6) 2 . ?
Br3 Pb1 Br4 89.07(6) 4_665 . ?
Br3 Pb1 Br4 89.07(6) 3_655 . ?
Br3 Pb1 Br4 89.07(6) 1_565 . ?
Br3 Pb1 Br4 89.07(6) 4_565 . ?
Br3 Pb1 Br3 113.27(15) . 4_665 ?
Br3 Pb1 Br3 66.70(15) 4_565 1_565 ?
Br3 Pb1 Br3 156.64(16) . 1_565 ?
Br3 Pb1 Br3 23.29(15) 2 4_565 ?
Br3 Pb1 Br3 113.27(15) 3_665 2 ?
Br3 Pb1 Br3 89.985(2) . 2_655 ?
Br3 Pb1 Br3 23.29(15) 3_665 1_565 ?
Br3 Pb1 Br3 23.29(15) 4_665 2_655 ?
Br3 Pb1 Br3 178.14(12) 3_655 1_565 ?
Br3 Pb1 Br3 89.985(3) 3_665 2_655 ?
Br3 Pb1 Br3 156.64(16) 4_665 4_565 ?
Br3 Pb1 Br3 156.64(16) 2 2_655 ?
Br3 Pb1 Br3 89.985(3) 4_665 1_565 ?
Br3 Pb1 Br3 178.14(12) 4_565 2_655 ?
Br3 Pb1 Br3 89.985(2) 2 1_565 ?
Br3 Pb1 Br3 178.14(12) . 3_665 ?
Br3 Pb1 Br3 113.27(16) 2_655 1_565 ?
Br3 Pb1 Br3 66.70(16) 4_665 3_665 ?
Br3 Pb1 Br3 178.14(12) 4_665 2 ?
Br3 Pb1 Br3 66.70(16) . 2 ?
Br3 Pb1 Br3 89.985(3) . 4_565 ?
Br3 Pb1 Br3 89.985(3) 2 3_655 ?
Br3 Pb1 Br3 66.70(15) 2_655 3_655 ?
Br3 Pb1 Br3 23.29(15) . 3_655 ?
Br3 Pb1 Br3 89.985(2) 3_665 4_565 ?
Br3 Pb1 Br3 89.985(2) 4_665 3_655 ?
Br3 Pb1 Br3 156.64(16) 3_665 3_655 ?
Br3 Pb1 Br3 113.27(16) 4_565 3_655 ?
Br2 Pb1 Br4 180.0 . . ?
Br2 Pb1 Br3 90.93(6) . 3_655 ?
Br2 Pb1 Br3 90.93(6) . 4_565 ?
Br2 Pb1 Br3 90.93(6) . 4_665 ?
Br2 Pb1 Br3 90.93(6) . 2_655 ?
Br2 Pb1 Br3 90.93(6) . 1_565 ?
Br2 Pb1 Br3 90.93(6) . 2 ?
Br2 Pb1 Br3 90.93(6) . . ?
Br2 Pb1 Br3 90.93(6) . 3_665 ?
Pb1 Br4 Pb1 180.0 17_666 . ?
Pb1 Br4 Cs1 90.0 17_666 1_655 ?
Pb1 Br4 Cs1 90.0 17_666 1_565 ?
Pb1 Br4 Cs1 90.0 17_666 1_665 ?
Pb1 Br4 Cs1 90.0 . 1_655 ?
Pb1 Br4 Cs1 90.0 . 1_665 ?
Pb1 Br4 Cs1 90.0 . 1_565 ?
Pb1 Br4 Cs1 90.0 . . ?
Pb1 Br4 Cs1 90.0 17_666 . ?
Cs1 Br4 Cs1 90.0 . 1_655 ?
Cs1 Br4 Cs1 90.0 1_665 1_655 ?
Cs1 Br4 Cs1 90.0 . 1_565 ?
Cs1 Br4 Cs1 180.0 1_665 . ?
Cs1 Br4 Cs1 90.0 1_665 1_565 ?
Cs1 Br4 Cs1 180.0 1_655 1_565 ?
Br4 Cs1 Br4 180.0 1_545 1_455 ?
Br4 Cs1 Br4 90.0 . 1_455 ?
Br4 Cs1 Br4 90.0 1_445 1_455 ?
Br4 Cs1 Br4 90.0 1_445 1_545 ?
Br4 Cs1 Br4 90.0 . 1_545 ?
Br4 Cs1 Br4 180.0 1_445 . ?
Br3 Cs1 Br4 115.84(4) . 1_445 ?
Br3 Cs1 Br4 115.85(4) 3 1_545 ?
Br3 Cs1 Br4 115.85(4) 4 1_455 ?
Br3 Cs1 Br4 115.85(4) 18_556 . ?
Br3 Cs1 Br4 115.85(4) 18_556 1_455 ?
Br3 Cs1 Br4 64.15(4) 2 . ?
Br3 Cs1 Br4 115.85(4) 20_556 1_445 ?
Br3 Cs1 Br4 115.85(4) 17_556 . ?
Br3 Cs1 Br4 115.85(4) 2 1_445 ?
Br3 Cs1 Br4 64.15(4) 20_556 . ?
Br3 Cs1 Br4 64.15(4) 17_556 1_455 ?
Br3 Cs1 Br4 115.85(4) 4 . ?
Br3 Cs1 Br4 64.15(4) 3 1_455 ?
Br3 Cs1 Br4 64.15(4) 19_556 . ?
Br3 Cs1 Br4 64.15(4) 3 1_445 ?
Br3 Cs1 Br4 115.85(4) 3 . ?
Br3 Cs1 Br4 64.16(4) . 1_545 ?
Br3 Cs1 Br4 64.16(4) . . ?
Br3 Cs1 Br4 64.15(4) 17_556 1_445 ?
Br3 Cs1 Br4 64.15(4) 18_556 1_445 ?
Br3 Cs1 Br4 64.15(4) 2 1_455 ?
Br3 Cs1 Br4 64.15(4) 18_556 1_545 ?
Br3 Cs1 Br4 64.15(4) 20_556 1_455 ?
Br3 Cs1 Br4 115.85(4) 2 1_545 ?
Br3 Cs1 Br4 115.85(4) 19_556 1_455 ?
Br3 Cs1 Br4 115.85(4) 17_556 1_545 ?
Br3 Cs1 Br4 115.84(4) . 1_455 ?
Br3 Cs1 Br4 115.85(4) 20_556 1_545 ?
Br3 Cs1 Br4 64.15(4) 4 1_445 ?
Br3 Cs1 Br4 64.15(4) 4 1_545 ?
Br3 Cs1 Br4 64.15(4) 19_556 1_545 ?
Br3 Cs1 Br4 115.85(4) 19_556 1_445 ?
Br3 Cs1 Br3 180.0 20_556 4 ?
Br3 Cs1 Br3 51.69(7) 4 . ?
Br3 Cs1 Br3 51.69(7) 17_556 20_556 ?
Br3 Cs1 Br3 51.69(7) 18_556 19_556 ?
Br3 Cs1 Br3 51.69(7) 18_556 17_556 ?
Br3 Cs1 Br3 128.31(8) 2 19_556 ?
Br3 Cs1 Br3 180.0 17_556 . ?
Br3 Cs1 Br3 76.12(12) 17_556 19_556 ?
Br3 Cs1 Br3 76.12(12) 3 . ?
Br3 Cs1 Br3 51.69(7) 20_556 19_556 ?
Br3 Cs1 Br3 76.12(12) 18_556 20_556 ?
Br3 Cs1 Br3 128.31(7) 4 19_556 ?
Br3 Cs1 Br3 128.31(7) 17_556 4 ?
Br3 Cs1 Br3 128.31(7) 18_556 3 ?
Br3 Cs1 Br3 128.31(7) 20_556 . ?
Br3 Cs1 Br3 51.69(7) 2 3 ?
Br3 Cs1 Br3 103.88(12) 19_556 . ?
Br3 Cs1 Br3 103.88(12) 17_556 3 ?
Br3 Cs1 Br3 180.00(6) 18_556 2 ?
Br3 Cs1 Br3 128.31(7) 20_556 3 ?
Br3 Cs1 Br3 128.31(7) 2 17_556 ?
Br3 Cs1 Br3 51.69(7) 4 3 ?
Br3 Cs1 Br3 103.88(12) 2 20_556 ?
Br3 Cs1 Br3 180.0 19_556 3 ?
Br3 Cs1 Br3 103.88(12) 18_556 4 ?
Br3 Cs1 Br3 128.31(7) 18_556 . ?
Br3 Cs1 Br3 51.69(7) 2 . ?
Br3 Cs1 Br3 76.12(12) 2 4 ?
Pb1 Br3 Pb1 156.64(15) . 1_545 ?
Pb1 Br3 Cs1 97.89(6) . . ?
Pb1 Br3 Cs1 97.89(6) 1_545 . ?
Br3 Br3 Pb1 78.36(7) 3_655 1_545 ?
Br3 Br3 Pb1 78.36(8) 3_655 . ?
Br3 Br3 Cs1 128.05(6) 3_655 . ?
C2 C2 C2 0(10) 3 2 ?
C2 C2 C2 0(10) 21 24 ?
C2 C2 C2 0(10) 21 2 ?
C2 C2 C2 0(10) 21 3 ?
C2 C2 C2 0(10) 24 2 ?
C2 C2 C2 0(10) 4 22 ?
C2 C2 C2 0(10) 22 21 ?
C2 C2 C2 0(10) 23 24 ?
C2 C2 C2 0(10) 4 23 ?
C2 C2 C2 0(10) 22 3 ?
C2 C2 C2 0(10) 23 3 ?
C2 C2 C2 0(10) 4 2 ?
C2 C2 C2 0(10) 24 3 ?
C2 C2 C2 0(10) 22 23 ?
C2 C2 C2 0(10) 22 2 ?
C2 C2 C2 0(10) 21 23 ?
C2 C2 C2 0(10) 23 2 ?
C2 C2 C2 0(10) 4 24 ?
C2 C2 C2 0(10) 4 21 ?
C2 C2 C2 0(10) 22 24 ?
C2 C2 C2 0(10) 4 3 ?
C2 C2 C3 0(10) 4 . ?
C2 C2 C3 0(10) 3 3 ?
C2 C2 C3 0(10) 24 23 ?
C2 C2 C3 0(10) 22 . ?
C2 C2 C3 0(10) 4 23 ?
C2 C2 C3 0(10) 21 . ?
C2 C2 C3 0(10) 22 3 ?
C2 C2 C3 0(10) 23 . ?
C2 C2 C3 0(10) 24 22 ?
C2 C2 C3 0(10) 24 . ?
C2 C2 C3 0(10) 21 23 ?
C2 C2 C3 0(10) 3 . ?
C2 C2 C3 0(10) 2 23 ?
C2 C2 C3 0(10) 2 . ?
C2 C2 C3 0(10) 23 3 ?
C2 C2 C3 0(10) 4 4 ?
C2 C2 C3 0(10) 23 22 ?
C2 C2 C3 0(10) 22 4 ?
C2 C2 C3 0(10) 2 22 ?
C2 C2 C3 0(10) 21 4 ?
C2 C2 C3 0(10) 22 23 ?
C2 C2 C3 0(10) 23 4 ?
C2 C2 C3 0(10) 23 23 ?
C2 C2 C3 0(10) 24 4 ?
C2 C2 C3 0(10) 3 23 ?
C2 C2 C3 0(10) 3 4 ?
C2 C2 C3 0(10) 4 3 ?
C2 C2 C3 0(10) 2 4 ?
C2 C2 C3 0(10) 21 3 ?
C2 C2 C3 0(10) 4 22 ?
C2 C2 C3 0(10) 24 3 ?
C2 C2 C3 0(10) 22 22 ?
C2 C2 C3 0(10) 2 3 ?
C2 C2 C3 0(10) 21 22 ?
C2 C2 C3 0(10) 3 22 ?
C3 C2 C3 69.9(7) . 4 ?
C3 C2 C3 69.9(7) 23 3 ?
C3 C2 C3 69.9(7) 4 3 ?
C3 C2 C3 108.3(13) . 22 ?
C3 C2 C3 108.3(13) . 3 ?
C3 C2 C3 69.9(7) . 23 ?
C3 C2 C3 0(2) 22 3 ?
C3 C2 C3 108.3(13) 4 23 ?
C3 C2 C3 69.9(7) 22 23 ?
C3 C2 C3 69.9(7) 4 22 ?
C1 N1 C1 74(2) 3 . ?
C1 N1 C1 50.6(14) . 4 ?
C1 N1 C1 74(2) 2 4 ?
C1 N1 C1 50.6(14) 2 . ?
C1 N1 C1 50.6(14) 3 4 ?
C1 N1 C1 50.6(14) 3 2 ?
C2 C3 C2 0(2) 22 2 ?
C2 C3 C2 0(2) 24 3 ?
C2 C3 C2 0(2) . 23 ?
C2 C3 C2 0(2) 21 23 ?
C2 C3 C2 0(2) 23 24 ?
C2 C3 C2 0(2) . 24 ?
C2 C3 C2 0(2) 21 24 ?
C2 C3 C2 0(2) 22 23 ?
C2 C3 C2 0(2) 4 24 ?
C2 C3 C2 0(2) 23 2 ?
C2 C3 C2 0(2) 22 24 ?
C2 C3 C2 0(2) 4 3 ?
C2 C3 C2 0(2) 4 2 ?
C2 C3 C2 0(2) 22 3 ?
C2 C3 C2 0(2) . 2 ?
C2 C3 C2 0(2) 4 . ?
C2 C3 C2 0(2) 21 2 ?
C2 C3 C2 0(2) 4 22 ?
C2 C3 C2 0(2) 24 2 ?
C2 C3 C2 0(2) . 22 ?
C2 C3 C2 0(2) . 3 ?
C2 C3 C2 0(2) 4 21 ?
C2 C3 C2 0(2) 21 3 ?
C2 C3 C2 0(2) . 21 ?
C2 C3 C2 0(2) 2 3 ?
C2 C3 C2 0(2) 22 21 ?
C2 C3 C2 0(2) 4 23 ?
C2 C3 C2 0(2) 23 3 ?
C2 C3 C3 55.0(3) 4 23 ?
C2 C3 C3 55.0(3) . 4 ?
C2 C3 C3 55.0(3) 24 2 ?
C2 C3 C3 55.0(3) . 23 ?
C2 C3 C3 55.0(3) 24 4 ?
C2 C3 C3 55.0(3) 22 23 ?
C2 C3 C3 55.0(3) 3 2 ?
C2 C3 C3 55.0(3) 21 23 ?
C2 C3 C3 55.0(3) 21 4 ?
C2 C3 C3 55.0(3) 23 23 ?
C2 C3 C3 55.0(3) 3 4 ?
C2 C3 C3 55.0(3) 24 23 ?
C2 C3 C3 55.0(3) 2 2 ?
C2 C3 C3 55.0(3) 2 23 ?
C2 C3 C3 55.0(3) 4 4 ?
C2 C3 C3 55.0(3) 3 23 ?
C2 C3 C3 55.0(3) 22 4 ?
C2 C3 C3 55.0(3) 4 2 ?
C2 C3 C3 55.0(3) 23 4 ?
C2 C3 C3 55.0(3) . 2 ?
C2 C3 C3 55.0(3) 2 4 ?
C2 C3 C3 55.0(3) 21 2 ?
C2 C3 C3 55.0(3) 23 2 ?
C2 C3 C3 55.0(3) 22 2 ?
C2 C3 C4 125.7(9) 22 . ?
C2 C3 C4 125.7(9) 24 . ?
C2 C3 C4 125.7(9) 3 . ?
C2 C3 C4 125.7(9) 21 . ?
C2 C3 C4 125.7(9) 2 . ?
C2 C3 C4 125.7(9) 4 . ?
C2 C3 C4 125.7(9) . . ?
C2 C3 C4 125.7(9) 23 . ?
C3 C3 C3 0(3) 23 2 ?
C3 C3 C3 90.000(8) 23 4 ?
C3 C3 C3 90.000(8) 2 4 ?
C4 C3 C3 89.9(3) . 2 ?
C4 C3 C3 89.9(3) . 23 ?
C4 C3 C3 89.9(3) . 4 ?
C4 C5 C4 69.2(7) 3 23 ?
C4 C5 C4 106.9(14) 23 4 ?
C4 C5 C4 69.2(7) 3 4 ?
C4 C5 C4 106.9(14) 3 . ?
C4 C5 C4 69.2(7) 23 . ?
C4 C5 C4 69.2(7) . 4 ?
C3 C4 C4 90.1(3) . 4 ?
C3 C4 C4 90.1(3) . 23 ?
C5 C4 C3 126.7(10) . . ?
C5 C4 C4 55.4(4) . 23 ?
C5 C4 C4 55.4(4) . 4 ?
C4 C4 C4 90.000(8) 23 4 ?
C2 C1 C2 0.0(16) 24 21 ?
C2 C1 C2 0.0(16) 24 23 ?
C2 C1 C2 0.0(16) 23 4 ?
C2 C1 C2 0.0(16) . 22 ?
C2 C1 C2 0.0(16) 2 21 ?
C2 C1 C2 0.0(16) 3 22 ?
C2 C1 C2 0.0(16) 22 4 ?
C2 C1 C2 0.0(16) 23 22 ?
C2 C1 C2 0.0(16) . 21 ?
C2 C1 C2 0.0(16) . 4 ?
C2 C1 C2 0.0(16) 3 21 ?
C2 C1 C2 0.0(16) 3 4 ?
C2 C1 C2 0.0(16) 23 21 ?
C2 C1 C2 0.0(16) . 2 ?
C2 C1 C2 0.0(16) 2 22 ?
C2 C1 C2 0.0(16) . 3 ?
C2 C1 C2 0.0(16) 24 22 ?
C2 C1 C2 0.0(16) 2 3 ?
C2 C1 C2 0.0(16) 21 22 ?
C2 C1 C2 0.0(16) . 24 ?
C2 C1 C2 0.0(16) 2 4 ?
C2 C1 C2 0.0(16) 2 24 ?
C2 C1 C2 0.0(16) 24 4 ?
C2 C1 C2 0.0(16) 3 24 ?
C2 C1 C2 0.0(16) 21 4 ?
C2 C1 C2 0.0(16) . 23 ?
C2 C1 C2 0.0(16) 2 23 ?
C2 C1 C2 0.0(16) 3 23 ?
C2 C1 C1 53.6(11) 22 3 ?
C2 C1 C1 53.6(11) . 3 ?
C2 C1 C1 53.6(11) 3 3 ?
C2 C1 C1 53.6(11) 24 3 ?
C2 C1 C1 53.6(11) 2 3 ?
C2 C1 C1 53.6(11) 21 3 ?
C2 C1 C1 53.6(11) 4 3 ?
C2 C1 C1 53.6(11) 23 3 ?
N1 C1 C2 106(2) . 24 ?
N1 C1 C2 106(2) . 22 ?
N1 C1 C2 106(2) . 3 ?
N1 C1 C2 106(2) . 21 ?
N1 C1 C2 106(2) . 4 ?
N1 C1 C2 106(2) . . ?
N1 C1 C2 106(2) . 23 ?
N1 C1 C2 106(2) . 2 ?
N1 C1 C1 52.8(11) . 3 ?
C1 C1 C2 65.2(7) 4 21 ?
C1 C1 C2 65.2(7) 2 . ?
C1 C1 C2 65.2(7) 2 22 ?
C1 C1 C2 65.2(7) 4 24 ?
C1 C1 C2 65.2(7) 2 23 ?
C1 C1 C2 65.2(7) 2 4 ?
C1 C1 C2 65.2(7) 4 23 ?
C1 C1 C2 65.2(7) 2 24 ?
C1 C1 C2 65.2(7) 4 22 ?
C1 C1 C2 65.2(7) 2 3 ?
C1 C1 C2 65.2(7) 2 2 ?
C1 C1 C2 65.2(7) 4 . ?
C1 C1 C2 65.2(7) 4 2 ?
C1 C1 C2 65.2(7) 4 3 ?
C1 C1 C2 65.2(7) 2 21 ?
C1 C1 C2 65.2(7) 4 4 ?
C1 C1 N1 64.7(7) 4 . ?
C1 C1 N1 64.7(7) 2 . ?
C1 C1 C1 45.00(2) 2 3 ?
C1 C1 C1 45.00(2) 4 3 ?
C1 C1 C1 90.00(3) 2 4 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_pbbrcs_xwa_200k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2193782'
loop_
_audit_author_name
_audit_author_address
ZJNUJQQ
;ZJNU
China
;
_audit_update_record             
;
2022-07-31 deposited with the CCDC.	2022-10-09 downloaded from the CCDC.
;
_audit_creation_date             2022-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Br14 Cs2 Pb4), C8 H20 N2'
_chemical_formula_sum            'C8 H20 Br7 Cs N2 Pb2'
_chemical_formula_weight         1250.92
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'

_cell_length_a                   17.920(3)
_cell_length_b                   7.9645(12)
_cell_length_c                   8.4836(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1210.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7969
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    26.912
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22090
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.557
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2101
_reflns_number_total             2201
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.862
_refine_diff_density_min         -1.847
_refine_diff_density_rms         0.213
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.092(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         2201
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+0.6636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0574
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.908(12)
 0.092(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C007(H007)
3.b Secondary CH2 refined with riding coordinates:
 C009(H00D,H00E), C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B)
3.c Idealised Me refined as rotating group:
 N008(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pb01 Pb 0.83424(2) 0.24541(4) 0.40606(8) 0.02037(13) Uani 1 1 d . . . . .
Cs02 Cs 1.000000 0.76606(14) 0.47302(16) 0.0390(3) Uani 1 2 d S T P . .
Br03 Br 0.86580(7) -0.04920(13) 0.20035(15) 0.0311(3) Uani 1 1 d . . . . .
Br04 Br 0.80790(7) 0.45088(13) 0.11315(15) 0.0329(3) Uani 1 1 d . . . . .
Br05 Br 0.67747(6) 0.16044(15) 0.44201(15) 0.0323(3) Uani 1 1 d . . . . .
Br06 Br 1.000000 0.3211(2) 0.3962(3) 0.0421(4) Uani 1 2 d S T P . .
C007 C 0.5703(6) 0.2613(12) 0.8800(15) 0.024(3) Uani 1 1 d . . . . .
H007 H 0.569919 0.147696 0.829951 0.029 Uiso 1 1 calc R . . . .
N008 N 0.7055(6) 0.2462(11) 0.8389(16) 0.036(3) Uani 1 1 d . . . . .
H00A H 0.726799 0.234325 0.742149 0.043 Uiso 1 1 calc GR . . . .
H00B H 0.692324 0.143440 0.876682 0.043 Uiso 1 1 calc GR . . . .
H00C H 0.738647 0.295039 0.905878 0.043 Uiso 1 1 calc GR . . . .
C009 C 0.500000 0.353(2) 0.829(2) 0.038(4) Uani 1 2 d S T P . .
H00D H 0.500000 0.467572 0.874570 0.046 Uiso 1 2 calc RS T P . .
H00E H 0.500000 0.364703 0.712419 0.046 Uiso 1 2 calc RS T P . .
C4 C 0.6393(7) 0.3515(15) 0.8258(17) 0.039(3) Uani 1 1 d . . . . .
H4A H 0.632777 0.386413 0.714688 0.047 Uiso 1 1 calc R . . . .
H4B H 0.646257 0.453969 0.890147 0.047 Uiso 1 1 calc R . . . .
C1 C 0.5698(7) 0.2370(14) 1.0609(17) 0.035(3) Uani 1 1 d . . . . .
H1A H 0.613992 0.170430 1.092467 0.042 Uiso 1 1 calc R . . . .
H1B H 0.573206 0.347999 1.113001 0.042 Uiso 1 1 calc R . . . .
C2 C 0.500000 0.149(2) 1.115(2) 0.039(4) Uani 1 2 d S T P . .
H2A H 0.499999 0.032360 1.074399 0.047 Uiso 1 2 calc RS T P . .
H2B H 0.500000 0.142824 1.232033 0.047 Uiso 1 2 calc RS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb01 Cs02 4.7252(13) 2_764 ?
Pb01 Br03 2.9784(13) . ?
Pb01 Br03 2.9991(14) 3 ?
Pb01 Br04 3.0126(14) . ?
Pb01 Br04 3.0266(13) 3_565 ?
Pb01 Br05 2.9058(13) . ?
Pb01 Br06 3.0320(7) . ?
Cs02 Cs02 5.6461(16) 2_774 ?
Cs02 Cs02 5.6462(16) 2_775 ?
Cs02 Br03 3.6469(17) 1_565 ?
Cs02 Br03 3.6469(17) 4_765 ?
Cs02 Br03 3.8194(16) 2_765 ?
Cs02 Br03 3.8194(16) 3_565 ?
Cs02 Br04 4.0309(15) 3_565 ?
Cs02 Br04 4.0309(15) 2_765 ?
Cs02 Br06 3.656(3) 2_765 ?
Cs02 Br06 3.604(2) . ?
C007 C009 1.521(14) . ?
C007 C4 1.501(16) . ?
C007 C1 1.547(19) . ?
N008 C4 1.457(16) . ?
C1 C2 1.508(16) . ?

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
Br03 Pb01 Cs02 121.24(3) 3 2_764 ?
Br03 Pb01 Cs02 53.84(3) . 2_764 ?
Br03 Pb01 Br03 92.378(19) . 3 ?
Br03 Pb01 Br04 88.53(4) . . ?
Br03 Pb01 Br04 87.86(4) 3 3_565 ?
Br03 Pb01 Br04 177.73(4) 3 . ?
Br03 Pb01 Br04 177.93(4) . 3_565 ?
Br03 Pb01 Br06 86.67(5) 3 . ?
Br03 Pb01 Br06 87.38(4) . . ?
Br04 Pb01 Cs02 124.39(3) 3_565 2_764 ?
Br04 Pb01 Cs02 57.84(3) . 2_764 ?
Br04 Pb01 Br04 91.159(18) . 3_565 ?
Br04 Pb01 Br06 91.30(5) . . ?
Br04 Pb01 Br06 90.57(4) 3_565 . ?
Br05 Pb01 Cs02 133.22(3) . 2_764 ?
Br05 Pb01 Br03 88.48(4) . 3 ?
Br05 Pb01 Br03 93.53(3) . . ?
Br05 Pb01 Br04 88.53(4) . 3_565 ?
Br05 Pb01 Br04 93.53(4) . . ?
Br05 Pb01 Br06 175.11(6) . . ?
Br06 Pb01 Cs02 50.69(5) . 2_764 ?
Pb01 Cs02 Pb01 77.90(3) 2_765 3_565 ?
Pb01 Cs02 Cs02 55.156(10) 2_765 2_775 ?
Pb01 Cs02 Cs02 55.156(10) 3_565 2_775 ?
Pb01 Cs02 Cs02 126.64(2) 2_765 2_774 ?
Pb01 Cs02 Cs02 126.64(2) 3_565 2_774 ?
Cs02 Cs02 Cs02 97.40(4) 2_774 2_775 ?
Br03 Cs02 Pb01 94.96(3) 1_565 3_565 ?
Br03 Cs02 Pb01 90.84(3) 3_565 2_765 ?
Br03 Cs02 Pb01 156.28(4) 1_565 2_765 ?
Br03 Cs02 Pb01 39.02(2) 2_765 2_765 ?
Br03 Cs02 Pb01 90.84(3) 2_765 3_565 ?
Br03 Cs02 Pb01 39.02(2) 3_565 3_565 ?
Br03 Cs02 Pb01 94.96(3) 4_765 2_765 ?
Br03 Cs02 Pb01 156.28(4) 4_765 3_565 ?
Br03 Cs02 Cs02 42.03(2) 4_765 2_774 ?
Br03 Cs02 Cs02 39.74(2) 2_765 2_775 ?
Br03 Cs02 Cs02 89.41(4) 3_565 2_774 ?
Br03 Cs02 Cs02 89.41(4) 2_765 2_774 ?
Br03 Cs02 Cs02 39.74(2) 3_565 2_775 ?
Br03 Cs02 Cs02 102.14(4) 1_565 2_775 ?
Br03 Cs02 Cs02 102.14(4) 4_765 2_775 ?
Br03 Cs02 Cs02 42.03(2) 1_565 2_774 ?
Br03 Cs02 Br03 82.52(5) 1_565 4_765 ?
Br03 Cs02 Br03 78.05(5) 2_765 3_565 ?
Br03 Cs02 Br03 119.82(3) 4_765 3_565 ?
Br03 Cs02 Br03 119.82(3) 1_565 2_765 ?
Br03 Cs02 Br03 70.54(2) 1_565 3_565 ?
Br03 Cs02 Br03 70.54(2) 4_765 2_765 ?
Br03 Cs02 Br04 129.93(5) 2_765 3_565 ?
Br03 Cs02 Br04 78.28(3) 1_565 3_565 ?
Br03 Cs02 Br04 157.39(5) 1_565 2_765 ?
Br03 Cs02 Br04 78.28(3) 4_765 2_765 ?
Br03 Cs02 Br04 157.39(5) 4_765 3_565 ?
Br03 Cs02 Br04 64.31(3) 3_565 3_565 ?
Br03 Cs02 Br04 129.93(5) 3_565 2_765 ?
Br03 Cs02 Br04 64.31(3) 2_765 2_765 ?
Br03 Cs02 Br06 134.38(3) 1_565 2_765 ?
Br03 Cs02 Br06 134.38(3) 4_765 2_765 ?
Br04 Cs02 Pb01 39.25(2) 3_565 3_565 ?
Br04 Cs02 Pb01 39.25(2) 2_765 2_765 ?
Br04 Cs02 Pb01 107.41(4) 2_765 3_565 ?
Br04 Cs02 Pb01 107.41(4) 3_565 2_765 ?
Br04 Cs02 Cs02 120.30(2) 3_565 2_774 ?
Br04 Cs02 Cs02 93.52(2) 2_765 2_775 ?
Br04 Cs02 Cs02 93.52(2) 3_565 2_775 ?
Br04 Cs02 Cs02 120.30(2) 2_765 2_774 ?
Br04 Cs02 Br04 117.30(5) 3_565 2_765 ?
Br06 Cs02 Pb01 96.99(4) . 2_765 ?
Br06 Cs02 Pb01 39.913(15) 2_765 2_765 ?
Br06 Cs02 Pb01 39.913(15) 2_765 3_565 ?
Br06 Cs02 Pb01 96.99(4) . 3_565 ?
Br06 Cs02 Cs02 52.24(3) 2_765 2_775 ?
Br06 Cs02 Cs02 120.87(5) . 2_774 ?
Br06 Cs02 Cs02 149.64(4) 2_765 2_774 ?
Br06 Cs02 Cs02 141.73(5) . 2_775 ?
Br06 Cs02 Br03 106.38(5) . 1_565 ?
Br06 Cs02 Br03 106.38(5) . 4_765 ?
Br06 Cs02 Br03 67.44(4) 2_765 3_565 ?
Br06 Cs02 Br03 132.23(4) . 3_565 ?
Br06 Cs02 Br03 67.44(4) 2_765 2_765 ?
Br06 Cs02 Br03 132.23(4) . 2_765 ?
Br06 Cs02 Br04 68.40(3) . 3_565 ?
Br06 Cs02 Br04 68.23(3) 2_765 3_565 ?
Br06 Cs02 Br04 68.23(3) 2_765 2_765 ?
Br06 Cs02 Br04 68.40(3) . 2_765 ?
Br06 Cs02 Br06 89.48(4) . 2_765 ?
Pb01 Br03 Pb01 149.59(5) . 3_554 ?
Pb01 Br03 Cs02 90.34(4) 3_554 2_764 ?
Pb01 Br03 Cs02 94.09(4) . 1_545 ?
Pb01 Br03 Cs02 87.15(3) . 2_764 ?
Pb01 Br03 Cs02 116.24(4) 3_554 1_545 ?
Cs02 Br03 Cs02 98.24(3) 1_545 2_764 ?
Pb01 Br04 Pb01 152.68(5) . 3_564 ?
Pb01 Br04 Cs02 82.91(3) . 2_764 ?
Pb01 Br04 Cs02 92.19(4) 3_564 2_764 ?
Pb01 Br06 Pb01 156.85(7) 4_755 . ?
Pb01 Br06 Cs02 100.98(3) . . ?
Pb01 Br06 Cs02 89.40(5) . 2_764 ?
Pb01 Br06 Cs02 100.98(3) 4_755 . ?
Pb01 Br06 Cs02 89.40(5) 4_755 2_764 ?
Cs02 Br06 Cs02 111.37(7) . 2_764 ?
C009 C007 C1 109.9(12) . . ?
C4 C007 C009 111.3(10) . . ?
C4 C007 C1 111.6(11) . . ?
C007 C009 C007 111.8(13) 4_655 . ?
N008 C4 C007 111.8(10) . . ?
C2 C1 C007 111.6(12) . . ?
C1 C2 C1 112.1(15) 4_655 . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.908(12)
2 0.092(12)

####################################################################### 
# 
# 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_mo_pbagcsbr_mach_300k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2193783'
loop_
_audit_author_name
_audit_author_address
ZJNUJQQ
;ZJNU
China
;
_audit_update_record             
;
2022-07-31 deposited with the CCDC.	2022-10-09 downloaded from the CCDC.
;
_audit_creation_date             2022-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Br14 Cs2 Pb4), 2(C7 H16 N)'
_chemical_formula_sum            'C14 H32 Br7 Cs N2 Pb2'
_chemical_formula_weight         1335.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.2272(17)
_cell_length_b                   45.395(10)
_cell_length_c                   8.290(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3096.1(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6124
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2.5
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    21.059
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.864
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1797
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            41472
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.990
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         1.794
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1818
_reflns_number_total             2746
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.765
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2746
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.000
_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)+(0.0059P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0873
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00D)
2.b Secondary CH2 refined with riding coordinates:
 C00B(H00E,H00F), C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B),
 C13(H13A,H13B)
2.c Idealised Me refined as rotating group:
 N008(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pb01 Pb 0.33992(4) 0.31645(2) -0.00377(4) 0.03113(14) Uani 1 1 d . . . . .
Br03 Br 0.31564(14) 0.38154(2) 0.03151(13) 0.0497(3) Uani 1 1 d . . . . .
Br04 Br 0.64042(13) 0.31365(2) 0.20043(13) 0.0522(3) Uani 1 1 d . . . . .
Br05 Br 0.03154(14) 0.31568(3) -0.19139(13) 0.0559(3) Uani 1 1 d . . . . .
N008 N -0.0910(10) 0.36931(18) 0.0719(11) 0.057(3) Uani 1 1 d . . . . .
H00A H -0.088672 0.350380 0.044119 0.068 Uiso 1 1 calc GR . . . .
H00B H -0.140298 0.371239 0.166855 0.068 Uiso 1 1 calc GR . . . .
H00C H 0.010119 0.376148 0.078939 0.068 Uiso 1 1 calc GR . . . .
C00A C -0.2275(15) 0.4164(3) 0.0056(12) 0.060(3) Uani 1 1 d . . . . .
H00D H -0.302831 0.413460 0.095736 0.071 Uiso 1 1 calc R . . . .
C00B C -0.1808(14) 0.3862(2) -0.0511(13) 0.057(3) Uani 1 1 d . . . . .
H00E H -0.278298 0.375405 -0.080355 0.068 Uiso 1 1 calc R . . . .
H00F H -0.113927 0.387923 -0.147058 0.068 Uiso 1 1 calc R . . . .
Br2 Br 0.3398(3) 0.250000 -0.0097(2) 0.0758(6) Uani 1 2 d S T P . .
Cs1 Cs -0.15407(19) 0.250000 0.00606(17) 0.1035(6) Uani 1 2 d S T P . .
C6 C -0.3240(15) 0.4331(3) -0.1245(15) 0.075(4) Uani 1 1 d . . . . .
H6A H -0.256730 0.435237 -0.219880 0.090 Uiso 1 1 calc R . . . .
H6B H -0.418740 0.421612 -0.154034 0.090 Uiso 1 1 calc R . . . .
C8 C -0.0913(16) 0.4350(2) 0.0704(17) 0.081(4) Uani 1 1 d . . . . .
H8A H -0.042237 0.425004 0.161782 0.097 Uiso 1 1 calc R . . . .
H8B H -0.008593 0.437156 -0.012155 0.097 Uiso 1 1 calc R . . . .
C10 C -0.1476(19) 0.4644(3) 0.1213(18) 0.101(5) Uani 1 1 d . . . . .
H10A H -0.054028 0.476124 0.152064 0.121 Uiso 1 1 calc R . . . .
H10B H -0.216135 0.462260 0.215807 0.121 Uiso 1 1 calc R . . . .
C12 C -0.239(2) 0.4803(3) -0.0047(18) 0.107(6) Uani 1 1 d . . . . .
H12A H -0.165991 0.485134 -0.092432 0.128 Uiso 1 1 calc R . . . .
H12B H -0.279922 0.498584 0.039955 0.128 Uiso 1 1 calc R . . . .
C13 C -0.378(2) 0.4630(3) -0.070(2) 0.111(6) Uani 1 1 d . . . . .
H13A H -0.425781 0.473534 -0.159983 0.133 Uiso 1 1 calc R . . . .
H13B H -0.460526 0.460932 0.012952 0.133 Uiso 1 1 calc R . . . .


_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
Pb01 Br03 2.9760(13) . ?
Pb01 Br04 2.9990(12) . ?
Pb01 Br04 3.0056(12) 6_556 ?
Pb01 Br05 2.9761(12) . ?
Pb01 Br05 2.9787(12) 6_655 ?
Pb01 Br2 3.0169(8) . ?
Br04 Cs1 3.7155(15) 1_655 ?
Br05 Cs1 3.7285(15) . ?
N008 C00B 1.473(13) . ?
C00A C00B 1.502(15) . ?
C00A C6 1.539(14) . ?
C00A C8 1.501(16) . ?
Br2 Cs1 4.166(3) 1_655 ?
Br2 Cs1 4.065(3) . ?
Br2 Cs1 4.115(3) 6_655 ?
Br2 Cs1 4.175(3) 6_656 ?
Cs1 Cs1 5.769(2) 6_556 ?
Cs1 Cs1 5.769(2) 6_656 ?
C6 C13 1.499(17) . ?
C8 C10 1.476(16) . ?
C10 C12 1.476(17) . ?
C12 C13 1.49(2) . ?

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
Br03 Pb01 Br04 92.40(3) . . ?
Br03 Pb01 Br04 85.59(3) . 6_556 ?
Br03 Pb01 Br05 90.33(3) . . ?
Br03 Pb01 Br05 97.50(3) . 6_655 ?
Br03 Pb01 Br2 173.90(4) . . ?
Br04 Pb01 Br04 88.63(2) . 6_556 ?
Br04 Pb01 Br2 88.35(4) 6_556 . ?
Br04 Pb01 Br2 88.11(4) . . ?
Br05 Pb01 Br04 176.70(3) 6_655 6_556 ?
Br05 Pb01 Br04 175.76(3) . . ?
Br05 Pb01 Br04 88.35(4) . 6_556 ?
Br05 Pb01 Br04 92.41(4) 6_655 . ?
Br05 Pb01 Br05 90.44(2) . 6_655 ?
Br05 Pb01 Br2 88.83(4) . . ?
Br05 Pb01 Br2 88.55(4) 6_655 . ?
Pb01 Br04 Pb01 157.02(4) . 6_656 ?
Pb01 Br04 Cs1 99.40(4) . 1_655 ?
Pb01 Br04 Cs1 98.47(4) 6_656 1_655 ?
Pb01 Br05 Pb01 153.43(5) . 6 ?
Pb01 Br05 Cs1 99.50(4) 6 . ?
Pb01 Br05 Cs1 97.42(4) . . ?
C00B C00A C6 111.3(9) . . ?
C8 C00A C00B 115.7(10) . . ?
C8 C00A C6 111.1(10) . . ?
N008 C00B C00A 112.7(9) . . ?
Pb01 Br2 Pb01 178.14(7) . 7_565 ?
Pb01 Br2 Cs1 89.07(4) . 6_656 ?
Pb01 Br2 Cs1 89.95(4) 7_565 1_655 ?
Pb01 Br2 Cs1 90.93(4) 7_565 6_655 ?
Pb01 Br2 Cs1 89.99(4) . . ?
Pb01 Br2 Cs1 89.99(4) 7_565 . ?
Pb01 Br2 Cs1 89.07(4) 7_565 6_656 ?
Pb01 Br2 Cs1 90.93(4) . 6_655 ?
Pb01 Br2 Cs1 89.95(4) . 1_655 ?
Cs1 Br2 Cs1 92.54(5) . 6_655 ?
Cs1 Br2 Cs1 91.10(5) 6_655 1_655 ?
Cs1 Br2 Cs1 178.61(7) 6_655 6_656 ?
Cs1 Br2 Cs1 87.51(5) 1_655 6_656 ?
Cs1 Br2 Cs1 88.85(5) . 6_656 ?
Cs1 Br2 Cs1 176.36(7) . 1_655 ?
Br04 Cs1 Br04 102.10(5) 7_465 1_455 ?
Br04 Cs1 Br05 75.81(3) 1_455 . ?
Br04 Cs1 Br05 75.81(3) 7_465 7_565 ?
Br04 Cs1 Br05 177.09(5) 7_465 . ?
Br04 Cs1 Br05 177.09(5) 1_455 7_565 ?
Br04 Cs1 Br2 117.95(4) 7_465 . ?
Br04 Cs1 Br2 63.82(3) 1_455 1_455 ?
Br04 Cs1 Br2 63.95(3) 1_455 6_556 ?
Br04 Cs1 Br2 117.95(4) 1_455 . ?
Br04 Cs1 Br2 63.95(3) 7_465 6_556 ?
Br04 Cs1 Br2 115.35(4) 7_465 6 ?
Br04 Cs1 Br2 115.35(4) 1_455 6 ?
Br04 Cs1 Br2 63.82(3) 7_465 1_455 ?
Br04 Cs1 Cs1 91.17(4) 7_465 6_656 ?
Br04 Cs1 Cs1 51.06(2) 7_465 6_556 ?
Br04 Cs1 Cs1 51.06(2) 1_455 6_556 ?
Br04 Cs1 Cs1 91.17(4) 1_455 6_656 ?
Br05 Cs1 Br05 106.21(5) . 7_565 ?
Br05 Cs1 Br2 64.28(3) . 6 ?
Br05 Cs1 Br2 64.95(3) 7_565 . ?
Br05 Cs1 Br2 113.30(4) 7_565 1_455 ?
Br05 Cs1 Br2 64.95(3) . . ?
Br05 Cs1 Br2 64.28(3) 7_565 6 ?
Br05 Cs1 Br2 116.35(4) . 6_556 ?
Br05 Cs1 Br2 116.35(4) 7_565 6_556 ?
Br05 Cs1 Br2 113.30(4) . 1_455 ?
Br05 Cs1 Cs1 126.86(2) 7_565 6_556 ?
Br05 Cs1 Cs1 126.86(2) . 6_556 ?
Br05 Cs1 Cs1 90.90(3) . 6_656 ?
Br05 Cs1 Cs1 90.90(3) 7_565 6_656 ?
Br2 Cs1 Br2 178.61(7) 6 6_556 ?
Br2 Cs1 Br2 87.50(5) 6 1_455 ?
Br2 Cs1 Br2 92.53(5) . 6_556 ?
Br2 Cs1 Br2 88.86(5) . 6 ?
Br2 Cs1 Br2 176.36(7) . 1_455 ?
Br2 Cs1 Br2 91.11(5) 1_455 6_556 ?
Br2 Cs1 Cs1 137.33(5) . 6_556 ?
Br2 Cs1 Cs1 135.21(4) 6 6_656 ?
Br2 Cs1 Cs1 46.18(5) 6_556 6_656 ?
Br2 Cs1 Cs1 133.81(5) 6 6_556 ?
Br2 Cs1 Cs1 44.80(4) 6_556 6_556 ?
Br2 Cs1 Cs1 46.31(3) 1_455 6_556 ?
Br2 Cs1 Cs1 46.36(3) . 6_656 ?
Br2 Cs1 Cs1 137.28(5) 1_455 6_656 ?
Cs1 Cs1 Cs1 90.97(4) 6_556 6_656 ?
C13 C6 C00A 112.8(10) . . ?
C10 C8 C00A 112.1(11) . . ?
C8 C10 C12 113.6(12) . . ?
C10 C12 C13 113.1(14) . . ?
C12 C13 C6 111.0(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
