# Electronic Supplementary Material (ESI) 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_1D
_database_code_depnum_ccdc_archive 'CCDC 2322303'
loop_
_audit_author_name
_audit_author_address
'Congcong Chen'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-03-07 downloaded from the CCDC.
;
_audit_creation_date             2023-11-18
_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            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br3 Pb, C6 H8 N'
_chemical_formula_sum            'C6 H8 Br3 N Pb'
_chemical_formula_weight         541.05
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2259(8)
_cell_length_b                   8.0298(8)
_cell_length_c                   15.4072(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.667(3)
_cell_angle_gamma                90
_cell_volume                     1109.08(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.370
_cell_measurement_theta_min      2.272
_shelx_estimated_absorpt_T_max   0.189
_shelx_estimated_absorpt_T_min   0.145
_exptl_absorpt_coefficient_mu    25.965
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.1604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1665 before and 0.0768 after correction.
The Ratio of minimum to maximum transmission is 0.2152.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.096
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17279
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.370
_diffrn_reflns_theta_min         2.272
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1935
_reflns_number_total             2034
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.961
_refine_diff_density_min         -5.675
_refine_diff_density_rms         0.931
_refine_ls_extinction_coef       0.0056(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2034
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.148
_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)+(0.1520P)²+0.0890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.1909
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Pb1) \\sim Ueq, Uanis(Br1) \\sim Ueq, Uanis(Br2) \\sim Ueq, Uanis(Br3)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C4(H4), C5(H5), C6(H6)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 1.00668(4) 0.54859(5) 0.24440(3) 0.0128(3) Uani 1 1 d . U . . .
Br1 Br 0.84292(12) 0.74179(13) 0.34335(7) 0.0157(4) Uani 1 1 d . U . . .
Br2 Br 0.75117(12) 0.32697(13) 0.20325(8) 0.0170(4) Uani 1 1 d . U . . .
Br3 Br 1.12537(13) 0.34788(12) 0.39934(7) 0.0166(4) Uani 1 1 d . U . . .
N1 N 0.7183(11) 0.3621(11) 0.4371(7) 0.020(2) Uani 1 1 d . U . . .
H1 H 0.755592 0.463492 0.442179 0.024 Uiso 1 1 calc R U . . .
C1 C 0.4956(15) 0.4941(18) 0.3492(11) 0.035(3) Uani 1 1 d . U . . .
H1A H 0.448872 0.546951 0.393063 0.052 Uiso 1 1 calc R U . . .
H1B H 0.418590 0.464016 0.295988 0.052 Uiso 1 1 calc R U . . .
H1C H 0.566298 0.571840 0.332526 0.052 Uiso 1 1 calc R U . . .
C2 C 0.5756(13) 0.3425(14) 0.3885(8) 0.016(2) Uani 1 1 d . U . . .
C3 C 0.5202(15) 0.1822(14) 0.3813(9) 0.022(2) Uani 1 1 d . U . . .
H3 H 0.420433 0.162804 0.349075 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6074(15) 0.0483(13) 0.4202(9) 0.023(3) Uani 1 1 d . U . . .
H4 H 0.568294 -0.061583 0.413394 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7506(15) 0.0764(16) 0.4687(9) 0.024(3) Uani 1 1 d . U . . .
H5 H 0.811079 -0.014076 0.495728 0.028 Uiso 1 1 calc R U . . .
C6 C 0.8067(14) 0.2378(14) 0.4781(8) 0.020(2) Uani 1 1 d . U . . .
H6 H 0.904645 0.259831 0.512435 0.023 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 2.8465(11) . ?
Pb1 Br2 2.9016(11) . ?
Pb1 Br2 3.1285(12) 2_755 ?
Pb1 Br3 2.8740(12) . ?
N1 H1 0.8800 . ?
N1 C2 1.361(16) . ?
N1 C6 1.348(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.477(17) . ?
C2 C3 1.380(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(18) . ?
C6 H6 0.9500 . ?

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
Br1 Pb1 Br2 84.81(3) . 2_755 ?
Br1 Pb1 Br2 86.83(3) . . ?
Br1 Pb1 Br3 90.40(3) . . ?
Br2 Pb1 Br2 171.25(3) . 2_755 ?
Br3 Pb1 Br2 94.46(3) . 2_755 ?
Br3 Pb1 Br2 88.17(3) . . ?
Pb1 Br2 Pb1 83.57(3) . 2_745 ?
C2 N1 H1 117.6 . . ?
C6 N1 H1 117.6 . . ?
C6 N1 C2 124.8(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 117.1(10) . . ?
N1 C2 C3 116.3(10) . . ?
C3 C2 C1 126.6(12) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(12) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(11) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(11) . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 118.2(12) . . ?
N1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?

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
N1 C2 C3 C4 -1.3(18) . . . . ?
C1 C2 C3 C4 179.0(13) . . . . ?
C2 N1 C6 C5 1.7(17) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 N1 -1.4(18) . . . . ?
C6 N1 C2 C1 179.4(12) . . . . ?
C6 N1 C2 C3 -0.3(17) . . . . ?

_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_I
_database_code_depnum_ccdc_archive 'CCDC 2322304'
loop_
_audit_author_name
_audit_author_address
'Congcong Chen'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-03-07 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6 H8 Br5 N1 Pb2'
_chemical_formula_weight         908
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_cell_length_a                   4.1469(3)
_cell_length_b                   15.7371(14)
_cell_length_c                   11.2013(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.806(7)
_cell_angle_gamma                90
_cell_volume                     720.32(11)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.779(11) 1 0 0 0 1 0 0 0 1
2 0.221(11) -1 0 1 0 -1 0 0 0 1

_cell_formula_units_Z            2

_cell_measurement_reflns_used    4299
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      32.37
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    4.1866
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             780

_exptl_absorpt_coefficient_mu    37.176
_exptl_crystal_description       block
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.083
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_T_max  0.041
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            11178
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         33.65
_diffrn_reflns_theta_full        30.8
_diffrn_measured_fraction_theta_max 0.83
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             2568
_reflns_number_gt                2161
_reflns_threshold_expression     I>2σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_gt          0.1013
_refine_ls_R_factor_all          0.0850
_refine_ls_wR_factor_ref         0.1075
_refine_ls_goodness_of_fit_ref   3.42
_refine_ls_goodness_of_fit_gt    3.52
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         2568
_refine_ls_number_parameters     92
_refine_ls_number_restraints     14
_refine_ls_number_constraints    69
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0276
_refine_ls_shift/su_mean         0.0059
_refine_diff_density_max         5.41
_refine_diff_density_min         -4.15
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details 
;  1225 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Br -0.2901 2.4595 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Pb -3.3944 10.1111 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
N1 . C2 . 1.38 0.001
C2 . C1 . 1.38 0.001
C1 . C6 . 1.38 0.001
C6 . C5 . 1.38 0.001
C5 . C3 . 1.38 0.001
C3 . N1 . 1.38 0.001

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
N1 . C2 . C1 . 120 0.01
C2 . C1 . C6 . 120 0.01
C1 . C6 . C5 . 120 0.01
C6 . C5 . C3 . 120 0.01
C5 . C3 . N1 . 120 0.01
C3 . N1 . C2 . 120 0.01
N1 . C3 . C4 . 120 0.01
C5 . C3 . C4 . 120 0.01

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.8136(12) 0.37365(17) 0.1414(4) Uani 0.0360(12) 2 1 d . . .
Pb2 Pb 0.8117(10) 0.68826(16) 0.1416(4) Uani 0.0359(12) 2 1 d . . .
Br1 Br 0.3174(13) 0.5302(10) 0.1799(4) Uani 0.0394(13) 2 1 d . . .
Br2 Br 0.390(3) 0.3093(7) 0.3161(10) Uani 0.039(3) 2 1 d . . .
Br3 Br 0.783(3) 0.1917(8) 0.0666(10) Uani 0.035(3) 2 1 d . . .
Br4 Br 0.386(2) 0.7537(6) 0.3167(11) Uani 0.034(3) 2 1 d . . .
Br5 Br 0.783(3) 0.8681(8) 0.0661(9) Uani 0.034(3) 2 1 d . . .
C1 C -0.130(3) 0.5022(6) 0.4717(11) Uani 0.045(7) 2 1 d . . .
C2 C -0.027(4) 0.5832(5) 0.5065(13) Uani 0.045(7) 2 1 d . . .
C3 C 0.354(2) 0.5256(3) 0.6708(7) Uani 0.045(7) 2 1 d . . .
C4 C 0.6296(17) 0.5386(5) 0.7803(6) Uani 0.045(7) 2 1 d . . .
C5 C 0.254(4) 0.4445(3) 0.6349(13) Uani 0.045(7) 2 1 d . . .
C6 C 0.013(5) 0.4328(4) 0.5349(17) Uani 0.045(7) 2 1 d . . .
N1 N 0.212(4) 0.5949(3) 0.6071(14) Uani 0.045(7) 2 1 d . . .
H1c1 H -0.302049 0.494122 0.403431 Uiso 0.0534 2 1 d . . .
H1c2 H -0.121516 0.631347 0.460836 Uiso 0.0534 2 1 d . . .
H1c4 H 0.837368 0.537705 0.753375 Uiso 0.0534 2 1 d . . .
H2c4 H 0.600969 0.592299 0.817633 Uiso 0.0534 2 1 d . . .
H3c4 H 0.622333 0.493753 0.837901 Uiso 0.0534 2 1 d . . .
H1c5 H 0.351596 0.396279 0.679451 Uiso 0.0534 2 1 d . . .
H1c6 H -0.054711 0.376417 0.509277 Uiso 0.0534 2 1 d . . .
H1n1 H 0.273115 0.646044 0.630226 Uiso 0.0534 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb1 Br1 . . 3.286(13) ?
Pb1 Br1 . 1_655 3.211(13) ?
Pb1 Br2 . . 3.018(14) ?
Pb1 Br2 . 1_655 2.996(12) ?
Pb1 Br3 . . 2.980(13) ?
Pb1 Br5 . 2_645 3.093(11) ?
Pb1 Br5 . 2_745 3.088(13) ?
Pb2 Br1 . . 3.297(13) ?
Pb2 Br1 . 1_655 3.234(13) ?
Pb2 Br3 . 2_655 3.094(11) ?
Pb2 Br3 . 2_755 3.098(13) ?
Pb2 Br4 . . 3.035(13) ?
Pb2 Br4 . 1_655 2.997(11) ?
Pb2 Br5 . . 2.951(12) ?
Br2 N1 . 2_646 3.790(14) ?
C1 C2 . . 1.379(13) ?
C1 C6 . . 1.380(16) ?
C1 H1c1 . . 0.96 ?
C2 N1 . . 1.38(2) ?
C2 H1c2 . . 0.96 ?
C3 C4 . . 1.542(10) ?
C3 C5 . . 1.380(9) ?
C3 N1 . . 1.380(12) ?
C4 H1c4 . . 0.96 ?
C4 H2c4 . . 0.96 ?
C4 H3c4 . . 0.96 ?
C5 C6 . . 1.38(2) ?
C5 H1c5 . . 0.96 ?
C6 H1c6 . . 0.96 ?
N1 H1n1 . . 0.87 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br1 Pb1 Br1 . . 1_655 79.3(3) ?
Br1 Pb1 Br2 . . . 73.7(3) ?
Br1 Pb1 Br2 . . 1_655 128.0(3) ?
Br1 Pb1 Br3 . . . 139.5(3) ?
Br1 Pb1 Br5 . . 2_645 71.4(3) ?
Br1 Pb1 Br5 . . 2_745 123.5(3) ?
Br1 Pb1 Br2 1_655 . . 127.4(3) ?
Br1 Pb1 Br2 1_655 . 1_655 75.1(3) ?
Br1 Pb1 Br3 1_655 . . 140.4(3) ?
Br1 Pb1 Br5 1_655 . 2_645 122.8(3) ?
Br1 Pb1 Br5 1_655 . 2_745 72.5(3) ?
Br2 Pb1 Br2 . . 1_655 87.2(4) ?
Br2 Pb1 Br3 . . . 81.9(3) ?
Br2 Pb1 Br5 . . 2_645 89.9(3) ?
Br2 Pb1 Br5 . . 2_745 158.2(3) ?
Br2 Pb1 Br3 1_655 . . 81.3(3) ?
Br2 Pb1 Br5 1_655 . 2_645 158.1(3) ?
Br2 Pb1 Br5 1_655 . 2_745 90.4(4) ?
Br3 Pb1 Br5 . . 2_645 76.8(3) ?
Br3 Pb1 Br5 . . 2_745 76.3(3) ?
Br5 Pb1 Br5 2_645 . 2_745 84.3(3) ?
Br1 Pb2 Br1 . . 1_655 78.8(3) ?
Br1 Pb2 Br3 . . 2_655 71.2(3) ?
Br1 Pb2 Br3 . . 2_755 122.7(3) ?
Br1 Pb2 Br4 . . . 74.3(3) ?
Br1 Pb2 Br4 . . 1_655 128.0(3) ?
Br1 Pb2 Br5 . . . 139.9(3) ?
Br1 Pb2 Br3 1_655 . 2_655 122.0(3) ?
Br1 Pb2 Br3 1_655 . 2_755 72.0(3) ?
Br1 Pb2 Br4 1_655 . . 127.7(3) ?
Br1 Pb2 Br4 1_655 . 1_655 75.7(3) ?
Br1 Pb2 Br5 1_655 . . 140.3(3) ?
Br3 Pb2 Br3 2_655 . 2_755 84.1(3) ?
Br3 Pb2 Br4 2_655 . . 90.2(3) ?
Br3 Pb2 Br4 2_655 . 1_655 158.4(3) ?
Br3 Pb2 Br5 2_655 . . 77.2(3) ?
Br3 Pb2 Br4 2_755 . . 158.5(3) ?
Br3 Pb2 Br4 2_755 . 1_655 90.9(3) ?
Br3 Pb2 Br5 2_755 . . 76.6(3) ?
Br4 Pb2 Br4 . . 1_655 86.9(3) ?
Br4 Pb2 Br5 . . . 81.9(3) ?
Br4 Pb2 Br5 1_655 . . 81.2(3) ?
Pb1 Br1 Pb1 1_455 . . 79.3(4) ?
Pb1 Br1 Pb2 1_455 . 1_455 100.36(17) ?
Pb1 Br1 Pb2 1_455 . . 164.96(19) ?
Pb1 Br1 Pb2 . . 1_455 164.93(19) ?
Pb1 Br1 Pb2 . . . 97.54(17) ?
Pb2 Br1 Pb2 1_455 . . 78.8(4) ?
Pb1 Br2 Pb1 1_455 . . 87.2(3) ?
Pb1 Br2 N1 1_455 . 2_646 135.8(4) ?
Pb1 Br2 N1 . . 2_646 99.6(4) ?
Pb1 Br3 Pb2 . . 2_645 102.6(4) ?
Pb1 Br3 Pb2 . . 2_745 103.1(4) ?
Pb2 Br3 Pb2 2_645 . 2_745 84.1(3) ?
Pb2 Br4 Pb2 1_455 . . 86.9(3) ?
Pb1 Br5 Pb1 2_655 . 2_755 84.3(3) ?
Pb1 Br5 Pb2 2_655 . . 103.4(4) ?
Pb1 Br5 Pb2 2_755 . . 104.0(4) ?
C2 C1 C6 . . . 120.0(12) ?
C2 C1 H1c1 . . . 120 ?
C6 C1 H1c1 . . . 120 ?
C1 C2 N1 . . . 120.0(9) ?
C1 C2 H1c2 . . . 120 ?
N1 C2 H1c2 . . . 120 ?
C4 C3 C5 . . . 120.0(8) ?
C4 C3 N1 . . . 120.0(7) ?
C5 C3 N1 . . . 120.0(10) ?
C3 C4 H1c4 . . . 109.47 ?
C3 C4 H2c4 . . . 109.47 ?
C3 C4 H3c4 . . . 109.47 ?
H1c4 C4 H2c4 . . . 109.47 ?
H1c4 C4 H3c4 . . . 109.47 ?
H2c4 C4 H3c4 . . . 109.47 ?
C3 C5 C6 . . . 120.0(8) ?
C3 C5 H1c5 . . . 120 ?
C6 C5 H1c5 . . . 120 ?
C1 C6 C5 . . . 120.0(9) ?
C1 C6 H1c6 . . . 120 ?
C5 C6 H1c6 . . . 120 ?
Br2 N1 C2 2_656 . . 121.9(6) ?
Br2 N1 C3 2_656 . . 117.1(8) ?
Br2 N1 H1n1 2_656 . . 9.98 ?
C2 N1 C3 . . . 120.0(7) ?
C2 N1 H1n1 . . . 120 ?
C3 N1 H1n1 . . . 120 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4 H1c4 C3 . . 1_655 0.96 2.48 3.437(13) 174.88 ?
C5 H1c5 Br4 . . 2_646 0.96 2.49 3.357(13) 150.03 ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



