# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2376464'
loop_
_audit_author_name
_audit_author_address
'Vishal Singh'
;Birla Institute of Technology, Mesra
India
;
_audit_update_record             
;
2024-08-08 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2023-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
'catena-[bis((4-bromophenyl)-N-methylmethanaminium) bis(μ-bromo)-bis(bromo)-lead(ii)]'
_chemical_formula_moiety         'Br4 Pb, 2(C8 H11 F N)'
_chemical_formula_sum            'C16 H22 Br4 F2 N2 Pb'
_chemical_formula_weight         807.18
_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'
F F 0.0171 0.0103 '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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.0826(6)
_cell_length_b                   8.8187(6)
_cell_length_c                   32.159(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2292.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6332
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.6
_shelx_estimated_absorpt_T_max   0.534
_shelx_estimated_absorpt_T_min   0.328
_exptl_absorpt_coefficient_mu    14.351
_exptl_absorpt_correction_T_max  0.523
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            6362
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.419
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  rigaku
_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                4537
_reflns_number_total             6362
_reflns_special_details          
;
 _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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.448
_refine_diff_density_min         -4.734
_refine_diff_density_rms         0.420
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         6362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1087P)²+20.9475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2313
_refine_special_details          
;
 Refined as a 2-component twin. 
 The twin law [0.135 -0.908 0, -1.081 -0.135 0, 0 0 -1] was identified
 from PLATON-TWINROTMAT which is a 10.59 degree rotation about [5 -4 0]
 in direct lattice. Using the twin law, HKLF5 reflection file format
 was generated and used for the final least squares refinement. The
 BASF value found to be 0.007. The R1 value reduced from 7.8% to 6.7%
 after twin refinement. 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.99301
 0.00699
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), N1(H1A,H1B)
3.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
3.d Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6)
;
_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 0.000000 0.59193(10) 0.250000 0.0322(4) Uani 1 2 d S T P . .
C1 C 0.4898(16) 0.3284(15) 0.4646(4) 0.057(6) Uani 1 1 d G . . . .
C2 C 0.3470(12) 0.4092(16) 0.4551(4) 0.063(6) Uani 1 1 d G . . . .
H2 H 0.246339 0.380780 0.466729 0.076 Uiso 1 1 calc R U . . .
C3 C 0.3547(11) 0.5323(15) 0.4282(5) 0.059(6) Uani 1 1 d G . . . .
H3 H 0.259211 0.586325 0.421819 0.070 Uiso 1 1 calc R U . . .
C4 C 0.5052(14) 0.5747(14) 0.4108(4) 0.047(6) Uani 1 1 d G . . . .
C5 C 0.6480(11) 0.4940(15) 0.4203(4) 0.057(6) Uani 1 1 d G . . . .
H5 H 0.748669 0.522398 0.408678 0.068 Uiso 1 1 calc R U . . .
C6 C 0.6403(13) 0.3709(15) 0.4472(4) 0.058(6) Uani 1 1 d G . . . .
H6 H 0.735801 0.316852 0.453588 0.069 Uiso 1 1 calc R U . . .
C7 C 0.514(2) 0.708(2) 0.3807(8) 0.055(6) Uani 1 1 d . . . . .
H7A H 0.456398 0.793938 0.392715 0.066 Uiso 1 1 calc R U . . .
H7B H 0.628802 0.736699 0.376836 0.066 Uiso 1 1 calc R U . . .
C8 C 0.510(2) 0.541(3) 0.3177(10) 0.069(7) Uani 1 1 d . . . . .
H8A H 0.453190 0.528970 0.291655 0.104 Uiso 1 1 calc R U . . .
H8B H 0.625351 0.557272 0.312722 0.104 Uiso 1 1 calc R U . . .
H8C H 0.494941 0.451799 0.334298 0.104 Uiso 1 1 calc R U . . .
Br2 Br -0.2681(2) 0.8160(2) 0.25468(7) 0.0510(7) Uani 1 1 d . . . . .
Br1 Br 0.0313(2) 0.5895(2) 0.34358(7) 0.0507(6) Uani 1 1 d . . . . .
F1 F 0.4824(15) 0.2099(19) 0.4899(6) 0.096(5) Uani 1 1 d . . . . .
N1 N 0.441(2) 0.6731(16) 0.3399(6) 0.061(5) Uani 1 1 d . . . . .
H1A H 0.452123 0.754311 0.323710 0.073 Uiso 1 1 calc R U . . .
H1B H 0.332831 0.657830 0.343447 0.073 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 Br2 2.9361(19) 3 ?
Pb1 Br2 3.076(2) 6_656 ?
Pb1 Br2 3.076(2) 8 ?
Pb1 Br2 2.9361(19) . ?
Pb1 Br1 3.020(2) 3 ?
Pb1 Br1 3.020(2) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 F1 1.327(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C7 1.52(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N1 1.47(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 N1 1.47(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?

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 Br2 95.42(9) 3 . ?
Br2 Pb1 Br2 94.597(10) 3 6_656 ?
Br2 Pb1 Br2 94.597(10) . 8 ?
Br2 Pb1 Br2 75.39(8) 8 6_656 ?
Br2 Pb1 Br2 169.98(9) . 6_656 ?
Br2 Pb1 Br2 169.98(9) 3 8 ?
Br2 Pb1 Br1 89.65(6) . 3 ?
Br2 Pb1 Br1 90.89(6) . . ?
Br2 Pb1 Br1 90.89(6) 3 3 ?
Br2 Pb1 Br1 89.65(6) 3 . ?
Br1 Pb1 Br2 89.81(6) . 8 ?
Br1 Pb1 Br2 89.55(6) 3 8 ?
Br1 Pb1 Br2 89.55(6) . 6_656 ?
Br1 Pb1 Br2 89.81(5) 3 6_656 ?
Br1 Pb1 Br1 179.19(8) 3 . ?
C2 C1 C6 120.0 . . ?
F1 C1 C2 120.1(10) . . ?
F1 C1 C6 119.9(11) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C7 120.2(11) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C7 119.7(11) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C4 C7 H7A 109.0 . . ?
C4 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N1 C7 C4 112.7(15) . . ?
N1 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
Pb1 Br2 Pb1 168.44(9) . 6_566 ?
C7 N1 C8 116.4(18) . . ?
C7 N1 H1A 108.2 . . ?
C7 N1 H1B 108.2 . . ?
C8 N1 H1A 108.2 . . ?
C8 N1 H1B 108.2 . . ?
H1A N1 H1B 107.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7A Br1 0.97 3.05 3.59(2) 116.4 8_665 yes
C8 H8A Br2 0.96 2.99 3.80(3) 142.2 6_656 yes
C8 H8B Br2 0.96 3.07 3.63(3) 118.9 1_655 yes
C8 H8B Br2 0.96 3.06 3.52(2) 111.6 8_655 yes
N1 H1A Br2 0.89 2.98 3.576(19) 126.2 3 yes
N1 H1A Br1 0.89 3.03 3.681(15) 131.8 8_665 yes
N1 H1B Br1 0.89 2.51 3.392(18) 171.2 . yes

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
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C7 178.9(16) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C7 N1 -72(2) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C7 N1 C8 -57(3) . . . . ?
C5 C4 C7 N1 106.8(16) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C7 C4 C5 C6 -178.9(16) . . . . ?
F1 C1 C2 C3 -179.3(17) . . . . ?
F1 C1 C6 C5 179.3(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.99301
2 0.00699

####################################################################### 
# 
# 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_bitm_off_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2427201'
loop_
_audit_author_name
_audit_author_address
'Vishal Singh'
;Birla Institute of Technology, Mesra
India
;
_audit_update_record             
;
2025-02-26 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2025-02-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'2-fluorophenyl-N-methylmethanaminium Lead Bromide'
_chemical_formula_moiety         'Br6 Pb2, 2(C8 H11 F N)'
_chemical_formula_sum            'C16 H22 Br6 F2 N2 Pb2'
_chemical_formula_weight         1174.19
_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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4391(8)
_cell_length_b                   7.4427(8)
_cell_length_c                   13.4802(15)
_cell_angle_alpha                99.917(2)
_cell_angle_beta                 99.902(2)
_cell_angle_gamma                108.295(2)
_cell_volume                     677.35(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.546
_shelx_estimated_absorpt_T_min   0.130
_exptl_absorpt_coefficient_mu    34.427
_exptl_absorpt_correction_T_max  0.502
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_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    2.879
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16396
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.313
_diffrn_reflns_theta_min         3.430
_diffrn_ambient_temperature      299.00
_diffrn_detector                 'CPAD area detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'Bruker Photon III'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms Diamond'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2389
_reflns_number_total             2401
_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       'Bruker SAINT V8.38A (Bruker AXS)'
_computing_data_collection       'Bruker APEX3 ver.2018.7-2(Bruker AXS)'
_computing_data_reduction        'Bruker SAINT V8.38A (Bruker AXS)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.109
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.304
_refine_ls_extinction_coef       0.0113(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   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0973P)²+7.1224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1602
_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) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C4 \\sim N1 \\sim C1 \\sim C2 \\sim C3 \\sim C8 \\sim C5 \\sim F1 \\sim C7
\\sim C6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
3. Rigid body (RIGU) restrains
 C4, N1, C1, C2, C3, C8, C5, F1, C7, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8)
4.c Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8)
4.d Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.500000 0.500000 0.500000 0.0382(3) Uani 1 2 d S . P . .
Pb2 Pb 1.000000 1.000000 0.500000 0.0381(3) Uani 1 2 d S . P . .
Br1 Br 0.8439(2) 0.8055(2) 0.66238(10) 0.0489(4) Uani 1 1 d . . . . .
Br2 Br 0.6945(2) 0.6562(2) 0.33760(9) 0.0488(4) Uani 1 1 d . . . . .
Br3 Br 0.7269(2) 0.2269(2) 0.51249(10) 0.0555(4) Uani 1 1 d . . . . .
N1 N 0.5773(15) 1.0763(15) 0.7321(8) 0.058(2) Uani 1 1 d . U . . .
H1A H 0.508862 1.129275 0.693443 0.070 Uiso 1 1 calc R U . . .
H1B H 0.625057 1.007735 0.689972 0.070 Uiso 1 1 calc R U . . .
C1 C 0.443(2) 0.941(2) 0.7771(9) 0.062(3) Uani 1 1 d . U . . .
H1C H 0.356107 0.830301 0.723016 0.093 Uiso 1 1 calc R U . . .
H1D H 0.368710 1.005942 0.810307 0.093 Uiso 1 1 calc R U . . .
H1E H 0.516716 0.897112 0.827235 0.093 Uiso 1 1 calc R U . . .
C2 C 0.743(3) 1.236(3) 0.8072(13) 0.104(4) Uani 1 1 d . U . . .
H2A H 0.828172 1.284910 0.763371 0.125 Uiso 1 1 calc R U . . .
H2B H 0.686599 1.334529 0.824647 0.125 Uiso 1 1 calc R U . . .
C3 C 0.863(2) 1.260(3) 0.8910(9) 0.124(4) Uani 1 1 d G U . . .
C4 C 0.8331(18) 1.232(3) 0.9872(11) 0.133(4) Uani 1 1 d G U . . .
C5 C 0.990(2) 1.249(3) 1.0657(8) 0.139(5) Uani 1 1 d G U . . .
H5 H 0.969853 1.230294 1.130076 0.167 Uiso 1 1 calc R U . . .
C6 C 1.175(2) 1.292(2) 1.0480(9) 0.139(5) Uani 1 1 d G U . . .
H6 H 1.280015 1.303049 1.100497 0.167 Uiso 1 1 calc R U . . .
C7 C 1.2048(18) 1.320(3) 0.9518(11) 0.136(5) Uani 1 1 d G U . . .
H7 H 1.329132 1.348682 0.939910 0.163 Uiso 1 1 calc R U . . .
C8 C 1.048(2) 1.303(2) 0.8733(8) 0.134(4) Uani 1 1 d G U . . .
H8 H 1.068084 1.321561 0.808900 0.160 Uiso 1 1 calc R U . . .
F1 F 0.670(2) 1.200(3) 1.0032(8) 0.152(5) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br1 3.0353(13) 2_666 ?
Pb1 Br1 3.0353(13) . ?
Pb1 Br2 3.0245(13) 2_666 ?
Pb1 Br2 3.0245(13) . ?
Pb1 Br3 3.0302(12) 2_666 ?
Pb1 Br3 3.0302(12) . ?
Pb2 Br1 3.0244(13) . ?
Pb2 Br1 3.0244(13) 2_776 ?
Pb2 Br2 3.0354(13) 2_776 ?
Pb2 Br2 3.0355(13) . ?
Pb2 Br3 3.0303(12) 2_766 ?
Pb2 Br3 3.0303(12) 1_565 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C1 1.474(16) . ?
N1 C2 1.481(18) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.26(2) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 F1 1.22(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 H8 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Pb1 Br1 180.00(5) . 2_666 ?
Br2 Pb1 Br1 87.36(4) 2_666 2_666 ?
Br2 Pb1 Br1 92.64(3) 2_666 . ?
Br2 Pb1 Br1 87.36(4) . . ?
Br2 Pb1 Br1 92.64(3) . 2_666 ?
Br2 Pb1 Br2 180.00(2) 2_666 . ?
Br2 Pb1 Br3 91.18(4) . . ?
Br2 Pb1 Br3 88.82(4) . 2_666 ?
Br2 Pb1 Br3 91.18(4) 2_666 2_666 ?
Br2 Pb1 Br3 88.82(4) 2_666 . ?
Br3 Pb1 Br1 86.99(4) 2_666 2_666 ?
Br3 Pb1 Br1 93.01(4) 2_666 . ?
Br3 Pb1 Br1 86.99(4) . . ?
Br3 Pb1 Br1 93.01(4) . 2_666 ?
Br3 Pb1 Br3 180.00(6) 2_666 . ?
Br1 Pb2 Br1 180.0 . 2_776 ?
Br1 Pb2 Br2 92.64(4) . 2_776 ?
Br1 Pb2 Br2 92.64(4) 2_776 . ?
Br1 Pb2 Br2 87.36(4) 2_776 2_776 ?
Br1 Pb2 Br2 87.36(4) . . ?
Br1 Pb2 Br3 88.88(4) 2_776 2_766 ?
Br1 Pb2 Br3 88.88(4) . 1_565 ?
Br1 Pb2 Br3 91.12(4) 2_776 1_565 ?
Br1 Pb2 Br3 91.12(4) . 2_766 ?
Br2 Pb2 Br2 180.0 2_776 . ?
Br3 Pb2 Br2 93.04(4) 2_766 2_776 ?
Br3 Pb2 Br2 86.96(4) 1_565 2_776 ?
Br3 Pb2 Br2 86.96(4) 2_766 . ?
Br3 Pb2 Br2 93.04(4) 1_565 . ?
Br3 Pb2 Br3 180.0 2_766 1_565 ?
Pb2 Br1 Pb1 91.98(3) . . ?
Pb1 Br2 Pb2 91.97(3) . . ?
Pb1 Br3 Pb2 168.70(6) . 1_545 ?
H1A N1 H1B 107.4 . . ?
C1 N1 H1A 108.3 . . ?
C1 N1 H1B 108.3 . . ?
C1 N1 C2 116.0(11) . . ?
C2 N1 H1A 108.3 . . ?
C2 N1 H1B 108.3 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
N1 C2 H2A 102.5 . . ?
N1 C2 H2B 102.5 . . ?
H2A C2 H2B 104.9 . . ?
C3 C2 N1 138(2) . . ?
C3 C2 H2A 102.5 . . ?
C3 C2 H2B 102.5 . . ?
C2 C3 C4 131.0(14) . . ?
C2 C3 C8 108.7(14) . . ?
C4 C3 C8 120.0 . . ?
C3 C4 C5 120.0 . . ?
F1 C4 C3 119.5(14) . . ?
F1 C4 C5 120.4(14) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?

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 -60(4) . . . . ?
N1 C2 C3 C8 114(3) . . . . ?
C1 N1 C2 C3 40(3) . . . . ?
C2 C3 C4 C5 173(2) . . . . ?
C2 C3 C4 F1 -9(2) . . . . ?
C2 C3 C8 C7 -174.4(18) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C8 C3 C4 F1 178(2) . . . . ?
F1 C4 C5 C6 -178(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Slow Evaporation of solvent at room temperature'
