# Supplementary Information (SI) for Dalton Transactions.
# 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_mo_cxy2067_0ma
_database_code_depnum_ccdc_archive 'CCDC 2541126'
loop_
_audit_author_name
_audit_author_address
'Chang Xiaoyong'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2026-03-25 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2024-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            'Acetamidinium lead bromide'
_chemical_name_systematic        'Acetamidinium bromoplumbate'
_chemical_formula_moiety         'Br5 Pb, 3(C2 H7 N2)'
_chemical_formula_sum            'C6 H21 Br5 N6 Pb'
_chemical_formula_weight         784.03
_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                   18.550(3)
_cell_length_b                   9.2337(15)
_cell_length_c                   11.9729(18)
_cell_angle_alpha                90
_cell_angle_beta                 100.272(6)
_cell_angle_gamma                90
_cell_volume                     2017.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9572
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.30
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.256
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1355 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.4333.
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    2.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            76176
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.488
_diffrn_reflns_theta_min         2.803
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ 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                4633
_reflns_number_total             6140
_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       'Apex3 (Bruker 2018)'
_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  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         2.597
_refine_diff_density_min         -2.224
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       0.00194(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         6140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.069
_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)+(0.0584P)²+9.1527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1222
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N4(H4A,H4B), N6(H6A,H6B), N1(H1A,H1B), N3(H3A,H3B), N5(H5A,H5B)
2.b Idealised Me refined as rotating group:
 C4(H4C,H4D,H4E), C2(H2C,H2D,H2E), C6(H6C,H6D,H6E)
;
_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 0.22891(2) 0.23165(3) 0.30684(2) 0.03184(10) Uani 1 1 d . . . . .
Br1 Br 0.21997(5) 0.20177(10) 0.05380(6) 0.0496(2) Uani 1 1 d . . . . .
Br2 Br 0.12580(5) -0.01430(11) 0.30297(8) 0.0600(2) Uani 1 1 d . . . . .
Br3 Br 0.36465(5) 0.03940(11) 0.36441(9) 0.0624(3) Uani 1 1 d . . . . .
Br4 Br 0.11398(5) 0.45154(10) 0.24793(8) 0.0558(2) Uani 1 1 d . . . . .
Br5 Br 0.33967(6) 0.47102(11) 0.31074(9) 0.0638(3) Uani 1 1 d . . . . .
N2 N 0.0864(4) 0.5851(8) 0.5171(6) 0.0522(17) Uani 1 1 d . . . . .
H2A H 0.104422 0.529738 0.471321 0.063 Uiso 1 1 calc R U . . .
H2B H 0.101609 0.578369 0.589090 0.063 Uiso 1 1 calc R U . . .
N4 N 0.2324(5) 0.8919(9) 0.5614(6) 0.069(2) Uani 1 1 d . . . . .
H4A H 0.202721 0.942855 0.513652 0.083 Uiso 1 1 calc R U . . .
H4B H 0.245626 0.921770 0.630078 0.083 Uiso 1 1 calc R U . . .
N6 N 0.4105(5) 0.2397(13) 0.6073(10) 0.098(4) Uani 1 1 d . . . . .
H6A H 0.383579 0.251638 0.658078 0.117 Uiso 1 1 calc R U . . .
H6B H 0.396445 0.182473 0.550962 0.117 Uiso 1 1 calc R U . . .
N1 N 0.0119(4) 0.6906(8) 0.3669(6) 0.0514(17) Uani 1 1 d . . . . .
H1A H 0.029623 0.635726 0.320534 0.062 Uiso 1 1 calc R U . . .
H1B H -0.021488 0.752985 0.341468 0.062 Uiso 1 1 calc R U . . .
C1 C 0.0358(4) 0.6792(8) 0.4774(6) 0.0391(15) Uani 1 1 d . . . . .
N3 N 0.2382(5) 0.7209(8) 0.4256(7) 0.062(2) Uani 1 1 d . . . . .
H3A H 0.208618 0.769930 0.376290 0.074 Uiso 1 1 calc R U . . .
H3B H 0.255459 0.639807 0.406788 0.074 Uiso 1 1 calc R U . . .
C3 C 0.2572(5) 0.7702(9) 0.5300(7) 0.0487(19) Uani 1 1 d . . . . .
C4 C 0.3099(7) 0.6831(13) 0.6134(10) 0.084(3) Uani 1 1 d . . . . .
H4C H 0.355619 0.733816 0.631497 0.126 Uiso 1 1 calc R U . . .
H4D H 0.317704 0.590736 0.580688 0.126 Uiso 1 1 calc R U . . .
H4E H 0.289924 0.668934 0.681242 0.126 Uiso 1 1 calc R U . . .
C5 C 0.4718(5) 0.3077(12) 0.6155(8) 0.059(2) Uani 1 1 d . . . . .
N5 N 0.4943(5) 0.3957(12) 0.7010(8) 0.088(3) Uani 1 1 d . . . . .
H5A H 0.467873 0.408539 0.752330 0.105 Uiso 1 1 calc R U . . .
H5B H 0.535355 0.440414 0.705474 0.105 Uiso 1 1 calc R U . . .
C2 C 0.0039(6) 0.7737(11) 0.5539(9) 0.064(3) Uani 1 1 d . . . . .
H2C H 0.001151 0.722477 0.622841 0.095 Uiso 1 1 calc R U . . .
H2D H -0.044470 0.802380 0.517989 0.095 Uiso 1 1 calc R U . . .
H2E H 0.033979 0.858145 0.571149 0.095 Uiso 1 1 calc R U . . .
C6 C 0.5172(6) 0.2865(11) 0.5299(9) 0.063(2) Uani 1 1 d . . . . .
H6C H 0.543134 0.196462 0.543474 0.095 Uiso 1 1 calc R U . . .
H6D H 0.551617 0.364630 0.533321 0.095 Uiso 1 1 calc R U . . .
H6E H 0.486716 0.284312 0.456082 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br1 3.0533(9) 4_566 ?
Pb1 Br1 3.0172(8) . ?
Pb1 Br2 2.9642(10) . ?
Pb1 Br3 3.0573(10) . ?
Pb1 Br4 2.9375(10) . ?
Pb1 Br5 3.0123(10) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C1 1.305(10) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C3 1.296(11) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C5 1.287(13) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.322(10) . ?
C1 C2 1.465(12) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C3 1.318(11) . ?
C3 C4 1.499(14) . ?
C4 H4C 0.9600 . ?
C4 H4D 0.9600 . ?
C4 H4E 0.9600 . ?
C5 N5 1.314(14) . ?
C5 C6 1.451(14) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
C2 H2C 0.9600 . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C6 H6C 0.9600 . ?
C6 H6D 0.9600 . ?
C6 H6E 0.9600 . ?

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 171.13(3) . 4_566 ?
Br1 Pb1 Br3 93.95(3) . . ?
Br1 Pb1 Br3 94.78(3) 4_566 . ?
Br2 Pb1 Br1 89.68(3) . . ?
Br2 Pb1 Br1 91.32(3) . 4_566 ?
Br2 Pb1 Br3 93.55(3) . . ?
Br2 Pb1 Br5 177.19(3) . . ?
Br4 Pb1 Br1 85.09(3) . . ?
Br4 Pb1 Br1 86.04(3) . 4_566 ?
Br4 Pb1 Br2 95.00(3) . . ?
Br4 Pb1 Br3 171.39(3) . . ?
Br4 Pb1 Br5 87.73(3) . . ?
Br5 Pb1 Br1 89.88(3) . . ?
Br5 Pb1 Br1 89.54(3) . 4_566 ?
Br5 Pb1 Br3 83.71(3) . . ?
Pb1 Br1 Pb1 162.03(4) . 4_565 ?
H2A N2 H2B 120.0 . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C3 N4 H4A 120.0 . . ?
C3 N4 H4B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C5 N6 H6A 120.0 . . ?
C5 N6 H6B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
N2 C1 N1 120.6(8) . . ?
N2 C1 C2 120.9(8) . . ?
N1 C1 C2 118.5(8) . . ?
H3A N3 H3B 120.0 . . ?
C3 N3 H3A 120.0 . . ?
C3 N3 H3B 120.0 . . ?
N4 C3 N3 121.7(9) . . ?
N4 C3 C4 119.7(9) . . ?
N3 C3 C4 118.6(9) . . ?
C3 C4 H4C 109.5 . . ?
C3 C4 H4D 109.5 . . ?
C3 C4 H4E 109.5 . . ?
H4C C4 H4D 109.5 . . ?
H4C C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
N6 C5 N5 120.9(11) . . ?
N6 C5 C6 119.7(11) . . ?
N5 C5 C6 119.4(9) . . ?
C5 N5 H5A 120.0 . . ?
C5 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C1 C2 H2C 109.5 . . ?
C1 C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
H2C C2 H2D 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
C5 C6 H6C 109.5 . . ?
C5 C6 H6D 109.5 . . ?
C5 C6 H6E 109.5 . . ?
H6C C6 H6D 109.5 . . ?
H6C C6 H6E 109.5 . . ?
H6D C6 H6E 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_cxy2174_0ma
_database_code_depnum_ccdc_archive 'CCDC 2548175'
loop_
_audit_author_name
_audit_author_address
'Chang Xiaoyong'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2026-04-21 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2026-04-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2026.04.10 svn.r48fbca5a for OlexSys, GUI svn.r7537)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Acetamidinium bromoplumbate'
_chemical_formula_moiety         'Br5 Pb, 3(C2 H7 N2)'
_chemical_formula_sum            'C6 H21 Br5 N6 Pb'
_chemical_formula_weight         784.03
_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                   18.9112(13)
_cell_length_b                   9.0412(6)
_cell_length_c                   11.7688(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.974(3)
_cell_angle_gamma                90
_cell_volume                     1975.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.074
_shelx_estimated_absorpt_T_min   0.053
_exptl_absorpt_coefficient_mu    18.649
_exptl_absorpt_correction_T_max  0.0998
_exptl_absorpt_correction_T_min  0.0249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1664 before and 0.0874 after correction.
The Ratio of minimum to maximum transmission is 0.2495.
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    2.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            40772
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.194
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω and φ 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                4033
_reflns_number_total             4527
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.446
_refine_diff_density_min         -2.590
_refine_diff_density_rms         0.326
_refine_ls_extinction_coef       0.00087(12)
_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   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.053
_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)+(0.0663P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.0997
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B)
2.b Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E), C3(H3C,H3D,H3E), C5(H5C,H5D,H5E)
;
_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 0.22804(2) 0.27797(2) 0.31453(2) 0.01296(10) Uani 1 1 d . . . . .
Br1 Br 0.11715(3) 0.04878(6) 0.24522(5) 0.01701(15) Uani 1 1 d . . . . .
Br2 Br 0.34028(3) 0.03563(6) 0.31397(5) 0.01688(15) Uani 1 1 d . . . . .
Br3 Br 0.36486(3) 0.46809(7) 0.37805(5) 0.02000(15) Uani 1 1 d . . . . .
Br4 Br 0.12076(3) 0.51821(6) 0.31313(5) 0.01807(15) Uani 1 1 d . . . . .
Br5 Br 0.22173(3) 0.31716(7) 0.06447(5) 0.01886(15) Uani 1 1 d . . . . .
N1 N 0.0094(3) -0.1844(6) 0.3642(4) 0.0196(11) Uani 1 1 d . . . . .
H1A H 0.029365 -0.131759 0.315846 0.024 Uiso 1 1 calc R U . . .
H1B H -0.026798 -0.243841 0.337522 0.024 Uiso 1 1 calc R U . . .
N2 N 0.0867(3) -0.0884(6) 0.5177(5) 0.0204(11) Uani 1 1 d . . . . .
H2A H 0.107461 -0.034650 0.470966 0.025 Uiso 1 1 calc R U . . .
H2B H 0.102084 -0.083419 0.593005 0.025 Uiso 1 1 calc R U . . .
C1 C -0.0012(4) -0.2656(7) 0.5556(6) 0.0220(14) Uani 1 1 d . . . . .
H1C H -0.045712 -0.309209 0.512368 0.033 Uiso 1 1 calc R U . . .
H1D H -0.012355 -0.202864 0.617689 0.033 Uiso 1 1 calc R U . . .
H1E H 0.031769 -0.344691 0.589063 0.033 Uiso 1 1 calc R U . . .
C2 C 0.0336(3) -0.1744(6) 0.4757(5) 0.0174(12) Uani 1 1 d . . . . .
N3 N 0.4058(3) 0.2415(7) 0.6143(5) 0.0296(14) Uani 1 1 d . . . . .
H3A H 0.379223 0.226687 0.667128 0.036 Uiso 1 1 calc R U . . .
H3B H 0.390113 0.299924 0.555077 0.036 Uiso 1 1 calc R U . . .
N4 N 0.4924(3) 0.0892(6) 0.7118(5) 0.0288(13) Uani 1 1 d . . . . .
H4A H 0.466481 0.073404 0.765269 0.035 Uiso 1 1 calc R U . . .
H4B H 0.534705 0.046323 0.717165 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5111(4) 0.2023(7) 0.5332(6) 0.0229(14) Uani 1 1 d . . . . .
H3C H 0.539136 0.293533 0.550137 0.034 Uiso 1 1 calc R U . . .
H3D H 0.478909 0.211326 0.457716 0.034 Uiso 1 1 calc R U . . .
H3E H 0.543942 0.118747 0.531532 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4680(3) 0.1771(7) 0.6239(6) 0.0194(13) Uani 1 1 d . . . . .
N5 N 0.2370(3) 0.7856(6) 0.4294(5) 0.0217(12) Uani 1 1 d . . . . .
H5A H 0.199732 0.744130 0.384518 0.026 Uiso 1 1 calc R U . . .
H5B H 0.257133 0.864581 0.405445 0.026 Uiso 1 1 calc R U . . .
N6 N 0.2334(3) 0.6127(6) 0.5688(4) 0.0232(12) Uani 1 1 d . . . . .
H6A H 0.196086 0.569612 0.525244 0.028 Uiso 1 1 calc R U . . .
H6B H 0.251285 0.576821 0.637839 0.028 Uiso 1 1 calc R U . . .
C5 C 0.3250(4) 0.8014(7) 0.6046(6) 0.0295(16) Uani 1 1 d . . . . .
H5C H 0.337642 0.891631 0.566857 0.044 Uiso 1 1 calc R U . . .
H5D H 0.366021 0.733142 0.616305 0.044 Uiso 1 1 calc R U . . .
H5E H 0.313029 0.826675 0.679716 0.044 Uiso 1 1 calc R U . . .
C6 C 0.2623(4) 0.7303(6) 0.5309(6) 0.0187(13) Uani 1 1 d . . . . .


_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 2.9506(6) . ?
Pb1 Br2 3.0514(6) . ?
Pb1 Br3 3.0776(7) . ?
Pb1 Br4 2.9702(6) . ?
Pb1 Br5 3.0888(6) 4_566 ?
Pb1 Br5 2.9439(6) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C2 1.308(8) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 C2 1.292(8) . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 C2 1.494(8) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N3 C4 1.299(8) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N4 C4 1.317(8) . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
C3 C4 1.479(9) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C6 1.300(8) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C6 1.313(8) . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
C5 C6 1.477(9) . ?

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 87.320(18) . . ?
Br1 Pb1 Br3 168.474(19) . . ?
Br1 Pb1 Br4 93.626(18) . . ?
Br1 Pb1 Br5 85.033(17) . 4_566 ?
Br2 Pb1 Br3 81.291(17) . . ?
Br2 Pb1 Br5 87.428(17) . 4_566 ?
Br3 Pb1 Br5 96.160(18) . 4_566 ?
Br4 Pb1 Br2 178.815(18) . . ?
Br4 Pb1 Br3 97.741(18) . . ?
Br4 Pb1 Br5 93.364(18) . 4_566 ?
Br5 Pb1 Br1 85.224(18) . . ?
Br5 Pb1 Br2 88.863(18) . . ?
Br5 Pb1 Br3 92.743(18) . . ?
Br5 Pb1 Br4 90.503(18) . . ?
Br5 Pb1 Br5 169.724(14) . 4_566 ?
Pb1 Br5 Pb1 156.48(2) . 4_565 ?
H1A N1 H1B 120.0 . . ?
C2 N1 H1A 120.0 . . ?
C2 N1 H1B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C2 N2 H2A 120.0 . . ?
C2 N2 H2B 120.0 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
N1 C2 C1 118.8(6) . . ?
N2 C2 N1 121.6(6) . . ?
N2 C2 C1 119.7(6) . . ?
H3A N3 H3B 120.0 . . ?
C4 N3 H3A 120.0 . . ?
C4 N3 H3B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C4 N4 H4A 120.0 . . ?
C4 N4 H4B 120.0 . . ?
H3C C3 H3D 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C4 C3 H3D 109.5 . . ?
C4 C3 H3E 109.5 . . ?
N3 C4 N4 121.0(6) . . ?
N3 C4 C3 118.9(6) . . ?
N4 C4 C3 120.1(6) . . ?
H5A N5 H5B 120.0 . . ?
C6 N5 H5A 120.0 . . ?
C6 N5 H5B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C6 N6 H6A 120.0 . . ?
C6 N6 H6B 120.0 . . ?
H5C C5 H5D 109.5 . . ?
H5C C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
C6 C5 H5C 109.5 . . ?
C6 C5 H5D 109.5 . . ?
C6 C5 H5E 109.5 . . ?
N5 C6 N6 121.3(6) . . ?
N5 C6 C5 119.1(6) . . ?
N6 C6 C5 119.6(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT971_mo_cxy2174_0ma      
;
PROBLEM: Check Calcd Resid. Dens.  0.87Ang From Pb1             3.18 eA-3
RESPONSE:The residual electron density close to the metal atoms are likely
 attributable to imperfections in the absorption correction.
;
_vrf_PLAT972_mo_cxy2174_0ma      
;
PROBLEM: Check Calcd Resid. Dens.  0.81Ang From Pb1            -2.57 eA-3
RESPONSE:The residual electron density close to the metal atoms are likely
 attributable to imperfections in the absorption correction.
;
_exptl_crystal_preparation       Luminescent
