# Supplementary Information (SI) for Chemical Science.
# 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_mo_(3-F-BTAB)PbBr3_a_273
_database_code_depnum_ccdc_archive 'CCDC 2350277'
loop_
_audit_author_name
_audit_author_address
'Jiuyang Liu '
;Southeast University
China
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_audit_creation_date             2024-04-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br3 Pb, C10 H15 F N'
_chemical_formula_sum            'C10 H15 Br3 F N Pb'
_chemical_formula_weight         615.15
_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'
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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   23.977(5)
_cell_length_b                   8.9117(16)
_cell_length_c                   7.7036(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.973(5)
_cell_angle_gamma                90
_cell_volume                     1610.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8280
_cell_measurement_temperature    273.00
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      3.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.909
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.4057
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1374 before and 0.0767 after correction.
The Ratio of minimum to maximum transmission is 0.5422.
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    2.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_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  0.0794
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            45600
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         42.060
_diffrn_reflns_theta_min         2.445
_diffrn_ambient_temperature      273.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5622
_reflns_number_total             11292
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.609
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 
;
 Flack x determined using 2036 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(10)
_refine_ls_extinction_coef       0.00226(16)
_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   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         11292
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      0.957
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C10(H10), C8(H8)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_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
Pb2 Pb 0.500000 0.35699(4) 0.500000 0.03599(8) Uani 1 2 d S T P . .
Pb1 Pb 0.500000 0.35432(4) 1.000000 0.03600(8) Uani 1 2 d S T P . .
Br3 Br 0.59966(2) 0.36201(10) 0.81404(8) 0.04186(13) Uani 1 1 d . . . . .
Br2 Br 0.44813(3) 0.58365(9) 0.69118(11) 0.0504(2) Uani 1 1 d . . . . .
Br1 Br 0.45323(3) 0.12405(9) 0.74320(10) 0.0489(2) Uani 1 1 d . . . . .
N1 N 0.62807(19) 0.8642(8) 0.8348(7) 0.0429(10) Uani 1 1 d . . . . .
F1 F 0.7378(3) 0.7380(9) 0.2684(8) 0.113(3) Uani 1 1 d . . . . .
C4 C 0.6657(3) 0.7315(7) 0.8106(11) 0.0496(17) Uani 1 1 d . . . . .
H4A H 0.682648 0.691906 0.926871 0.060 Uiso 1 1 calc R U . . .
H4B H 0.641672 0.653442 0.746635 0.060 Uiso 1 1 calc R U . . .
C6 C 0.7659(3) 0.8091(9) 0.8020(11) 0.059(2) Uani 1 1 d . . . . .
H6 H 0.772916 0.823451 0.924170 0.071 Uiso 1 1 calc R U . . .
C7 C 0.8092(3) 0.8337(13) 0.7121(11) 0.074(3) Uani 1 1 d . . . . .
H7 H 0.844899 0.864381 0.773513 0.088 Uiso 1 1 calc R U . . .
C5 C 0.7126(3) 0.7636(8) 0.7142(10) 0.0445(15) Uani 1 1 d . . . . .
C10 C 0.7033(3) 0.7400(9) 0.5306(11) 0.060(2) Uani 1 1 d . . . . .
H10 H 0.668126 0.706363 0.467845 0.072 Uiso 1 1 calc R U . . .
C3 C 0.6625(3) 0.9845(9) 0.9426(12) 0.068(2) Uani 1 1 d . . . . .
H3A H 0.678624 0.946497 1.058825 0.102 Uiso 1 1 calc R U . . .
H3B H 0.638461 1.068814 0.952668 0.102 Uiso 1 1 calc R U . . .
H3C H 0.692631 1.015528 0.885617 0.102 Uiso 1 1 calc R U . . .
C2 C 0.5840(4) 0.8115(10) 0.9319(13) 0.083(3) Uani 1 1 d . . . . .
H2A H 0.560564 0.736756 0.862428 0.124 Uiso 1 1 calc R U . . .
H2B H 0.560778 0.894722 0.952110 0.124 Uiso 1 1 calc R U . . .
H2C H 0.602411 0.768981 1.043682 0.124 Uiso 1 1 calc R U . . .
C1 C 0.5995(3) 0.9300(12) 0.6613(11) 0.076(3) Uani 1 1 d . . . . .
H1A H 0.627847 0.969282 0.601817 0.115 Uiso 1 1 calc R U . . .
H1B H 0.574534 1.009423 0.681002 0.115 Uiso 1 1 calc R U . . .
H1C H 0.577880 0.853678 0.589104 0.115 Uiso 1 1 calc R U . . .
C9 C 0.7466(4) 0.7672(12) 0.4463(12) 0.075(3) Uani 1 1 d . . . . .
C8 C 0.7994(4) 0.8130(11) 0.5330(14) 0.076(3) Uani 1 1 d . . . . .
H8 H 0.828221 0.829789 0.470924 0.091 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
Pb2 Br3 3.0275(7) . ?
Pb2 Br3 3.0275(7) 2_656 ?
Pb2 Br2 2.9250(9) . ?
Pb2 Br2 2.9250(9) 2_656 ?
Pb2 Br1 3.1541(9) . ?
Pb2 Br1 3.1540(9) 2_656 ?
Pb1 Br3 3.0310(7) 2_657 ?
Pb1 Br3 3.0309(7) . ?
Pb1 Br2 3.1868(10) . ?
Pb1 Br2 3.1868(10) 2_657 ?
Pb1 Br1 2.9088(9) 2_657 ?
Pb1 Br1 2.9089(9) . ?
N1 C4 1.523(8) . ?
N1 C3 1.496(9) . ?
N1 C2 1.491(9) . ?
N1 C1 1.490(10) . ?
F1 C9 1.368(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.498(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(11) . ?
C6 C5 1.377(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.363(13) . ?
C5 C10 1.402(11) . ?
C10 H10 0.9300 . ?
C10 C9 1.355(12) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C9 C8 1.367(13) . ?
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
Br3 Pb2 Br3 178.31(4) . 2_656 ?
Br3 Pb2 Br1 81.60(2) 2_656 2_656 ?
Br3 Pb2 Br1 81.60(2) . . ?
Br3 Pb2 Br1 99.52(2) . 2_656 ?
Br3 Pb2 Br1 99.52(2) 2_656 . ?
Br2 Pb2 Br3 86.27(3) . . ?
Br2 Pb2 Br3 92.56(2) . 2_656 ?
Br2 Pb2 Br3 86.27(2) 2_656 2_656 ?
Br2 Pb2 Br3 92.56(2) 2_656 . ?
Br2 Pb2 Br2 92.65(4) . 2_656 ?
Br2 Pb2 Br1 173.86(2) . 2_656 ?
Br2 Pb2 Br1 85.11(2) 2_656 2_656 ?
Br2 Pb2 Br1 85.11(2) . . ?
Br2 Pb2 Br1 173.86(2) 2_656 . ?
Br1 Pb2 Br1 97.68(4) 2_656 . ?
Br3 Pb1 Br3 177.41(4) . 2_657 ?
Br3 Pb1 Br2 96.58(2) . 2_657 ?
Br3 Pb1 Br2 81.75(2) . . ?
Br3 Pb1 Br2 81.75(2) 2_657 2_657 ?
Br3 Pb1 Br2 96.58(2) 2_657 . ?
Br2 Pb1 Br2 100.22(4) 2_657 . ?
Br1 Pb1 Br3 96.14(2) . 2_657 ?
Br1 Pb1 Br3 96.14(2) 2_657 . ?
Br1 Pb1 Br3 85.70(2) 2_657 2_657 ?
Br1 Pb1 Br3 85.70(2) . . ?
Br1 Pb1 Br2 174.74(3) . 2_657 ?
Br1 Pb1 Br2 84.78(2) . . ?
Br1 Pb1 Br2 174.74(3) 2_657 . ?
Br1 Pb1 Br2 84.78(2) 2_657 2_657 ?
Br1 Pb1 Br1 90.27(4) 2_657 . ?
Pb2 Br3 Pb1 78.957(19) . . ?
Pb2 Br2 Pb1 78.01(2) . . ?
Pb1 Br1 Pb2 78.77(3) . . ?
C3 N1 C4 110.6(5) . . ?
C2 N1 C4 108.4(6) . . ?
C2 N1 C3 108.3(7) . . ?
C1 N1 C4 111.6(6) . . ?
C1 N1 C3 108.3(7) . . ?
C1 N1 C2 109.5(6) . . ?
N1 C4 H4A 108.3 . . ?
N1 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 N1 116.0(5) . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(8) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.9(7) . . ?
C8 C7 H7 120.1 . . ?
C6 C5 C4 121.9(7) . . ?
C6 C5 C10 118.5(7) . . ?
C10 C5 C4 119.5(7) . . ?
C5 C10 H10 120.7 . . ?
C9 C10 C5 118.6(8) . . ?
C9 C10 H10 120.7 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C9 F1 118.2(8) . . ?
C10 C9 C8 123.0(9) . . ?
C8 C9 F1 118.7(8) . . ?
C7 C8 C9 118.8(8) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?

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
C4 H4B Br3 0.97 2.87 3.656(6) 138.6 . yes
C10 H10 Br2 0.93 3.01 3.933(8) 172.8 2_656 yes
C3 H3B Br3 0.96 2.90 3.735(8) 145.8 1_565 yes
C2 H2A Br2 0.96 3.06 3.959(10) 155.5 . yes
C2 H2C Br2 0.96 3.07 3.752(9) 129.7 2_657 yes
C8 H8 Br3 0.93 3.08 3.985(9) 165.7 4_656 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
N1 C4 C5 C6 89.5(8) . . . . ?
N1 C4 C5 C10 -93.7(9) . . . . ?
F1 C9 C8 C7 -176.2(10) . . . . ?
C4 C5 C10 C9 -178.9(7) . . . . ?
C6 C7 C8 C9 -0.3(16) . . . . ?
C6 C5 C10 C9 -1.9(12) . . . . ?
C7 C6 C5 C4 178.0(8) . . . . ?
C7 C6 C5 C10 1.1(12) . . . . ?
C5 C6 C7 C8 0.0(15) . . . . ?
C5 C10 C9 F1 177.4(8) . . . . ?
C5 C10 C9 C8 1.7(14) . . . . ?
C10 C9 C8 C7 -0.6(16) . . . . ?
C3 N1 C4 C5 -61.6(9) . . . . ?
C2 N1 C4 C5 179.8(7) . . . . ?
C1 N1 C4 C5 59.1(9) . . . . ?

_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_(3-F-BTAB)PbBr3-420k
_database_code_depnum_ccdc_archive 'CCDC 2350294'
loop_
_audit_author_name
_audit_author_address
'Jiuyang Liu'
;Southeast University
China
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_audit_creation_date             2024-04-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Br6 Pb2), C10 H15 F N'
_chemical_formula_sum            'C10 H15 Br3 F N Pb'
_chemical_formula_weight         615.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F Pb Br'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.5064(18)
_cell_length_b                   8.9668(5)
_cell_length_c                   6.8118(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.299(7)
_cell_angle_gamma                90
_cell_volume                     1420.74(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3513
_cell_measurement_temperature    420.0(2)
_cell_measurement_theta_max      30.5050
_cell_measurement_theta_min      3.4480
_shelx_estimated_absorpt_T_max   0.581
_shelx_estimated_absorpt_T_min   0.178
_exptl_absorpt_coefficient_mu    20.298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.876
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7598
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.677
_diffrn_reflns_theta_min         2.434
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      420.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  -1.00   0.50    0.60    --   -5.53 -62.00 111.00  148
  2  ω    -22.00  65.00   0.50    0.60    --   -5.53  62.00-110.00  174
  3  ω    -64.00   1.00   0.50    0.60    --   -5.53 -57.00 -30.00  130
  4  ω    -53.00  -1.00   0.50    0.60    --   -5.53 -57.00-180.00  104
  5  ω      3.00  29.00   0.50    0.60    --    4.83 -99.00-180.00   52
  6  ω    -14.00  14.00   0.50    0.60    --    4.83 -99.00 -90.00   56
  7  ω    -16.00 -10.00   0.50    0.60    --    4.83 -99.00  60.00   12
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0116056042
_diffrn_orient_matrix_UB_12      -0.0527036000
_diffrn_orient_matrix_UB_13      -0.0227109000
_diffrn_orient_matrix_UB_21      0.0171875938
_diffrn_orient_matrix_UB_22      -0.0588069000
_diffrn_orient_matrix_UB_23      0.0202998000
_diffrn_orient_matrix_UB_31      -0.1031475108
_diffrn_orient_matrix_UB_32      -0.0038646000
_diffrn_orient_matrix_UB_33      0.0014568000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1103
_reflns_number_total             1856
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.792
_refine_diff_density_min         -2.758
_refine_diff_density_rms         0.435
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         1856
_refine_ls_number_restraints     659
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0852
_refine_ls_restrained_S_all      0.924
_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)+(0.1928P)²+25.6249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2754
_refine_ls_wR_factor_ref         0.3068
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-C7
 1.36 with sigma of 0.02
 F2-C17
 1.36 with sigma of 0.02
 N1-C4 = N1-C1 = N1-C2 = N1-C3
 1.5 with sigma of 0.01
 N2-C14 = N2-C12 = N2-C13 = N2-C11
 1.5 with sigma of 0.01
 C15-C14
 1.51 with sigma of 0.01
 F1-C8 = F1-C6
 2.35 with sigma of 0.04
 F2-C18 = F2-C16
 2.35 with sigma of 0.04
 C5-N1
 2.458 with sigma of 0.04
 N2-C15
 2.458 with sigma of 0.01
 N1-C4 \\sim N1-C1 \\sim N1-C2 \\sim N1-C3
 with sigma of 0.02
 C3-C4 \\sim C1-C4 \\sim C1-C2 \\sim C3-C2 \\sim C2-C4 \\sim C1-C3
 with sigma of 0.02
 N2-C14 \\sim N2-C13 \\sim N2-C12 \\sim N2-C11
 with sigma of 0.02
 C4-C10 \\sim C6-C4
 with sigma of 0.02
 C14-C11 \\sim C14-C13 \\sim C11-C13 \\sim C12-C11 \\sim C14-C12 \\sim C12-C13
 with sigma of 0.02
 C16-C14 \\sim C14-C20
 with sigma of 0.02
3. Restrained planarity
 C4, F1, C7, C8, C9, C10, C5, C6
 with sigma of 0.01
 C14, C17, C18, C19, C20, C15, C16, F2
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C14 \\sim C15 \\sim N2 \\sim C20 \\sim C16 \\sim C13 \\sim C11 \\sim C12 \\sim
C19 \\sim C17 \\sim C18 \\sim F2 \\sim C10 \\sim N1 \\sim C4 \\sim C2 \\sim C3
\\sim C1 \\sim C5 \\sim C6 \\sim C9 \\sim C7 \\sim C8 \\sim F1: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C20) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(N2)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C8, N1, C4, C2, C3, C1, C5, C10, C6, C9, C7, F1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F2, C14, C15, N2, C20, C16, C13, C11, C12, C19, C17, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: Br1(0.5) Br2(0.5) Br3(0.5) N1(0.25) C4(0.25) H4A(0.25) H4B(0.25)
 C2(0.25) H2A(0.25) H2B(0.25) H2C(0.25) C3(0.25) H3A(0.25) H3B(0.25) H3C(0.25)
 C14(0.25) H14A(0.25) H14B(0.25) F1(0.25) C7(0.25) C6(0.25) H6(0.25) C5(0.25)
 C10(0.25) H10(0.25) C9(0.25) H9(0.25) C8(0.25) H8(0.25) F2(0.25) C16(0.25)
 H16(0.25) C15(0.25) C20(0.25) H20(0.25) C19(0.25) H19(0.25) C18(0.25)
 H18(0.25) C17(0.25) N2(0.25) C13(0.25) H13A(0.25) H13B(0.25) H13C(0.25)
 C11(0.25) H11A(0.25) H11B(0.25) H11C(0.25) C12(0.25) H12A(0.25) H12B(0.25)
 H12C(0.25) C1(0.25) H1A(0.25) H1B(0.25) H1C(0.25)
7.a Riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C1(H1A,H1B,H1C)
7.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C14(H14A,H14B)
7.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C9(H9), C8(H8), C16(H16), C20(H20), C19(H19), C18(H18)
7.d Fitted hexagon refined as free rotating group:
 C7(C6,C5,C10,C9,C8), C16(C15,C20,C19,C18,C17)
;
_atom_sites_solution_hydrogens   mixed
_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 0.49995(7) 0.250000 0.0546(4) Uani 1 2 d S T P . .
Br1 Br 0.4135(2) 0.5054(3) 0.4569(8) 0.0682(10) Uani 0.5 1 d . . P A -1
Br2 Br 0.5442(2) 0.3104(4) 0.5221(7) 0.0777(12) Uani 0.5 1 d . . P A -1
Br3 Br 0.5446(2) 0.7009(5) 0.5226(7) 0.0766(11) Uani 0.5 1 d . . P A -1
N1 N 0.6149(14) 0.993(3) 0.562(6) 0.065(5) Uani 0.25 1 d D U P B -1
C4 C 0.6528(19) 1.127(4) 0.553(7) 0.068(5) Uani 0.25 1 d D U P B -1
H4A H 0.663685 1.133762 0.420842 0.081 Uiso 0.25 1 calc R U P B -1
H4B H 0.631252 1.216309 0.574557 0.081 Uiso 0.25 1 calc R U P B -1
C2 C 0.581(3) 0.966(6) 0.361(8) 0.070(7) Uani 0.25 1 d D U P B -1
H2A H 0.592738 0.873305 0.308736 0.106 Uiso 0.25 1 d R U P B -1
H2B H 0.541168 0.962025 0.374016 0.106 Uiso 0.25 1 d R U P B -1
H2C H 0.587608 1.045674 0.271936 0.106 Uiso 0.25 1 d R U P B -1
C3 C 0.574(2) 1.023(6) 0.709(10) 0.068(6) Uani 0.25 1 d D U P B -1
H3A H 0.579794 0.946696 0.809651 0.101 Uiso 0.25 1 d R U P B -1
H3B H 0.582774 1.118426 0.769161 0.101 Uiso 0.25 1 d R U P B -1
H3C H 0.535304 1.020746 0.644731 0.101 Uiso 0.25 1 d R U P B -1
C14 C 0.6514(14) 0.859(3) 0.550(6) 0.069(5) Uani 0.25 1 d D U P C -2
H14A H 0.661045 0.852298 0.416461 0.082 Uiso 0.25 1 calc R U P C -2
H14B H 0.630336 0.770201 0.575944 0.082 Uiso 0.25 1 calc R U P C -2
F1 F 0.8584(14) 1.059(3) 0.714(7) 0.083(6) Uani 0.25 1 d D U P B -1
C7 C 0.8070(12) 1.0882(19) 0.775(5) 0.078(5) Uani 0.25 1 d DG U P B -1
C6 C 0.7574(13) 1.093(2) 0.636(4) 0.075(5) Uani 0.25 1 d DG U P B -1
H6 H 0.759450 1.076015 0.502832 0.090 Uiso 0.25 1 calc R U P B -1
C5 C 0.7046(12) 1.122(3) 0.698(5) 0.072(5) Uani 0.25 1 d DG U P B -1
C10 C 0.7015(14) 1.148(4) 0.897(5) 0.074(5) Uani 0.25 1 d DG U P B -1
H10 H 0.666233 1.167399 0.938277 0.089 Uiso 0.25 1 calc R U P B -1
C9 C 0.7512(18) 1.143(5) 1.035(5) 0.076(6) Uani 0.25 1 d G U P B -1
H9 H 0.749076 1.159702 1.168936 0.091 Uiso 0.25 1 calc R U P B -1
C8 C 0.8039(15) 1.113(4) 0.974(5) 0.078(5) Uani 0.25 1 d DG U P B -1
H8 H 0.837107 1.110160 1.066544 0.093 Uiso 0.25 1 calc R U P B -1
F2 F 0.8582(14) 0.942(4) 0.702(7) 0.085(6) Uani 0.25 1 d D U P C -2
C16 C 0.7577(13) 0.901(2) 0.632(4) 0.075(5) Uani 0.25 1 d DG U P C -2
H16 H 0.759093 0.915027 0.497126 0.090 Uiso 0.25 1 calc R U P C -2
C15 C 0.7057(11) 0.871(3) 0.697(5) 0.073(5) Uani 0.25 1 d DG U P C -2
C20 C 0.7036(14) 0.850(5) 0.898(5) 0.076(5) Uani 0.25 1 d DG U P C -2
H20 H 0.668782 0.829822 0.942361 0.091 Uiso 0.25 1 calc R U P C -2
C19 C 0.7537(17) 0.861(6) 1.034(4) 0.078(6) Uani 0.25 1 d G U P C -2
H19 H 0.752315 0.847250 1.168657 0.093 Uiso 0.25 1 calc R U P C -2
C18 C 0.8058(14) 0.892(5) 0.968(5) 0.078(5) Uani 0.25 1 d DG U P C -2
H18 H 0.839237 0.898565 1.059188 0.094 Uiso 0.25 1 calc R U P C -2
C17 C 0.8078(11) 0.912(3) 0.767(6) 0.078(5) Uani 0.25 1 d DG U P C -2
N2 N 0.6146(12) 0.994(3) 0.566(6) 0.066(5) Uani 0.25 1 d D U P C -2
C13 C 0.6523(18) 1.126(4) 0.626(8) 0.067(6) Uani 0.25 1 d D U P C -2
H13A H 0.674797 1.105795 0.752766 0.101 Uiso 0.25 1 d R U P C -2
H13B H 0.677457 1.143535 0.529566 0.101 Uiso 0.25 1 d R U P C -2
H13C H 0.629057 1.213035 0.636956 0.101 Uiso 0.25 1 d R U P C -2
C11 C 0.579(2) 1.025(5) 0.369(7) 0.068(6) Uani 0.25 1 d D U P C -2
H11A H 0.604356 1.042793 0.272486 0.101 Uiso 0.25 1 d R U P C -2
H11B H 0.554736 0.941543 0.328356 0.101 Uiso 0.25 1 d R U P C -2
H11C H 0.555876 1.112043 0.379696 0.101 Uiso 0.25 1 d R U P C -2
C12 C 0.576(2) 0.968(6) 0.719(10) 0.069(6) Uani 0.25 1 d D U P C -2
H12A H 0.585288 0.874014 0.784588 0.104 Uiso 0.25 1 d R U P C -2
H12B H 0.580438 1.046554 0.815448 0.104 Uiso 0.25 1 d R U P C -2
H12C H 0.536728 0.965124 0.655098 0.104 Uiso 0.25 1 d R U P C -2
C1 C 0.651(2) 0.859(4) 0.626(8) 0.069(6) Uani 0.25 1 d D U P B -1
H1A H 0.637842 0.812604 0.737877 0.103 Uiso 0.25 1 d R U P B -1
H1B H 0.648412 0.789544 0.517877 0.103 Uiso 0.25 1 d R U P B -1
H1C H 0.690272 0.890004 0.661367 0.103 Uiso 0.25 1 d R U P B -1


_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 Pb1 3.4059(2) 5_666 ?
Pb1 Pb1 3.40590(19) 5_665 ?
Pb1 Br1 2.637(5) . ?
Pb1 Br2 2.617(4) . ?
Pb1 Br3 2.689(4) . ?
N1 C4 1.501(9) . ?
N1 C2 1.501(9) . ?
N1 C3 1.502(9) . ?
N1 C1 1.500(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.45(5) . ?
C2 H2A 0.9599 . ?
C2 H2B 0.9594 . ?
C2 H2C 0.9601 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9601 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.510(10) . ?
C14 N2 1.498(9) . ?
F1 C7 1.359(17) . ?
C7 C6 1.3900 . ?
C7 C8 1.3900 . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C5 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
F2 C17 1.351(17) . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C16 C17 1.3900 . ?
C15 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
N2 C13 1.500(9) . ?
N2 C11 1.501(9) . ?
N2 C12 1.501(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9598 . ?
C13 H13C 0.9603 . ?
C11 H11A 0.9601 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9601 . ?
C12 H12C 0.9601 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
Pb1 Pb1 Pb1 179.97(4) 5_666 5_665 ?
Br1 Pb1 Pb1 130.22(11) . 5_665 ?
Br1 Pb1 Pb1 49.78(11) . 5_666 ?
Br1 Pb1 Br3 82.66(14) . . ?
Br2 Pb1 Pb1 49.39(10) . 5_666 ?
Br2 Pb1 Pb1 130.63(10) . 5_665 ?
Br2 Pb1 Br1 83.77(15) . . ?
Br2 Pb1 Br3 82.59(18) . . ?
Br3 Pb1 Pb1 129.36(10) . 5_665 ?
Br3 Pb1 Pb1 50.62(9) . 5_666 ?
C4 N1 C2 109.2(10) . . ?
C4 N1 C3 109.1(10) . . ?
C2 N1 C3 109.6(10) . . ?
C1 N1 C4 109.8(10) . . ?
C1 N1 C2 109.7(10) . . ?
C1 N1 C3 109.4(10) . . ?
N1 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 N1 113(2) . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
N1 C2 H2A 109.8 . . ?
N1 C2 H2B 108.4 . . ?
N1 C2 H2C 110.2 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 108.8 . . ?
N1 C3 H3B 109.2 . . ?
N1 C3 H3C 110.4 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
N2 C14 H14A 109.7 . . ?
N2 C14 H14B 109.7 . . ?
N2 C14 C15 109.7(9) . . ?
F1 C7 C6 120(2) . . ?
F1 C7 C8 120(2) . . ?
C6 C7 C8 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 C4 119.8(8) . . ?
C6 C5 C10 120.0 . . ?
C10 C5 C4 120.2(8) . . ?
C5 C10 H10 120.0 . . ?
C5 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C15 C14 119.9(8) . . ?
C20 C15 C14 120.1(8) . . ?
C20 C15 C16 120.0 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
F2 C17 C16 120(2) . . ?
F2 C17 C18 120(2) . . ?
C18 C17 C16 120.0 . . ?
C14 N2 C13 109.5(10) . . ?
C14 N2 C11 109.6(10) . . ?
C14 N2 C12 109.7(10) . . ?
C13 N2 C11 109.2(10) . . ?
C13 N2 C12 109.2(10) . . ?
C11 N2 C12 109.6(10) . . ?
N2 C13 H13A 108.8 . . ?
N2 C13 H13B 109.7 . . ?
N2 C13 H13C 109.9 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C11 H11A 108.9 . . ?
N2 C11 H11B 110.2 . . ?
N2 C11 H11C 109.4 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.8 . . ?
N2 C12 H12B 109.7 . . ?
N2 C12 H12C 108.9 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C1 H1A 110.2 . . ?
N1 C1 H1B 109.2 . . ?
N1 C1 H1C 109.0 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C4 C5 C6 106(2) . . . . ?
N1 C4 C5 C10 -74(2) . . . . ?
C4 C5 C10 C9 179.99(18) . . . . ?
C2 N1 C4 C5 -152(3) . . . . ?
C3 N1 C4 C5 88(3) . . . . ?
C14 C15 C20 C19 180.00(9) . . . . ?
F1 C7 C6 C5 180.00(5) . . . . ?
F1 C7 C8 C9 180.00(5) . . . . ?
C7 C6 C5 C4 -179.99(18) . . . . ?
C7 C6 C5 C10 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
C5 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C15 C14 N2 C13 31(3) . . . . ?
C15 C14 N2 C11 151(3) . . . . ?
C15 C14 N2 C12 -88(3) . . . . ?
C15 C16 C17 F2 180.00(11) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 F2 180.00(11) . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C17 C16 C15 C14 180.00(9) . . . . ?
C17 C16 C15 C20 0.0 . . . . ?
N2 C14 C15 C16 -107(2) . . . . ?
N2 C14 C15 C20 73(2) . . . . ?
C1 N1 C4 C5 -32(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.764
_oxdiff_exptl_absorpt_empirical_full_min 0.620

# start Validation Reply Form
_vrf_PLAT971_3-F-BTABPbBr3-420k  
;
PROBLEM: Check Calcd Resid. Dens.  0.12Ang From N2              2.92 eA-3  
RESPONSE: The structure is in a disordered state at 420K, 
and the thermal vibration factor of N atom is relatively high, resulting in 
a higher electron density near it.
;
_vrf_PLAT972_3-F-BTABPbBr3-420k  
;
PROBLEM: Check Calcd Resid. Dens.  0.39Ang From Br1            -2.89 eA-3  
RESPONSE: It is  very common for residual density to remain near heavy atoms.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_(BTAB)PbBr3-293
_database_code_depnum_ccdc_archive 'CCDC 2350295'
loop_
_audit_author_name
_audit_author_address
'Jiuyang Liu'
;Southeast University
China
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_audit_creation_date             2024-04-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br5 Pb1.5, 2(C10 N)'
_chemical_formula_sum            'C20 Br5 N2 Pb1.50'
_chemical_formula_weight         978.56
_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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.110(3)
_cell_length_b                   9.6090(13)
_cell_length_c                   26.851(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.990(14)
_cell_angle_gamma                90
_cell_volume                     5702.4(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1790
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.9200
_cell_measurement_theta_min      1.8880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_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  0.1032
_diffrn_reflns_av_unetI/netI     0.1209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19381
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.843
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -10.00   0.50    1.00    --   20.00  54.00 -90.00  128
  2  ω     22.00  57.00   0.50    1.00    --   20.00  54.00 -90.00   70
  3  ω     80.00 105.00   0.50    1.00    --   20.00  54.00 -90.00   50
  4  ω    -53.00 103.00   0.50    1.00    --   20.00  54.00 120.00  312
  5  ω    -59.00   7.00   0.50    1.00    --   20.00  54.00  90.00  132
  6  ω     69.00  94.00   0.50    1.00    --   20.00  54.00  90.00   50
  7  ω    -32.00  -7.00   0.50    1.00    --   20.00  54.00-150.00   50
  8  ω     16.00  49.00   0.50    1.00    --   20.00  54.00-150.00   66
  9  ω    -63.00   1.00   0.50    1.00    --   20.00  54.00 -60.00  128
 10  ω    -32.00  46.00   0.50    1.00    --   20.00  54.00-180.00  156
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0271698000
_diffrn_orient_matrix_UB_12      0.0144498000
_diffrn_orient_matrix_UB_13      0.0199373000
_diffrn_orient_matrix_UB_21      -0.0169366000
_diffrn_orient_matrix_UB_22      0.0121837000
_diffrn_orient_matrix_UB_23      0.0177495000
_diffrn_orient_matrix_UB_31      0.0026238000
_diffrn_orient_matrix_UB_32      -0.0713562000
_diffrn_orient_matrix_UB_33      0.0070121000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3063
_reflns_number_total             5021
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.683
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.260
_refine_ls_extinction_coef       0.00100(4)
_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   1.033
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         5021
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.067
_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)+(0.0559P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1419
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Pb2-Br8
 3.2 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(C5) = Uanis(C11) = Uanis(C24) = Uanis(C12) = Uanis(C16) = Uanis(C13)
Uanis(C19) = Uanis(C37) = Uanis(C8)
3.a Fitted hexagon refined as free rotating group:
 C20(C14,C9,C17,C6,C10), C11(C24,C12,C16,C13,C5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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 0.04926(9) 0.250000 0.0327(3) Uani 1 2 d S T P . .
Pb2 Pb 0.31941(2) 0.04807(6) 0.22010(2) 0.0307(2) Uani 1 1 d D . . . .
Br3 Br 0.23915(7) 0.03537(18) 0.11779(7) 0.0474(5) Uani 1 1 d . . . . .
Br4 Br 0.56931(7) 0.02711(19) 0.17068(6) 0.0464(5) Uani 1 1 d . . . . .
Br5 Br 0.39994(7) -0.14580(17) 0.18759(7) 0.0462(5) Uani 1 1 d . . . . .
Br6 Br 0.41051(7) 0.26109(17) 0.19476(7) 0.0484(5) Uani 1 1 d . . . . .
N7 N 0.0638(5) 0.0475(13) 0.1605(5) 0.037(3) Uani 1 1 d . . . . .
Br8 Br 0.25487(8) -0.18709(18) 0.25595(7) 0.0555(5) Uani 1 1 d D . . . .
C8 C 0.0700(9) -0.099(2) 0.1445(8) 0.077(4) Uani 1 1 d . . . . .
C15 C -0.0023(6) 0.0834(19) 0.1550(8) 0.066(6) Uani 1 1 d . . . . .
C20 C -0.0899(5) 0.2264(11) 0.0214(5) 0.068(6) Uani 1 1 d G . . . .
C14 C -0.0520(5) 0.2172(10) 0.0721(5) 0.055(5) Uani 1 1 d G . . . .
C9 C -0.0410(5) 0.0887(13) 0.0969(4) 0.055(5) Uani 1 1 d G . . . .
C17 C -0.0678(5) -0.0306(10) 0.0709(5) 0.077(7) Uani 1 1 d G . . . .
C6 C -0.1057(5) -0.0214(12) 0.0202(5) 0.066(6) Uani 1 1 d G . . . .
C10 C -0.1168(4) 0.1071(15) -0.0046(4) 0.058(5) Uani 1 1 d G . . . .
C37 C 0.0876(8) 0.153(2) 0.1276(8) 0.077(4) Uani 1 1 d . . . . .
C3 C 0.2671(7) 0.0856(16) -0.0839(7) 0.049(5) Uani 1 1 d . . . . .
C19 C 0.1019(9) 0.0656(19) 0.2164(8) 0.077(4) Uani 1 1 d . . . . .
N1 N 0.2493(5) -0.0616(13) -0.1053(5) 0.039(3) Uani 1 1 d . . . . .
C2 C 0.1942(7) -0.0474(19) -0.1528(7) 0.067(6) Uani 1 1 d . . . . .
C7 C 0.2997(7) -0.1240(19) -0.1233(7) 0.059(5) Uani 1 1 d . . . . .
C4 C 0.2355(7) -0.1503(19) -0.0643(7) 0.064(6) Uani 1 1 d . . . . .
C11 C 0.3182(4) 0.0885(12) 0.0124(5) 0.059(2) Uani 1 1 d G . . . .
C24 C 0.3692(6) 0.0938(12) 0.0555(3) 0.059(2) Uani 1 1 d G . . . .
C12 C 0.4264(4) 0.1039(12) 0.0487(4) 0.059(2) Uani 1 1 d G . . . .
C16 C 0.4326(4) 0.1087(11) -0.0012(5) 0.059(2) Uani 1 1 d G . . . .
C13 C 0.3817(6) 0.1034(11) -0.0443(3) 0.059(2) Uani 1 1 d G . . . .
C5 C 0.3244(4) 0.0933(12) -0.0375(4) 0.059(2) Uani 1 1 d G . . . .


_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 3.0234(16) . ?
Pb1 Br4 3.0236(16) 2_655 ?
Pb1 Br5 3.0665(17) . ?
Pb1 Br5 3.0665(17) 2_655 ?
Pb1 Br6 2.9712(17) 2_655 ?
Pb1 Br6 2.9712(17) . ?
Pb2 Br3 2.8325(18) . ?
Pb2 Br5 2.9403(16) . ?
Pb2 Br6 3.1499(18) . ?
Pb2 Br8 3.2376(17) 4 ?
Pb2 Br8 3.0161(18) . ?
N7 C8 1.49(2) . ?
N7 C15 1.531(17) . ?
N7 C37 1.55(2) . ?
N7 C19 1.51(2) . ?
C15 C9 1.56(2) . ?
C20 C14 1.3900 . ?
C20 C10 1.3900 . ?
C14 C9 1.3900 . ?
C9 C17 1.3900 . ?
C17 C6 1.3900 . ?
C6 C10 1.3900 . ?
C3 N1 1.537(18) . ?
C3 C5 1.533(17) . ?
N1 C2 1.522(18) . ?
N1 C7 1.510(17) . ?
N1 C4 1.499(18) . ?
C11 C24 1.3900 . ?
C11 C5 1.3900 . ?
C24 C12 1.3900 . ?
C12 C16 1.3900 . ?
C16 C13 1.3900 . ?
C13 C5 1.3900 . ?

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
Br4 Pb1 Br4 171.93(8) . 2_655 ?
Br4 Pb1 Br5 92.41(5) 2_655 2_655 ?
Br4 Pb1 Br5 92.41(5) . . ?
Br4 Pb1 Br5 82.64(5) . 2_655 ?
Br4 Pb1 Br5 82.64(5) 2_655 . ?
Br5 Pb1 Br5 104.64(7) 2_655 . ?
Br6 Pb1 Br4 88.00(5) . 2_655 ?
Br6 Pb1 Br4 97.54(5) . . ?
Br6 Pb1 Br4 97.55(5) 2_655 2_655 ?
Br6 Pb1 Br4 88.00(5) 2_655 . ?
Br6 Pb1 Br5 80.92(5) . . ?
Br6 Pb1 Br5 174.43(5) . 2_655 ?
Br6 Pb1 Br5 174.43(5) 2_655 . ?
Br6 Pb1 Br5 80.92(5) 2_655 2_655 ?
Br6 Pb1 Br6 93.51(7) . 2_655 ?
Br3 Pb2 Br5 88.67(5) . . ?
Br3 Pb2 Br6 96.21(5) . . ?
Br3 Pb2 Br8 91.86(5) . . ?
Br3 Pb2 Br8 89.52(5) . 4 ?
Br5 Pb2 Br6 80.02(5) . . ?
Br5 Pb2 Br8 92.01(5) . . ?
Br5 Pb2 Br8 167.25(5) . 4 ?
Br6 Pb2 Br8 87.64(5) . 4 ?
Br8 Pb2 Br6 168.49(5) . . ?
Br8 Pb2 Br8 100.667(18) . 4 ?
Pb2 Br5 Pb1 83.81(4) . . ?
Pb1 Br6 Pb2 81.87(4) . . ?
C8 N7 C15 111.2(13) . . ?
C8 N7 C37 112.0(13) . . ?
C8 N7 C19 108.5(13) . . ?
C15 N7 C37 108.0(13) . . ?
C19 N7 C15 110.2(13) . . ?
C19 N7 C37 106.8(13) . . ?
Pb2 Br8 Pb2 173.06(7) . 4_545 ?
N7 C15 C9 111.6(13) . . ?
C14 C20 C10 120.0 . . ?
C20 C14 C9 120.0 . . ?
C14 C9 C15 118.7(11) . . ?
C17 C9 C15 121.1(11) . . ?
C17 C9 C14 120.0 . . ?
C9 C17 C6 120.0 . . ?
C10 C6 C17 120.0 . . ?
C6 C10 C20 120.0 . . ?
C5 C3 N1 115.0(11) . . ?
C2 N1 C3 107.4(12) . . ?
C7 N1 C3 109.7(12) . . ?
C7 N1 C2 107.6(13) . . ?
C4 N1 C3 109.9(13) . . ?
C4 N1 C2 111.2(12) . . ?
C4 N1 C7 111.0(13) . . ?
C24 C11 C5 120.0 . . ?
C11 C24 C12 120.0 . . ?
C16 C12 C24 120.0 . . ?
C13 C16 C12 120.0 . . ?
C16 C13 C5 120.0 . . ?
C11 C5 C3 118.3(11) . . ?
C13 C5 C3 121.7(11) . . ?
C13 C5 C11 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
N7 C15 C9 C14 -97.7(13) . . . . ?
N7 C15 C9 C17 87.0(14) . . . . ?
C8 N7 C15 C9 -68.7(18) . . . . ?
C15 C9 C17 C6 175.2(11) . . . . ?
C20 C14 C9 C15 -175.4(11) . . . . ?
C20 C14 C9 C17 0.0 . . . . ?
C14 C20 C10 C6 0.0 . . . . ?
C14 C9 C17 C6 0.0 . . . . ?
C9 C17 C6 C10 0.0 . . . . ?
C17 C6 C10 C20 0.0 . . . . ?
C10 C20 C14 C9 0.0 . . . . ?
C37 N7 C15 C9 54.6(17) . . . . ?
C19 N7 C15 C9 171.0(13) . . . . ?
N1 C3 C5 C11 -92.7(13) . . . . ?
N1 C3 C5 C13 86.7(14) . . . . ?
C11 C24 C12 C16 0.0 . . . . ?
C24 C11 C5 C3 179.3(11) . . . . ?
C24 C11 C5 C13 0.0 . . . . ?
C24 C12 C16 C13 0.0 . . . . ?
C12 C16 C13 C5 0.0 . . . . ?
C16 C13 C5 C3 -179.3(11) . . . . ?
C16 C13 C5 C11 0.0 . . . . ?
C5 C3 N1 C2 -176.6(13) . . . . ?
C5 C3 N1 C7 -60.0(17) . . . . ?
C5 C3 N1 C4 62.3(16) . . . . ?
C5 C11 C24 C12 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.606
_oxdiff_exptl_absorpt_empirical_full_min 0.378
