# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_BA2DMAPb2Br7
_database_code_depnum_ccdc_archive 'CCDC 2116733'
loop_
_audit_author_name
_audit_author_address
wangbeibei
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-10-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H32 Br7 N3 Pb2'
_chemical_formula_sum            'C10 H32 Br7 N3 Pb2'
_chemical_formula_weight         1168.13
_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           12
_space_group_name_H-M_alt        'C 1 2/m 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'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   8.379(3)
_cell_length_b                   8.498(2)
_cell_length_c                   20.187(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.917(13)
_cell_angle_gamma                90
_cell_volume                     1406.5(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7001
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      3.09
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    21.898
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_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  0.0893
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15109
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         3.453
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_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                1180
_reflns_number_total             1316
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 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         1.717
_refine_diff_density_min         -2.967
_refine_diff_density_rms         0.417
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1316
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1569P)²+32.0707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2306
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2_$1-C6_$1
 1.5 with sigma of 0.02
 C6_$1-C5_$1
 1.5 with sigma of 0.02
 C4_$1-C5_$1
 1.5 with sigma of 0.02
 C2-N1 = C1-N1
 1.5 with sigma of 0.02
 C3-C4
 1.5 with sigma of 0.02
 N2_$1-C5_$1
 2.5 with sigma of 0.04
 C6_$1-C4_$1
 2.5 with sigma of 0.04
 C2-C1
 2.5 with sigma of 0.04
 C3-C5
 2.5 with sigma of 0.04
 C1_$2-Br1
 3 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C6 \\sim C5 \\sim C4 \\sim C2 \\sim C1 \\sim C3 \\sim N2 \\sim N1: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Br3(0.5) N2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C6(0.5) H6A(0.5)
 H6B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C4(0.5) H4A(0.5) H4B(0.5) C2(0.25)
 H2D(0.25) H2E(0.25) H2F(0.25) N1(0.25) H1A(0.25) H1B(0.25) C1(0.25) H1C(0.25)
 H1D(0.25) H1E(0.25) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B), C4(H4A,H4B), N1(H1A,H1B)
5.b Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), C2(H2D,H2E,H2F), C1(H1C,H1D,H1E), C3(H3A,H3B,H3C)
;
_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 0.41923(3) 0.500000 0.33849(2) 0.05352(10) Uani 1 2 d S T P . .
Br3 Br 0.3480(4) 0.4433(2) 0.19642(10) 0.1306(11) Uani 0.5 1 d . . P . .
Br2 Br 0.16638(10) 0.24997(10) 0.33255(8) 0.1484(6) Uani 1 1 d . . . . .
Br1 Br 0.500000 0.500000 0.500000 0.1426(13) Uani 1 4 d DS T P . .
N2 N 0.914(3) 0.3076(10) 0.2468(10) 0.251(4) Uani 0.5 1 d . U P A -1
H2A H 0.879737 0.251625 0.209277 0.301 Uiso 0.5 1 calc R U P A -1
H2B H 0.868539 0.270700 0.279719 0.301 Uiso 0.5 1 calc R U P A -1
H2C H 1.022129 0.300272 0.259160 0.301 Uiso 0.5 1 calc R U P A -1
C6 C 0.867(3) 0.4777(10) 0.2334(4) 0.2367(19) Uani 0.5 1 d . U P A -1
H6A H 0.767833 0.498800 0.249870 0.284 Uiso 0.5 1 calc R U P A -1
H6B H 0.952262 0.544502 0.258280 0.284 Uiso 0.5 1 calc R U P A -1
C5 C 0.8386(19) 0.5179(12) 0.1599(3) 0.2378(16) Uani 0.5 1 d D U P A -1
H5A H 0.788359 0.621070 0.153143 0.285 Uiso 0.5 1 calc R U P A -1
H5B H 0.943320 0.524162 0.146661 0.285 Uiso 0.5 1 calc R U P A -1
C4 C 0.7338(14) 0.4035(13) 0.1148(4) 0.2408(19) Uani 0.5 1 d D U P A -1
H4A H 0.627346 0.450997 0.099394 0.289 Uiso 0.5 1 calc R U P A -1
H4B H 0.718983 0.311832 0.141533 0.289 Uiso 0.5 1 calc R U P A -1
C2 C -0.089(5) 0.3852(14) 0.4207(5) 0.172(4) Uani 0.25 1 d D U P B -1
H2D H -0.199204 0.383765 0.395165 0.258 Uiso 0.25 1 calc R U P B -1
H2E H -0.054631 0.279657 0.433292 0.258 Uiso 0.25 1 calc R U P B -1
H2F H -0.018838 0.429588 0.393516 0.258 Uiso 0.25 1 calc R U P B -1
N1 N -0.080(2) 0.4826(9) 0.4831(5) 0.177(2) Uani 0.25 1 d D U P B -1
H1A H -0.012703 0.436291 0.517391 0.212 Uiso 0.25 1 calc R U P B -1
H1B H -0.178539 0.485794 0.493240 0.212 Uiso 0.25 1 calc R U P B -1
C1 C -0.023(3) 0.6481(9) 0.4762(14) 0.176(4) Uani 0.25 1 d D U P B -1
H1C H -0.088539 0.695908 0.436701 0.264 Uiso 0.25 1 calc R U P B -1
H1D H 0.089138 0.646578 0.471738 0.264 Uiso 0.25 1 calc R U P B -1
H1E H -0.032180 0.707682 0.515574 0.264 Uiso 0.25 1 calc R U P B -1
C3 C 0.7946(18) 0.349(2) 0.0537(4) 0.245(4) Uani 0.5 1 d D U P A -1
H3A H 0.730760 0.396260 0.013810 0.368 Uiso 0.5 1 calc R U P A -1
H3B H 0.785051 0.236208 0.050161 0.368 Uiso 0.5 1 calc R U P A -1
H3C H 0.906869 0.378282 0.058192 0.368 Uiso 0.5 1 calc R U P A -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 Br3 2.847(2) . ?
Pb1 Br3 2.847(2) 6_565 ?
Pb1 Br2 2.9864(11) 3 ?
Pb1 Br2 2.9864(11) 8 ?
Pb1 Br2 2.9855(11) 6_565 ?
Pb1 Br2 2.9855(11) . ?
Pb1 Br1 3.1901(13) . ?
Br3 Br3 0.964(4) 6_565 ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C6 1.509(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.493(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.488(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.502(13) . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C2 H2F 0.9600 . ?
C2 N1 1.497(13) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C1 1.502(13) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 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
Br3 Pb1 Br3 19.50(8) . 6_565 ?
Br3 Pb1 Br2 80.91(7) . 8 ?
Br3 Pb1 Br2 80.77(7) . . ?
Br3 Pb1 Br2 94.62(7) 6_565 . ?
Br3 Pb1 Br2 80.77(7) 6_565 6_565 ?
Br3 Pb1 Br2 94.62(7) . 6_565 ?
Br3 Pb1 Br2 80.91(7) 6_565 3 ?
Br3 Pb1 Br2 94.76(7) . 3 ?
Br3 Pb1 Br2 94.76(7) 6_565 8 ?
Br3 Pb1 Br1 170.25(4) 6_565 . ?
Br3 Pb1 Br1 170.25(4) . . ?
Br2 Pb1 Br2 175.49(6) . 3 ?
Br2 Pb1 Br2 175.49(6) 6_565 8 ?
Br2 Pb1 Br2 90.75(4) . 6_565 ?
Br2 Pb1 Br2 89.10(2) 6_565 3 ?
Br2 Pb1 Br2 89.10(2) . 8 ?
Br2 Pb1 Br2 90.69(4) 3 8 ?
Br2 Pb1 Br1 92.21(3) 3 . ?
Br2 Pb1 Br1 92.30(3) 6_565 . ?
Br2 Pb1 Br1 92.30(3) . . ?
Br2 Pb1 Br1 92.21(3) 8 . ?
Br3 Br3 Pb1 80.25(4) 6_565 . ?
Pb1 Br2 Pb1 175.49(6) . 3_445 ?
Pb1 Br1 Pb1 180.0 5_666 . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C6 N2 H2A 109.5 . . ?
C6 N2 H2B 109.5 . . ?
C6 N2 H2C 109.5 . . ?
N2 C6 H6A 109.1 . . ?
N2 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C5 C6 N2 112.2(11) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C4 C5 C6 114.2(10) . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C5 C4 H4A 108.1 . . ?
C5 C4 H4B 108.2 . . ?
C5 C4 C3 116.6(11) . . ?
H4A C4 H4B 107.3 . . ?
C3 C4 H4A 108.1 . . ?
C3 C4 H4B 108.1 . . ?
H2D C2 H2E 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
N1 C2 H2D 109.5 . . ?
N1 C2 H2E 109.5 . . ?
N1 C2 H2F 109.5 . . ?
C2 N1 H1A 108.8 . . ?
C2 N1 H1B 108.8 . . ?
C2 N1 C1 113.6(15) . . ?
H1A N1 H1B 107.7 . . ?
C1 N1 H1A 108.8 . . ?
C1 N1 H1B 108.8 . . ?
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 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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
N2 C6 C5 C4 47(2) . . . . ?
C6 C5 C4 C3 -132.5(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
