# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_c:\users\dell\desktop\692\autost~1\69
_database_code_depnum_ccdc_archive 'CCDC 1861840'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2018-09-20 downloaded from the CCDC.
;
_audit_creation_date             2018-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Br2.6 Cl1.4 Pb, C6 H18 N2'
_chemical_formula_sum            'C6 H18 Br2.60 Cl1.40 N2 Pb'
_chemical_formula_weight         582.81
_chemical_absolute_configuration unk
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   24.280(2)
_cell_length_b                   7.8130(5)
_cell_length_c                   8.0236(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.476(3)
_cell_angle_gamma                90.00
_cell_volume                     1505.43(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6365
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.74
_exptl_absorpt_coefficient_mu    18.325
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1059
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8805
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.74
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                2109
_reflns_number_total             2377
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         7.081
_refine_diff_density_min         -3.581
_refine_diff_density_rms         0.531
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2377
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0730
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1592P)²+113.7436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2238
_refine_ls_wR_factor_ref         0.2326
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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, All N(H,H,H) groups
2. Shared sites
{Cl1, Br1}
{Cl3, Br3}
3. Restrained distances
 C1-C2 = C2-C3 = C3-C4 = C4-C5 = C2-C6
 1.47 with sigma of 0.01
 C1-N1 = C5-N2
 1.5 with sigma of 0.01
 C1-C6
 2.4 with sigma of 0.01
4. Rigid bond restraints
 C1, C3, C2, C6, C4, C5, N1, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C1 \\sim C3 \\sim C2 \\sim C6 \\sim C4 \\sim C5 \\sim N1 \\sim N2: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl1) = Uanis(Br1)
Uanis(Cl3) = Uanis(Br3)
6. Others
 Fixed Sof: Cl1(0.7) Cl3(0.7) Br3(0.3) Br1(0.3)
7.a Ternary CH refined with riding coordinates:
 C2(H2)
7.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C5(H5A,H5B), C1(H1D,H1E)
7.c Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Pb1 Pb 0.3868(3) 0.24975(19) 0.5159(8) 0.0245(4) Uani 1 d . . . .
Cl1 Cl 0.5081(3) 0.3082(9) 0.5967(8) 0.0187(14) Uani 0.70 d . . . .
Cl3 Cl 0.2648(3) 0.1922(9) 0.4350(8) 0.0184(13) Uani 0.70 d . . . .
Br2 Br 0.4039(3) 0.0664(9) 0.2105(9) 0.0692(18) Uani 1 d . . . .
Br4 Br 0.3688(3) 0.4323(6) 0.8228(8) 0.0515(15) Uani 1 d . . . .
Br3 Br 0.2648(3) 0.1922(9) 0.4350(8) 0.0184(13) Uani 0.30 d . . . .
Br1 Br 0.5081(3) 0.3082(9) 0.5967(8) 0.0187(14) Uani 0.30 d . . . .
N2 N 0.7775(18) 0.270(5) 0.517(5) 0.034(7) Uani 1 d . . D U
H2A H 0.7856 0.3774 0.4832 0.050 Uiso 1 calc . . GR .
H2B H 0.8093 0.2073 0.5362 0.050 Uiso 1 calc . . GR .
H2C H 0.7621 0.2772 0.6136 0.050 Uiso 1 calc . . GR .
N1 N 0.494(2) 0.286(7) 0.004(7) 0.057(9) Uani 1 d . . D U
H1A H 0.4917 0.2796 -0.1100 0.086 Uiso 1 calc . . GR .
H1B H 0.5036 0.3946 0.0385 0.086 Uiso 1 calc . . GR .
H1C H 0.4613 0.2570 0.0362 0.086 Uiso 1 calc . . GR .
C2 C 0.5913(16) 0.254(5) 0.143(4) 0.066(6) Uani 1 d . . D U
H2 H 0.5802 0.3676 0.1861 0.079 Uiso 1 calc . . R .
C4 C 0.6822(12) 0.267(4) 0.346(6) 0.052(6) Uani 1 d . . D U
H4A H 0.6860 0.3592 0.2632 0.063 Uiso 1 calc . . R .
H4B H 0.6759 0.3251 0.4509 0.063 Uiso 1 calc . . R .
C3 C 0.6299(15) 0.178(4) 0.283(6) 0.060(6) Uani 1 d . . D U
H3A H 0.6091 0.1636 0.3791 0.072 Uiso 1 calc . . R .
H3B H 0.6396 0.0625 0.2467 0.072 Uiso 1 calc . . R .
C5 C 0.7372(12) 0.186(4) 0.382(4) 0.049(6) Uani 1 d . . D U
H5A H 0.7541 0.1842 0.2773 0.059 Uiso 1 calc . . R .
H5B H 0.7320 0.0663 0.4159 0.059 Uiso 1 calc . . R .
C1 C 0.5387(13) 0.165(5) 0.083(5) 0.070(7) Uani 1 d . . D U
H1D H 0.5255 0.1058 0.1788 0.084 Uiso 1 calc . . R .
H1E H 0.5454 0.0774 -0.0008 0.084 Uiso 1 calc . . R .
C6 C 0.6193(16) 0.293(7) -0.003(5) 0.080(9) Uani 1 d . . D U
H6A H 0.6186 0.4170 -0.0230 0.119 Uiso 1 calc . . GR .
H6B H 0.5998 0.2349 -0.1033 0.119 Uiso 1 calc . . GR .
H6C H 0.6579 0.2534 0.0184 0.119 Uiso 1 calc . . GR .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.0218(5) 0.0263(5) 0.0255(5) -0.0014(3) 0.0032(3) -0.0019(3)
Cl1 0.011(4) 0.021(4) 0.024(4) -0.001(3) 0.001(3) -0.005(3)
Cl3 0.009(3) 0.023(4) 0.022(4) -0.001(3) -0.002(3) -0.007(3)
Br2 0.063(4) 0.086(3) 0.058(3) -0.011(3) 0.005(3) 0.028(3)
Br4 0.079(4) 0.0375(17) 0.043(2) -0.015(2) 0.027(3) -0.026(2)
Br3 0.009(3) 0.023(4) 0.022(4) -0.001(3) -0.002(3) -0.007(3)
Br1 0.011(4) 0.021(4) 0.024(4) -0.001(3) 0.001(3) -0.005(3)
N2 0.024(12) 0.041(14) 0.036(14) -0.005(11) 0.006(11) 0.008(11)
N1 0.030(13) 0.069(16) 0.070(19) 0.000(18) -0.001(14) 0.013(16)
C2 0.047(9) 0.069(11) 0.072(13) 0.010(11) -0.023(10) 0.005(11)
C4 0.042(9) 0.048(10) 0.059(12) 0.013(10) -0.017(10) 0.002(10)
C3 0.044(9) 0.059(10) 0.068(12) 0.008(11) -0.021(10) 0.002(11)
C5 0.044(10) 0.041(11) 0.055(13) 0.012(10) -0.015(11) 0.007(10)
C1 0.049(10) 0.073(12) 0.078(14) 0.002(13) -0.026(11) 0.010(12)
C6 0.062(16) 0.101(19) 0.068(16) 0.012(16) -0.016(13) 0.002(17)

_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 Cl1 2.958(10) . ?
Pb1 Cl3 2.971(10) . ?
Pb1 Br2 2.919(8) 2 ?
Pb1 Br2 2.920(8) . ?
Pb1 Br4 2.926(5) 2_564 ?
Pb1 Br4 2.934(6) . ?
Br2 Pb1 2.919(8) 2_554 ?
Br4 Pb1 2.926(5) 2_565 ?
N2 C5 1.497(10) . ?
N1 C1 1.497(10) . ?
C2 C3 1.472(10) . ?
C2 C1 1.472(10) . ?
C2 C6 1.477(10) . ?
C4 C3 1.470(10) . ?
C4 C5 1.467(10) . ?

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
Cl1 Pb1 Cl3 179.8(3) . . ?
Br2 Pb1 Cl1 87.4(2) 2 . ?
Br2 Pb1 Cl1 89.9(2) . . ?
Br2 Pb1 Cl3 92.7(2) 2 . ?
Br2 Pb1 Cl3 90.2(2) . . ?
Br2 Pb1 Br2 90.41(9) 2 . ?
Br2 Pb1 Br4 90.1(3) . 2_564 ?
Br2 Pb1 Br4 179.5(3) . . ?
Br2 Pb1 Br4 179.4(3) 2 2_564 ?
Br2 Pb1 Br4 89.4(3) 2 . ?
Br4 Pb1 Cl1 92.9(2) 2_564 . ?
Br4 Pb1 Cl1 90.4(2) . . ?
Br4 Pb1 Cl3 86.9(2) 2_564 . ?
Br4 Pb1 Cl3 89.4(2) . . ?
Br4 Pb1 Br4 90.15(8) 2_564 . ?
Pb1 Br2 Pb1 146.8(3) 2_554 . ?
Pb1 Br4 Pb1 145.9(2) 2_565 . ?
C3 C2 C1 119(3) . . ?
C3 C2 C6 112(4) . . ?
C1 C2 C6 108.3(10) . . ?
C5 C4 C3 126(3) . . ?
C4 C3 C2 119(3) . . ?
C4 C5 N2 116(3) . . ?
C2 C1 N1 112(4) . . ?

_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_c:\users\dell\desktop\504\w-504
_database_code_depnum_ccdc_archive 'CCDC 1861842'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2018-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H17 Br3.40 Cl0.60 N2 Pb'
_chemical_formula_weight         617.37

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   24.3453(17)
_cell_length_b                   7.8535(3)
_cell_length_c                   8.1277(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.776(6)
_cell_angle_gamma                90.00
_cell_volume                     1535.79(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    2242
_cell_measurement_theta_min      4.1920
_cell_measurement_theta_max      28.9830

_exptl_crystal_description       slice
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1113
_exptl_absorpt_coefficient_mu    19.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.21536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4731
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         26.37
_reflns_number_total             2413
_reflns_number_gt                2045
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0968P)²+29.4562P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         2413
_refine_ls_number_parameters     121
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1658
_refine_ls_wR_factor_gt          0.1512
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.03399(17) 0.24847(19) 0.8601(4) 0.0217(2) Uani 1 1 d . . .
Br1 Br -0.08798(17) 0.3105(5) 0.7781(5) 0.0114(11) Uani 0.40 1 d P . .
Br3 Br 0.15602(15) 0.1928(6) 0.9416(4) 0.0344(11) Uani 1 1 d . . .
Br4 Br 0.0521(2) 0.4323(6) 0.5540(5) 0.0426(13) Uani 1 1 d . . .
Br2 Br 0.0158(2) 0.0684(5) 1.1653(6) 0.0420(13) Uani 1 1 d . . .
Cl1 Cl -0.08798(17) 0.3105(5) 0.7781(5) 0.0114(11) Uani 0.60 1 d P . .
C3 C -0.2145(14) 0.827(3) 0.591(5) 0.054(4) Uani 1 1 d DU . .
H3A H -0.2239 0.9342 0.6452 0.065 Uiso 1 1 calc R . .
H3B H -0.1962 0.8596 0.4953 0.065 Uiso 1 1 calc R . .
N2 N -0.3586(11) 0.735(4) 0.361(4) 0.046(6) Uani 1 1 d DU . .
H2A H -0.3757 0.7397 0.2534 0.069 Uiso 1 1 calc R . .
H2B H -0.3780 0.7975 0.4264 0.069 Uiso 1 1 calc R . .
H2C H -0.3570 0.6244 0.3960 0.069 Uiso 1 1 calc R . .
N1 N -0.0757(10) 0.728(4) 0.875(4) 0.039(6) Uani 1 1 d DU . .
H1A H -0.0816 0.6134 0.8744 0.059 Uiso 1 1 calc R . .
H1B H -0.0802 0.7710 0.9762 0.059 Uiso 1 1 calc R . .
H1C H -0.0405 0.7493 0.8557 0.059 Uiso 1 1 calc R . .
C6 C -0.1927(11) 0.711(5) 0.872(3) 0.065(7) Uani 1 1 d DU . .
H6A H -0.2275 0.7733 0.8722 0.098 Uiso 1 1 calc R . .
H6B H -0.1647 0.7528 0.9623 0.098 Uiso 1 1 calc R . .
H6C H -0.1991 0.5892 0.8881 0.098 Uiso 1 1 calc R . .
C5 C -0.3006(10) 0.804(4) 0.372(3) 0.050(5) Uani 1 1 d DU . .
H5A H -0.2839 0.7670 0.2747 0.060 Uiso 1 1 calc R . .
H5B H -0.3017 0.9303 0.3728 0.060 Uiso 1 1 calc R . .
C4 C -0.2668(12) 0.743(4) 0.526(4) 0.052(5) Uani 1 1 d DU . .
H4A H -0.2906 0.7457 0.6142 0.063 Uiso 1 1 calc R . .
H4B H -0.2582 0.6216 0.5077 0.063 Uiso 1 1 calc R . .
C2 C -0.1729(9) 0.737(4) 0.711(3) 0.052(4) Uani 1 1 d DU . .
C1 C -0.1167(8) 0.810(3) 0.742(3) 0.040(4) Uani 1 1 d DU . .
H1D H -0.1200 0.9317 0.7709 0.048 Uiso 1 1 calc R . .
H1E H -0.1011 0.8058 0.6361 0.048 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.0231(4) 0.0215(3) 0.0217(4) 0.0015(2) 0.0069(3) 0.0018(2)
Br1 0.009(3) 0.007(2) 0.017(3) -0.005(2) 0.001(2) 0.0046(19)
Br3 0.021(3) 0.048(2) 0.035(3) 0.005(2) 0.006(2) 0.007(2)
Br4 0.058(4) 0.041(2) 0.033(2) 0.0111(19) 0.020(2) 0.007(2)
Br2 0.053(4) 0.035(2) 0.042(2) 0.010(2) 0.019(3) 0.002(2)
Cl1 0.009(3) 0.007(2) 0.017(3) -0.005(2) 0.001(2) 0.0046(19)
C3 0.045(8) 0.046(8) 0.066(9) 0.008(9) -0.012(7) -0.023(9)
N2 0.043(8) 0.047(9) 0.045(10) 0.017(7) -0.001(7) -0.019(7)
N1 0.032(10) 0.055(13) 0.032(12) 0.026(9) 0.006(8) -0.022(9)
C6 0.037(13) 0.098(16) 0.055(11) 0.009(12) -0.015(9) -0.029(13)
C5 0.045(9) 0.043(9) 0.059(10) 0.021(9) -0.006(8) -0.029(9)
C4 0.045(8) 0.043(8) 0.063(9) 0.021(8) -0.010(7) -0.026(9)
C2 0.043(8) 0.049(8) 0.057(9) 0.004(8) -0.011(7) -0.019(8)
C1 0.041(8) 0.032(9) 0.043(9) 0.007(8) -0.006(8) -0.011(8)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br2 2.946(6) . ?
Pb1 Br2 2.947(5) 2_554 ?
Pb1 Br4 2.959(5) 2_565 ?
Pb1 Br4 2.967(6) . ?
Pb1 Br3 2.976(5) . ?
Pb1 Br1 2.982(6) . ?
Br4 Pb1 2.959(5) 2_564 ?
Br2 Pb1 2.947(5) 2 ?
C3 C4 1.463(10) . ?
C3 C2 1.475(10) . ?
N2 C5 1.503(10) . ?
N1 C1 1.504(10) . ?
C6 C2 1.473(10) . ?
C5 C4 1.466(10) . ?
C2 C1 1.470(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Pb1 Br2 91.01(7) . 2_554 ?
Br2 Pb1 Br4 89.3(2) . 2_565 ?
Br2 Pb1 Br4 179.7(2) 2_554 2_565 ?
Br2 Pb1 Br4 179.6(2) . . ?
Br2 Pb1 Br4 89.4(2) 2_554 . ?
Br4 Pb1 Br4 90.30(7) 2_565 . ?
Br2 Pb1 Br3 90.86(15) . . ?
Br2 Pb1 Br3 93.34(15) 2_554 . ?
Br4 Pb1 Br3 86.74(15) 2_565 . ?
Br4 Pb1 Br3 89.24(16) . . ?
Br2 Pb1 Br1 89.67(16) . . ?
Br2 Pb1 Br1 87.44(14) 2_554 . ?
Br4 Pb1 Br1 92.48(15) 2_565 . ?
Br4 Pb1 Br1 90.22(16) . . ?
Br3 Pb1 Br1 179.05(17) . . ?
Pb1 Br4 Pb1 146.1(2) 2_564 . ?
Pb1 Br2 Pb1 145.9(2) . 2 ?
C4 C3 C2 119.7(16) . . ?
C4 C5 N2 109(2) . . ?
C3 C4 C5 120(2) . . ?
C1 C2 C6 109.1(10) . . ?
C1 C2 C3 117(2) . . ?
C6 C2 C3 112(3) . . ?
C2 C1 N1 116.8(19) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         5.019
_refine_diff_density_min         -2.245
_refine_diff_density_rms         0.358
####################################################################### 
# 
# 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_c:\users\dell\desktop\w67\autost~1\w67
_database_code_depnum_ccdc_archive 'CCDC 1861841'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2018-09-20 downloaded from the CCDC.
;
_audit_creation_date             2018-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Br3.8 Cl0.2 Pb, C6 H18 N2'
_chemical_formula_sum            'C6 H18 Br3.80 Cl0.20 N2 Pb'
_chemical_formula_weight         636.16
_chemical_absolute_configuration unk
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   24.3895(10)
_cell_length_b                   7.8879(3)
_cell_length_c                   8.2067(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.966(2)
_cell_angle_gamma                90.00
_cell_volume                     1559.53(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7305
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.72
_exptl_absorpt_coefficient_mu    20.559
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1146
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10879
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.38
_diffrn_ambient_temperature      100.15
_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       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                2914
_reflns_number_total             3218
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.423
_refine_diff_density_min         -3.466
_refine_diff_density_rms         0.357
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         3218
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0827P)²+4.8674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1245
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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, All N(H,H,H) groups
2. Shared sites
{Cl1, Br1}
3. Restrained distances
 C1-C2 = C2-C3 = C3-C4 = C4-C5 = C2-C6
 1.47 with sigma of 0.01
 C1-N1 = C5-N2
 1.5 with sigma of 0.01
 C3-C6
 2.4 with sigma of 0.01
 C6-N1
 3 with sigma of 0.01
 C2-N1
 2.55 with sigma of 0.01
4. Rigid bond restraints
 C1, C3, C2, C6, C4, C5, N1, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C1 \\sim C3 \\sim C2 \\sim C6 \\sim C4 \\sim C5 \\sim N1 \\sim N2: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Cl1) = Uanis(Br1)
6. Others
 Fixed Sof: Br1(0.8) Cl1(0.2)
7.a Ternary CH refined with riding coordinates:
 C2(H2)
7.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C1(H1D,H1E), C3(H3A,H3B), C4(H4A,H4B)
7.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Pb1 Pb 0.05317(8) 0.25059(10) 0.2760(2) 0.01735(13) Uani 1 d . . . .
Br2 Br 0.07177(9) 0.0702(2) -0.0304(2) 0.0320(5) Uani 1 d . . . .
Br3 Br -0.06922(8) 0.1952(4) 0.1953(2) 0.0298(6) Uani 1 d . . . .
Br4 Br 0.03527(8) 0.4302(2) 0.5828(2) 0.0280(5) Uani 1 d . . . .
Br1 Br 0.17504(8) 0.3108(4) 0.3600(2) 0.0263(6) Uani 0.80 d . . . .
Cl1 Cl 0.17504(8) 0.3108(4) 0.3600(2) 0.0263(6) Uani 0.20 d . . . .
N1 N -0.0556(4) 0.2271(17) 0.7915(15) 0.015(3) Uiso 1 d . . D U
H1A H -0.0688 0.2319 0.8892 0.023 Uiso 1 calc . . GR .
H1B H -0.0230 0.2850 0.8002 0.023 Uiso 1 calc . . GR .
H1C H -0.0499 0.1170 0.7656 0.023 Uiso 1 calc . . GR .
N2 N -0.3374(7) 0.231(3) 0.278(3) 0.060(6) Uani 1 d . . D U
H2A H -0.3349 0.1247 0.3206 0.090 Uiso 1 calc . . GR .
H2B H -0.3509 0.2260 0.1680 0.090 Uiso 1 calc . . GR .
H2C H -0.3606 0.2946 0.3297 0.090 Uiso 1 calc . . GR .
C2 C -0.1540(4) 0.236(2) 0.6357(17) 0.041(3) Uani 1 d . . D U
H2 H -0.1510 0.1167 0.5967 0.049 Uiso 1 calc . . R .
C5 C -0.2813(6) 0.311(2) 0.3015(19) 0.043(3) Uani 1 d . . D U
H5A H -0.2618 0.2809 0.2084 0.051 Uiso 1 calc . . R .
H5B H -0.2848 0.4357 0.3053 0.051 Uiso 1 calc . . R .
C1 C -0.0974(5) 0.3058(18) 0.6578(17) 0.034(3) Uani 1 d . . D U
H1D H -0.0996 0.4284 0.6814 0.041 Uiso 1 calc . . R .
H1E H -0.0830 0.2944 0.5519 0.041 Uiso 1 calc . . R .
C3 C -0.1944(7) 0.3210(14) 0.510(2) 0.046(3) Uani 1 d . . D U
H3A H -0.1998 0.4369 0.5510 0.056 Uiso 1 calc . . R .
H3B H -0.1767 0.3333 0.4101 0.056 Uiso 1 calc . . R .
C4 C -0.2496(7) 0.2481(19) 0.458(2) 0.044(3) Uani 1 d . . D U
H4A H -0.2721 0.2687 0.5467 0.053 Uiso 1 calc . . R .
H4B H -0.2454 0.1238 0.4485 0.053 Uiso 1 calc . . R .
C6 C -0.1781(5) 0.225(3) 0.7902(19) 0.067(5) Uani 1 d . . D U
H6A H -0.1989 0.3294 0.8040 0.101 Uiso 1 calc . . GR .
H6B H -0.1483 0.2121 0.8841 0.101 Uiso 1 calc . . GR .
H6C H -0.2032 0.1278 0.7847 0.101 Uiso 1 calc . . GR .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.0203(2) 0.01692(19) 0.01495(19) -0.00138(9) 0.00309(13) -0.00114(10)
Br2 0.0546(14) 0.0233(8) 0.0213(11) -0.0117(9) 0.0165(10) -0.0051(11)
Br3 0.0230(12) 0.0354(12) 0.0295(15) -0.0042(14) -0.0005(10) -0.0053(13)
Br4 0.0289(10) 0.0294(9) 0.0269(12) -0.0079(9) 0.0086(9) -0.0039(10)
Br1 0.0191(13) 0.0314(14) 0.0280(16) 0.0054(14) 0.0023(11) -0.0047(13)
Cl1 0.0191(13) 0.0314(14) 0.0280(16) 0.0054(14) 0.0023(11) -0.0047(13)
N2 0.041(8) 0.075(12) 0.057(11) -0.006(7) -0.017(7) -0.007(6)
C2 0.026(6) 0.044(6) 0.048(6) 0.014(5) -0.009(5) 0.000(5)
C5 0.042(7) 0.038(6) 0.042(7) 0.015(6) -0.015(6) -0.010(6)
C1 0.027(5) 0.038(6) 0.036(6) 0.006(6) 0.002(5) 0.001(5)
C3 0.041(5) 0.033(5) 0.057(6) 0.014(6) -0.016(5) 0.001(6)
C4 0.041(6) 0.038(6) 0.047(7) 0.018(5) -0.016(6) -0.003(5)
C6 0.038(9) 0.116(14) 0.044(8) 0.018(9) -0.002(7) -0.012(9)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br2 2.985(2) 2 ?
Pb1 Br2 2.985(2) . ?
Pb1 Br3 2.987(3) . ?
Pb1 Br4 2.971(2) 2_564 ?
Pb1 Br4 2.980(3) . ?
Pb1 Br1 2.983(3) . ?
Br2 Pb1 2.985(2) 2_554 ?
Br4 Pb1 2.971(2) 2_565 ?
N1 C1 1.509(9) . ?
N2 C5 1.489(9) . ?
C2 C1 1.471(9) . ?
C2 C3 1.471(9) . ?
C2 C6 1.482(9) . ?
C5 C4 1.477(9) . ?
C3 C4 1.467(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
Br2 Pb1 Br2 90.79(3) . 2 ?
Br2 Pb1 Br3 93.30(9) 2 . ?
Br2 Pb1 Br3 91.22(8) . . ?
Br4 Pb1 Br2 179.67(12) . . ?
Br4 Pb1 Br2 89.05(9) 2_564 . ?
Br4 Pb1 Br2 179.69(10) 2_564 2 ?
Br4 Pb1 Br2 89.05(9) . 2 ?
Br4 Pb1 Br3 86.97(8) 2_564 . ?
Br4 Pb1 Br3 89.08(7) . . ?
Br4 Pb1 Br4 91.10(3) 2_564 . ?
Br4 Pb1 Br1 92.67(8) 2_564 . ?
Br4 Pb1 Br1 90.04(8) . . ?
Br1 Pb1 Br2 87.06(8) . 2 ?
Br1 Pb1 Br2 89.66(8) . . ?
Br1 Pb1 Br3 179.05(11) . . ?
Pb1 Br2 Pb1 145.30(9) . 2_554 ?
Pb1 Br4 Pb1 145.59(9) 2_565 . ?
C1 C2 C3 115.4(12) . . ?
C1 C2 C6 114.0(11) . . ?
C3 C2 C6 108.2(8) . . ?
C4 C5 N2 108.6(14) . . ?
C2 C1 N1 116.7(9) . . ?
C4 C3 C2 120.7(9) . . ?
C3 C4 C5 117.1(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
