# Supplementary Information (SI) for ChemComm.
# 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_0228_2_0ma
_database_code_depnum_ccdc_archive 'CCDC 2206169'
loop_
_audit_author_name
_audit_author_address
'Dongjie Tian'
;Xiamen University
China
;
_audit_update_record             
;
2024-03-25 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_audit_creation_date             2024-03-25
_audit_creation_method           
;
Olex2 1.3-alpha
(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         'Br10 Pb2, 2(C6 H18 N3), H2 O'
_chemical_formula_sum            'C12 H38 Br10 N6 O Pb2'
_chemical_formula_weight         1495.96
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.7743(4)
_cell_length_b                   17.5198(7)
_cell_length_c                   13.7748(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.25
_cell_angle_gamma                90
_cell_volume                     3304.43(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6732
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.469
_shelx_estimated_absorpt_T_min   0.348
_exptl_absorpt_coefficient_mu    22.287
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0082
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.007
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            57011
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         1.888
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5250
_reflns_number_total             6748
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.229
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6748
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.043
_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)+(0.0383P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N5-C11 = N3-C13
 1.47 with sigma of 0.01
 C13-C3 = C11-C7
 1.52 with sigma of 0.01
 H6B-H1D
 2.22 with sigma of 0.01
 N2-C7 \\sim N2-C3
 with sigma of 0.02
 C7-N5 \\sim C3-N3
 with sigma of 0.04
 N2-C11 \\sim N2-C13
 with sigma of 0.04
 C7-C11 \\sim C3-C13
 with sigma of 0.02
 N5-C11 \\sim N3-C13
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C7 \\sim N5 \\sim C11 \\sim C3 \\sim N3 \\sim C13 \\sim N2: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(N3)=Sof(H3C)=Sof(H3D)=Sof(H3E)=Sof(C13)=
 Sof(H13A)=Sof(H13B)=1-FVAR(1)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(N5)=Sof(H5C)=Sof(H5D)=Sof(H5E)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=FVAR(1)
 Fixed Sof: H2B(0.33333) H2A(0.6666)
5.a Free rotating group:
 O1(H1C,H1D)
5.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2B), N2(H2A)
5.c Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), N6(H6A,H6B), C1(H1A,H1B), C4(H4C,H4D), C6(H6C,H6D), C8(H8A,H8B),
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B), C7(H7A,H7B), C2(H2C,H2D),
 C9(H9A,H9B), C5(H5A,H5B), C11(H11A,H11B), C3(H3A,H3B), C13(H13A,H13B)
5.d Idealised Me refined as rotating group:
 N7(H7C,H7D,H7E), N5(H5C,H5D,H5E), N3(H3C,H3D,H3E)
;
_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 0.06148(2) 0.54808(2) 0.72061(2) 0.02401(9) Uani 1 1 d . . . . .
Pb2 Pb 0.47482(2) 0.42040(2) 0.80605(2) 0.02474(9) Uani 1 1 d . . . . .
Br1 Br -0.00179(6) 0.39066(5) 0.77152(6) 0.02960(19) Uani 1 1 d . . . . .
Br4 Br 0.67113(6) 0.35250(5) 0.82898(6) 0.02799(19) Uani 1 1 d . . . . .
Br6 Br 0.000000 0.500000 0.500000 0.0306(3) Uani 1 2 d S . P . .
Br8 Br -0.13584(6) 0.61343(5) 0.70949(6) 0.02947(19) Uani 1 1 d . . . . .
Br10 Br 0.14733(7) 0.68855(5) 0.64982(6) 0.0324(2) Uani 1 1 d . . . . .
Br11 Br 0.06539(6) 0.59982(5) 0.92404(6) 0.0316(2) Uani 1 1 d . . . . .
Br3 Br 0.57733(7) 0.55466(5) 0.71006(6) 0.0371(2) Uani 1 1 d . . . . .
Br7 Br 0.27056(7) 0.48878(6) 0.73936(7) 0.0396(2) Uani 1 1 d . . . . .
Br2 Br 0.39717(7) 0.28494(6) 0.89284(7) 0.0396(2) Uani 1 1 d . . . . .
Br9 Br 0.45484(7) 0.33533(7) 0.62434(6) 0.0448(3) Uani 1 1 d . . . . .
Br5 Br 0.500000 0.500000 1.000000 0.0608(5) Uani 1 2 d S . P . .
N1 N 0.1575(5) 0.1727(4) 0.5531(4) 0.0243(15) Uani 1 1 d . . . . .
H1 H 0.112179 0.152915 0.599233 0.029 Uiso 1 1 calc R U . . .
O1 O 0.2747(5) 0.4087(4) 0.4904(4) 0.0415(16) Uani 1 1 d G . . . .
H1C H 0.329687 0.387229 0.512412 0.062 Uiso 1 1 d G U . . .
H1D H 0.272061 0.404478 0.427258 0.062 Uiso 1 1 d DG U . . .
N4 N 0.1424(5) 0.3349(4) 0.6032(5) 0.0311(17) Uani 1 1 d . . . . .
H4A H 0.181686 0.358849 0.563751 0.037 Uiso 1 1 calc R U . . .
H4B H 0.116545 0.371011 0.640301 0.037 Uiso 1 1 calc R U . . .
N6 N 0.2601(5) 0.5662(4) 0.5006(5) 0.0338(17) Uani 1 1 d . . . . .
H6A H 0.222517 0.584431 0.545860 0.041 Uiso 1 1 calc R U . . .
H6B H 0.262294 0.514453 0.505771 0.041 Uiso 1 1 calc DR U . . .
N7 N 0.1777(5) -0.0030(4) 0.6093(5) 0.0323(17) Uani 1 1 d . . . . .
H7C H 0.127716 -0.022050 0.567727 0.039 Uiso 1 1 calc R U . . .
H7D H 0.153285 0.026807 0.654953 0.039 Uiso 1 1 calc R U . . .
H7E H 0.212423 -0.042169 0.639343 0.039 Uiso 1 1 calc R U . . .
N2 N 0.3125(5) 0.7081(4) 0.4106(5) 0.0309(15) Uani 1 1 d D U . . .
H2B H 0.354504 0.690522 0.360169 0.037 Uiso 0.3333 1 calc R U P A 2
H2A H 0.353358 0.685131 0.362456 0.037 Uiso 0.6666 1 calc R U P B 1
C1 C 0.2015(6) 0.2802(5) 0.6680(6) 0.0284(19) Uani 1 1 d . . . . .
H1A H 0.160580 0.259345 0.716525 0.034 Uiso 1 1 calc R U . . .
H1B H 0.256934 0.307771 0.703998 0.034 Uiso 1 1 calc R U . . .
C4 C 0.0614(6) 0.2947(5) 0.5415(6) 0.033(2) Uani 1 1 d . . . . .
H4C H 0.026718 0.331421 0.495281 0.039 Uiso 1 1 calc R U . . .
H4D H 0.013874 0.274131 0.583741 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2406(6) 0.2149(5) 0.6119(5) 0.0273(18) Uani 1 1 d . . . . .
H6C H 0.277091 0.179157 0.658074 0.033 Uiso 1 1 calc R U . . .
H6D H 0.286282 0.234972 0.567331 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1898(6) 0.1075(5) 0.4956(6) 0.0289(19) Uani 1 1 d . . . . .
H8A H 0.233535 0.127413 0.448995 0.035 Uiso 1 1 calc R U . . .
H8B H 0.131674 0.085734 0.456654 0.035 Uiso 1 1 calc R U . . .
C10 C 0.2159(7) 0.5885(5) 0.3998(6) 0.036(2) Uani 1 1 d . . . . .
H10A H 0.255481 0.566835 0.350721 0.044 Uiso 1 1 calc R U . . .
H10B H 0.149122 0.567185 0.387655 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3583(6) 0.6831(5) 0.5103(6) 0.032(2) Uani 1 1 d . . . . .
H12A H 0.426059 0.702608 0.521295 0.038 Uiso 1 1 calc R U . . .
H12B H 0.321071 0.705012 0.561119 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1022(6) 0.2302(5) 0.4851(6) 0.0298(19) Uani 1 1 d . . . . .
H14A H 0.146739 0.251364 0.440159 0.036 Uiso 1 1 calc R U . . .
H14B H 0.048022 0.203958 0.445293 0.036 Uiso 1 1 calc R U . . .
C7 C 0.318(2) 0.7943(9) 0.397(3) 0.032(3) Uani 0.388(12) 1 d D U P C 1
H7A H 0.250996 0.813831 0.382372 0.039 Uiso 0.388(12) 1 calc R U P C 1
H7B H 0.345134 0.816730 0.460464 0.039 Uiso 0.388(12) 1 calc R U P C 1
C2 C 0.2425(6) 0.0433(5) 0.5536(6) 0.033(2) Uani 1 1 d . . . . .
H2C H 0.273340 0.009530 0.508174 0.039 Uiso 1 1 calc R U . . .
H2D H 0.295235 0.065445 0.599682 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2116(6) 0.6728(5) 0.3892(6) 0.034(2) Uani 1 1 d . . . . .
H9A H 0.167706 0.694087 0.434656 0.040 Uiso 1 1 calc R U . . .
H9B H 0.184363 0.686021 0.321807 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3593(7) 0.5978(5) 0.5188(7) 0.038(2) Uani 1 1 d . . . . .
H5A H 0.400578 0.576013 0.471208 0.045 Uiso 1 1 calc R U . . .
H5B H 0.388174 0.583009 0.585160 0.045 Uiso 1 1 calc R U . . .
N5 N 0.4837(12) 0.8318(12) 0.3516(15) 0.044(5) Uani 0.388(12) 1 d D U P C 1
H5C H 0.513614 0.856683 0.305072 0.053 Uiso 0.388(12) 1 calc R U P C 1
H5D H 0.510350 0.784568 0.361415 0.053 Uiso 0.388(12) 1 calc R U P C 1
H5E H 0.492082 0.858771 0.408431 0.053 Uiso 0.388(12) 1 calc R U P C 1
C11 C 0.3785(13) 0.8246(13) 0.3192(15) 0.035(3) Uani 0.388(12) 1 d D U P C 1
H11A H 0.369983 0.789971 0.262139 0.041 Uiso 0.388(12) 1 calc R U P C 1
H11B H 0.352805 0.875278 0.297632 0.041 Uiso 0.388(12) 1 calc R U P C 1
C3 C 0.2989(12) 0.7937(7) 0.402(2) 0.033(3) Uani 0.612(12) 1 d D U P C 2
H3A H 0.278844 0.813700 0.463911 0.040 Uiso 0.612(12) 1 calc R U P C 2
H3B H 0.245811 0.804731 0.349475 0.040 Uiso 0.612(12) 1 calc R U P C 2
N3 N 0.4160(10) 0.8223(8) 0.2792(8) 0.049(4) Uani 0.612(12) 1 d D U P C 2
H3C H 0.360834 0.824765 0.236556 0.059 Uiso 0.612(12) 1 calc R U P C 2
H3D H 0.444212 0.775634 0.275030 0.059 Uiso 0.612(12) 1 calc R U P C 2
H3E H 0.458559 0.859144 0.264211 0.059 Uiso 0.612(12) 1 calc R U P C 2
C13 C 0.3909(10) 0.8344(8) 0.3795(9) 0.035(3) Uani 0.612(12) 1 d D U P C 2
H13A H 0.382725 0.889821 0.390120 0.042 Uiso 0.612(12) 1 calc R U P C 2
H13B H 0.446122 0.816743 0.426147 0.042 Uiso 0.612(12) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 Br1 2.9983(9) . ?
Pb1 Br6 3.1782(3) . ?
Pb1 Br8 2.9378(9) . ?
Pb1 Br10 2.9423(9) . ?
Pb1 Br11 2.9401(8) . ?
Pb1 Br7 3.0460(9) . ?
Pb2 Br4 2.9396(9) . ?
Pb2 Br3 3.1114(10) . ?
Pb2 Br7 3.1036(9) . ?
Pb2 Br2 2.9127(10) . ?
Pb2 Br9 2.9004(9) . ?
Pb2 Br5 3.0001(3) . ?
N1 H1 1.0000 . ?
N1 C6 1.521(9) . ?
N1 C8 1.487(10) . ?
N1 C14 1.521(10) . ?
O1 H1C 0.8697 . ?
O1 H1D 0.8702 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C1 1.491(10) . ?
N4 C4 1.502(10) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C10 1.505(10) . ?
N6 C5 1.471(11) . ?
N7 H7C 0.9100 . ?
N7 H7D 0.9100 . ?
N7 H7E 0.9100 . ?
N7 C2 1.480(11) . ?
N2 H2B 1.0000 . ?
N2 H2A 1.0000 . ?
N2 C12 1.512(10) . ?
N2 C7 1.526(16) . ?
N2 C9 1.520(11) . ?
N2 C3 1.514(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C6 1.511(11) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C4 C14 1.514(11) . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C2 1.517(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.484(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C5 1.499(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C11 1.520(9) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N5 H5C 0.9100 . ?
N5 H5D 0.9100 . ?
N5 H5E 0.9100 . ?
N5 C11 1.475(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C13 1.515(9) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
N3 H3E 0.9100 . ?
N3 C13 1.476(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Pb1 Br6 85.750(17) . . ?
Br1 Pb1 Br7 87.86(3) . . ?
Br8 Pb1 Br1 94.58(3) . . ?
Br8 Pb1 Br6 84.533(17) . . ?
Br8 Pb1 Br10 93.42(3) . . ?
Br8 Pb1 Br11 81.40(2) . . ?
Br8 Pb1 Br7 176.51(3) . . ?
Br10 Pb1 Br1 169.87(3) . . ?
Br10 Pb1 Br6 88.835(17) . . ?
Br10 Pb1 Br7 84.43(3) . . ?
Br11 Pb1 Br1 92.08(2) . . ?
Br11 Pb1 Br6 165.55(2) . . ?
Br11 Pb1 Br10 95.26(3) . . ?
Br11 Pb1 Br7 96.04(3) . . ?
Br7 Pb1 Br6 98.150(19) . . ?
Br4 Pb2 Br3 84.08(3) . . ?
Br4 Pb2 Br7 169.02(3) . . ?
Br4 Pb2 Br5 94.392(17) . . ?
Br7 Pb2 Br3 91.21(3) . . ?
Br2 Pb2 Br4 90.04(3) . . ?
Br2 Pb2 Br3 173.86(3) . . ?
Br2 Pb2 Br7 94.27(3) . . ?
Br2 Pb2 Br5 91.45(2) . . ?
Br9 Pb2 Br4 83.37(3) . . ?
Br9 Pb2 Br3 91.52(3) . . ?
Br9 Pb2 Br7 86.85(3) . . ?
Br9 Pb2 Br2 86.04(3) . . ?
Br9 Pb2 Br5 176.62(3) . . ?
Br5 Pb2 Br3 90.757(19) . . ?
Br5 Pb2 Br7 95.589(19) . . ?
Pb1 Br6 Pb1 180.0 . 3_566 ?
Pb1 Br7 Pb2 167.17(4) . . ?
Pb2 Br5 Pb2 179.999(17) 3_667 . ?
C6 N1 H1 108.4 . . ?
C6 N1 C14 107.7(6) . . ?
C8 N1 H1 108.4 . . ?
C8 N1 C6 113.9(6) . . ?
C8 N1 C14 109.8(6) . . ?
C14 N1 H1 108.4 . . ?
H1C O1 H1D 104.6 . . ?
H4A N4 H4B 108.0 . . ?
C1 N4 H4A 109.4 . . ?
C1 N4 H4B 109.4 . . ?
C1 N4 C4 111.2(7) . . ?
C4 N4 H4A 109.4 . . ?
C4 N4 H4B 109.4 . . ?
H6A N6 H6B 108.2 . . ?
C10 N6 H6A 109.8 . . ?
C10 N6 H6B 109.8 . . ?
C5 N6 H6A 109.8 . . ?
C5 N6 H6B 109.8 . . ?
C5 N6 C10 109.6(7) . . ?
H7C N7 H7D 109.5 . . ?
H7C N7 H7E 109.5 . . ?
H7D N7 H7E 109.5 . . ?
C2 N7 H7C 109.5 . . ?
C2 N7 H7D 109.5 . . ?
C2 N7 H7E 109.5 . . ?
C12 N2 H2B 109.0 . . ?
C12 N2 H2A 106.0 . . ?
C12 N2 C7 112.0(17) . . ?
C12 N2 C9 109.9(6) . . ?
C12 N2 C3 113.2(12) . . ?
C7 N2 H2A 106.0 . . ?
C9 N2 H2B 109.0 . . ?
C9 N2 H2A 106.0 . . ?
C9 N2 C7 116.1(15) . . ?
C3 N2 H2B 109.0 . . ?
C3 N2 C9 106.6(9) . . ?
N4 C1 H1A 109.1 . . ?
N4 C1 H1B 109.1 . . ?
N4 C1 C6 112.5(6) . . ?
H1A C1 H1B 107.8 . . ?
C6 C1 H1A 109.1 . . ?
C6 C1 H1B 109.1 . . ?
N4 C4 H4C 109.6 . . ?
N4 C4 H4D 109.6 . . ?
N4 C4 C14 110.2(7) . . ?
H4C C4 H4D 108.1 . . ?
C14 C4 H4C 109.6 . . ?
C14 C4 H4D 109.6 . . ?
N1 C6 H6C 109.5 . . ?
N1 C6 H6D 109.5 . . ?
C1 C6 N1 110.5(6) . . ?
C1 C6 H6C 109.5 . . ?
C1 C6 H6D 109.5 . . ?
H6C C6 H6D 108.1 . . ?
N1 C8 H8A 108.2 . . ?
N1 C8 H8B 108.2 . . ?
N1 C8 C2 116.3(7) . . ?
H8A C8 H8B 107.4 . . ?
C2 C8 H8A 108.2 . . ?
C2 C8 H8B 108.2 . . ?
N6 C10 H10A 109.5 . . ?
N6 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C9 C10 N6 110.9(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
N2 C12 H12A 109.4 . . ?
N2 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C5 C12 N2 111.1(7) . . ?
C5 C12 H12A 109.4 . . ?
C5 C12 H12B 109.4 . . ?
N1 C14 H14A 109.3 . . ?
N1 C14 H14B 109.3 . . ?
C4 C14 N1 111.6(6) . . ?
C4 C14 H14A 109.3 . . ?
C4 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N2 C7 H7A 107.8 . . ?
N2 C7 H7B 107.8 . . ?
H7A C7 H7B 107.1 . . ?
C11 C7 N2 118.1(17) . . ?
C11 C7 H7A 107.8 . . ?
C11 C7 H7B 107.8 . . ?
N7 C2 C8 113.5(7) . . ?
N7 C2 H2C 108.9 . . ?
N7 C2 H2D 108.9 . . ?
C8 C2 H2C 108.9 . . ?
C8 C2 H2D 108.9 . . ?
H2C C2 H2D 107.7 . . ?
N2 C9 H9A 109.4 . . ?
N2 C9 H9B 109.4 . . ?
C10 C9 N2 111.1(7) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N6 C5 C12 111.1(7) . . ?
N6 C5 H5A 109.4 . . ?
N6 C5 H5B 109.4 . . ?
C12 C5 H5A 109.4 . . ?
C12 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
H5C N5 H5D 109.5 . . ?
H5C N5 H5E 109.5 . . ?
H5D N5 H5E 109.5 . . ?
C11 N5 H5C 109.5 . . ?
C11 N5 H5D 109.5 . . ?
C11 N5 H5E 109.5 . . ?
C7 C11 H11A 108.7 . . ?
C7 C11 H11B 108.7 . . ?
N5 C11 C7 114.1(19) . . ?
N5 C11 H11A 108.7 . . ?
N5 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
N2 C3 C13 112.6(10) . . ?
H3A C3 H3B 107.8 . . ?
C13 C3 H3A 109.1 . . ?
C13 C3 H3B 109.1 . . ?
H3C N3 H3D 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
C13 N3 H3C 109.5 . . ?
C13 N3 H3D 109.5 . . ?
C13 N3 H3E 109.5 . . ?
C3 C13 H13A 108.7 . . ?
C3 C13 H13B 108.7 . . ?
N3 C13 C3 114.2(15) . . ?
N3 C13 H13A 108.7 . . ?
N3 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?

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
O1 H1C Br9 0.87 2.37 3.196(6) 159.7 . yes
O1 H1D Br8 0.87 2.53 3.201(6) 134.6 3_566 yes
N4 H4A O1 0.91 1.93 2.833(10) 174.5 . yes
N6 H6B O1 0.91 1.87 2.772(10) 168.2 . yes
N5 H5C Br3 0.91 2.27 3.157(19) 165.3 4_575 yes
N5 H5D Br9 0.91 2.16 3.06(2) 168.8 3_666 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 C8 C2 N7 71.3(9) . . . . ?
N4 C1 C6 N1 -57.0(9) . . . . ?
N4 C4 C14 N1 58.5(9) . . . . ?
N6 C10 C9 N2 57.3(9) . . . . ?
N2 C12 C5 N6 -57.7(10) . . . . ?
N2 C7 C11 N5 -84(3) . . . . ?
N2 C3 C13 N3 72(2) . . . . ?
C1 N4 C4 C14 -54.6(9) . . . . ?
C4 N4 C1 C6 54.7(9) . . . . ?
C6 N1 C8 C2 61.6(9) . . . . ?
C6 N1 C14 C4 -59.7(8) . . . . ?
C8 N1 C6 C1 180.0(6) . . . . ?
C8 N1 C14 C4 175.7(7) . . . . ?
C10 N6 C5 C12 59.1(10) . . . . ?
C12 N2 C7 C11 116(3) . . . . ?
C12 N2 C9 C10 -54.5(9) . . . . ?
C12 N2 C3 C13 82.8(19) . . . . ?
C14 N1 C6 C1 57.9(8) . . . . ?
C14 N1 C8 C2 -177.5(7) . . . . ?
C7 N2 C12 C5 -175.2(11) . . . . ?
C7 N2 C9 C10 177.1(15) . . . . ?
C9 N2 C12 C5 54.2(9) . . . . ?
C9 N2 C7 C11 -117(2) . . . . ?
C9 N2 C3 C13 -156.2(15) . . . . ?
C5 N6 C10 C9 -59.2(10) . . . . ?
C3 N2 C12 C5 173.3(8) . . . . ?
C3 N2 C9 C10 -177.6(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
