# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_PMA
_database_code_depnum_ccdc_archive 'CCDC 2404396'
loop_
_audit_author_name
_audit_author_address
'Changchun Fan'
;Jinling Institute of Technology
China
;
_audit_update_record             
;
2024-11-21 deposited with the CCDC.	2025-02-19 downloaded from the CCDC.
;
_audit_creation_date             2024-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H2 O, Br10 Pb2, 2(C6 H18 N3)'
_chemical_formula_sum            'C12 H38 Br10 N6 O Pb2'
_chemical_formula_weight         1495.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'H C N Br Pb'
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                   13.8538(3)
_cell_length_b                   17.5673(4)
_cell_length_c                   13.8398(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.191(2)
_cell_angle_gamma                90
_cell_volume                     3348.60(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20977
_cell_measurement_temperature    299.80(10)
_cell_measurement_theta_max      31.0300
_cell_measurement_theta_min      2.2770
_shelx_estimated_absorpt_T_max   0.096
_shelx_estimated_absorpt_T_min   0.096
_exptl_absorpt_coefficient_mu    21.993
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    2.967
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            98359
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.876
_diffrn_reflns_theta_min         1.879
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.80(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  20.00   0.50    0.40    --    5.69 -43.00  10.00   80
  2  ω    -67.00 -41.00   0.50    0.40    --    5.69 -43.00  10.00   52
  3  ω     16.00  79.00   0.50    0.40    --    5.69  43.00 162.00  126
  4  ω    -12.00  21.00   0.50    0.40    --    5.69 -36.00  85.63   66
  5  ω    -68.00 -27.00   0.50    0.40    --    5.69 -36.00  85.63   82
  6  ω    -68.00  21.00   0.50    0.40    --    5.69 -36.00 -81.67  178
  7  ω    -64.00  20.00   0.50    0.40    --    5.69 -33.00-144.33  168
  8  ω    -10.00  81.00   0.50    0.40    --    5.69  19.00 -30.00  182
  9  ω    -18.00  40.00   0.50    0.40    --    5.69 -99.00-180.00  116
 10  ω    -18.00  28.00   0.50    0.40    --   -6.24 -99.00 -60.00   92
 11  ω     -3.00  40.00   0.50    0.40    --    5.69 -99.00   0.00   86
 12  ω    -79.00  -2.00   0.50    0.40    --   -6.24 -43.00  10.00  154
 13  ω    -21.00  58.00   0.50    0.40    --   -6.24  43.00 162.00  158
 14  ω    -21.00  67.00   0.50    0.40    --   -6.24  38.00  30.00  176
;
_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      0.0066292000
_diffrn_orient_matrix_UB_12      0.0394890000
_diffrn_orient_matrix_UB_13      0.0091314000
_diffrn_orient_matrix_UB_21      0.0132252000
_diffrn_orient_matrix_UB_22      -0.0077883000
_diffrn_orient_matrix_UB_23      0.0499668000
_diffrn_orient_matrix_UB_31      0.0493270000
_diffrn_orient_matrix_UB_32      -0.0032136000
_diffrn_orient_matrix_UB_33      -0.0088064000
_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                6756
_reflns_number_total             9279
_reflns_odcompleteness_completeness 99.96
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.962
_refine_diff_density_min         -2.385
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         9279
_refine_ls_number_restraints     319
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0144P)²+29.6271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0889
_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
 C1-N1
 1.507 with sigma of 0.001
 O1-H1f = O1-H1g
 0.85 with sigma of 0.02
 H1f-H1g
 1.34 with sigma of 0.04
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 C1, H1a, H1b, C2, N1, H2a, H2b, N2, H1c, H1d, H1e, C3, C6, H2, H3a, H3b, C4,
 C5, H6a, H6b, H4a, H4b, N3, H5a, H5b, H3c, H3d
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C7, H7a, H7b, C8, H8a, H8b, N5, H4c, H4d, H4e, C9, C12, H5, H9a, H9b, C10,
  C11, H12a, H12b, H10a, H10b, N6, H11a, H11b, H6c, H6d
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Riding coordinates:
 N1(H1c,H1d,H1e), N2(H2), N4(H4c,H4d,H4e), N5(H5)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b),
 N3(H3c,H3d), C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C10(H10a,H10b), C11(H11a,
 H11b), C12(H12a,H12b), N6(H6c,H6d)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 0.2263(5) 0.4073(5) 0.5119(5) 0.0547(18) Uani 1 1 d D . . . .
H1F H 0.170(4) 0.398(7) 0.485(7) 0.082 Uiso 1 1 d D U . . .
H1G H 0.227(7) 0.392(7) 0.570(3) 0.082 Uiso 1 1 d D U . . .
Pb1 Pb 0.43818(2) 0.95127(2) 0.77939(2) 0.02431(8) Uani 1 1 d . U . . .
Pb2 Pb 0.02565(2) 1.07883(2) 0.69361(2) 0.02454(8) Uani 1 1 d . U . . .
Br1 Br 0.63550(6) 0.88774(5) 0.78920(6) 0.03500(19) Uani 1 1 d . U . . .
Br2 Br 0.43370(6) 0.89914(6) 0.57691(6) 0.0404(2) Uani 1 1 d . U . . .
Br3 Br 0.500000 1.000000 1.000000 0.0360(3) Uani 1 2 d S U P . .
Br4 Br 0.35473(7) 0.81095(5) 0.85156(7) 0.0391(2) Uani 1 1 d . U . . .
Br5 Br 0.50091(6) 1.10862(5) 0.72828(6) 0.03480(19) Uani 1 1 d . U . . .
Br6 Br 0.22982(6) 1.01084(6) 0.75956(8) 0.0498(3) Uani 1 1 d . U . . .
Br7 Br 0.000000 1.000000 0.500000 0.0763(6) Uani 1 2 d S U P . .
Br8 Br -0.16988(5) 1.14676(5) 0.67058(6) 0.03145(18) Uani 1 1 d . U . . .
Br9 Br 0.04563(6) 1.16155(7) 0.87661(7) 0.0495(3) Uani 1 1 d . U . . .
Br10 Br -0.07570(7) 0.94472(6) 0.78853(8) 0.0469(2) Uani 1 1 d . U . . .
Br11 Br 0.10242(7) 1.21539(6) 0.60811(8) 0.0506(3) Uani 1 1 d . U . . .
C1 C 0.1104(11) 0.8308(9) 0.6164(9) 0.094(4) Uani 1 1 d D U . . .
H1A H 0.057911 0.815466 0.568309 0.113 Uiso 1 1 calc R U . . .
H1B H 0.121625 0.884757 0.607676 0.113 Uiso 1 1 calc R U . . .
C2 C 0.1924(9) 0.7918(6) 0.6003(10) 0.065(3) Uani 1 1 d . U . . .
H2A H 0.241740 0.803059 0.653494 0.077 Uiso 1 1 calc R U . . .
H2B H 0.215157 0.812087 0.541637 0.077 Uiso 1 1 calc R U . . .
C3 C 0.1430(6) 0.6815(5) 0.4914(6) 0.0345(17) Uani 1 1 d . U . . .
H3A H 0.180022 0.703134 0.442516 0.041 Uiso 1 1 calc R U . . .
H3B H 0.077060 0.700668 0.479886 0.041 Uiso 1 1 calc R U . . .
C4 C 0.1420(7) 0.5963(5) 0.4823(7) 0.043(2) Uani 1 1 d . U . . .
H4A H 0.102070 0.574523 0.528675 0.052 Uiso 1 1 calc R U . . .
H4B H 0.114446 0.581840 0.417498 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2845(6) 0.5883(6) 0.6016(7) 0.045(2) Uani 1 1 d . U . . .
H5A H 0.245679 0.566086 0.648718 0.054 Uiso 1 1 calc R U . . .
H5B H 0.349993 0.568491 0.614149 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2859(6) 0.6727(6) 0.6122(7) 0.0429(19) Uani 1 1 d . U . . .
H6A H 0.329003 0.694343 0.568678 0.051 Uiso 1 1 calc R U . . .
H6B H 0.311037 0.685987 0.678207 0.051 Uiso 1 1 calc R U . . .
N1 N 0.0795(11) 0.8182(8) 0.7163(9) 0.122(4) Uani 1 1 d D U . . .
H1C H 0.018330 0.802268 0.705797 0.146 Uiso 1 1 d R U . . .
H1D H 0.115280 0.783138 0.749867 0.146 Uiso 1 1 d R U . . .
H1E H 0.081740 0.861528 0.749867 0.146 Uiso 1 1 d R U . . .
N2 N 0.1865(5) 0.7060(4) 0.5896(5) 0.0336(14) Uani 1 1 d . U . . .
H2 H 0.146117 0.688148 0.632159 0.040 Uiso 1 1 d R U . . .
N3 N 0.2427(5) 0.5667(5) 0.5010(6) 0.0446(18) Uani 1 1 d . U . . .
H3C H 0.279017 0.586043 0.457811 0.053 Uiso 1 1 calc R U . . .
H3D H 0.242384 0.516266 0.494880 0.053 Uiso 1 1 calc R U . . .
C7 C 0.7414(6) 0.9555(5) 0.5519(7) 0.0389(19) Uani 1 1 d . U . . .
H7A H 0.792189 0.933702 0.597190 0.047 Uiso 1 1 calc R U . . .
H7B H 0.772254 0.987932 0.507530 0.047 Uiso 1 1 calc R U . . .
C8 C 0.6897(6) 0.8920(5) 0.4946(6) 0.0310(16) Uani 1 1 d . U . . .
H8A H 0.732276 0.872768 0.448962 0.037 Uiso 1 1 calc R U . . .
H8B H 0.632802 0.913049 0.456923 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7395(6) 0.7850(5) 0.6122(6) 0.0301(16) Uani 1 1 d . U . . .
H9A H 0.774030 0.820496 0.657217 0.036 Uiso 1 1 calc R U . . .
H9B H 0.784879 0.765908 0.569264 0.036 Uiso 1 1 calc R U . . .
C10 C 0.7021(6) 0.7196(5) 0.6682(6) 0.0352(18) Uani 1 1 d . U . . .
H10A H 0.756575 0.692518 0.702095 0.042 Uiso 1 1 calc R U . . .
H10B H 0.662828 0.739434 0.716422 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5642(7) 0.7061(5) 0.5428(7) 0.040(2) Uani 1 1 d . U . . .
H11A H 0.518166 0.726523 0.584133 0.048 Uiso 1 1 calc R U . . .
H11B H 0.529958 0.670254 0.498060 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6042(7) 0.7696(5) 0.4866(6) 0.0359(18) Uani 1 1 d . U . . .
H12A H 0.647719 0.748750 0.442909 0.043 Uiso 1 1 calc R U . . .
H12B H 0.551421 0.795031 0.447648 0.043 Uiso 1 1 calc R U . . .
N4 N 0.6780(6) 1.0033(4) 0.6071(5) 0.0405(18) Uani 1 1 d . U . . .
H4C H 0.694206 0.997003 0.670533 0.049 Uiso 1 1 d R U . . .
H4D H 0.616556 0.989243 0.591743 0.049 Uiso 1 1 d R U . . .
H4E H 0.684776 1.052093 0.591743 0.049 Uiso 1 1 d R U . . .
N5 N 0.6579(4) 0.8259(3) 0.5532(5) 0.0239(12) Uani 1 1 d . U . . .
H5 H 0.619868 0.845650 0.596646 0.029 Uiso 1 1 d R U . . .
N6 N 0.6430(5) 0.6659(4) 0.6035(6) 0.0379(16) Uani 1 1 d . U . . .
H6C H 0.681093 0.642319 0.565215 0.045 Uiso 1 1 calc R U . . .
H6D H 0.617311 0.630819 0.639469 0.045 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
O1 H1F 0.84(2) . ?
O1 H1G 0.84(2) . ?
Pb1 Br1 2.9422(8) . ?
Pb1 Br2 2.9424(9) . ?
Pb1 Br3 3.1976(3) . ?
Pb1 Br4 2.9429(9) . ?
Pb1 Br5 3.0048(9) . ?
Pb1 Br6 3.0548(9) . ?
Pb2 Br6 3.1150(9) . ?
Pb2 Br7 3.0031(3) . ?
Pb2 Br8 2.9458(8) . ?
Pb2 Br9 2.9072(9) . ?
Pb2 Br10 3.1059(10) . ?
Pb2 Br11 2.9253(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.366(17) . ?
C1 N1 1.5063(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 N2 1.515(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.502(13) . ?
C3 N2 1.489(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 N3 1.485(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.491(14) . ?
C5 N3 1.498(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N2 1.498(11) . ?
N1 H1C 0.8899 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8899 . ?
N2 H2 0.9102 . ?
N3 H3C 0.8900 . ?
N3 H3D 0.8900 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.504(12) . ?
C7 N4 1.484(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N5 1.509(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.509(11) . ?
C9 N5 1.503(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 N6 1.484(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.501(12) . ?
C11 N6 1.482(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 N5 1.495(10) . ?
N4 H4C 0.8898 . ?
N4 H4D 0.8900 . ?
N4 H4E 0.8900 . ?
N5 H5 0.9102 . ?
N6 H6C 0.8900 . ?
N6 H6D 0.8900 . ?

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
H1F O1 H1G 106(5) . . ?
Br1 Pb1 Br2 81.37(2) . . ?
Br1 Pb1 Br3 84.584(19) . . ?
Br1 Pb1 Br4 93.65(3) . . ?
Br1 Pb1 Br5 93.95(3) . . ?
Br1 Pb1 Br6 176.68(3) . . ?
Br2 Pb1 Br3 165.62(2) . . ?
Br2 Pb1 Br4 95.38(3) . . ?
Br2 Pb1 Br5 92.24(3) . . ?
Br2 Pb1 Br6 95.65(3) . . ?
Br4 Pb1 Br3 88.55(2) . . ?
Br4 Pb1 Br5 169.96(3) . . ?
Br4 Pb1 Br6 85.15(3) . . ?
Br5 Pb1 Br3 85.643(18) . . ?
Br5 Pb1 Br6 87.60(3) . . ?
Br6 Pb1 Br3 98.47(2) . . ?
Br7 Pb2 Br6 95.80(2) . . ?
Br7 Pb2 Br10 90.70(2) . . ?
Br8 Pb2 Br6 169.23(3) . . ?
Br8 Pb2 Br7 94.090(19) . . ?
Br8 Pb2 Br10 84.30(3) . . ?
Br9 Pb2 Br6 86.46(3) . . ?
Br9 Pb2 Br7 177.21(3) . . ?
Br9 Pb2 Br8 83.79(3) . . ?
Br9 Pb2 Br10 90.89(3) . . ?
Br9 Pb2 Br11 86.44(3) . . ?
Br10 Pb2 Br6 91.31(3) . . ?
Br11 Pb2 Br6 94.28(3) . . ?
Br11 Pb2 Br7 91.75(2) . . ?
Br11 Pb2 Br8 89.67(3) . . ?
Br11 Pb2 Br10 173.64(3) . . ?
Pb1 Br3 Pb1 180.0 . 3_677 ?
Pb1 Br6 Pb2 167.69(4) . . ?
Pb2 Br7 Pb2 180.0 3_576 . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C2 C1 N1 113.6(12) . . ?
N1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C1 C2 H2A 107.7 . . ?
C1 C2 H2B 107.7 . . ?
C1 C2 N2 118.6(11) . . ?
H2A C2 H2B 107.1 . . ?
N2 C2 H2A 107.7 . . ?
N2 C2 H2B 107.7 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
N2 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
N2 C3 C4 111.3(7) . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N3 C4 C3 109.6(8) . . ?
N3 C4 H4A 109.8 . . ?
N3 C4 H4B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C6 C5 N3 110.1(8) . . ?
N3 C5 H5A 109.6 . . ?
N3 C5 H5B 109.6 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C5 C6 N2 111.4(7) . . ?
H6A C6 H6B 108.0 . . ?
N2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C1 N1 H1C 104.9 . . ?
C1 N1 H1D 112.5 . . ?
C1 N1 H1E 110.9 . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C2 N2 H2 108.1 . . ?
C3 N2 C2 112.8(8) . . ?
C3 N2 C6 110.5(7) . . ?
C3 N2 H2 105.9 . . ?
C6 N2 C2 109.2(8) . . ?
C6 N2 H2 110.2 . . ?
C4 N3 C5 109.6(7) . . ?
C4 N3 H3C 109.8 . . ?
C4 N3 H3D 109.8 . . ?
C5 N3 H3C 109.8 . . ?
C5 N3 H3D 109.8 . . ?
H3C N3 H3D 108.2 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
N4 C7 H7A 108.6 . . ?
N4 C7 H7B 108.6 . . ?
N4 C7 C8 114.6(7) . . ?
C7 C8 H8A 108.3 . . ?
C7 C8 H8B 108.3 . . ?
C7 C8 N5 115.9(7) . . ?
H8A C8 H8B 107.4 . . ?
N5 C8 H8A 108.3 . . ?
N5 C8 H8B 108.3 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
N5 C9 H9A 109.4 . . ?
N5 C9 H9B 109.4 . . ?
N5 C9 C10 111.3(6) . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N6 C10 C9 111.9(7) . . ?
N6 C10 H10A 109.2 . . ?
N6 C10 H10B 109.2 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
N6 C11 C12 110.9(7) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N5 C12 C11 111.1(7) . . ?
N5 C12 H12A 109.4 . . ?
N5 C12 H12B 109.4 . . ?
C7 N4 H4C 109.7 . . ?
C7 N4 H4D 108.9 . . ?
C7 N4 H4E 109.8 . . ?
H4C N4 H4D 109.5 . . ?
H4C N4 H4E 109.5 . . ?
H4D N4 H4E 109.5 . . ?
C8 N5 H5 106.6 . . ?
C9 N5 C8 114.4(6) . . ?
C9 N5 H5 106.2 . . ?
C12 N5 C8 109.5(6) . . ?
C12 N5 C9 108.3(6) . . ?
C12 N5 H5 112.0 . . ?
C10 N6 H6C 109.4 . . ?
C10 N6 H6D 109.4 . . ?
C11 N6 C10 111.3(7) . . ?
C11 N6 H6C 109.4 . . ?
C11 N6 H6D 109.4 . . ?
H6C N6 H6D 108.0 . . ?

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
C1 C2 N2 C3 79.1(13) . . . . ?
C1 C2 N2 C6 -157.6(11) . . . . ?
C3 C4 N3 C5 60.2(10) . . . . ?
C4 C3 N2 C2 177.7(8) . . . . ?
C4 C3 N2 C6 55.1(9) . . . . ?
C5 C6 N2 C2 -179.3(8) . . . . ?
C5 C6 N2 C3 -54.6(9) . . . . ?
C6 C5 N3 C4 -59.9(10) . . . . ?
N1 C1 C2 N2 70.7(17) . . . . ?
N2 C3 C4 N3 -58.4(9) . . . . ?
N3 C5 C6 N2 57.1(10) . . . . ?
C7 C8 N5 C9 -60.8(9) . . . . ?
C7 C8 N5 C12 177.5(7) . . . . ?
C9 C10 N6 C11 -53.4(9) . . . . ?
C10 C9 N5 C8 -179.7(7) . . . . ?
C10 C9 N5 C12 -57.4(8) . . . . ?
C11 C12 N5 C8 -175.3(7) . . . . ?
C11 C12 N5 C9 59.4(8) . . . . ?
C12 C11 N6 C10 54.9(10) . . . . ?
N4 C7 C8 N5 -72.5(9) . . . . ?
N5 C9 C10 N6 55.3(9) . . . . ?
N6 C11 C12 N5 -58.9(9) . . . . ?

_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 14.606
_oxdiff_exptl_absorpt_empirical_full_min 0.466
####################################################################### 
# 
# 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_MPMA
_database_code_depnum_ccdc_archive 'CCDC 2404397'
loop_
_audit_author_name
_audit_author_address
'Changchun Fan'
;Jinling Institute of Technology
China
;
_audit_update_record             
;
2024-11-21 deposited with the CCDC.	2025-02-19 downloaded from the CCDC.
;
_audit_creation_date             2024-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br5 Pb, 0.5(H4 O2), C7 H20 N3'
_chemical_formula_sum            'C7 H22 Br5 N3 O Pb'
_chemical_formula_weight         771.01
_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 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.2495(2)
_cell_length_b                   8.7968(2)
_cell_length_c                   10.3341(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.9020(10)
_cell_angle_gamma                90
_cell_volume                     911.72(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4042
_cell_measurement_temperature    282.00
_cell_measurement_theta_max      68.112
_cell_measurement_theta_min      4.372
_shelx_estimated_absorpt_T_max   0.063
_shelx_estimated_absorpt_T_min   0.063
_exptl_absorpt_coefficient_mu    30.770
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0924 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.7084.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.809
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7544
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.233
_diffrn_reflns_theta_min         4.372
_diffrn_ambient_temperature      282.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_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                1676
_reflns_number_total             1786
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.926
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1786
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.141
_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)+(0.0120P)²+3.5358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0670
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C3-C4
 2.5 with sigma of 0.01
 C5-C4
 1.53 with sigma of 0.01
 N3-C5
 1.49 with sigma of 0.01
 C5-N2
 2.48 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 N1, N2, C1, C2, C3, N3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H1D(0.5) H1E(0.5) H1A(0.5) H1B(0.5) H1C(0.5) N3(0.5) H3C(0.5)
 H3D(0.5) H3E(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5)
5.a Free rotating group:
 O1(H1D,H1E)
5.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
5.d Me refined with riding coordinates:
 C1(H1A,H1B,H1C)
5.e Idealised Me refined as rotating group:
 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 0.18836(3) 0.750000 0.59911(3) 0.02549(12) Uani 1 2 d S T P . .
Br1 Br 0.11352(9) 0.750000 0.87535(9) 0.0435(2) Uani 1 2 d S T P . .
Br2 Br 0.41393(7) 0.52807(8) 0.70488(7) 0.04535(19) Uani 1 1 d . . . . .
Br3 Br 0.26515(10) 0.750000 0.33886(9) 0.0425(2) Uani 1 2 d S T P . .
Br4 Br 0.000000 1.000000 0.500000 0.0533(3) Uani 1 2 d S . P . .
O1 O 0.5795(7) 1.250000 0.9333(8) 0.0564(18) Uani 1 2 d GS T P . .
H1D H 0.611625 1.286067 0.870302 0.085 Uiso 0.5 1 d G U P . .
H1E H 0.642405 1.216409 0.993342 0.085 Uiso 0.5 1 d G U P . .
N1 N 0.7261(9) 0.750000 1.0889(7) 0.0438(17) Uani 1 2 d S T P . .
H1 H 0.668651 0.749999 1.153851 0.053 Uiso 1 2 calc R U P . .
N2 N 0.7132(8) 0.750000 0.8048(7) 0.063(2) Uani 1 2 d DS TU P . .
H2 H 0.615532 0.749999 0.780839 0.075 Uiso 1 2 calc R U P B .
C1 C 0.8688(15) 0.750000 1.1654(13) 0.079(4) Uani 1 2 d S T P . .
H1A H 0.885555 0.841299 1.217093 0.119 Uiso 0.5 1 calc R U P A -1
H1B H 0.883312 0.663264 1.223000 0.119 Uiso 0.5 1 calc R U P A -1
H1C H 0.928184 0.745437 1.104808 0.119 Uiso 0.5 1 calc R U P A -1
C2 C 0.6927(8) 0.8893(8) 1.0059(8) 0.0505(16) Uani 1 1 d . . . . .
H2A H 0.596886 0.894200 0.974209 0.061 Uiso 1 1 calc R U . . .
H2B H 0.719597 0.978356 1.060127 0.061 Uiso 1 1 calc R U . . .
C3 C 0.7563(8) 0.8921(10) 0.8952(7) 0.0621(19) Uani 1 1 d D . . . .
H3A H 0.852355 0.891747 0.926030 0.075 Uiso 1 1 calc R U . . .
H3B H 0.731874 0.984322 0.844555 0.075 Uiso 1 1 calc R U . . .
N3 N 0.5739(8) 0.7232(16) 0.5085(9) 0.032(4) Uani 0.5 1 d D . P B -1
H3C H 0.548179 0.653687 0.445807 0.038 Uiso 0.5 1 calc R U P B -1
H3D H 0.562949 0.815603 0.472838 0.038 Uiso 0.5 1 calc R U P B -1
H3E H 0.524960 0.714361 0.569912 0.038 Uiso 0.5 1 calc R U P B -1
C4 C 0.7685(11) 0.8110(13) 0.6753(9) 0.039(2) Uani 0.5 1 d D U P B -1
H4A H 0.735185 0.912309 0.650206 0.047 Uiso 0.5 1 calc R U P B -1
H4B H 0.865153 0.813093 0.693704 0.047 Uiso 0.5 1 calc R U P B -1
C5 C 0.7162(9) 0.6997(12) 0.5697(8) 0.039(3) Uani 0.5 1 d D U P B -1
H5A H 0.768431 0.706570 0.501628 0.047 Uiso 0.5 1 calc R U P B -1
H5B H 0.727456 0.598062 0.606700 0.047 Uiso 0.5 1 calc 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 Br1 3.1050(10) . ?
Pb1 Br2 3.0511(7) 4_575 ?
Pb1 Br2 3.0511(7) . ?
Pb1 Br3 2.9538(10) . ?
Pb1 Br4 2.96601(19) 2_546 ?
Pb1 Br4 2.96601(19) . ?
O1 H1D 0.8496 . ?
O1 H1D 0.85(14) 4_585 ?
O1 H1E 0.8499 . ?
O1 H1E 0.85(13) 4_585 ?
N1 H1 0.9800 . ?
N1 C1 1.513(16) . ?
N1 C2 1.494(8) . ?
N1 C2 1.494(8) 4_575 ?
N2 H2 0.9800 . ?
N2 C3 1.568(10) 4_575 ?
N2 C3 1.568(10) . ?
N2 C4 1.647(13) . ?
N2 C4 1.647(13) 4_575 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.429(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
N3 H3C 0.8900 . ?
N3 H3D 0.8900 . ?
N3 H3E 0.8900 . ?
N3 C5 1.480(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.482(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?

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 Br1 89.04(2) . . ?
Br2 Pb1 Br1 89.04(2) 4_575 . ?
Br2 Pb1 Br2 79.57(3) . 4_575 ?
Br3 Pb1 Br1 178.88(3) . . ?
Br3 Pb1 Br2 90.10(2) . 4_575 ?
Br3 Pb1 Br2 90.10(2) . . ?
Br3 Pb1 Br4 87.838(15) . 2_546 ?
Br3 Pb1 Br4 87.838(14) . . ?
Br4 Pb1 Br1 92.914(13) 2_546 . ?
Br4 Pb1 Br1 92.914(13) . . ?
Br4 Pb1 Br2 92.318(15) 2_546 . ?
Br4 Pb1 Br2 92.318(15) . 4_575 ?
Br4 Pb1 Br2 171.625(16) 2_546 4_575 ?
Br4 Pb1 Br2 171.625(16) . . ?
Br4 Pb1 Br4 95.713(8) 2_546 . ?
Pb1 Br4 Pb1 180.0 . 3_576 ?
H1D O1 H1D 43.9 . 4_585 ?
H1D O1 H1E 109.5 . . ?
H1D O1 H1E 109.5 4_585 4_585 ?
H1D O1 H1E 94.2 . 4_585 ?
H1E O1 H1D 94.2 . 4_585 ?
H1E O1 H1E 40.7 . 4_585 ?
C1 N1 H1 107.1 . . ?
C2 N1 H1 107.1 . . ?
C2 N1 H1 107.1 4_575 . ?
C2 N1 C1 112.5(6) 4_575 . ?
C2 N1 C1 112.5(6) . . ?
C2 N1 C2 110.1(8) 4_575 . ?
C3 N2 H2 107.4 4_575 . ?
C3 N2 H2 107.4 . . ?
C3 N2 C3 105.7(7) 4_575 . ?
C3 N2 C4 97.0(5) . . ?
C3 N2 C4 129.9(7) . 4_575 ?
C3 N2 C4 129.9(7) 4_575 . ?
C3 N2 C4 97.0(5) 4_575 4_575 ?
C4 N2 H2 107.4 . . ?
C4 N2 H2 107.4 4_575 . ?
C4 N2 C4 38.0(8) 4_575 . ?
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 . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 N1 112.7(6) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
N2 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C2 C3 N2 110.1(7) . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.2 . . ?
H3C N3 H3D 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
C5 N3 H3C 109.5 . . ?
C5 N3 H3D 109.5 . . ?
C5 N3 H3E 109.5 . . ?
N2 C4 H4A 110.9 . . ?
N2 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
C5 C4 N2 104.5(8) . . ?
C5 C4 H4A 110.9 . . ?
C5 C4 H4B 110.9 . . ?
N3 C5 C4 113.4(9) . . ?
N3 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?

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 C2 C3 N2 59.4(9) . . . . ?
N2 C4 C5 N3 78.3(11) . . . . ?
C1 N1 C2 C3 70.8(10) . . . . ?
C2 N1 C2 C3 -55.6(11) 4_575 . . . ?
C3 N2 C3 C2 -59.1(9) 4_575 . . . ?
C3 N2 C4 C5 71.6(11) 4_575 . . . ?
C3 N2 C4 C5 -171.1(7) . . . . ?
C4 N2 C3 C2 166.0(7) . . . . ?
C4 N2 C3 C2 -172.7(7) 4_575 . . . ?
C4 N2 C4 C5 35.8(8) 4_575 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
