# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2206233'
loop_
_audit_author_name
_audit_author_address
'Jiajing Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2022-09-09 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_audit_creation_date             2022-06-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelxl_version_number           2014-1
_chemical_name_common            qinqin
_chemical_name_systematic        Xiqin-1
_chemical_formula_moiety         'Br2.5 Pb0.5, Br4.5 Pb, H2 O, 2(C5 H7 N5)'
_chemical_formula_sum            'C10 H16 Br7 N10 O Pb1.50'
_chemical_formula_weight         1162.48
_chemical_melting_point          100
_chemical_oxdiff_formula         C10H14Br7N10OPb1.5
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.0058(2)
_cell_length_b                   10.2154(2)
_cell_length_c                   21.6311(5)
_cell_angle_alpha                85.801(2)
_cell_angle_beta                 85.807(2)
_cell_angle_gamma                75.400(2)
_cell_volume                     1278.75(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9584
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.5570
_cell_measurement_theta_min      4.0790
_shelx_estimated_absorpt_T_max   0.391
_shelx_estimated_absorpt_T_min   0.124
_exptl_absorpt_coefficient_mu    32.101
_exptl_absorpt_correction_T_max  0.518
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -3 -1 0.0589
4 3 1 0.0499
1 -6 0 0.0647
-1 6 0 0.0407
0 0 -14 0.0331
0 0 14 0.0031

_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.036
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.8299 -2.8199 -0.6726 -0.9415 -0.0743 -0.3287
3.8299 2.8199 0.6726 0.9415 0.0743 0.3287
0.5949 -6.0804 -0.0195 -0.3583 -0.0287 0.9332
-0.5949 6.0804 0.0195 0.3583 0.0287 -0.9332
-0.1184 -0.3110 -14.0263 0.0789 -0.9968 -0.0091
0.1184 0.3110 14.0263 -0.0789 0.9968 0.0091

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14040
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.178
_diffrn_reflns_theta_min         4.105
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    106.00 131.00   0.50    0.30    --  109.59 140.00 126.00   50
  2  ω    109.00 134.00   0.50    0.30    --  109.59 130.00 -46.00   50
  3  ω     83.00 178.00   0.50    0.30    --  109.59  30.00-150.00  190
  4  ω    -26.00  38.00   0.50    0.10    --  -43.09  19.00-180.00  128
  5  ω    -24.00  38.00   0.50    0.10    --  -43.09  19.00 -60.00  124
  6  ω    -25.00  38.00   0.50    0.10    --  -43.09  19.00  60.00  126
  7  ω     64.00 100.00   0.50    0.10    --   43.09-130.00-119.00   72
  8  ω     35.00  60.00   0.50    0.10    --   43.09-130.00-119.00   50
  9  ω     58.00  85.00   0.50    0.30    --  109.59-130.00-119.00   54
 10  ω     89.00 120.00   0.50    0.30    --  109.59-130.00-119.00   62
 11  ω     83.00 116.00   0.50    0.30    --  109.59-125.00 -30.00   66
 12  ω     90.00 127.00   0.50    0.30    --  109.59-140.00  67.00   74
 13  ω     58.00  87.00   0.50    0.30    --  109.59-140.00  67.00   58
 14  ω     37.00 100.00   0.50    0.30    --  109.59-125.00 120.00  126
 15  ω     46.00  77.00   0.50    0.10    --   43.09-140.00  67.00   62
 16  ω     82.00 107.00   0.50    0.30    --  109.59-125.00   0.00   50
 17  ω     37.00  78.00   0.50    0.30    --  109.59-125.00   0.00   82
 18  ω     39.00  66.00   0.50    0.30    --  109.59-125.00 -30.00   54
 19  ω     43.00  70.00   0.50    0.30    --  109.59-125.00 -90.00   54
 20  ω     82.00 115.00   0.50    0.30    --  109.59-125.00 -90.00   66
 21  ω     35.00  62.00   0.50    0.30    --  109.59 -94.00 120.00   54
 22  ω     69.00 105.00   0.50    0.30    --  109.59 -94.00 120.00   72
 23  ω     70.00 106.00   0.50    0.30    --  109.59 -94.00  60.00   72
 24  ω     37.00  62.00   0.50    0.30    --  109.59 -94.00  60.00   50
 25  ω     38.00 105.00   0.50    0.30    --  109.59 -77.00  30.00  134
 26  ω     36.00  62.00   0.50    0.30    --  109.59 -61.00  90.00   52
 27  ω     40.00  66.00   0.50    0.30    --  109.59 -61.00 120.00   52
 28  ω     39.00  68.00   0.50    0.30    --  109.59 -61.00 -60.00   58
 29  ω     70.00  97.00   0.50    0.30    --  109.59 -77.00-120.00   54
 30  ω     40.00  67.00   0.50    0.30    --  109.59 -77.00-120.00   54
 31  ω     -7.00  22.00   0.50    0.10    --   43.09 -19.00-120.00   58
 32  ω    -84.00 -59.00   0.50    0.10    --  -43.09 140.00 126.00   50
 33  ω    -90.00 -62.00   0.50    0.10    --  -43.09 130.00 -46.00   56
 34  ω    -81.00 -52.00   0.50    0.30    --  -96.00 130.00 -46.00   58
 35  ω    -87.00 -62.00   0.50    0.30    --  -96.00 125.00-150.00   50
 36  ω    -52.00 -24.00   0.50    0.30    --  -96.00 125.00-150.00   56
 37  ω    -82.00 -21.00   0.50    0.30    --  -96.00 125.00-180.00  122
 38  ω    -50.00 -23.00   0.50    0.30    --  -96.00  45.00 -60.00   54
 39  ω    -49.00 -20.00   0.50    0.30    --  -96.00  45.00-150.00   58
 40  ω    -51.00 -24.00   0.50    0.30    --  -96.00  45.00-180.00   54
 41  ω    -51.00 -24.00   0.50    0.30    --  -96.00  45.00  90.00   54
 42  ω    -51.00 -20.00   0.50    0.30    --  -96.00  45.00 150.00   62
 43  ω   -176.00 -75.00   0.50    0.30    --  -96.00 -30.00   0.00  202
 44  ω   -164.00 -73.00   0.50    0.30    --  -96.00 -61.00 -30.00  182
 45  ω   -120.00 -88.00   0.50    0.30    --  -96.00-140.00  67.00   64
 46  ω   -156.00-128.00   0.50    0.30    --  -96.00-140.00  67.00   56
 47  ω   -170.00 -96.00   0.50    0.30    --  -96.00 -61.00 -60.00  148
 48  ω   -142.00-117.00   0.50    0.30    --  -96.00-130.00-119.00   50
 49  ω    -68.00 -43.00   0.50    0.10    --  -43.09-178.00-150.00   50
 50  ω   -110.00 -81.00   0.50    0.10    --  -43.09-178.00-150.00   58
 51  ω   -102.00 -75.00   0.50    0.10    --  -43.09-130.00-119.00   54
 52  ω   -110.00 -66.00   0.50    0.10    --  -43.09-140.00  67.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1902860000
_diffrn_orient_matrix_UB_12      0.0775785000
_diffrn_orient_matrix_UB_13      -0.0089482000
_diffrn_orient_matrix_UB_21      0.0033989000
_diffrn_orient_matrix_UB_22      0.0048294000
_diffrn_orient_matrix_UB_23      0.0709337000
_diffrn_orient_matrix_UB_31      0.1851195000
_diffrn_orient_matrix_UB_32      -0.1353629000
_diffrn_orient_matrix_UB_33      0.0020849000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4797
_reflns_number_total             4990
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.617
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.345
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4990
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.070
_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)+(0.0868P)²+2.9510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1222
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1B,H1C)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), N4(H4), N5(H5), N6(H6), N10(H10), C1(H1A), C3(H3A), C7(H7),
 C10(H10A)
2.c X=CH2 refined with riding coordinates:
 N8(H8A,H8B), N9(H9A,H9B)
;
_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 0.5000 1.0000 0.0000 0.01951(13) Uani 1 2 d S . P . .
Pb2 Pb 0.99353(4) 0.67972(2) 0.37991(2) 0.01857(12) Uani 1 1 d . . . . .
Br1 Br 1.0000 1.0000 0.0000 0.0266(3) Uani 1 2 d S . P . .
Br2 Br 1.10156(13) 0.44933(7) 0.29314(3) 0.02383(18) Uani 1 1 d . . . . .
Br3 Br 1.48127(13) 0.66941(8) 0.38858(4) 0.02659(19) Uani 1 1 d . . . . .
Br4 Br 0.58618(13) 0.69525(7) 0.01608(3) 0.02562(18) Uani 1 1 d . . . . .
Br5 Br 0.82682(14) 0.90767(8) 0.45969(4) 0.02615(19) Uani 1 1 d . . . . .
Br6 Br 1.0000 0.5000 0.5000 0.0302(3) Uani 1 2 d S . P . .
Br7 Br 1.02267(15) 0.88138(8) 0.27764(4) 0.0314(2) Uani 1 1 d . . . . .
Br8 Br 0.58251(17) 0.98392(9) -0.13742(4) 0.0363(2) Uani 1 1 d . . . . .
O1 O 1.0631(10) 0.8090(6) 0.1297(3) 0.0297(12) Uani 1 1 d G . . . .
H1B H 1.1374 0.8485 0.1525 0.045 Uiso 1 1 d G U . . .
H1C H 1.0567 0.8551 0.0941 0.045 Uiso 1 1 d G U . . .
N1 N 0.7675(11) 0.6678(7) 0.1798(3) 0.0248(12) Uani 1 1 d . . . . .
H1 H 0.8403 0.7328 0.1743 0.030 Uiso 1 1 calc R U . . .
N2 N 0.6926(12) 0.2333(6) 0.2863(3) 0.0266(13) Uani 1 1 d . . . . .
N3 N 0.5180(12) 0.5522(7) 0.2136(3) 0.0269(13) Uani 1 1 d . . . . .
H3 H 0.4004 0.5296 0.2343 0.032 Uiso 1 1 calc R U . . .
N4 N 1.0001(12) 0.3654(7) 0.0931(3) 0.0291(14) Uani 1 1 d . . . . .
H4 H 1.1109 0.3224 0.0676 0.035 Uiso 1 1 calc R U . . .
N5 N 0.4222(12) 0.0974(7) 0.2953(3) 0.0289(14) Uani 1 1 d . . . . .
H5 H 0.3550 0.0478 0.2750 0.035 Uiso 1 1 calc R U . . .
N6 N 0.7329(11) 0.3193(6) 0.3850(3) 0.0238(12) Uani 1 1 d . . . . .
H6 H 0.8374 0.3644 0.3736 0.029 Uiso 1 1 calc R U . . .
N7 N 0.6600(13) 0.3526(7) 0.1534(3) 0.0308(15) Uani 1 1 d . . . . .
N8 N 0.2146(12) 0.0503(7) 0.3851(4) 0.0319(15) Uani 1 1 d . . . . .
H8A H 0.1473 0.0023 0.3639 0.038 Uiso 1 1 calc R U . . .
H8B H 0.1794 0.0585 0.4251 0.038 Uiso 1 1 calc R U . . .
N9 N 1.1765(12) 0.5437(7) 0.0863(3) 0.0277(14) Uani 1 1 d . . . . .
H9A H 1.2835 0.4993 0.0602 0.033 Uiso 1 1 calc R U . . .
H9B H 1.1813 0.6243 0.0970 0.033 Uiso 1 1 calc R U . . .
N10 N 0.4872(12) 0.2337(7) 0.4434(3) 0.0278(13) Uani 1 1 d . . . . .
H10 H 0.4020 0.2144 0.4759 0.033 Uiso 1 1 calc R U . . .
C1 C 0.8311(16) 0.3024(8) 0.1136(4) 0.0313(17) Uani 1 1 d . . . . .
H1A H 0.8375 0.2168 0.0981 0.038 Uiso 1 1 calc R U . . .
C2 C 0.8263(14) 0.5477(7) 0.1512(3) 0.0233(14) Uani 1 1 d . . . . .
C3 C 0.5809(14) 0.6692(8) 0.2174(3) 0.0259(15) Uani 1 1 d . . . . .
H3A H 0.5044 0.7409 0.2428 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6436(14) 0.2466(7) 0.3477(4) 0.0269(15) Uani 1 1 d . . . . .
C5 C 1.0094(14) 0.4895(8) 0.1093(3) 0.0255(15) Uani 1 1 d . . . . .
C6 C 0.4906(13) 0.1886(7) 0.3841(3) 0.0252(15) Uani 1 1 d . . . . .
C7 C 0.5786(15) 0.1591(8) 0.2630(4) 0.0293(16) Uani 1 1 d . . . . .
H7 H 0.6046 0.1458 0.2198 0.035 Uiso 1 1 calc R U . . .
C8 C 0.6691(14) 0.4739(7) 0.1717(3) 0.0236(14) Uani 1 1 d . . . . .
C9 C 0.3673(14) 0.1097(8) 0.3571(4) 0.0280(16) Uani 1 1 d . . . . .
C10 C 0.6342(15) 0.3103(8) 0.4422(4) 0.0282(16) Uani 1 1 d . . . . .
H10A H 0.6656 0.3532 0.4770 0.034 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
Pb1 Br1 3.00290(9) 1_455 ?
Pb1 Br1 3.00290(11) . ?
Pb1 Br4 3.0225(7) 2_675 ?
Pb1 Br4 3.0225(7) . ?
Pb1 Br8 2.9873(9) . ?
Pb1 Br8 2.9873(9) 2_675 ?
Pb2 Br2 3.0302(8) . ?
Pb2 Br3 3.0964(8) 1_455 ?
Pb2 Br3 2.9238(8) . ?
Pb2 Br5 2.9263(8) . ?
Pb2 Br6 3.0660(3) . ?
Pb2 Br7 2.9369(8) . ?
Br1 Pb1 3.00290(9) 1_655 ?
Br3 Pb2 3.0964(8) 1_655 ?
Br6 Pb2 3.0660(3) 2_766 ?
O1 H1B 0.8700 . ?
O1 H1C 0.8703 . ?
N1 H1 0.8800 . ?
N1 C2 1.368(10) . ?
N1 C3 1.333(10) . ?
N2 C4 1.348(11) . ?
N2 C7 1.291(11) . ?
N3 H3 0.8800 . ?
N3 C3 1.351(10) . ?
N3 C8 1.380(10) . ?
N4 H4 0.8800 . ?
N4 C1 1.364(11) . ?
N4 C5 1.355(11) . ?
N5 H5 0.8800 . ?
N5 C7 1.381(11) . ?
N5 C9 1.360(11) . ?
N6 H6 0.8800 . ?
N6 C4 1.356(11) . ?
N6 C10 1.339(10) . ?
N7 C1 1.315(11) . ?
N7 C8 1.342(10) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N8 C9 1.312(11) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
N9 C5 1.314(11) . ?
N10 H10 0.8800 . ?
N10 C6 1.391(10) . ?
N10 C10 1.317(11) . ?
C1 H1A 0.9500 . ?
C2 C5 1.410(11) . ?
C2 C8 1.381(11) . ?
C3 H3A 0.9500 . ?
C4 C6 1.384(11) . ?
C6 C9 1.404(11) . ?
C7 H7 0.9500 . ?
C10 H10A 0.9500 . ?

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 Br1 180.0 1_455 . ?
Br1 Pb1 Br4 85.414(15) . 2_675 ?
Br1 Pb1 Br4 85.413(15) 1_455 . ?
Br1 Pb1 Br4 94.587(15) . . ?
Br1 Pb1 Br4 94.586(15) 1_455 2_675 ?
Br4 Pb1 Br4 180.0 2_675 . ?
Br8 Pb1 Br1 94.547(19) . 1_455 ?
Br8 Pb1 Br1 94.546(19) 2_675 . ?
Br8 Pb1 Br1 85.454(19) 2_675 1_455 ?
Br8 Pb1 Br1 85.453(19) . . ?
Br8 Pb1 Br4 89.35(2) . 2_675 ?
Br8 Pb1 Br4 90.65(2) . . ?
Br8 Pb1 Br4 90.65(2) 2_675 2_675 ?
Br8 Pb1 Br4 89.35(2) 2_675 . ?
Br8 Pb1 Br8 180.0 . 2_675 ?
Br2 Pb2 Br3 89.26(2) . 1_455 ?
Br2 Pb2 Br6 95.745(15) . . ?
Br3 Pb2 Br2 92.39(2) . . ?
Br3 Pb2 Br3 172.07(3) . 1_455 ?
Br3 Pb2 Br5 94.92(2) . . ?
Br3 Pb2 Br6 90.323(18) . . ?
Br3 Pb2 Br7 83.51(3) . . ?
Br5 Pb2 Br2 172.55(2) . . ?
Br5 Pb2 Br3 83.69(2) . 1_455 ?
Br5 Pb2 Br6 85.649(17) . . ?
Br5 Pb2 Br7 86.97(2) . . ?
Br6 Pb2 Br3 81.795(17) . 1_455 ?
Br7 Pb2 Br2 92.45(2) . . ?
Br7 Pb2 Br3 104.18(2) . 1_455 ?
Br7 Pb2 Br6 169.94(2) . . ?
Pb1 Br1 Pb1 180.0 1_655 . ?
Pb2 Br3 Pb2 172.07(3) . 1_655 ?
Pb2 Br6 Pb2 180.0 2_766 . ?
H1B O1 H1C 104.5 . . ?
C2 N1 H1 125.9 . . ?
C3 N1 H1 125.9 . . ?
C3 N1 C2 108.3(7) . . ?
C7 N2 C4 112.8(7) . . ?
C3 N3 H3 125.7 . . ?
C3 N3 C8 108.6(6) . . ?
C8 N3 H3 125.7 . . ?
C1 N4 H4 117.7 . . ?
C5 N4 H4 117.7 . . ?
C5 N4 C1 124.6(7) . . ?
C7 N5 H5 118.5 . . ?
C9 N5 H5 118.5 . . ?
C9 N5 C7 123.1(7) . . ?
C4 N6 H6 125.9 . . ?
C10 N6 H6 125.9 . . ?
C10 N6 C4 108.1(7) . . ?
C1 N7 C8 112.4(7) . . ?
H8A N8 H8B 120.0 . . ?
C9 N8 H8A 120.0 . . ?
C9 N8 H8B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C5 N9 H9A 120.0 . . ?
C5 N9 H9B 120.0 . . ?
C6 N10 H10 126.0 . . ?
C10 N10 H10 126.0 . . ?
C10 N10 C6 108.0(7) . . ?
N4 C1 H1A 117.9 . . ?
N7 C1 N4 124.2(7) . . ?
N7 C1 H1A 117.9 . . ?
N1 C2 C5 133.2(7) . . ?
N1 C2 C8 108.2(7) . . ?
C8 C2 C5 118.5(7) . . ?
N1 C3 N3 109.1(7) . . ?
N1 C3 H3A 125.5 . . ?
N3 C3 H3A 125.5 . . ?
N2 C4 N6 126.7(7) . . ?
N2 C4 C6 125.8(7) . . ?
N6 C4 C6 107.5(7) . . ?
N4 C5 C2 112.8(7) . . ?
N9 C5 N4 120.5(7) . . ?
N9 C5 C2 126.6(8) . . ?
N10 C6 C9 133.7(7) . . ?
C4 C6 N10 106.1(7) . . ?
C4 C6 C9 120.0(7) . . ?
N2 C7 N5 125.7(7) . . ?
N2 C7 H7 117.2 . . ?
N5 C7 H7 117.2 . . ?
N3 C8 C2 105.8(7) . . ?
N7 C8 N3 126.8(7) . . ?
N7 C8 C2 127.3(7) . . ?
N5 C9 C6 112.7(7) . . ?
N8 C9 N5 120.2(8) . . ?
N8 C9 C6 127.1(8) . . ?
N6 C10 H10A 124.9 . . ?
N10 C10 N6 110.3(7) . . ?
N10 C10 H10A 124.9 . . ?

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
N1 H1 O1 0.88 1.89 2.681(9) 149.5 .
N9 H9B O1 0.88 2.00 2.835(9) 157.5 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C5 N4 179.4(8) . . . . ?
N1 C2 C5 N9 -0.8(14) . . . . ?
N1 C2 C8 N3 -0.7(8) . . . . ?
N1 C2 C8 N7 177.5(8) . . . . ?
N2 C4 C6 N10 -177.6(7) . . . . ?
N2 C4 C6 C9 -1.2(12) . . . . ?
N6 C4 C6 N10 2.1(8) . . . . ?
N6 C4 C6 C9 178.4(7) . . . . ?
N10 C6 C9 N5 176.7(8) . . . . ?
N10 C6 C9 N8 -3.7(14) . . . . ?
C1 N4 C5 N9 -178.6(8) . . . . ?
C1 N4 C5 C2 1.2(11) . . . . ?
C1 N7 C8 N3 -179.0(8) . . . . ?
C1 N7 C8 C2 3.2(12) . . . . ?
C2 N1 C3 N3 0.0(9) . . . . ?
C3 N1 C2 C5 -177.3(8) . . . . ?
C3 N1 C2 C8 0.5(8) . . . . ?
C3 N3 C8 N7 -177.5(8) . . . . ?
C3 N3 C8 C2 0.7(8) . . . . ?
C4 N2 C7 N5 -0.2(11) . . . . ?
C4 N6 C10 N10 0.7(9) . . . . ?
C4 C6 C9 N5 1.6(10) . . . . ?
C4 C6 C9 N8 -178.8(8) . . . . ?
C5 N4 C1 N7 -2.5(13) . . . . ?
C5 C2 C8 N3 177.4(7) . . . . ?
C5 C2 C8 N7 -4.4(12) . . . . ?
C6 N10 C10 N6 0.6(9) . . . . ?
C7 N2 C4 N6 -179.2(7) . . . . ?
C7 N2 C4 C6 0.5(11) . . . . ?
C7 N5 C9 N8 178.9(7) . . . . ?
C7 N5 C9 C6 -1.4(11) . . . . ?
C8 N3 C3 N1 -0.5(9) . . . . ?
C8 N7 C1 N4 0.2(12) . . . . ?
C8 C2 C5 N4 1.9(10) . . . . ?
C8 C2 C5 N9 -178.3(7) . . . . ?
C9 N5 C7 N2 0.8(13) . . . . ?
C10 N6 C4 N2 177.9(7) . . . . ?
C10 N6 C4 C6 -1.8(8) . . . . ?
C10 N10 C6 C4 -1.7(8) . . . . ?
C10 N10 C6 C9 -177.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.971
_oxdiff_exptl_absorpt_empirical_full_min 0.543
####################################################################### 
# 
# 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_0426_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2377661'
loop_
_audit_author_name
_audit_author_address
'Jiajing Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2024-08-15 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br8 Pb2, 2(H2 O), 2(C5 H7 N5)'
_chemical_formula_sum            'C10 H18 Br8 N10 O2 Pb2'
_chemical_formula_weight         1364.00
_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                   6.0771(2)
_cell_length_b                   18.3935(7)
_cell_length_c                   25.4976(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.3470(10)
_cell_angle_gamma                90
_cell_volume                     2841.90(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8040
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.080
_exptl_absorpt_coefficient_mu    23.109
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_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    3.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            51113
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_min         2.214
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4166
_reflns_number_total             5842
_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 1.5 (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 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5842
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      0.998
_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)+(0.0271P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N4(H4), N12(H12), N11(H11), N13(H13), N9(H9), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W)
2.c X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N10(H10A,H10B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Pb01 Pb 0.81811(4) 0.74930(2) 0.44437(2) 0.02788(8) Uani 1 1 d . . . . .
Pb02 Pb 0.77523(5) 0.61942(2) 0.30141(2) 0.02835(8) Uani 1 1 d . . . . .
Br03 Br 0.80941(12) 0.47247(4) 0.26970(3) 0.03254(19) Uani 1 1 d . . . . .
Br04 Br 0.74719(12) 0.65926(4) 0.19176(3) 0.03161(18) Uani 1 1 d . . . . .
Br05 Br 0.80522(12) 0.72349(5) 0.55754(3) 0.03396(19) Uani 1 1 d . . . . .
Br06 Br 0.78407(13) 0.78908(4) 0.32581(3) 0.03334(19) Uani 1 1 d . . . . .
Br07 Br 0.83730(13) 0.90800(4) 0.46426(3) 0.03472(19) Uani 1 1 d . . . . .
Br08 Br 0.32330(12) 0.74498(5) 0.44761(3) 0.03509(19) Uani 1 1 d . . . . .
Br09 Br 0.82328(13) 0.58645(4) 0.42421(3) 0.0353(2) Uani 1 1 d . . . . .
Br0A Br 0.28024(12) 0.62466(5) 0.30372(3) 0.0375(2) Uani 1 1 d . . . . .
O1 O 0.3328(9) 0.5424(3) 0.4563(2) 0.0384(14) Uani 1 1 d G . . . .
H1A H 0.200965 0.560784 0.451220 0.058 Uiso 1 1 d G U . . .
H1B H 0.420620 0.578097 0.449693 0.058 Uiso 1 1 d G U . . .
N7 N 0.8179(10) 0.2915(3) 0.3442(3) 0.0296(15) Uani 1 1 d . . . . .
H7 H 0.935686 0.279192 0.364423 0.036 Uiso 1 1 calc R U . . .
N4 N 0.4520(10) 0.4297(3) 0.3920(3) 0.0309(15) Uani 1 1 d . . . . .
H4 H 0.425484 0.461000 0.416794 0.037 Uiso 1 1 calc R U . . .
O2 O 0.2613(9) -0.1268(3) 0.3553(2) 0.0409(14) Uani 1 1 d G . . . .
H2A H 0.295116 -0.158310 0.379990 0.061 Uiso 1 1 d G U . . .
H2B H 0.132345 -0.140520 0.341692 0.061 Uiso 1 1 d G U . . .
N12 N 0.8498(10) 0.0428(3) 0.3239(2) 0.0297(15) Uani 1 1 d . . . . .
H12 H 0.967252 0.061873 0.311082 0.036 Uiso 1 1 calc R U . . .
N11 N 0.5787(10) -0.0306(3) 0.3359(3) 0.0313(15) Uani 1 1 d . . . . .
H11 H 0.487265 -0.067666 0.332387 0.038 Uiso 1 1 calc R U . . .
N8 N 0.8030(10) 0.1304(4) 0.3930(3) 0.0349(16) Uani 1 1 d . . . . .
N13 N 0.5788(10) 0.2977(3) 0.2769(3) 0.0320(15) Uani 1 1 d . . . . .
H13 H 0.512921 0.289889 0.245485 0.038 Uiso 1 1 calc R U . . .
N3 N 0.7620(11) 0.3917(3) 0.4425(3) 0.0348(16) Uani 1 1 d . . . . .
H3A H 0.733539 0.423748 0.466754 0.042 Uiso 1 1 calc R U . . .
H3B H 0.878485 0.363372 0.447240 0.042 Uiso 1 1 calc R U . . .
N9 N 0.4998(11) 0.0983(4) 0.4404(3) 0.0391(17) Uani 1 1 d . . . . .
H9 H 0.422370 0.110741 0.466827 0.047 Uiso 1 1 calc R U . . .
N5 N 0.3265(10) 0.3855(3) 0.3079(3) 0.0318(16) Uani 1 1 d . . . . .
C00M C 0.5075(12) 0.3435(4) 0.3135(3) 0.0300(18) Uani 1 1 d . . . . .
C00N C 0.6562(11) 0.3405(4) 0.3569(3) 0.0278(18) Uani 1 1 d . . . . .
N10 N 0.2658(10) -0.0009(4) 0.4243(3) 0.0415(18) Uani 1 1 d . . . . .
H10A H 0.186709 0.011948 0.450318 0.050 Uiso 1 1 calc R U . . .
H10B H 0.230017 -0.040006 0.405682 0.050 Uiso 1 1 calc R U . . .
C00P C 0.4384(12) 0.0385(4) 0.4133(3) 0.0317(19) Uani 1 1 d . . . . .
C00Q C 0.7466(12) 0.0696(4) 0.3650(3) 0.0297(18) Uani 1 1 d . . . . .
C00R C 0.5756(11) 0.0234(4) 0.3730(3) 0.0275(17) Uani 1 1 d . . . . .
C00S C 0.6323(12) 0.3863(4) 0.3998(3) 0.0301(18) Uani 1 1 d . . . . .
C00T C 0.7458(12) -0.0167(4) 0.3059(3) 0.0317(18) Uani 1 1 d . . . . .
H00T H 0.783452 -0.044790 0.276585 0.038 Uiso 1 1 calc R U . . .
C00U C 0.7635(13) 0.2666(4) 0.2961(3) 0.035(2) Uani 1 1 d . . . . .
H00U H 0.845132 0.231632 0.278133 0.042 Uiso 1 1 calc R U . . .
C00V C 0.6734(14) 0.1414(5) 0.4301(3) 0.040(2) Uani 1 1 d . . . . .
H00V H 0.701323 0.182863 0.451820 0.048 Uiso 1 1 calc R U . . .
C00W C 0.3095(12) 0.4278(4) 0.3481(3) 0.0307(18) Uani 1 1 d . . . . .
H00W H 0.187414 0.460152 0.346897 0.037 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
Pb01 Br05 2.9312(9) . ?
Pb01 Br06 3.1020(9) . ?
Pb01 Br07 2.9635(9) . ?
Pb01 Br08 3.0660(8) 1_655 ?
Pb01 Br08 3.0154(8) . ?
Pb01 Br09 3.0398(9) . ?
Pb02 Br03 2.8336(8) . ?
Pb02 Br04 2.8828(9) . ?
Pb02 Br06 3.1816(9) . ?
Pb02 Br09 3.1809(9) . ?
Pb02 Br0A 3.0147(8) . ?
Pb02 Br0A 3.0666(8) 1_655 ?
O1 H1A 0.8700 . ?
O1 H1B 0.8700 . ?
N7 H7 0.8800 . ?
N7 C00N 1.390(9) . ?
N7 C00U 1.328(10) . ?
N4 H4 0.8800 . ?
N4 C00S 1.357(9) . ?
N4 C00W 1.361(10) . ?
O2 H2A 0.8695 . ?
O2 H2B 0.8700 . ?
N12 H12 0.8800 . ?
N12 C00Q 1.355(9) . ?
N12 C00T 1.329(10) . ?
N11 H11 0.8800 . ?
N11 C00R 1.373(10) . ?
N11 C00T 1.342(9) . ?
N8 C00Q 1.356(10) . ?
N8 C00V 1.291(10) . ?
N13 H13 0.8800 . ?
N13 C00M 1.353(10) . ?
N13 C00U 1.320(10) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N3 C00S 1.299(10) . ?
N9 H9 0.8800 . ?
N9 C00P 1.339(10) . ?
N9 C00V 1.361(10) . ?
N5 C00M 1.343(9) . ?
N5 C00W 1.299(10) . ?
C00M C00N 1.376(11) . ?
C00N C00S 1.398(11) . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N10 C00P 1.322(9) . ?
C00P C00R 1.398(10) . ?
C00Q C00R 1.370(10) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?

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
Br05 Pb01 Br06 173.11(2) . . ?
Br05 Pb01 Br07 89.70(3) . . ?
Br05 Pb01 Br08 82.40(2) . . ?
Br05 Pb01 Br08 94.06(2) . 1_655 ?
Br05 Pb01 Br09 90.47(2) . . ?
Br07 Pb01 Br06 86.18(2) . . ?
Br07 Pb01 Br08 89.69(2) . 1_655 ?
Br07 Pb01 Br08 92.73(2) . . ?
Br07 Pb01 Br09 177.16(2) . . ?
Br08 Pb01 Br06 92.29(2) . . ?
Br08 Pb01 Br06 91.43(2) 1_655 . ?
Br08 Pb01 Br08 175.69(3) . 1_655 ?
Br08 Pb01 Br09 90.10(2) . . ?
Br09 Pb01 Br06 93.92(2) . . ?
Br09 Pb01 Br08 87.47(2) . 1_655 ?
Br03 Pb02 Br04 88.05(2) . . ?
Br03 Pb02 Br06 172.27(2) . . ?
Br03 Pb02 Br09 95.49(2) . . ?
Br03 Pb02 Br0A 86.59(2) . 1_655 ?
Br03 Pb02 Br0A 97.52(2) . . ?
Br04 Pb02 Br06 86.51(2) . . ?
Br04 Pb02 Br09 175.85(2) . . ?
Br04 Pb02 Br0A 89.78(2) . 1_655 ?
Br04 Pb02 Br0A 91.44(2) . . ?
Br09 Pb02 Br06 89.75(2) . . ?
Br0A Pb02 Br06 87.91(2) 1_655 . ?
Br0A Pb02 Br06 88.11(2) . . ?
Br0A Pb02 Br09 88.29(2) 1_655 . ?
Br0A Pb02 Br09 90.24(2) . . ?
Br0A Pb02 Br0A 175.75(4) . 1_655 ?
Pb01 Br06 Pb02 87.60(2) . . ?
Pb01 Br08 Pb01 175.69(3) . 1_455 ?
Pb01 Br09 Pb02 88.69(2) . . ?
Pb02 Br0A Pb02 175.75(4) . 1_455 ?
H1A O1 H1B 104.5 . . ?
C00N N7 H7 126.0 . . ?
C00U N7 H7 126.0 . . ?
C00U N7 C00N 108.0(6) . . ?
C00S N4 H4 117.9 . . ?
C00S N4 C00W 124.2(7) . . ?
C00W N4 H4 117.9 . . ?
H2A O2 H2B 104.5 . . ?
C00Q N12 H12 125.3 . . ?
C00T N12 H12 125.3 . . ?
C00T N12 C00Q 109.3(6) . . ?
C00R N11 H11 126.1 . . ?
C00T N11 H11 126.1 . . ?
C00T N11 C00R 107.9(6) . . ?
C00V N8 C00Q 111.8(7) . . ?
C00M N13 H13 125.6 . . ?
C00U N13 H13 125.6 . . ?
C00U N13 C00M 108.8(7) . . ?
H3A N3 H3B 120.0 . . ?
C00S N3 H3A 120.0 . . ?
C00S N3 H3B 120.0 . . ?
C00P N9 H9 117.7 . . ?
C00P N9 C00V 124.7(7) . . ?
C00V N9 H9 117.7 . . ?
C00W N5 C00M 111.9(7) . . ?
N13 C00M C00N 107.8(7) . . ?
N5 C00M N13 125.9(7) . . ?
N5 C00M C00N 126.3(8) . . ?
N7 C00N C00S 133.7(7) . . ?
C00M C00N N7 105.7(7) . . ?
C00M C00N C00S 120.3(7) . . ?
H10A N10 H10B 120.0 . . ?
C00P N10 H10A 120.0 . . ?
C00P N10 H10B 120.0 . . ?
N9 C00P C00R 112.6(7) . . ?
N10 C00P N9 122.4(7) . . ?
N10 C00P C00R 125.0(8) . . ?
N12 C00Q C00R 106.9(7) . . ?
N8 C00Q N12 126.5(7) . . ?
N8 C00Q C00R 126.6(7) . . ?
N11 C00R C00P 133.6(7) . . ?
C00Q C00R N11 107.2(6) . . ?
C00Q C00R C00P 119.2(8) . . ?
N4 C00S C00N 111.6(7) . . ?
N3 C00S N4 120.7(7) . . ?
N3 C00S C00N 127.6(7) . . ?
N12 C00T N11 108.7(7) . . ?
N12 C00T H00T 125.7 . . ?
N11 C00T H00T 125.7 . . ?
N7 C00U H00U 125.1 . . ?
N13 C00U N7 109.7(7) . . ?
N13 C00U H00U 125.1 . . ?
N8 C00V N9 125.1(8) . . ?
N8 C00V H00V 117.5 . . ?
N9 C00V H00V 117.5 . . ?
N4 C00W H00W 117.3 . . ?
N5 C00W N4 125.5(7) . . ?
N5 C00W H00W 117.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 C00N C00S N4 174.2(8) . . . . ?
N7 C00N C00S N3 -3.7(14) . . . . ?
N12 C00Q C00R N11 -0.4(8) . . . . ?
N12 C00Q C00R C00P -179.4(7) . . . . ?
N8 C00Q C00R N11 179.9(7) . . . . ?
N8 C00Q C00R C00P 1.0(12) . . . . ?
N13 C00M C00N N7 0.3(8) . . . . ?
N13 C00M C00N C00S 175.6(7) . . . . ?
N9 C00P C00R N11 180.0(8) . . . . ?
N9 C00P C00R C00Q -1.4(11) . . . . ?
N5 C00M C00N N7 -178.3(7) . . . . ?
N5 C00M C00N C00S -3.0(12) . . . . ?
C00M N13 C00U N7 -0.9(9) . . . . ?
C00M N5 C00W N4 -1.4(11) . . . . ?
C00M C00N C00S N4 0.5(10) . . . . ?
C00M C00N C00S N3 -177.5(8) . . . . ?
C00N N7 C00U N13 1.1(9) . . . . ?
N10 C00P C00R N11 -0.1(14) . . . . ?
N10 C00P C00R C00Q 178.6(8) . . . . ?
C00P N9 C00V N8 -0.4(14) . . . . ?
C00Q N12 C00T N11 -1.8(9) . . . . ?
C00Q N8 C00V N9 -0.2(13) . . . . ?
C00R N11 C00T N12 1.5(9) . . . . ?
C00S N4 C00W N5 -0.8(12) . . . . ?
C00T N12 C00Q N8 -179.0(8) . . . . ?
C00T N12 C00Q C00R 1.4(9) . . . . ?
C00T N11 C00R C00P 178.1(8) . . . . ?
C00T N11 C00R C00Q -0.7(8) . . . . ?
C00U N7 C00N C00M -0.9(8) . . . . ?
C00U N7 C00N C00S -175.3(8) . . . . ?
C00U N13 C00M N5 179.0(7) . . . . ?
C00U N13 C00M C00N 0.4(9) . . . . ?
C00V N8 C00Q N12 -179.7(8) . . . . ?
C00V N8 C00Q C00R -0.1(12) . . . . ?
C00V N9 C00P N10 -178.8(8) . . . . ?
C00V N9 C00P C00R 1.2(12) . . . . ?
C00W N4 C00S N3 179.3(7) . . . . ?
C00W N4 C00S C00N 1.2(10) . . . . ?
C00W N5 C00M N13 -175.0(7) . . . . ?
C00W N5 C00M C00N 3.3(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
