# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_21
_database_code_depnum_ccdc_archive 'CCDC 2469041'
loop_
_audit_author_name
_audit_author_address
'Kate L'
;Fujian Institiute of Research on the Structure of  Matter
China
;
_audit_update_record             
;
2025-07-02 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;
_audit_creation_date             2025-07-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        (R-sBrBA)2EA2Pb3Br10
_chemical_formula_moiety         'Br10 Pb3, 2(C4 H11 Br N), 2(C2 H8 N)'
_chemical_formula_sum            'C12 H38 Br12 N4 Pb3'
_chemical_formula_weight         1818.95
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.3135(3)
_cell_length_b                   8.4847(2)
_cell_length_c                   52.847(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3727.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13557
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      13557
_cell_measurement_theta_min      2.3160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    26.391
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            33328
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.927
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'XtaLAB Synergy R, Hypix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.913
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                10579
_reflns_number_total             12549
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         4.677
_refine_diff_density_min         -5.155
_refine_diff_density_rms         0.568
_refine_ls_abs_structure_details 
;
 Flack x determined using 3290 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         12549
_refine_ls_number_restraints     213
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0818
_refine_ls_restrained_S_all      1.059
_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)+(0.0669P)²+355.6871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1859
_refine_special_details          ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94498
 0.05502
2. Restrained distances
 C40-N4 = C89-C40
 1.5 with sigma of 0.02
 H4A-H89C
 2.1 with sigma of 0.02
 H4A-H89A
 2.1 with sigma of 0.02
 C81-C97
 1.5 with sigma of 0.04
 C17-C8
 1.45 with sigma of 0.04
 C97-N15
 1.5 with sigma of 0.04
 C17-N36
 1.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C16) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(N37) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C97) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C89)
\\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(N36) \\sim Ueq, Uanis(N15) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C16) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(N5) \\sim Ueq,
Uanis(N9) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N37) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C66) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(C35) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Br13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Br28) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C12(H12)
4.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C26(H26A,
 H26B), C31(H31A,H31B), C39(H39A,H39B), C57(H57A,H57B), C17(H17A,H17B),
 C97(H97A,H97B), C40(H40A,H40B), C35(H35A,H35B)
4.c Me refined with riding coordinates:
 N36(H36A,H36B,H36C)
4.d Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), C19(H19A,H19B,H19C), N5(H5A,H5B,H5C), N9(H9A,H9B,H9C),
 N37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C66(H66A,H66B,H66C), C8(H8A,H8B,H8C),
  C22(H22A,H22B,H22C), N1(H1A,H1B,H1C), N15(H15A,H15B,H15C), C81(H81A,H81B,
 H81C), N4(H4A,H4B,H4C), C45(H45A,H45B,H45C), C89(H89A,H89B,H89C)
;
_atom_sites_solution_hydrogens   geom
_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
Pb1 Pb 0.6225(2) 0.2900(2) 0.25038(3) 0.0153(4) Uani 1 1 d . . . . .
Pb2 Pb 1.1428(2) 0.7861(2) 0.13150(3) 0.0119(4) Uani 1 1 d . . . . .
Pb3 Pb 1.13353(19) 0.7673(2) 0.36592(3) 0.0117(4) Uani 1 1 d . . . . .
Pb4 Pb 0.64311(19) 0.26788(19) 0.36835(3) 0.0101(4) Uani 1 1 d . . . . .
Pb5 Pb 0.6341(2) 0.2861(2) 0.13387(3) 0.0124(4) Uani 1 1 d . . . . .
Br7 Br 0.4373(6) 0.6037(6) 0.25031(10) 0.0193(11) Uani 1 1 d . . . . .
Br8 Br 0.3172(6) 0.0707(6) 0.24942(9) 0.0165(10) Uani 1 1 d . . . . .
Br9 Br 0.8165(6) -0.0166(6) 0.25037(9) 0.0156(10) Uani 1 1 d . . . . .
Br10 Br 0.9183(6) 0.4750(6) 0.37855(10) 0.0187(11) Uani 1 1 d . . . . .
Br11 Br 1.1406(8) 0.7923(8) 0.19374(10) 0.0357(15) Uani 1 1 d . . . . .
Br12 Br 0.9386(6) 0.4503(6) 0.24974(10) 0.0185(11) Uani 1 1 d . . . . .
Br13 Br 1.1570(7) 0.7952(8) 0.30580(12) 0.0376(14) Uani 1 1 d . U . . .
Br14 Br 0.6210(6) 0.1956(6) 0.42029(9) 0.0179(11) Uani 1 1 d . . . . .
Br15 Br 0.9039(6) 0.5187(6) 0.12007(10) 0.0178(11) Uani 1 1 d . . . . .
Br16 Br 1.1217(7) 0.8581(6) 0.07957(10) 0.0225(12) Uani 1 1 d . . . . .
Br17 Br 1.0666(5) 0.8461(5) 0.41714(9) 0.0133(10) Uani 1 1 d . . . . .
Br18 Br 1.4178(6) 0.5766(6) 0.12165(10) 0.0216(12) Uani 1 1 d . . . . .
Br20 Br 0.5673(6) 0.2084(6) 0.08269(9) 0.0153(10) Uani 1 1 d . . . . .
Br24 Br 1.3770(6) 1.0135(6) 0.36550(10) 0.0197(11) Uani 1 1 d . . . . .
Br25 Br 0.6400(9) 0.2627(8) 0.30620(10) 0.0362(15) Uani 1 1 d . . . . .
Br27 Br 1.3668(6) 1.0521(6) 0.14240(10) 0.0208(12) Uani 1 1 d . . . . .
Br28 Br 0.6558(8) 0.2589(9) 0.19416(13) 0.0408(15) Uani 1 1 d . U . . .
Br29 Br 1.4028(6) 0.5365(6) 0.37968(10) 0.0161(11) Uani 1 1 d . . . . .
Pb6 Pb 1.1223(2) 0.7637(2) 0.24954(3) 0.0148(4) Uani 1 1 d . . . . .
Br1 Br 0.8783(6) 0.0408(6) 0.13400(10) 0.0201(12) Uani 1 1 d . . . . .
Br4 Br 0.8658(6) 0.0018(6) 0.35747(10) 0.0188(11) Uani 1 1 d . . . . .
Br2 Br 0.5093(7) 0.9101(7) 0.49173(10) 0.0276(12) Uani 1 1 d . . . . .
Br3 Br 1.0090(7) 0.1437(7) 0.00829(11) 0.0323(13) Uani 1 1 d . . . . .
Br5 Br 0.8940(7) 0.1381(10) 0.48507(11) 0.0443(17) Uani 1 1 d . . . . .
Br6 Br 0.3949(8) 0.9144(11) 0.01475(12) 0.053(2) Uani 1 1 d . . . . .
C1 C 0.623(6) 0.776(6) 0.0622(10) 0.024(11) Uani 1 1 d . U . . .
H1 H 0.505126 0.785038 0.062220 0.028 Uiso 1 1 calc R U . . .
C2 C 1.127(5) 0.277(5) 0.4386(8) 0.008(8) Uani 1 1 d . U . . .
H2 H 1.009758 0.269466 0.438661 0.009 Uiso 1 1 calc R U . . .
N3 N 1.170(4) 0.255(4) 0.0917(7) 0.013(8) Uani 1 1 d . U . . .
H3A H 1.273952 0.260027 0.095306 0.016 Uiso 1 1 calc R U . . .
H3B H 1.132244 0.159751 0.095726 0.016 Uiso 1 1 calc R U . . .
H3C H 1.116733 0.327858 0.100407 0.016 Uiso 1 1 calc R U . . .
C6 C 0.644(6) 0.771(6) 0.4359(10) 0.024(11) Uani 1 1 d . U . . .
H6 H 0.702156 0.850111 0.445850 0.028 Uiso 1 1 calc R U . . .
C16 C 0.405(5) 0.772(5) 0.4675(8) 0.013(9) Uani 1 1 d . U . . .
H16A H 0.428222 0.663882 0.472027 0.015 Uiso 1 1 calc R U . . .
H16B H 0.289763 0.787232 0.468666 0.015 Uiso 1 1 calc R U . . .
C19 C 1.177(7) 0.448(6) 0.4437(11) 0.026(12) Uani 1 1 d . U . . .
H19A H 1.139434 0.478793 0.460100 0.039 Uiso 1 1 calc R U . . .
H19B H 1.130578 0.515055 0.431045 0.039 Uiso 1 1 calc R U . . .
H19C H 1.292064 0.455952 0.443070 0.039 Uiso 1 1 calc R U . . .
C20 C 0.905(6) 0.285(6) 0.0326(10) 0.028(11) Uani 1 1 d . U . . .
H20A H 0.930098 0.393710 0.028164 0.033 Uiso 1 1 calc R U . . .
H20B H 0.789562 0.272265 0.031584 0.033 Uiso 1 1 calc R U . . .
C21 C 0.459(6) 0.801(6) 0.4391(10) 0.021(10) Uani 1 1 d . U . . .
H21A H 0.400125 0.729943 0.428036 0.025 Uiso 1 1 calc R U . . .
H21B H 0.434084 0.907907 0.434184 0.025 Uiso 1 1 calc R U . . .
C23 C 0.962(6) 0.253(6) 0.0606(10) 0.027(11) Uani 1 1 d . U . . .
H23A H 0.904765 0.322258 0.072172 0.033 Uiso 1 1 calc R U . . .
H23B H 0.938599 0.145045 0.065227 0.033 Uiso 1 1 calc R U . . .
C26 C 0.628(6) 0.865(6) 0.0151(10) 0.019(10) Uani 1 1 d . U . . .
H26A H 0.644722 0.757792 0.009285 0.023 Uiso 1 1 calc R U . . .
H26B H 0.684364 0.935583 0.003715 0.023 Uiso 1 1 calc R U . . .
C31 C 1.125(7) 0.189(7) 0.4858(12) 0.033(13) Uani 1 1 d . U . . .
H31A H 1.140618 0.296352 0.491713 0.040 Uiso 1 1 calc R U . . .
H31B H 1.180794 0.118518 0.497281 0.040 Uiso 1 1 calc R U . . .
C39 C 1.195(5) 0.171(5) 0.4582(9) 0.014(9) Uani 1 1 d . U . . .
H39A H 1.309968 0.187215 0.458885 0.017 Uiso 1 1 calc R U . . .
H39B H 1.176950 0.062806 0.452756 0.017 Uiso 1 1 calc R U . . .
C57 C 0.692(6) 0.884(6) 0.0417(11) 0.027(11) Uani 1 1 d . U . . .
H57A H 0.674945 0.991871 0.046864 0.032 Uiso 1 1 calc R U . . .
H57B H 0.807627 0.866572 0.041143 0.032 Uiso 1 1 calc R U . . .
N5 N 0.673(4) 0.803(4) 0.4086(7) 0.010(8) Uani 1 1 d . U . . .
H5A H 0.626943 0.727403 0.399390 0.012 Uiso 1 1 calc R U . . .
H5B H 0.778156 0.804061 0.405634 0.012 Uiso 1 1 calc R U . . .
H5C H 0.630578 0.895632 0.404536 0.012 Uiso 1 1 calc R U . . .
N9 N 1.190(5) 0.235(5) 0.4124(8) 0.022(9) Uani 1 1 d . U . . .
H9A H 1.293607 0.260640 0.411379 0.027 Uiso 1 1 calc R U . . .
H9B H 1.134777 0.288758 0.400813 0.027 Uiso 1 1 calc R U . . .
H9C H 1.178008 0.132518 0.409804 0.027 Uiso 1 1 calc R U . . .
C12 C 1.144(7) 0.284(7) 0.0623(11) 0.031(12) Uani 1 1 d . U . . .
H12 H 1.203013 0.204814 0.052468 0.037 Uiso 1 1 calc R U . . .
N37 N 0.687(6) 0.821(5) 0.0873(9) 0.032(11) Uani 1 1 d . U . . .
H37A H 0.623910 0.781576 0.099337 0.038 Uiso 1 1 calc R U . . .
H37B H 0.688648 0.925962 0.088603 0.038 Uiso 1 1 calc R U . . .
H37C H 0.785961 0.783686 0.089025 0.038 Uiso 1 1 calc R U . . .
C44 C 0.704(7) 0.612(6) 0.4433(11) 0.029(13) Uani 1 1 d . U . . .
H44A H 0.682814 0.594364 0.460942 0.044 Uiso 1 1 calc R U . . .
H44B H 0.817627 0.605829 0.440282 0.044 Uiso 1 1 calc R U . . .
H44C H 0.649892 0.532920 0.433449 0.044 Uiso 1 1 calc R U . . .
C66 C 0.671(6) 0.611(6) 0.0562(11) 0.025(12) Uani 1 1 d . U . . .
H66A H 0.623370 0.579946 0.040377 0.038 Uiso 1 1 calc R U . . .
H66B H 0.633588 0.542175 0.069371 0.038 Uiso 1 1 calc R U . . .
H66C H 0.785618 0.604616 0.054966 0.038 Uiso 1 1 calc R U . . .
C8 C 1.028(7) 0.186(6) 0.2992(11) 0.030(13) Uani 1 1 d D U . . .
H8A H 1.062283 0.221834 0.282891 0.045 Uiso 1 1 calc R U . . .
H8B H 0.913147 0.172514 0.299227 0.045 Uiso 1 1 calc R U . . .
H8C H 1.078309 0.086344 0.302901 0.045 Uiso 1 1 calc R U . . .
C17 C 1.074(9) 0.304(9) 0.3189(14) 0.066(19) Uani 1 1 d D U . . .
H17A H 0.993412 0.385658 0.319977 0.079 Uiso 1 1 calc R U . . .
H17B H 1.082594 0.252836 0.335302 0.079 Uiso 1 1 calc R U . . .
C22 C 1.046(5) 0.187(4) 0.2010(8) 0.004(8) Uani 1 1 d . U . . .
H22A H 1.102762 0.095808 0.194844 0.006 Uiso 1 1 calc R U . . .
H22B H 0.933467 0.164135 0.201941 0.006 Uiso 1 1 calc R U . . .
H22C H 1.085703 0.213586 0.217542 0.006 Uiso 1 1 calc R U . . .
N1 N 1.233(10) 0.347(11) 0.1892(18) 0.10(3) Uani 1 1 d . U . . .
H1A H 1.278068 0.418278 0.178973 0.120 Uiso 1 1 calc R U . . .
H1B H 1.285043 0.255725 0.187575 0.120 Uiso 1 1 calc R U . . .
H1C H 1.240243 0.380138 0.205115 0.120 Uiso 1 1 calc R U . . .
N36 N 1.227(10) 0.370(12) 0.3119(19) 0.12(3) Uani 1 1 d D U . . .
H36A H 1.256308 0.441175 0.323440 0.147 Uiso 1 1 calc R U . . .
H36B H 1.300363 0.294499 0.311041 0.147 Uiso 1 1 calc R U . . .
H36C H 1.217986 0.417188 0.296885 0.147 Uiso 1 1 calc R U . . .
N15 N 0.529(6) 0.878(6) 0.2001(10) 0.035(12) Uani 1 1 d D U . . .
H15A H 0.518613 0.982154 0.198189 0.043 Uiso 1 1 calc R U . . .
H15B H 0.545107 0.855943 0.216310 0.043 Uiso 1 1 calc R U . . .
H15C H 0.439292 0.830985 0.194788 0.043 Uiso 1 1 calc R U . . .
C81 C 0.709(12) 0.656(9) 0.187(2) 0.08(3) Uani 1 1 d D U . . .
H81A H 0.625173 0.592842 0.179582 0.125 Uiso 1 1 calc R U . . .
H81B H 0.722950 0.627757 0.204320 0.125 Uiso 1 1 calc R U . . .
H81C H 0.807867 0.637359 0.177878 0.125 Uiso 1 1 calc R U . . .
C97 C 0.666(10) 0.822(9) 0.1850(18) 0.09(2) Uani 1 1 d D U . . .
H97A H 0.759807 0.883685 0.189814 0.108 Uiso 1 1 calc R U . . .
H97B H 0.644192 0.845340 0.167363 0.108 Uiso 1 1 calc R U . . .
N4 N 0.547(5) 0.867(4) 0.2998(8) 0.016(8) Uani 1 1 d D U . . .
H4A H 0.613762 0.856615 0.286667 0.019 Uiso 1 1 calc DR U . . .
H4B H 0.564185 0.959757 0.307192 0.019 Uiso 1 1 calc R U . . .
H4C H 0.446019 0.862023 0.294364 0.019 Uiso 1 1 calc R U . . .
C40 C 0.578(12) 0.736(11) 0.3186(18) 0.11(3) Uani 1 1 d D U . . .
H40A H 0.577687 0.773736 0.335883 0.137 Uiso 1 1 calc R U . . .
H40B H 0.501399 0.650332 0.316762 0.137 Uiso 1 1 calc R U . . .
C45 C 1.205(6) 0.443(6) 0.0562(11) 0.024(12) Uani 1 1 d . U . . .
H45A H 1.160852 0.517519 0.067914 0.037 Uiso 1 1 calc R U . . .
H45B H 1.172974 0.470404 0.039294 0.037 Uiso 1 1 calc R U . . .
H45C H 1.320021 0.443438 0.057353 0.037 Uiso 1 1 calc R U . . .
C89 C 0.742(11) 0.691(12) 0.310(2) 0.11(4) Uani 1 1 d D U . . .
H89A H 0.735378 0.644028 0.293291 0.167 Uiso 1 1 calc DR U . . .
H89B H 0.788486 0.617225 0.321428 0.167 Uiso 1 1 calc R U . . .
H89C H 0.808744 0.783610 0.308930 0.167 Uiso 1 1 calc DR U . . .
C35 C 1.075(9) 0.327(9) 0.1827(16) 0.059(18) Uani 1 1 d . U . . .
H35A H 1.060131 0.298803 0.165105 0.071 Uiso 1 1 calc R U . . .
H35B H 1.009051 0.418389 0.186867 0.071 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 Br7 3.075(5) . ?
Pb1 Br8 3.148(5) . ?
Pb1 Br9 3.061(5) . ?
Pb1 Br12 2.959(5) . ?
Pb1 Br25 2.962(5) . ?
Pb1 Br28 2.996(7) . ?
Pb2 Br11 3.290(6) . ?
Pb2 Br15 3.076(5) . ?
Pb2 Br16 2.817(5) . ?
Pb2 Br18 2.942(5) . ?
Pb2 Br27 2.982(5) . ?
Pb2 Br1 3.086(5) 1_565 ?
Pb3 Br10 3.131(5) . ?
Pb3 Br13 3.192(7) . ?
Pb3 Br17 2.843(5) . ?
Pb3 Br24 2.909(5) . ?
Pb3 Br29 3.062(5) . ?
Pb3 Br4 3.019(5) 1_565 ?
Pb4 Br10 2.934(5) . ?
Pb4 Br14 2.818(5) . ?
Pb4 Br24 3.094(5) 1_445 ?
Pb4 Br25 3.285(5) . ?
Pb4 Br29 3.089(5) 1_455 ?
Pb4 Br4 2.976(5) . ?
Pb5 Br15 3.075(5) . ?
Pb5 Br18 3.119(5) 1_455 ?
Pb5 Br20 2.839(5) . ?
Pb5 Br27 3.015(5) 1_445 ?
Pb5 Br28 3.199(7) . ?
Pb5 Br1 2.907(5) . ?
Br7 Pb6 2.950(5) 1_455 ?
Br8 Pb6 3.067(5) 1_445 ?
Br9 Pb6 3.153(5) 1_545 ?
Br11 Pb6 2.963(6) . ?
Br12 Pb6 3.067(5) . ?
Br13 Pb6 2.999(6) . ?
Br2 C16 1.94(4) . ?
Br3 C20 1.96(6) . ?
Br5 C31 1.97(6) . ?
Br6 C26 1.98(5) . ?
C1 H1 0.9800 . ?
C1 C57 1.53(8) . ?
C1 N37 1.48(7) . ?
C1 C66 1.49(7) . ?
C2 H2 0.9800 . ?
C2 C19 1.53(7) . ?
C2 C39 1.48(6) . ?
C2 N9 1.52(6) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C12 1.59(7) . ?
C6 H6 0.9800 . ?
C6 C21 1.57(7) . ?
C6 N5 1.49(6) . ?
C6 C44 1.49(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C21 1.59(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C23 1.58(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C12 1.54(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C57 1.51(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C39 1.58(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
N9 H9C 0.8900 . ?
C12 H12 0.9800 . ?
C12 C45 1.47(8) . ?
N37 H37A 0.8900 . ?
N37 H37B 0.8900 . ?
N37 H37C 0.8900 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C17 1.49(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 N36 1.44(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C35 1.55(9) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C35 1.37(10) . ?
N36 H36A 0.8900 . ?
N36 H36B 0.8900 . ?
N36 H36C 0.8900 . ?
N15 H15A 0.8900 . ?
N15 H15B 0.8900 . ?
N15 H15C 0.8900 . ?
N15 C97 1.47(5) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C81 C97 1.46(5) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N4 C40 1.51(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C89 1.49(3) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 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
Br7 Pb1 Br8 96.21(14) . . ?
Br9 Pb1 Br7 178.26(16) . . ?
Br9 Pb1 Br8 85.53(16) . . ?
Br12 Pb1 Br7 92.69(17) . . ?
Br12 Pb1 Br8 170.96(16) . . ?
Br12 Pb1 Br9 85.57(14) . . ?
Br12 Pb1 Br25 90.22(18) . . ?
Br12 Pb1 Br28 86.96(17) . . ?
Br25 Pb1 Br7 95.37(17) . . ?
Br25 Pb1 Br8 90.54(17) . . ?
Br25 Pb1 Br9 84.71(16) . . ?
Br25 Pb1 Br28 167.4(2) . . ?
Br28 Pb1 Br7 96.98(17) . . ?
Br28 Pb1 Br8 90.36(17) . . ?
Br28 Pb1 Br9 82.88(17) . . ?
Br15 Pb2 Br11 101.80(16) . . ?
Br15 Pb2 Br1 93.71(14) . 1_565 ?
Br16 Pb2 Br11 166.01(17) . . ?
Br16 Pb2 Br15 85.88(15) . . ?
Br16 Pb2 Br18 90.41(16) . . ?
Br16 Pb2 Br27 93.63(16) . . ?
Br16 Pb2 Br1 81.12(16) . 1_565 ?
Br18 Pb2 Br11 100.98(17) . . ?
Br18 Pb2 Br15 91.23(15) . . ?
Br18 Pb2 Br27 90.35(16) . . ?
Br18 Pb2 Br1 169.85(17) . 1_565 ?
Br27 Pb2 Br11 78.35(16) . . ?
Br27 Pb2 Br15 178.35(15) . . ?
Br27 Pb2 Br1 84.65(16) . 1_565 ?
Br1 Pb2 Br11 86.68(17) 1_565 . ?
Br10 Pb3 Br13 107.82(16) . . ?
Br17 Pb3 Br10 82.61(14) . . ?
Br17 Pb3 Br13 160.40(17) . . ?
Br17 Pb3 Br24 88.54(15) . . ?
Br17 Pb3 Br29 93.87(14) . . ?
Br17 Pb3 Br4 80.88(14) . 1_565 ?
Br24 Pb3 Br10 165.55(15) . . ?
Br24 Pb3 Br13 84.06(16) . . ?
Br24 Pb3 Br29 87.26(15) . . ?
Br24 Pb3 Br4 92.22(17) . 1_565 ?
Br29 Pb3 Br10 81.99(14) . . ?
Br29 Pb3 Br13 103.85(16) . . ?
Br4 Pb3 Br10 97.59(15) 1_565 . ?
Br4 Pb3 Br13 81.31(16) 1_565 . ?
Br4 Pb3 Br29 174.73(15) 1_565 . ?
Br10 Pb4 Br24 169.71(15) . 1_445 ?
Br10 Pb4 Br25 101.41(17) . . ?
Br10 Pb4 Br29 91.53(14) . 1_455 ?
Br10 Pb4 Br4 90.28(15) . . ?
Br14 Pb4 Br10 90.13(15) . . ?
Br14 Pb4 Br24 81.32(15) . 1_445 ?
Br14 Pb4 Br25 166.01(16) . . ?
Br14 Pb4 Br29 85.96(15) . 1_455 ?
Br14 Pb4 Br4 93.66(15) . . ?
Br24 Pb4 Br25 86.35(17) 1_445 . ?
Br29 Pb4 Br24 93.55(14) 1_455 1_445 ?
Br29 Pb4 Br25 101.45(15) 1_455 . ?
Br4 Pb4 Br24 84.61(16) . 1_445 ?
Br4 Pb4 Br25 78.55(15) . . ?
Br4 Pb4 Br29 178.15(15) . 1_455 ?
Br15 Pb5 Br18 82.20(15) . 1_455 ?
Br15 Pb5 Br28 103.98(16) . . ?
Br18 Pb5 Br28 107.21(17) 1_455 . ?
Br20 Pb5 Br15 93.78(15) . . ?
Br20 Pb5 Br18 82.73(14) . 1_455 ?
Br20 Pb5 Br27 81.09(15) . 1_445 ?
Br20 Pb5 Br28 160.55(18) . . ?
Br20 Pb5 Br1 88.43(15) . . ?
Br27 Pb5 Br15 174.86(15) 1_445 . ?
Br27 Pb5 Br18 97.26(15) 1_445 1_455 ?
Br27 Pb5 Br28 81.08(16) 1_445 . ?
Br1 Pb5 Br15 87.18(15) . . ?
Br1 Pb5 Br18 165.67(17) . 1_455 ?
Br1 Pb5 Br27 92.45(17) . 1_445 ?
Br1 Pb5 Br28 84.64(17) . . ?
Pb6 Br7 Pb1 147.4(2) 1_455 . ?
Pb6 Br8 Pb1 158.13(18) 1_445 . ?
Pb1 Br9 Pb6 158.01(18) . 1_545 ?
Pb4 Br10 Pb3 151.75(18) . . ?
Pb6 Br11 Pb2 173.8(2) . . ?
Pb1 Br12 Pb6 147.2(2) . . ?
Pb6 Br13 Pb3 167.0(2) . . ?
Pb5 Br15 Pb2 153.88(19) . . ?
Pb2 Br18 Pb5 152.7(2) . 1_655 ?
Pb3 Br24 Pb4 176.4(2) . 1_665 ?
Pb1 Br25 Pb4 174.2(2) . . ?
Pb2 Br27 Pb5 158.4(2) . 1_665 ?
Pb1 Br28 Pb5 167.4(3) . . ?
Pb3 Br29 Pb4 153.96(18) . 1_655 ?
Br7 Pb6 Br8 85.52(14) 1_655 1_665 ?
Br7 Pb6 Br9 171.03(15) 1_655 1_565 ?
Br7 Pb6 Br11 90.33(18) 1_655 . ?
Br7 Pb6 Br12 92.46(17) 1_655 . ?
Br7 Pb6 Br13 86.68(17) 1_655 . ?
Br8 Pb6 Br9 85.66(16) 1_665 1_565 ?
Br11 Pb6 Br8 84.34(16) . 1_665 ?
Br11 Pb6 Br9 90.40(17) . 1_565 ?
Br11 Pb6 Br12 95.74(16) . . ?
Br11 Pb6 Br13 167.0(2) . . ?
Br12 Pb6 Br8 177.98(15) . 1_665 ?
Br12 Pb6 Br9 96.36(14) . 1_565 ?
Br13 Pb6 Br8 82.85(16) . 1_665 ?
Br13 Pb6 Br9 90.63(16) . 1_565 ?
Br13 Pb6 Br12 96.99(17) . . ?
Pb5 Br1 Pb2 177.1(2) . 1_545 ?
Pb4 Br4 Pb3 158.46(19) . 1_545 ?
C57 C1 H1 109.7 . . ?
N37 C1 H1 109.7 . . ?
N37 C1 C57 110(4) . . ?
N37 C1 C66 110(4) . . ?
C66 C1 H1 109.7 . . ?
C66 C1 C57 108(5) . . ?
C19 C2 H2 109.4 . . ?
C39 C2 H2 109.4 . . ?
C39 C2 C19 111(4) . . ?
C39 C2 N9 111(4) . . ?
N9 C2 H2 109.4 . . ?
N9 C2 C19 107(4) . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C12 N3 H3A 109.5 . . ?
C12 N3 H3B 109.5 . . ?
C12 N3 H3C 109.5 . . ?
C21 C6 H6 108.4 . . ?
N5 C6 H6 108.4 . . ?
N5 C6 C21 103(4) . . ?
N5 C6 C44 111(5) . . ?
C44 C6 H6 108.4 . . ?
C44 C6 C21 116(5) . . ?
Br2 C16 H16A 108.7 . . ?
Br2 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C21 C16 Br2 114(3) . . ?
C21 C16 H16A 108.7 . . ?
C21 C16 H16B 108.7 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Br3 C20 H20A 109.2 . . ?
Br3 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C23 C20 Br3 112(4) . . ?
C23 C20 H20A 109.2 . . ?
C23 C20 H20B 109.2 . . ?
C6 C21 C16 111(4) . . ?
C6 C21 H21A 109.5 . . ?
C6 C21 H21B 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C20 C23 H23A 110.0 . . ?
C20 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C12 C23 C20 109(5) . . ?
C12 C23 H23A 110.0 . . ?
C12 C23 H23B 110.0 . . ?
Br6 C26 H26A 109.8 . . ?
Br6 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C57 C26 Br6 109(4) . . ?
C57 C26 H26A 109.8 . . ?
C57 C26 H26B 109.8 . . ?
Br5 C31 H31A 110.0 . . ?
Br5 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
C39 C31 Br5 108(3) . . ?
C39 C31 H31A 110.0 . . ?
C39 C31 H31B 110.0 . . ?
C2 C39 C31 117(4) . . ?
C2 C39 H39A 108.1 . . ?
C2 C39 H39B 108.1 . . ?
C31 C39 H39A 108.1 . . ?
C31 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
C1 C57 H57A 107.9 . . ?
C1 C57 H57B 107.9 . . ?
C26 C57 C1 118(4) . . ?
C26 C57 H57A 107.9 . . ?
C26 C57 H57B 107.9 . . ?
H57A C57 H57B 107.2 . . ?
C6 N5 H5A 109.5 . . ?
C6 N5 H5B 109.5 . . ?
C6 N5 H5C 109.5 . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C2 N9 H9A 109.5 . . ?
C2 N9 H9B 109.5 . . ?
C2 N9 H9C 109.5 . . ?
H9A N9 H9B 109.5 . . ?
H9A N9 H9C 109.5 . . ?
H9B N9 H9C 109.5 . . ?
N3 C12 H12 110.0 . . ?
C23 C12 N3 99(4) . . ?
C23 C12 H12 110.0 . . ?
C45 C12 N3 108(4) . . ?
C45 C12 C23 119(5) . . ?
C45 C12 H12 110.0 . . ?
C1 N37 H37A 109.5 . . ?
C1 N37 H37B 109.5 . . ?
C1 N37 H37C 109.5 . . ?
H37A N37 H37B 109.5 . . ?
H37A N37 H37C 109.5 . . ?
H37B N37 H37C 109.5 . . ?
C6 C44 H44A 109.5 . . ?
C6 C44 H44B 109.5 . . ?
C6 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1 C66 H66A 109.5 . . ?
C1 C66 H66B 109.5 . . ?
C1 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C8 H8A 109.5 . . ?
C17 C8 H8B 109.5 . . ?
C17 C8 H8C 109.5 . . ?
C8 C17 H17A 110.0 . . ?
C8 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
N36 C17 C8 108(7) . . ?
N36 C17 H17A 110.0 . . ?
N36 C17 H17B 110.0 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C35 C22 H22A 109.5 . . ?
C35 C22 H22B 109.5 . . ?
C35 C22 H22C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C35 N1 H1A 109.5 . . ?
C35 N1 H1B 109.5 . . ?
C35 N1 H1C 109.5 . . ?
C17 N36 H36A 109.5 . . ?
C17 N36 H36B 109.5 . . ?
C17 N36 H36C 109.5 . . ?
H36A N36 H36B 109.5 . . ?
H36A N36 H36C 109.5 . . ?
H36B N36 H36C 109.5 . . ?
H15A N15 H15B 109.5 . . ?
H15A N15 H15C 109.5 . . ?
H15B N15 H15C 109.5 . . ?
C97 N15 H15A 109.5 . . ?
C97 N15 H15B 109.5 . . ?
C97 N15 H15C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C97 C81 H81A 109.5 . . ?
C97 C81 H81B 109.5 . . ?
C97 C81 H81C 109.5 . . ?
N15 C97 C81 118(7) . . ?
N15 C97 H97A 107.9 . . ?
N15 C97 H97B 107.9 . . ?
C81 C97 H97A 107.9 . . ?
C81 C97 H97B 107.9 . . ?
H97A C97 H97B 107.2 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C40 N4 H4A 109.5 . . ?
C40 N4 H4B 109.5 . . ?
C40 N4 H4C 109.5 . . ?
N4 C40 H40A 112.2 . . ?
N4 C40 H40B 112.2 . . ?
H40A C40 H40B 109.8 . . ?
C89 C40 N4 98(4) . . ?
C89 C40 H40A 112.2 . . ?
C89 C40 H40B 112.2 . . ?
C12 C45 H45A 109.5 . . ?
C12 C45 H45B 109.5 . . ?
C12 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C40 C89 H89A 109.5 . . ?
C40 C89 H89B 109.5 . . ?
C40 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C22 C35 H35A 112.8 . . ?
C22 C35 H35B 112.8 . . ?
N1 C35 C22 95(6) . . ?
N1 C35 H35A 112.8 . . ?
N1 C35 H35B 112.8 . . ?
H35A C35 H35B 110.2 . . ?

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
Br2 C16 C21 C6 61(5) . . . . ?
Br3 C20 C23 C12 62(5) . . . . ?
Br5 C31 C39 C2 63(5) . . . . ?
Br6 C26 C57 C1 62(5) . . . . ?
C19 C2 C39 C31 68(5) . . . . ?
C20 C23 C12 N3 177(4) . . . . ?
C20 C23 C12 C45 60(7) . . . . ?
N5 C6 C21 C16 -180(4) . . . . ?
N9 C2 C39 C31 -174(4) . . . . ?
N37 C1 C57 C26 -174(4) . . . . ?
C44 C6 C21 C16 58(6) . . . . ?
C66 C1 C57 C26 66(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94498
2 0.05502

####################################################################### 
# 
# 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_ea_auto
_database_code_depnum_ccdc_archive 'CCDC 2520919'
loop_
_audit_author_name
_audit_author_address
'luo wan'
;fjirsm
China
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;
_audit_creation_date             2026-01-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br7 Pb2, 2(C4 H11 Br N), C2 H8 N'
_chemical_formula_sum            'C10 H30 Br9 N3 Pb2'
_chemical_formula_weight         1325.94
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.4950 6.8412 '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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.1959(2)
_cell_length_b                   8.6590(2)
_cell_length_c                   40.5557(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2878.17(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    71396
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      55.1960
_cell_measurement_theta_min      1.9410
_shelx_estimated_absorpt_T_max   0.180
_shelx_estimated_absorpt_T_min   0.047
_exptl_absorpt_coefficient_mu    26.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29313
_exptl_absorpt_correction_type   multi-scanl
_exptl_absorpt_process_details   
'CrysAlisPro 1.171,42.93a (Rigaku Oxford Diffraction,2023)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    Light
_exptl_crystal_description       'light-yellow plate'
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            102644
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.204
_diffrn_reflns_theta_min         1.894
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  four-circle
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   ?
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                5498
_reflns_number_total             5541
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.172
_refine_diff_density_min         -3.595
_refine_diff_density_rms         0.396
_refine_ls_abs_structure_details 
;
 Flack x determined using 2249 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         5541
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.143
_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)+(0.0484P)²+30.4237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0910
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C00D \\sim C00G \\sim C00H \\sim C00I \\sim C00J \\sim C00K \\sim C00L \\sim
C00M \\sim C1 \\sim C2 \\sim N00C \\sim N00E \\sim N00F: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
2.a Ternary CH refined with riding coordinates:
 C00J(H00O), C00K(H00K)
2.b Secondary CH2 refined with riding coordinates:
 C00G(H00D,H00E), C00I(H00F,H00G), C00L(H00P,H00Q), C00M(H00R,H00S), C1(H1A,H1B)
2.c Idealised Me refined as rotating group:
 N00C(H00A,H00B,H00C), C00D(H00H,H00I,H00J), N00E(H00T,H00U,H00V), N00F(H00L,
 H00M,H00N), C00H(H00W,H00X,H00Y), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb01 Pb 0.27658(6) 0.58272(5) 0.32810(2) 0.00907(13) Uani 1 1 d . . . . .
Pb02 Pb -0.22145(6) 1.07773(5) 0.32436(2) 0.00989(13) Uani 1 1 d . . . . .
Br03 Br 0.30773(15) 0.64576(16) 0.39991(3) 0.0132(3) Uani 1 1 d . . . . .
Br04 Br -0.28809(16) 1.04648(16) 0.39209(3) 0.0148(3) Uani 1 1 d . . . . .
Br05 Br -0.00978(16) 0.80322(16) 0.33243(3) 0.0166(3) Uani 1 1 d . . . . .
Br06 Br 0.48807(15) 0.85423(16) 0.31742(3) 0.0142(3) Uani 1 1 d . . . . .
Br07 Br 0.08229(15) 1.26852(16) 0.33247(3) 0.0162(3) Uani 1 1 d . . . . .
Br08 Br 0.27179(17) 0.55355(17) 0.25405(3) 0.0151(3) Uani 1 1 d . . . . .
Br09 Br 0.56289(16) 0.37036(17) 0.33006(3) 0.0187(3) Uani 1 1 d . . . . .
Br0A Br 0.8657(2) 0.7464(2) 0.51221(3) 0.0277(4) Uani 1 1 d . . . . .
Br0B Br 0.5263(3) 1.2318(2) 0.47846(4) 0.0442(5) Uani 1 1 d . . . . .
N00C N 0.7114(14) 0.6606(14) 0.3861(3) 0.017(2) Uani 1 1 d . U . . .
H00A H 0.734074 0.615202 0.366346 0.021 Uiso 1 1 calc R U . . .
H00B H 0.715203 0.765069 0.383787 0.021 Uiso 1 1 calc R U . . .
H00C H 0.609927 0.631892 0.392812 0.021 Uiso 1 1 calc R U . . .
C00D C 0.1218(16) 1.0334(18) 0.4330(4) 0.022(3) Uani 1 1 d . U . . .
H00H H 0.037216 1.094091 0.421867 0.033 Uiso 1 1 calc R U . . .
H00I H 0.118034 1.053844 0.456745 0.033 Uiso 1 1 calc R U . . .
H00J H 0.102810 0.923245 0.428995 0.033 Uiso 1 1 calc R U . . .
N00E N 0.3418(15) 0.1814(14) 0.2652(3) 0.021(3) Uani 1 1 d . U . . .
H00T H 0.436091 0.130170 0.260705 0.025 Uiso 1 1 calc R U . . .
H00U H 0.310796 0.161226 0.286347 0.025 Uiso 1 1 calc R U . . .
H00V H 0.358036 0.284766 0.262773 0.025 Uiso 1 1 calc R U . . .
N00F N 0.2973(13) 1.0250(14) 0.3844(3) 0.017(2) Uani 1 1 d . U . . .
H00L H 0.231147 1.084803 0.371638 0.020 Uiso 1 1 calc R U . . .
H00M H 0.264514 0.924757 0.383016 0.020 Uiso 1 1 calc R U . . .
H00N H 0.401949 1.033208 0.377097 0.020 Uiso 1 1 calc R U . . .
C00G C 0.9177(17) 0.6489(18) 0.4703(3) 0.020(3) Uani 1 1 d . U . . .
H00D H 1.023916 0.688225 0.462196 0.024 Uiso 1 1 calc R U . . .
H00E H 0.927926 0.535962 0.473468 0.024 Uiso 1 1 calc R U . . .
C00H C 0.1776(18) -0.0416(17) 0.2458(3) 0.022(3) Uani 1 1 d . U . . .
H00W H 0.090143 -0.072944 0.230753 0.033 Uiso 1 1 calc R U . . .
H00X H 0.144706 -0.062875 0.268580 0.033 Uiso 1 1 calc R U . . .
H00Y H 0.277048 -0.099642 0.240648 0.033 Uiso 1 1 calc R U . . .
C00I C 0.7873(17) 0.6812(16) 0.4448(3) 0.019(2) Uani 1 1 d . U . . .
H00F H 0.773004 0.794098 0.442282 0.022 Uiso 1 1 calc R U . . .
H00G H 0.682211 0.636749 0.452172 0.022 Uiso 1 1 calc R U . . .
C00J C 0.2876(16) 1.0782(15) 0.4197(3) 0.015(2) Uani 1 1 d . U . . .
H00O H 0.372941 1.022478 0.432652 0.018 Uiso 1 1 calc R U . . .
C00K C 0.8360(16) 0.6100(16) 0.4114(3) 0.015(2) Uani 1 1 d . U . . .
H00K H 0.944920 0.652184 0.404877 0.018 Uiso 1 1 calc R U . . .
C00L C 0.3258(17) 1.2499(17) 0.4205(3) 0.020(3) Uani 1 1 d . U . . .
H00P H 0.431100 1.267932 0.409193 0.024 Uiso 1 1 calc R U . . .
H00Q H 0.240285 1.306086 0.408122 0.024 Uiso 1 1 calc R U . . .
C00M C 0.336(2) 1.315(2) 0.4548(4) 0.030(3) Uani 1 1 d . U . . .
H00R H 0.234823 1.288274 0.467018 0.036 Uiso 1 1 calc R U . . .
H00S H 0.343612 1.428683 0.453643 0.036 Uiso 1 1 calc R U . . .
C1 C 0.2099(17) 0.1287(16) 0.2418(3) 0.018(3) Uani 1 1 d . U . . .
H1A H 0.243897 0.150104 0.218860 0.021 Uiso 1 1 calc R U . . .
H1B H 0.108419 0.187117 0.246232 0.021 Uiso 1 1 calc R U . . .
C2 C 0.8456(19) 0.4374(17) 0.4113(4) 0.025(3) Uani 1 1 d . U . . .
H2A H 0.738231 0.394226 0.416522 0.038 Uiso 1 1 calc R U . . .
H2B H 0.925102 0.403381 0.427796 0.038 Uiso 1 1 calc R U . . .
H2C H 0.879884 0.401721 0.389410 0.038 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 Br03 2.9740(13) . ?
Pb01 Br05 3.0305(14) . ?
Pb01 Br06 2.9529(14) . ?
Pb01 Br07 3.1574(14) 1_545 ?
Pb01 Br08 3.0141(13) . ?
Pb01 Br09 2.9823(14) . ?
Pb02 Br04 2.8137(13) . ?
Pb02 Br05 2.9609(14) . ?
Pb02 Br06 3.0809(13) 1_455 ?
Pb02 Br07 3.0058(13) . ?
Pb02 Br08 3.2135(13) 3 ?
Pb02 Br09 3.0981(14) 1_465 ?
Br0A C00G 1.947(13) . ?
Br0B C00M 1.970(17) . ?
N00C H00A 0.9100 . ?
N00C H00B 0.9100 . ?
N00C H00C 0.9100 . ?
N00C C00K 1.514(16) . ?
C00D H00H 0.9800 . ?
C00D H00I 0.9800 . ?
C00D H00J 0.9800 . ?
C00D C00J 1.513(18) . ?
N00E H00T 0.9100 . ?
N00E H00U 0.9100 . ?
N00E H00V 0.9100 . ?
N00E C1 1.509(16) . ?
N00F H00L 0.9100 . ?
N00F H00M 0.9100 . ?
N00F H00N 0.9100 . ?
N00F C00J 1.506(15) . ?
C00G H00D 0.9900 . ?
C00G H00E 0.9900 . ?
C00G C00I 1.513(17) . ?
C00H H00W 0.9800 . ?
C00H H00X 0.9800 . ?
C00H H00Y 0.9800 . ?
C00H C1 1.506(19) . ?
C00I H00F 0.9900 . ?
C00I H00G 0.9900 . ?
C00I C00K 1.540(17) . ?
C00J H00O 1.0000 . ?
C00J C00L 1.519(19) . ?
C00K H00K 1.0000 . ?
C00K C2 1.50(2) . ?
C00L H00P 0.9900 . ?
C00L H00Q 0.9900 . ?
C00L C00M 1.501(18) . ?
C00M H00R 0.9900 . ?
C00M H00S 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

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
Br03 Pb01 Br05 83.92(4) . . ?
Br03 Pb01 Br07 98.43(4) . 1_545 ?
Br03 Pb01 Br08 172.85(4) . . ?
Br03 Pb01 Br09 91.12(4) . . ?
Br05 Pb01 Br07 98.57(4) . 1_545 ?
Br06 Pb01 Br03 86.97(4) . . ?
Br06 Pb01 Br05 87.79(4) . . ?
Br06 Pb01 Br07 172.03(4) . 1_545 ?
Br06 Pb01 Br08 85.88(4) . . ?
Br06 Pb01 Br09 91.89(4) . . ?
Br08 Pb01 Br05 95.76(4) . . ?
Br08 Pb01 Br07 88.69(4) . 1_545 ?
Br09 Pb01 Br05 175.04(4) . . ?
Br09 Pb01 Br07 82.19(4) . 1_545 ?
Br09 Pb01 Br08 89.15(4) . . ?
Br04 Pb02 Br05 85.91(4) . . ?
Br04 Pb02 Br06 83.04(4) . 1_455 ?
Br04 Pb02 Br07 96.13(4) . . ?
Br04 Pb02 Br08 159.21(4) . 3 ?
Br04 Pb02 Br09 83.98(4) . 1_465 ?
Br05 Pb02 Br06 87.63(4) . 1_455 ?
Br05 Pb02 Br07 86.78(4) . . ?
Br05 Pb02 Br08 97.60(4) . 3 ?
Br05 Pb02 Br09 169.31(4) . 1_465 ?
Br06 Pb02 Br08 76.68(4) 1_455 3 ?
Br06 Pb02 Br09 94.57(4) 1_455 1_465 ?
Br07 Pb02 Br06 174.39(4) . 1_455 ?
Br07 Pb02 Br08 104.50(4) . 3 ?
Br07 Pb02 Br09 90.85(4) . 1_465 ?
Br09 Pb02 Br08 93.09(4) 1_465 3 ?
Pb02 Br05 Pb01 162.39(5) . . ?
Pb01 Br06 Pb02 160.11(5) . 1_655 ?
Pb02 Br07 Pb01 152.27(5) . 1_565 ?
Pb01 Br08 Pb02 169.18(5) . 3_545 ?
Pb01 Br09 Pb02 162.03(6) . 1_645 ?
H00A N00C H00B 109.5 . . ?
H00A N00C H00C 109.5 . . ?
H00B N00C H00C 109.5 . . ?
C00K N00C H00A 109.5 . . ?
C00K N00C H00B 109.5 . . ?
C00K N00C H00C 109.5 . . ?
H00H C00D H00I 109.5 . . ?
H00H C00D H00J 109.5 . . ?
H00I C00D H00J 109.5 . . ?
C00J C00D H00H 109.5 . . ?
C00J C00D H00I 109.5 . . ?
C00J C00D H00J 109.5 . . ?
H00T N00E H00U 109.5 . . ?
H00T N00E H00V 109.5 . . ?
H00U N00E H00V 109.5 . . ?
C1 N00E H00T 109.5 . . ?
C1 N00E H00U 109.5 . . ?
C1 N00E H00V 109.5 . . ?
H00L N00F H00M 109.5 . . ?
H00L N00F H00N 109.5 . . ?
H00M N00F H00N 109.5 . . ?
C00J N00F H00L 109.5 . . ?
C00J N00F H00M 109.5 . . ?
C00J N00F H00N 109.5 . . ?
Br0A C00G H00D 109.4 . . ?
Br0A C00G H00E 109.4 . . ?
H00D C00G H00E 108.0 . . ?
C00I C00G Br0A 111.2(9) . . ?
C00I C00G H00D 109.4 . . ?
C00I C00G H00E 109.4 . . ?
H00W C00H H00X 109.5 . . ?
H00W C00H H00Y 109.5 . . ?
H00X C00H H00Y 109.5 . . ?
C1 C00H H00W 109.5 . . ?
C1 C00H H00X 109.5 . . ?
C1 C00H H00Y 109.5 . . ?
C00G C00I H00F 109.6 . . ?
C00G C00I H00G 109.6 . . ?
C00G C00I C00K 110.1(11) . . ?
H00F C00I H00G 108.2 . . ?
C00K C00I H00F 109.6 . . ?
C00K C00I H00G 109.6 . . ?
C00D C00J N00F 108.0(10) . . ?
C00D C00J H00O 108.4 . . ?
N00F C00J H00O 108.4 . . ?
C00L C00J C00D 115.3(11) . . ?
C00L C00J N00F 108.1(10) . . ?
C00L C00J H00O 108.4 . . ?
N00C C00K C00I 107.8(10) . . ?
N00C C00K H00K 108.5 . . ?
C00I C00K H00K 108.5 . . ?
C2 C00K N00C 108.8(12) . . ?
C2 C00K C00I 114.6(11) . . ?
C2 C00K H00K 108.5 . . ?
C00J C00L H00P 108.9 . . ?
C00J C00L H00Q 108.9 . . ?
H00P C00L H00Q 107.7 . . ?
C00M C00L C00J 113.4(12) . . ?
C00M C00L H00P 108.9 . . ?
C00M C00L H00Q 108.9 . . ?
Br0B C00M H00R 109.5 . . ?
Br0B C00M H00S 109.5 . . ?
C00L C00M Br0B 110.9(11) . . ?
C00L C00M H00R 109.5 . . ?
C00L C00M H00S 109.5 . . ?
H00R C00M H00S 108.0 . . ?
N00E C1 C00H 110.8(11) . . ?
N00E C1 H1A 109.5 . . ?
N00E C1 H1B 109.5 . . ?
C00H C1 H1A 109.5 . . ?
C00H C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C00K C2 H2A 109.5 . . ?
C00K C2 H2B 109.5 . . ?
C00K C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br0A C00G C00I C00K 177.0(9) . . . . ?
C00D C00J C00L C00M 64.5(15) . . . . ?
N00F C00J C00L C00M -174.6(12) . . . . ?
C00G C00I C00K N00C -173.8(11) . . . . ?
C00G C00I C00K C2 64.9(16) . . . . ?
C00J C00L C00M Br0B 67.8(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ov_sea2l_auto
_database_code_depnum_ccdc_archive 'CCDC 2520920'
loop_
_audit_author_name
_audit_author_address
'luo wan'
;fjirsm
China
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;
_audit_creation_date             2025-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7221)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Br7 Pb2, 2(C4 H11 Br N), C2 H8 N'
_chemical_formula_sum            'C10 H30 Br9 N3 Pb2'
_chemical_formula_weight         1325.94
_chemical_absolute_configuration ?
_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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.40870(10)
_cell_length_b                   8.59910(10)
_cell_length_c                   40.7961(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2949.85(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25313
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.2470
_cell_measurement_theta_min      2.1700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    36.237
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.986
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            53371
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.588
_diffrn_reflns_theta_min         2.166
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4872
_reflns_number_total             5207
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.338
_refine_diff_density_min         -2.003
_refine_diff_density_rms         0.337
_refine_ls_abs_structure_details 
;
 Flack x determined using 1985 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.036(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         5207
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.039
_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)+(0.0922P)²+26.5082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1510
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Br1-C1
 1.93 with sigma of 0.02
 C2-C1 = C2-C00G = C24-C00G = N00D-C00G
 1.5 with sigma of 0.02
 C4-C3 = N1-C4
 1.5 with sigma of 0.02
 C4-C3
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C00G \\sim C24: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C1) \\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
4.a Ternary CH refined with riding coordinates:
 C00G(H00k), C14(H14)
4.b Secondary CH2 refined with riding coordinates:
 C00E(H00d,H00e), C00F(H00f,H00g), C2(H2a,H2b), C1(H1a,H1b), C4(H4a,H4b)
4.c Idealised Me refined as rotating group:
 N00C(H00a,H00b,H00c), N00D(H00h,H00i,H00j), C22(H22a,H22b,H22c), C24(H24a,
 H24b,H24c), N1(H1c,H1d,H1e), C3(H3a,H3b,H3c)
;
_atom_sites_solution_hydrogens   geom
_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
Pb01 Pb 0.26019(8) 0.91778(7) 0.32754(2) 0.0360(2) Uani 1 1 d . . . . .
Pb02 Pb -0.23662(8) 0.42128(8) 0.32570(2) 0.0386(2) Uani 1 1 d . . . . .
Br03 Br 0.3027(3) 0.8517(2) 0.39739(5) 0.0627(6) Uani 1 1 d . . . . .
Br04 Br 0.4866(3) 0.6498(3) 0.31719(6) 0.0628(6) Uani 1 1 d . . . . .
Br05 Br -0.3038(3) 0.4606(3) 0.39281(5) 0.0642(6) Uani 1 1 d . . . . .
Br06 Br 0.5268(3) 1.1488(3) 0.33144(8) 0.0702(7) Uani 1 1 d . . . . .
Br07 Br 0.2705(4) 0.9453(3) 0.25294(5) 0.0720(7) Uani 1 1 d . . . . .
Br08 Br 0.0471(3) 0.2067(3) 0.33718(8) 0.0798(8) Uani 1 1 d . . . . .
Br09 Br -0.0166(3) 0.6909(3) 0.33211(8) 0.0735(8) Uani 1 1 d . . . . .
Br00 Br 0.4734(7) 0.2837(7) 0.48186(10) 0.160(2) Uani 1 1 d . . . . .
Br1 Br -0.2112(13) 0.7089(10) 0.5044(2) 0.280(6) Uani 1 1 d D . . . .
N00C N 0.289(2) 0.466(2) 0.3825(4) 0.058(4) Uani 1 1 d . . . . .
H00A H 0.2244 0.4060 0.3709 0.070 Uiso 1 1 calc R U . . .
H00B H 0.3893 0.4499 0.3761 0.070 Uiso 1 1 calc R U . . .
H00C H 0.2641 0.5653 0.3795 0.070 Uiso 1 1 calc R U . . .
N00D N -0.290(3) 0.858(3) 0.3858(5) 0.086(7) Uani 1 1 d D . . . .
H00H H -0.3798 0.9119 0.3873 0.103 Uiso 1 1 calc R U . . .
H00I H -0.3119 0.7566 0.3858 0.103 Uiso 1 1 calc R U . . .
H00J H -0.2399 0.8828 0.3673 0.103 Uiso 1 1 calc R U . . .
C00E C 0.305(3) 0.254(2) 0.4215(5) 0.065(6) Uani 1 1 d . . . . .
H00D H 0.2222 0.1989 0.4095 0.077 Uiso 1 1 calc R U . . .
H00E H 0.4051 0.2306 0.4109 0.077 Uiso 1 1 calc R U . . .
C00F C 0.310(4) 0.191(3) 0.4555(6) 0.095(9) Uani 1 1 d . . . . .
H00F H 0.3275 0.0797 0.4545 0.114 Uiso 1 1 calc R U . . .
H00G H 0.2079 0.2086 0.4659 0.114 Uiso 1 1 calc R U . . .
C00G C -0.186(5) 0.895(4) 0.4141(8) 0.130(9) Uani 1 1 d D U . . .
H00K H -0.0796 0.8520 0.4109 0.156 Uiso 1 1 calc R U . . .
C14 C 0.274(3) 0.426(2) 0.4182(5) 0.054(5) Uani 1 1 d . . . . .
H14 H 0.3532 0.4841 0.4308 0.065 Uiso 1 1 calc R U . . .
C22 C 0.108(3) 0.469(3) 0.4298(7) 0.077(7) Uani 1 1 d . . . . .
H22A H 0.0769 0.5657 0.4199 0.115 Uiso 1 1 calc R U . . .
H22B H 0.1085 0.4800 0.4532 0.115 Uiso 1 1 calc R U . . .
H22C H 0.0349 0.3889 0.4235 0.115 Uiso 1 1 calc R U . . .
C24 C -0.180(6) 1.067(4) 0.4169(10) 0.141(12) Uani 1 1 d D U . . .
H24A H -0.0817 1.0968 0.4271 0.211 Uiso 1 1 calc R U . . .
H24B H -0.2675 1.1026 0.4300 0.211 Uiso 1 1 calc R U . . .
H24C H -0.1861 1.1121 0.3955 0.211 Uiso 1 1 calc R U . . .
C2 C -0.261(5) 0.828(6) 0.4449(9) 0.147(9) Uani 1 1 d D U . . .
H2A H -0.3586 0.8830 0.4502 0.177 Uiso 1 1 calc R U . . .
H2B H -0.2847 0.7189 0.4421 0.177 Uiso 1 1 calc R U . . .
C1 C -0.139(5) 0.851(5) 0.4714(9) 0.161(11) Uani 1 1 d D U . . .
H1A H -0.1396 0.9576 0.4794 0.193 Uiso 1 1 calc R U . . .
H1B H -0.0334 0.8250 0.4638 0.193 Uiso 1 1 calc R U . . .
N1 N 0.348(3) 1.329(3) 0.2614(8) 0.103(9) Uani 1 1 d D . . . .
H1C H 0.3929 1.2615 0.2476 0.124 Uiso 1 1 calc R U . . .
H1D H 0.3396 1.2857 0.2811 0.124 Uiso 1 1 calc R U . . .
H1E H 0.4087 1.4137 0.2627 0.124 Uiso 1 1 calc R U . . .
C3 C 0.191(6) 1.542(5) 0.2448(12) 0.17(2) Uani 1 1 d D . . . .
H3A H 0.2461 1.5667 0.2249 0.251 Uiso 1 1 calc R U . . .
H3B H 0.2450 1.5888 0.2630 0.251 Uiso 1 1 calc R U . . .
H3C H 0.0841 1.5800 0.2437 0.251 Uiso 1 1 calc R U . . .
C4 C 0.188(4) 1.372(5) 0.2492(14) 0.18(2) Uani 1 1 d D U . . .
H4A H 0.1664 1.3206 0.2285 0.217 Uiso 1 1 calc R U . . .
H4B H 0.1074 1.3426 0.2649 0.217 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 Br03 2.928(2) . ?
Pb01 Br04 3.019(2) . ?
Pb01 Br06 3.000(2) . ?
Pb01 Br07 3.054(2) . ?
Pb01 Br08 3.089(2) 1_565 ?
Pb01 Br09 3.043(2) . ?
Pb02 Br04 3.066(2) 1_455 ?
Pb02 Br05 2.816(2) . ?
Pb02 Br06 3.083(2) 1_445 ?
Pb02 Br07 3.228(2) 3_545 ?
Pb02 Br08 3.052(2) . ?
Pb02 Br09 2.977(2) . ?
Br04 Pb02 3.066(2) 1_655 ?
Br06 Pb02 3.083(2) 1_665 ?
Br07 Pb02 3.228(2) 3 ?
Br08 Pb01 3.089(2) 1_545 ?
Br00 C00F 1.92(3) . ?
Br1 C1 1.92(2) . ?
N00C H00A 0.8900 . ?
N00C H00B 0.8900 . ?
N00C H00C 0.8900 . ?
N00C C14 1.50(2) . ?
N00D H00H 0.8900 . ?
N00D H00I 0.8900 . ?
N00D H00J 0.8900 . ?
N00D C00G 1.48(2) . ?
C00E H00D 0.9700 . ?
C00E H00E 0.9700 . ?
C00E C00F 1.49(3) . ?
C00E C14 1.51(3) . ?
C00F H00F 0.9700 . ?
C00F H00G 0.9700 . ?
C00G H00K 0.9800 . ?
C00G C24 1.48(2) . ?
C00G C2 1.52(2) . ?
C14 H14 0.9800 . ?
C14 C22 1.52(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.50(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
N1 C4 1.48(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C4 1.468(19) . ?
C4 H4A 0.9700 . ?
C4 H4B 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
Br03 Pb01 Br04 84.89(7) . . ?
Br03 Pb01 Br06 89.18(8) . . ?
Br03 Pb01 Br07 169.00(8) . . ?
Br03 Pb01 Br08 95.91(8) . 1_565 ?
Br03 Pb01 Br09 84.79(8) . . ?
Br04 Pb01 Br07 84.37(7) . . ?
Br04 Pb01 Br08 176.21(9) . 1_565 ?
Br04 Pb01 Br09 90.08(8) . . ?
Br06 Pb01 Br04 92.38(8) . . ?
Br06 Pb01 Br07 88.86(8) . . ?
Br06 Pb01 Br08 83.93(9) . 1_565 ?
Br06 Pb01 Br09 173.26(10) . . ?
Br07 Pb01 Br08 94.65(8) . 1_565 ?
Br09 Pb01 Br07 97.63(9) . . ?
Br09 Pb01 Br08 93.68(8) . 1_565 ?
Br04 Pb02 Br06 90.34(8) 1_455 1_445 ?
Br04 Pb02 Br07 77.24(7) 1_455 3_545 ?
Br05 Pb02 Br04 83.16(7) . 1_455 ?
Br05 Pb02 Br06 83.58(8) . 1_445 ?
Br05 Pb02 Br07 160.23(8) . 3_545 ?
Br05 Pb02 Br08 94.60(8) . . ?
Br05 Pb02 Br09 86.89(8) . . ?
Br06 Pb02 Br07 93.85(8) 1_445 3_545 ?
Br08 Pb02 Br04 176.64(7) . 1_455 ?
Br08 Pb02 Br06 91.90(9) . 1_445 ?
Br08 Pb02 Br07 105.09(8) . 3_545 ?
Br09 Pb02 Br04 89.01(8) . 1_455 ?
Br09 Pb02 Br06 170.45(10) . 1_445 ?
Br09 Pb02 Br07 95.29(8) . 3_545 ?
Br09 Pb02 Br08 88.38(9) . . ?
Pb01 Br04 Pb02 162.21(10) . 1_655 ?
Pb01 Br06 Pb02 169.01(11) . 1_665 ?
Pb01 Br07 Pb02 169.46(11) . 3 ?
Pb02 Br08 Pb01 156.97(10) . 1_545 ?
Pb02 Br09 Pb01 165.72(11) . . ?
H00A N00C H00B 109.5 . . ?
H00A N00C H00C 109.5 . . ?
H00B N00C H00C 109.5 . . ?
C14 N00C H00A 109.5 . . ?
C14 N00C H00B 109.5 . . ?
C14 N00C H00C 109.5 . . ?
H00H N00D H00I 109.5 . . ?
H00H N00D H00J 109.5 . . ?
H00I N00D H00J 109.5 . . ?
C00G N00D H00H 109.5 . . ?
C00G N00D H00I 109.5 . . ?
C00G N00D H00J 109.5 . . ?
H00D C00E H00E 107.4 . . ?
C00F C00E H00D 108.2 . . ?
C00F C00E H00E 108.2 . . ?
C00F C00E C14 116(2) . . ?
C14 C00E H00D 108.2 . . ?
C14 C00E H00E 108.2 . . ?
Br00 C00F H00F 108.9 . . ?
Br00 C00F H00G 108.9 . . ?
C00E C00F Br00 113(2) . . ?
C00E C00F H00F 108.9 . . ?
C00E C00F H00G 108.9 . . ?
H00F C00F H00G 107.8 . . ?
N00D C00G H00K 110.5 . . ?
N00D C00G C24 107(3) . . ?
N00D C00G C2 109(3) . . ?
C24 C00G H00K 110.5 . . ?
C24 C00G C2 109(4) . . ?
C2 C00G H00K 110.5 . . ?
N00C C14 C00E 107.1(16) . . ?
N00C C14 H14 109.6 . . ?
N00C C14 C22 109.1(18) . . ?
C00E C14 H14 109.6 . . ?
C00E C14 C22 112(2) . . ?
C22 C14 H14 109.6 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C00G C24 H24A 109.5 . . ?
C00G C24 H24B 109.5 . . ?
C00G C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C00G C2 H2A 110.7 . . ?
C00G C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C1 C2 C00G 105(3) . . ?
C1 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
Br1 C1 H1A 111.4 . . ?
Br1 C1 H1B 111.4 . . ?
C2 C1 Br1 102(2) . . ?
C2 C1 H1A 111.4 . . ?
C2 C1 H1B 111.4 . . ?
H1A C1 H1B 109.2 . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C4 N1 H1C 109.5 . . ?
C4 N1 H1D 109.5 . . ?
C4 N1 H1E 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
N1 C4 H4A 110.5 . . ?
N1 C4 H4B 110.5 . . ?
C3 C4 N1 106(3) . . ?
C3 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?

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
N00D C00G C2 C1 172(4) . . . . ?
C00F C00E C14 N00C 174(2) . . . . ?
C00F C00E C14 C22 -66(3) . . . . ?
C00G C2 C1 Br1 -162(3) . . . . ?
C14 C00E C00F Br00 -60(3) . . . . ?
C24 C00G C2 C1 -71(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lw_qj_0309
_database_code_depnum_ccdc_archive 'CCDC 2469438'
loop_
_audit_author_name
_audit_author_address
'Kate L'
;Fujian Institiute of Research on the Structure of  Matter
China
;
_audit_update_record             
;
2025-07-02 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;
_audit_creation_date             2025-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7221)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        (S-sBrBA)2EA2Pb3Br10
_chemical_formula_moiety         'Br10 Pb3, 2(C4 H11 Br N), 2(C2 H8 N)'
_chemical_formula_sum            'C12 H0.25 Br12 N4 Pb3'
_chemical_formula_weight         1780.90
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H38 N4 Pb3 Br12'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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           4
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.30260(10)
_cell_length_b                   8.46770(10)
_cell_length_c                   52.7342(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.071(2)
_cell_angle_gamma                90
_cell_volume                     3707.42(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25146
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      31.5250
_cell_measurement_theta_min      2.3100
_shelx_estimated_absorpt_T_max   0.318
_shelx_estimated_absorpt_T_min   0.121
_exptl_absorpt_coefficient_mu    26.532
_exptl_absorpt_correction_T_max  0.258
_exptl_absorpt_correction_T_min  0.075
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3065
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 2 0.0659
1 0 -2 0.0493
0 0 1 0.0242
0 0 -1 0.0323
-2 -1 2 0.0591
2 1 -2 0.0612
0 2 1 0.0650
0 -2 -1 0.0555
-1 2 -2 0.0631
1 -2 2 0.0707
-1 -1 -2 0.0553
1 1 2 0.0706

_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.056
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
-0.9993 0.0028 1.9980 -0.0332 -0.0218 0.0802
0.9993 -0.0028 -1.9980 0.0332 0.0218 -0.0802
-0.0000 0.0000 0.9983 0.0048 0.0089 0.0089
0.0000 -0.0000 -0.9983 -0.0048 -0.0089 -0.0089
-2.0011 -0.9930 1.9998 -0.0098 -0.1107 0.1565
2.0011 0.9930 -1.9998 0.0098 0.1107 -0.1565
0.0050 1.9970 0.9975 -0.1274 0.1076 -0.0190
-0.0050 -1.9970 -0.9975 0.1274 -0.1076 0.0190
-0.9943 1.9997 -1.9960 -0.1844 0.0414 0.0169
0.9943 -1.9997 1.9960 0.1844 -0.0414 -0.0169
-1.0017 -0.9958 -1.9948 0.0139 -0.1067 0.0586
1.0017 0.9958 1.9948 -0.0139 0.1067 -0.0586

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            37739
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.931
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -145.00 -85.15   0.35    2.21    --  -23.61 -65.00 174.00  171
  2  ω    -44.00  57.15   0.35    2.21    --  -23.61 -65.00 174.00  289
  3  ω    -46.00  29.25   0.35    2.21    --   23.77 -65.00 174.00  215
  4  ω     33.00  67.30   0.35    2.21    --   23.77 -65.00 174.00   98
  5  ω    -97.00 -59.90   0.35    2.21    --   23.77 -65.00 174.00  106
  6  ω    -45.00 -19.80   0.35    1.43    --  -47.22  65.00 -50.00   72
  7  ω      8.00  76.25   0.35    1.43    --   47.37 -65.00 174.00  195
  8  ω    -68.00 -19.70   0.35    1.43    --   47.37 -65.00 174.00  138
  9  ω   -118.00 -83.00   0.35    3.48    --    0.08-178.00-150.00  100
 10  ω    -49.00 -22.75   0.35    3.48    --    0.08 -65.00 174.00   75
 11  ω    -97.00 -72.50   0.35    3.48    --    0.08 -65.00 174.00   70
 12  ω    -57.00 -31.80   0.35    3.48    --    0.08  65.00 -50.00   72
 13  ω      3.00  35.20   0.35    3.48    --    0.08  65.00 -50.00   92
 14  ω    -22.00  28.05   0.35    2.21    --  -23.61  19.00  90.00  143
 15  ω   -143.00-109.05   0.35    2.21    --  -23.61 -99.00 -60.00   97
 16  ω      0.00  56.00   0.35    2.21    --  -23.61  38.00  90.00  160
 17  ω     25.00  56.15   0.35    2.21    --  -23.61 -99.00   0.00   89
 18  ω   -134.00-106.70   0.35    2.21    --  -23.61 -99.00 -30.00   78
 19  ω    -42.00  -7.70   0.35    2.21    --  -23.61  38.00  90.00   98
 20  ω    -24.00  53.00   0.35    2.21    --  -23.61  19.00 150.00  220
 21  ω   -143.00 -97.15   0.35    2.21    --  -23.61 -99.00-150.00  131
 22  ω     -6.00  21.30   0.35    2.21    --  -23.61 -99.00   0.00   78
 23  ω   -171.00 -81.75   0.35    1.43    --  -47.22 -92.00 -60.00  255
 24  ω    -36.00  28.05   0.35    1.43    --  -47.22 -92.00 -60.00  183
 25  ω    -20.00  33.20   0.35    1.43    --  -47.22  12.00 -60.00  152
 26  ω    -28.00  34.30   0.35    1.43    --  -47.22  25.00 -60.00  178
 27  ω    -20.00  22.35   0.35    1.43    --  -47.22  12.00 150.00  121
 28  ω     -2.10  35.00   0.35    1.43    --  -47.22  38.00  60.00  106
 29  ω   -171.00 -97.85   0.35    1.43    --  -47.22 -92.00-150.00  209
 30  ω    -10.00  16.25   0.35    1.43    --  -47.22  12.00 -90.00   75
 31  ω    -40.00  11.10   0.35    1.43    --  -47.22  38.00  90.00  146
 32  ω      2.00  34.20   0.35    1.43    --  -47.22 -92.00-180.00   92
 33  ω    -22.00  33.30   0.35    1.43    --  -47.22  12.00-120.00  158
 34  ω   -158.00   7.90   0.35    1.43    --  -47.22 -65.00 174.00  474
 35  ω    -27.00   1.00   0.35    1.43    --  -47.22  25.00 -90.00   80
 36  ω    -29.00   4.25   0.35    1.43    --  -47.22  25.00  60.00   95
 37  ω    -35.00  -5.95   0.35    1.43    --  -47.22  38.00  60.00   83
 38  ω     23.00  54.50   0.35    1.43    --   47.37-111.00  60.00   90
 39  ω     -1.00  31.20   0.35    1.43    --   47.37 -25.00  60.00   92
 40  ω    -41.00 -14.75   0.35    1.43    --   47.37 -25.00  60.00   75
 41  ω     51.00 119.25   0.35    1.43    --   47.37 178.00  90.00  195
 42  ω    -42.00  -4.90   0.35    1.43    --   47.37 111.00 -60.00  106
 43  ω    -62.00 -21.75   0.35    1.43    --   47.37 111.00 -90.00  115
 44  ω    -72.00  31.25   0.35    1.43    --   47.37 -25.00 120.00  295
 45  ω     57.00 101.80   0.35    1.43    --   47.37-111.00 120.00  128
 46  ω    -73.00 -47.45   0.35    1.43    --   47.37 111.00  90.00   73
 47  ω     10.00  40.10   0.35    1.43    --   47.37-111.00 120.00   86
 48  ω    -54.00 -27.75   0.35    1.43    --   47.37 111.00 120.00   75
 49  ω     59.00  99.95   0.35    1.43    --   47.37-111.00  60.00  117
 50  ω     26.00  50.85   0.35    1.43    --   47.37  65.00 -50.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0425699000
_diffrn_orient_matrix_UB_12      -0.0662787000
_diffrn_orient_matrix_UB_13      0.0047645000
_diffrn_orient_matrix_UB_21      0.0397216000
_diffrn_orient_matrix_UB_22      0.0493427000
_diffrn_orient_matrix_UB_23      0.0088985000
_diffrn_orient_matrix_UB_31      -0.0625086000
_diffrn_orient_matrix_UB_32      -0.0137737000
_diffrn_orient_matrix_UB_33      0.0088881000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                11057
_reflns_number_total             12912
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.816
_refine_diff_density_min         -2.305
_refine_diff_density_rms         0.393
_refine_ls_abs_structure_details 
;
 Flack x determined using 4310 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         12912
_refine_ls_number_restraints     420
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.036
_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)+(0.0417P)²+101.9408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1156
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C19A-C20A = N6-C20A
 1.5 with sigma of 0.02
 C7-C21 = N22-C21 = C18-C17 = N5-C17 = N6-C20A = C19A-C20A = C8-C23 = N24-C23
 1.45 with sigma of 0.02
 N5-C18
 2.5 with sigma of 0.04
 N22-C7
 2.5 with sigma of 0.04
 N6-C19A
 2.5 with sigma of 0.04
 N24-C8
 2.5 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C16 \\sim C20 \\sim C19 \\sim C5 \\sim C22 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C4 \\sim C13 \\sim C14 \\sim C15 \\sim C17
\\sim C18 \\sim C7 \\sim C21 \\sim C8 \\sim C23 \\sim C19A \\sim C20A \\sim N1
\\sim N2 \\sim N3 \\sim N16 \\sim N5 \\sim N6 \\sim N22 \\sim N24: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C16) \\sim
Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N16) \\sim Ueq,
Uanis(N5) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N22) \\sim Ueq, Uanis(N24)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Same fragment restrains
{Br23, N3, C9, C10, C11, C12} sigma for 1-2: 0.001, 1-3: 0.001
{Br24, C4, C13, C14, C15, N16} sigma for 1-2: 0.001, 1-3: 0.001
{Br22, N2, C20, C19, C5, C22} sigma for 1-2: 0.001, 1-3: 0.001
as in
{Br21, N1, C1, C2, C3, C16}
{C7, C21, N22} sigma for 1-2: 0.001, 1-3: 0.001
{C8, C23, N24} sigma for 1-2: 0.001, 1-3: 0.001
as in
{N5, C17, C18}
4.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C11(H11), C15(H15)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2A,H2B), C20(H20A,H20B), C19(H19A,H19B), C9(H9A,H9B),
 C10(H10A,H10B), C13(H13A,H13B), C14(H14A,H14B), C17(H17A,H17B), C21(H21A,H21B),
  C23(H23A,H23B), C20A(H20C,H20D)
4.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C16(H16A,H16B,H16C), N2(H2C,H2D,H2E), C22(H22A,H22B,H22C),
 N3(H3A,H3B,H3C), C12(H12A,H12B,H12C), C4(H4A,H4B,H4C), N16(H16D,H16E,H16F),
 N5(H5A,H5B,H5C), C18(H18A,H18B,H18C), N6(H6A,H6B,H6C), C7(H7A,H7B,H7C),
 N22(H22D,H22E,H22F), C8(H8A,H8B,H8C), N24(H24A,H24B,H24C), C19A(H19C,H19D,H19E)
;
_atom_sites_solution_hydrogens   geom
_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
Pb1 Pb 0.35713(11) -0.2433(5) 0.13168(2) 0.0157(2) Uani 1 1 d . . . . .
Pb2 Pb -0.13436(10) 0.2566(5) 0.13399(2) 0.0159(2) Uani 1 1 d . . . . .
Pb3 Pb -0.12314(11) 0.2619(5) 0.25043(2) 0.0189(2) Uani 1 1 d . . . . .
Pb4 Pb 0.37672(11) 0.7356(5) 0.24969(2) 0.0190(2) Uani 1 1 d . . . . .
Pb5 Pb 0.36535(10) 0.7408(5) 0.36616(2) 0.0161(2) Uani 1 1 d . . . . .
Pb6 Pb 0.85729(11) 1.2406(5) 0.36842(2) 0.0158(2) Uani 1 1 d . . . . .
Br1 Br 0.5963(3) -0.5113(6) 0.12031(5) 0.0237(6) Uani 1 1 d . . . . .
Br2 Br 0.0826(3) -0.4517(6) 0.12159(5) 0.0280(7) Uani 1 1 d . . . . .
Br3 Br 0.3790(4) -0.1715(6) 0.07975(5) 0.0275(6) Uani 1 1 d . . . . .
Br4 Br 0.1339(3) 0.0228(6) 0.14239(5) 0.0263(7) Uani 1 1 d . . . . .
Br5 Br -0.0684(3) 0.1801(6) 0.08272(5) 0.0221(6) Uani 1 1 d . . . . .
Br6 Br -0.3772(3) 0.0114(6) 0.13434(5) 0.0249(6) Uani 1 1 d . . . . .
Br7 Br -0.1561(4) 0.2297(7) 0.19411(5) 0.0432(9) Uani 1 1 d . . . . .
Br8 Br -0.3171(3) -0.0451(6) 0.25039(5) 0.0206(6) Uani 1 1 d . . . . .
Br9 Br -0.1406(4) 0.2352(7) 0.30625(5) 0.0413(8) Uani 1 1 d . . . . .
Br10 Br -0.4382(3) 0.4221(6) 0.25003(5) 0.0213(6) Uani 1 1 d . . . . .
Br11 Br 0.0617(3) 0.5750(6) 0.25009(5) 0.0212(6) Uani 1 1 d . . . . .
Br12 Br 0.3588(4) 0.7633(7) 0.19378(5) 0.0393(8) Uani 1 1 d . . . . .
Br13 Br 0.1826(3) 1.0415(6) 0.24973(5) 0.0205(6) Uani 1 1 d . . . . .
Br14 Br 0.3438(4) 0.7683(7) 0.30600(5) 0.0431(9) Uani 1 1 d . . . . .
Br15 Br 0.4312(3) 0.8176(6) 0.41750(5) 0.0232(6) Uani 1 1 d . . . . .
Br16 Br 0.1223(3) 0.9864(6) 0.36587(5) 0.0252(6) Uani 1 1 d . . . . .
Br17 Br 0.6333(3) 0.9744(6) 0.35777(6) 0.0289(7) Uani 1 1 d . . . . .
Br18 Br 0.8781(4) 1.1690(6) 0.42031(5) 0.0305(7) Uani 1 1 d . . . . .
Br19 Br 0.5828(4) 1.4496(6) 0.37840(5) 0.0295(7) Uani 1 1 d . . . . .
Br20 Br 1.0965(3) 1.5085(6) 0.37978(5) 0.0242(6) Uani 1 1 d . . . . .
Br21 Br 0.1058(4) 0.8850(8) 0.01487(7) 0.0629(12) Uani 1 1 d D . . . .
N1 N -0.188(3) 0.797(2) 0.0867(2) 0.029(3) Uani 1 1 d D U . . .
H1A H -0.296701 0.809658 0.085799 0.035 Uiso 1 1 calc R U . . .
H1B H -0.141520 0.890729 0.091091 0.035 Uiso 1 1 calc R U . . .
H1C H -0.163895 0.723028 0.098607 0.035 Uiso 1 1 calc R U . . .
C1 C -0.1255(14) 0.840(2) 0.0156(2) 0.030(3) Uani 1 1 d D U . . .
H1D H -0.182163 0.912875 0.003973 0.036 Uiso 1 1 calc R U . . .
H1E H -0.144270 0.730620 0.009468 0.036 Uiso 1 1 calc R U . . .
C2 C -0.1928(15) 0.8565(17) 0.0415(2) 0.030(3) Uani 1 1 d D U . . .
H2A H -0.310737 0.840324 0.040601 0.036 Uiso 1 1 calc R U . . .
H2B H -0.174261 0.966348 0.047280 0.036 Uiso 1 1 calc R U . . .
C3 C -0.1253(19) 0.7454(16) 0.0615(2) 0.030(3) Uani 1 1 d D U . . .
H3 H -0.005101 0.753251 0.061547 0.036 Uiso 1 1 calc R U . . .
C16 C -0.173(3) 0.5757(14) 0.0566(3) 0.030(3) Uani 1 1 d D U . . .
H16A H -0.126548 0.507637 0.069714 0.045 Uiso 1 1 calc R U . . .
H16B H -0.134019 0.542927 0.039922 0.045 Uiso 1 1 calc R U . . .
H16C H -0.291135 0.566702 0.057052 0.045 Uiso 1 1 calc R U . . .
Br22 Br 0.4903(4) 0.1144(6) 0.00820(5) 0.0393(8) Uani 1 1 d D . . . .
N2 N 0.3300(19) 0.224(2) 0.0918(2) 0.024(3) Uani 1 1 d D U . . .
H2C H 0.332512 0.118972 0.095381 0.028 Uiso 1 1 calc R U . . .
H2D H 0.232223 0.264244 0.096155 0.028 Uiso 1 1 calc R U . . .
H2E H 0.408536 0.274292 0.100763 0.028 Uiso 1 1 calc R U . . .
C20 C 0.5909(18) 0.2578(19) 0.0327(2) 0.025(3) Uani 1 1 d D U . . .
H20A H 0.709399 0.246141 0.031830 0.029 Uiso 1 1 calc R U . . .
H20B H 0.563834 0.368167 0.028200 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5360(15) 0.225(2) 0.0590(2) 0.024(3) Uani 1 1 d D U . . .
H19A H 0.597215 0.294152 0.070691 0.029 Uiso 1 1 calc R U . . .
H19B H 0.564213 0.114467 0.063205 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3576(16) 0.2483(17) 0.0641(2) 0.024(3) Uani 1 1 d D U . . .
H5 H 0.295013 0.167462 0.054366 0.029 Uiso 1 1 calc R U . . .
C22 C 0.301(2) 0.4114(19) 0.0564(3) 0.025(3) Uani 1 1 d D U . . .
H22A H 0.190503 0.427614 0.062312 0.037 Uiso 1 1 calc R U . . .
H22B H 0.304765 0.421215 0.037915 0.037 Uiso 1 1 calc R U . . .
H22C H 0.371744 0.491031 0.064083 0.037 Uiso 1 1 calc R U . . .
Br23 Br -0.0095(4) 0.8827(6) 0.49188(6) 0.0409(8) Uani 1 1 d D . . . .
N3 N -0.1718(19) 0.776(2) 0.4084(2) 0.025(3) Uani 1 1 d D U . . .
H3A H -0.124060 0.697419 0.399309 0.030 Uiso 1 1 calc R U . . .
H3B H -0.129604 0.870576 0.403806 0.030 Uiso 1 1 calc R U . . .
H3C H -0.279643 0.775414 0.405379 0.030 Uiso 1 1 calc R U . . .
C9 C 0.0927(18) 0.742(2) 0.4673(2) 0.026(3) Uani 1 1 d D U . . .
H9A H 0.211023 0.755178 0.468072 0.031 Uiso 1 1 calc R U . . .
H9B H 0.067788 0.630609 0.471717 0.031 Uiso 1 1 calc R U . . .
C10 C 0.0363(16) 0.774(2) 0.4410(2) 0.026(3) Uani 1 1 d D U . . .
H10A H 0.097681 0.705433 0.429258 0.031 Uiso 1 1 calc R U . . .
H10B H 0.063063 0.884720 0.436795 0.031 Uiso 1 1 calc R U . . .
C11 C -0.1421(16) 0.7488(17) 0.4361(2) 0.026(3) Uani 1 1 d D U . . .
H11 H -0.205209 0.827610 0.446072 0.031 Uiso 1 1 calc R U . . .
C12 C -0.196(2) 0.5840(19) 0.4433(4) 0.026(3) Uani 1 1 d D U . . .
H12A H -0.304763 0.565276 0.436810 0.039 Uiso 1 1 calc R U . . .
H12B H -0.195655 0.573777 0.461811 0.039 Uiso 1 1 calc R U . . .
H12C H -0.121678 0.506428 0.435974 0.039 Uiso 1 1 calc R U . . .
Br24 Br 0.6057(4) 0.1125(8) 0.48511(7) 0.0664(12) Uani 1 1 d D . . . .
C4 C 0.322(3) 0.4183(15) 0.4442(4) 0.036(3) Uani 1 1 d D U . . .
H4A H 0.204549 0.423884 0.444658 0.053 Uiso 1 1 calc R U . . .
H4B H 0.363051 0.488810 0.430922 0.053 Uiso 1 1 calc R U . . .
H4C H 0.366141 0.450963 0.460651 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3759(15) 0.165(3) 0.4849(3) 0.035(3) Uani 1 1 d D U . . .
H13A H 0.318433 0.095269 0.496926 0.042 Uiso 1 1 calc R U . . .
H13B H 0.361530 0.275458 0.490692 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3045(15) 0.1470(17) 0.4592(2) 0.035(3) Uani 1 1 d D U . . .
H14A H 0.187421 0.167655 0.460421 0.042 Uiso 1 1 calc R U . . .
H14B H 0.318135 0.035801 0.453841 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3735(19) 0.2527(17) 0.4386(2) 0.035(3) Uani 1 1 d D U . . .
H15 H 0.493706 0.246543 0.439135 0.042 Uiso 1 1 calc R U . . .
N16 N 0.315(3) 0.205(2) 0.4125(2) 0.035(3) Uani 1 1 d D U . . .
H16D H 0.338943 0.282935 0.401233 0.041 Uiso 1 1 calc R U . . .
H16E H 0.206854 0.189553 0.412901 0.041 Uiso 1 1 calc R U . . .
H16F H 0.365054 0.114110 0.407741 0.041 Uiso 1 1 calc R U . . .
N5 N -0.033(3) 0.851(3) 0.2007(5) 0.063(6) Uani 1 1 d D U . . .
H5A H 0.059381 0.802932 0.195433 0.076 Uiso 1 1 calc R U . . .
H5B H -0.051431 0.826155 0.217224 0.076 Uiso 1 1 calc R U . . .
H5C H -0.022285 0.957404 0.199095 0.076 Uiso 1 1 calc R U . . .
C17 C -0.170(3) 0.796(2) 0.1849(6) 0.065(6) Uani 1 1 d D U . . .
H17A H -0.271922 0.842670 0.191040 0.078 Uiso 1 1 calc R U . . .
H17B H -0.154040 0.827330 0.167013 0.078 Uiso 1 1 calc R U . . .
C18 C -0.176(4) 0.627(2) 0.1870(7) 0.065(6) Uani 1 1 d D U . . .
H18A H -0.236345 0.583511 0.172645 0.098 Uiso 1 1 calc R U . . .
H18B H -0.228809 0.597681 0.202885 0.098 Uiso 1 1 calc R U . . .
H18C H -0.065870 0.584661 0.186839 0.098 Uiso 1 1 calc R U . . .
N6 N -0.044(3) 0.843(3) 0.2992(5) 0.050(5) Uani 1 1 d D U . . .
H6A H -0.043150 0.810423 0.282762 0.061 Uiso 1 1 calc R U . . .
H6B H 0.052733 0.885499 0.303296 0.061 Uiso 1 1 calc R U . . .
H6C H -0.123041 0.916387 0.301357 0.061 Uiso 1 1 calc R U . . .
C7 C 0.461(3) 0.153(3) 0.2010(5) 0.041(4) Uani 1 1 d D U . . .
H7A H 0.565777 0.110820 0.195707 0.062 Uiso 1 1 calc R U . . .
H7B H 0.379295 0.069457 0.199520 0.062 Uiso 1 1 calc R U . . .
H7C H 0.467358 0.188394 0.218616 0.062 Uiso 1 1 calc R U . . .
C21 C 0.416(2) 0.287(3) 0.1844(5) 0.043(4) Uani 1 1 d D U . . .
H21A H 0.485470 0.379736 0.188090 0.052 Uiso 1 1 calc R U . . .
H21B H 0.429414 0.258465 0.166357 0.052 Uiso 1 1 calc R U . . .
N22 N 0.251(2) 0.325(3) 0.1896(5) 0.045(4) Uani 1 1 d D U . . .
H22D H 0.219544 0.407411 0.179768 0.054 Uiso 1 1 calc R U . . .
H22E H 0.240046 0.350810 0.206249 0.054 Uiso 1 1 calc R U . . .
H22F H 0.188242 0.239169 0.186085 0.054 Uiso 1 1 calc R U . . .
C8 C 0.467(3) 0.148(3) 0.2989(5) 0.061(6) Uani 1 1 d D U . . .
H8A H 0.416021 0.168451 0.282486 0.091 Uiso 1 1 calc R U . . .
H8B H 0.432534 0.045183 0.305346 0.091 Uiso 1 1 calc R U . . .
H8C H 0.584626 0.148507 0.296873 0.091 Uiso 1 1 calc R U . . .
C23 C 0.420(3) 0.273(4) 0.3172(5) 0.062(6) Uani 1 1 d D U . . .
H23A H 0.435505 0.236131 0.334789 0.075 Uiso 1 1 calc R U . . .
H23B H 0.486697 0.369033 0.314587 0.075 Uiso 1 1 calc R U . . .
N24 N 0.254(2) 0.309(3) 0.3126(5) 0.063(6) Uani 1 1 d D U . . .
H24A H 0.242908 0.356439 0.297279 0.076 Uiso 1 1 calc R U . . .
H24B H 0.216682 0.374277 0.325002 0.076 Uiso 1 1 calc R U . . .
H24C H 0.195498 0.217500 0.312782 0.076 Uiso 1 1 calc R U . . .
C19A C -0.240(4) 0.651(4) 0.3096(6) 0.053(5) Uani 1 1 d D U . . .
H19C H -0.240124 0.607276 0.292387 0.080 Uiso 1 1 calc R U . . .
H19D H -0.313806 0.741796 0.310256 0.080 Uiso 1 1 calc R U . . .
H19E H -0.275774 0.570536 0.321615 0.080 Uiso 1 1 calc R U . . .
C20A C -0.077(4) 0.703(4) 0.3162(6) 0.052(5) Uani 1 1 d D U . . .
H20C H 0.001602 0.617732 0.313093 0.063 Uiso 1 1 calc R U . . .
H20D H -0.071563 0.734337 0.334267 0.063 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 3.076(3) . ?
Pb1 Br2 2.931(3) . ?
Pb1 Br3 2.811(3) . ?
Pb1 Br4 2.972(3) . ?
Pb1 Br6 3.088(3) 1_655 ?
Pb1 Br12 3.275(3) 1_545 ?
Pb2 Br1 3.062(3) 1_465 ?
Pb2 Br2 3.127(3) 1_565 ?
Pb2 Br4 3.012(3) . ?
Pb2 Br5 2.834(3) . ?
Pb2 Br6 2.894(3) . ?
Pb2 Br7 3.184(3) . ?
Pb3 Br7 2.995(3) . ?
Pb3 Br8 3.057(3) . ?
Pb3 Br9 2.956(3) . ?
Pb3 Br10 2.947(3) . ?
Pb3 Br11 3.063(3) . ?
Pb3 Br13 3.151(3) 1_545 ?
Pb4 Br8 3.149(3) 1_665 ?
Pb4 Br10 3.067(3) 1_655 ?
Pb4 Br11 2.948(3) . ?
Pb4 Br12 2.961(3) . ?
Pb4 Br13 3.051(3) . ?
Pb4 Br14 2.995(3) . ?
Pb5 Br14 3.186(3) . ?
Pb5 Br15 2.837(3) . ?
Pb5 Br16 2.898(3) . ?
Pb5 Br17 3.010(3) . ?
Pb5 Br19 3.123(3) 1_545 ?
Pb5 Br20 3.061(3) 1_445 ?
Pb6 Br16 3.081(3) 1_655 ?
Pb6 Br17 2.975(3) . ?
Pb6 Br18 2.808(3) . ?
Pb6 Br19 2.934(3) . ?
Pb6 Br20 3.074(3) . ?
Br21 C1 1.959(11) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C3 1.494(13) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C1 C2 1.486(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.519(14) . ?
C3 H3 1.0000 . ?
C3 C16 1.513(14) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Br22 C20 1.959(11) . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
N2 H2E 0.9100 . ?
N2 C5 1.494(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.486(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C5 1.519(14) . ?
C5 H5 1.0000 . ?
C5 C22 1.513(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Br23 C9 1.959(11) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N3 C11 1.494(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.486(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.519(14) . ?
C11 H11 1.0000 . ?
C11 C12 1.513(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Br24 C13 1.959(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C15 1.494(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.486(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.519(14) . ?
C15 H15 1.0000 . ?
C15 N16 1.514(14) . ?
N16 H16D 0.9100 . ?
N16 H16E 0.9100 . ?
N16 H16F 0.9100 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
N5 C17 1.485(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.433(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
N6 C20A 1.508(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C21 1.485(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 N22 1.433(13) . ?
N22 H22D 0.9100 . ?
N22 H22E 0.9100 . ?
N22 H22F 0.9100 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C23 1.485(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 N24 1.433(13) . ?
N24 H24A 0.9100 . ?
N24 H24B 0.9100 . ?
N24 H24C 0.9100 . ?
C19A H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A C20A 1.463(19) . ?
C20A H20C 0.9900 . ?
C20A H20D 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 93.61(8) . 1_655 ?
Br1 Pb1 Br12 101.85(9) . 1_545 ?
Br2 Pb1 Br1 91.28(9) . . ?
Br2 Pb1 Br4 90.33(9) . . ?
Br2 Pb1 Br6 169.78(9) . 1_655 ?
Br2 Pb1 Br12 101.19(9) . 1_545 ?
Br3 Pb1 Br1 85.83(8) . . ?
Br3 Pb1 Br2 90.26(9) . . ?
Br3 Pb1 Br4 93.57(9) . . ?
Br3 Pb1 Br6 81.16(8) . 1_655 ?
Br3 Pb1 Br12 165.96(10) . 1_545 ?
Br4 Pb1 Br1 178.28(9) . . ?
Br4 Pb1 Br6 84.70(9) . 1_655 ?
Br4 Pb1 Br12 78.41(9) . 1_545 ?
Br6 Pb1 Br12 86.59(9) 1_655 1_545 ?
Br1 Pb2 Br2 82.21(8) 1_465 1_565 ?
Br1 Pb2 Br7 103.79(9) 1_465 . ?
Br2 Pb2 Br7 107.35(9) 1_565 . ?
Br4 Pb2 Br1 174.82(8) . 1_465 ?
Br4 Pb2 Br2 97.13(8) . 1_565 ?
Br4 Pb2 Br7 81.33(9) . . ?
Br5 Pb2 Br1 93.65(8) . 1_465 ?
Br5 Pb2 Br2 82.47(8) . 1_565 ?
Br5 Pb2 Br4 81.17(8) . . ?
Br5 Pb2 Br6 88.72(8) . . ?
Br5 Pb2 Br7 160.87(10) . . ?
Br6 Pb2 Br1 87.33(8) . 1_465 ?
Br6 Pb2 Br2 165.83(9) . 1_565 ?
Br6 Pb2 Br4 92.43(9) . . ?
Br6 Pb2 Br7 84.37(9) . . ?
Br7 Pb3 Br8 82.80(10) . . ?
Br7 Pb3 Br11 96.78(10) . . ?
Br7 Pb3 Br13 90.40(9) . 1_545 ?
Br8 Pb3 Br11 178.24(8) . . ?
Br8 Pb3 Br13 85.47(9) . 1_545 ?
Br9 Pb3 Br7 167.46(12) . . ?
Br9 Pb3 Br8 84.80(9) . . ?
Br9 Pb3 Br11 95.57(9) . . ?
Br9 Pb3 Br13 90.41(9) . 1_545 ?
Br10 Pb3 Br7 87.41(9) . . ?
Br10 Pb3 Br8 85.64(8) . . ?
Br10 Pb3 Br9 89.87(9) . . ?
Br10 Pb3 Br11 92.64(9) . . ?
Br10 Pb3 Br13 171.04(9) . 1_545 ?
Br11 Pb3 Br13 96.25(7) . 1_545 ?
Br10 Pb4 Br8 96.09(7) 1_655 1_665 ?
Br11 Pb4 Br8 171.25(9) . 1_665 ?
Br11 Pb4 Br10 92.59(9) . 1_655 ?
Br11 Pb4 Br12 90.02(9) . . ?
Br11 Pb4 Br13 85.59(8) . . ?
Br11 Pb4 Br14 87.34(9) . . ?
Br12 Pb4 Br8 90.26(9) . 1_665 ?
Br12 Pb4 Br10 95.67(9) . 1_655 ?
Br12 Pb4 Br13 84.70(9) . . ?
Br12 Pb4 Br14 167.23(12) . . ?
Br13 Pb4 Br8 85.73(9) . 1_665 ?
Br13 Pb4 Br10 178.15(8) . 1_655 ?
Br14 Pb4 Br8 90.48(9) . 1_665 ?
Br14 Pb4 Br10 96.92(10) . 1_655 ?
Br14 Pb4 Br13 82.65(10) . . ?
Br15 Pb5 Br14 160.75(11) . . ?
Br15 Pb5 Br16 88.50(8) . . ?
Br15 Pb5 Br17 81.25(8) . . ?
Br15 Pb5 Br19 82.70(8) . 1_545 ?
Br15 Pb5 Br20 93.61(8) . 1_445 ?
Br16 Pb5 Br14 84.50(9) . . ?
Br16 Pb5 Br17 92.42(10) . . ?
Br16 Pb5 Br19 165.96(9) . 1_545 ?
Br16 Pb5 Br20 87.38(8) . 1_445 ?
Br17 Pb5 Br14 81.16(9) . . ?
Br17 Pb5 Br19 97.01(9) . 1_545 ?
Br17 Pb5 Br20 174.87(8) . 1_445 ?
Br19 Pb5 Br14 107.18(9) 1_545 . ?
Br20 Pb5 Br14 103.92(9) 1_445 . ?
Br20 Pb5 Br19 82.29(8) 1_445 1_545 ?
Br17 Pb6 Br16 84.77(9) . 1_655 ?
Br17 Pb6 Br20 178.33(9) . . ?
Br18 Pb6 Br16 81.30(9) . 1_655 ?
Br18 Pb6 Br17 93.34(9) . . ?
Br18 Pb6 Br19 90.13(9) . . ?
Br18 Pb6 Br20 86.00(9) . . ?
Br19 Pb6 Br16 169.84(9) . 1_655 ?
Br19 Pb6 Br17 90.31(9) . . ?
Br19 Pb6 Br20 91.23(9) . . ?
Br20 Pb6 Br16 93.61(8) . 1_655 ?
Pb2 Br1 Pb1 154.04(10) 1_645 . ?
Pb1 Br2 Pb2 152.35(11) . 1_545 ?
Pb1 Br4 Pb2 158.66(11) . . ?
Pb2 Br6 Pb1 176.67(12) . 1_455 ?
Pb3 Br7 Pb2 167.38(15) . . ?
Pb3 Br8 Pb4 157.93(10) . 1_445 ?
Pb3 Br9 Pb6 174.26(14) . 1_445 ?
Pb3 Br10 Pb4 147.49(11) . 1_455 ?
Pb4 Br11 Pb3 147.53(11) . . ?
Pb4 Br13 Pb3 158.19(10) . 1_565 ?
Pb4 Br14 Pb5 167.28(15) . . ?
Pb5 Br16 Pb6 176.81(11) . 1_455 ?
Pb6 Br17 Pb5 158.77(12) . . ?
Pb6 Br19 Pb5 152.66(11) . 1_565 ?
Pb5 Br20 Pb6 154.11(10) 1_665 . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C3 N1 H1A 109.5 . . ?
C3 N1 H1B 109.5 . . ?
C3 N1 H1C 109.5 . . ?
Br21 C1 H1D 109.3 . . ?
Br21 C1 H1E 109.3 . . ?
H1D C1 H1E 108.0 . . ?
C2 C1 Br21 111.6(8) . . ?
C2 C1 H1D 109.3 . . ?
C2 C1 H1E 109.3 . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C1 C2 C3 116.1(8) . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
N1 C3 C2 107.8(8) . . ?
N1 C3 H3 109.1 . . ?
N1 C3 C16 109.8(9) . . ?
C2 C3 H3 109.1 . . ?
C16 C3 C2 111.9(9) . . ?
C16 C3 H3 109.1 . . ?
C3 C16 H16A 109.5 . . ?
C3 C16 H16B 109.5 . . ?
C3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H2C N2 H2D 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
C5 N2 H2C 109.5 . . ?
C5 N2 H2D 109.5 . . ?
C5 N2 H2E 109.5 . . ?
Br22 C20 H20A 109.3 . . ?
Br22 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C19 C20 Br22 111.6(8) . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C20 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C20 C19 C5 116.1(8) . . ?
H19A C19 H19B 107.4 . . ?
C5 C19 H19A 108.3 . . ?
C5 C19 H19B 108.3 . . ?
N2 C5 C19 107.8(8) . . ?
N2 C5 H5 109.1 . . ?
N2 C5 C22 109.8(9) . . ?
C19 C5 H5 109.1 . . ?
C22 C5 C19 111.9(9) . . ?
C22 C5 H5 109.1 . . ?
C5 C22 H22A 109.5 . . ?
C5 C22 H22B 109.5 . . ?
C5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C11 N3 H3A 109.5 . . ?
C11 N3 H3B 109.5 . . ?
C11 N3 H3C 109.5 . . ?
Br23 C9 H9A 109.3 . . ?
Br23 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 Br23 111.6(8) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C9 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
C9 C10 C11 116.1(8) . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
N3 C11 C10 107.8(8) . . ?
N3 C11 H11 109.1 . . ?
N3 C11 C12 109.8(9) . . ?
C10 C11 H11 109.1 . . ?
C12 C11 C10 111.9(9) . . ?
C12 C11 H11 109.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C15 C4 H4A 109.5 . . ?
C15 C4 H4B 109.5 . . ?
C15 C4 H4C 109.5 . . ?
Br24 C13 H13A 109.3 . . ?
Br24 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 Br24 111.6(8) . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C13 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
C13 C14 C15 116.1(8) . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C4 C15 C14 107.8(8) . . ?
C4 C15 H15 109.1 . . ?
C4 C15 N16 109.8(9) . . ?
C14 C15 H15 109.1 . . ?
N16 C15 C14 111.9(9) . . ?
N16 C15 H15 109.1 . . ?
C15 N16 H16D 109.5 . . ?
C15 N16 H16E 109.5 . . ?
C15 N16 H16F 109.5 . . ?
H16D N16 H16E 109.5 . . ?
H16D N16 H16F 109.5 . . ?
H16E N16 H16F 109.5 . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C17 N5 H5A 109.5 . . ?
C17 N5 H5B 109.5 . . ?
C17 N5 H5C 109.5 . . ?
N5 C17 H17A 110.3 . . ?
N5 C17 H17B 110.3 . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 N5 107.2(13) . . ?
C18 C17 H17A 110.3 . . ?
C18 C17 H17B 110.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C20A N6 H6A 109.5 . . ?
C20A N6 H6B 109.5 . . ?
C20A N6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C21 C7 H7A 109.5 . . ?
C21 C7 H7B 109.5 . . ?
C21 C7 H7C 109.5 . . ?
C7 C21 H21A 110.3 . . ?
C7 C21 H21B 110.3 . . ?
H21A C21 H21B 108.5 . . ?
N22 C21 C7 107.2(13) . . ?
N22 C21 H21A 110.3 . . ?
N22 C21 H21B 110.3 . . ?
C21 N22 H22D 109.5 . . ?
C21 N22 H22E 109.5 . . ?
C21 N22 H22F 109.5 . . ?
H22D N22 H22E 109.5 . . ?
H22D N22 H22F 109.5 . . ?
H22E N22 H22F 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C23 C8 H8A 109.5 . . ?
C23 C8 H8B 109.5 . . ?
C23 C8 H8C 109.5 . . ?
C8 C23 H23A 110.3 . . ?
C8 C23 H23B 110.3 . . ?
H23A C23 H23B 108.5 . . ?
N24 C23 C8 107.2(13) . . ?
N24 C23 H23A 110.3 . . ?
N24 C23 H23B 110.3 . . ?
C23 N24 H24A 109.5 . . ?
C23 N24 H24B 109.5 . . ?
C23 N24 H24C 109.5 . . ?
H24A N24 H24B 109.5 . . ?
H24A N24 H24C 109.5 . . ?
H24B N24 H24C 109.5 . . ?
H19C C19A H19D 109.5 . . ?
H19C C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C20A C19A H19C 109.5 . . ?
C20A C19A H19D 109.5 . . ?
C20A C19A H19E 109.5 . . ?
N6 C20A H20C 110.7 . . ?
N6 C20A H20D 110.7 . . ?
C19A C20A N6 105(2) . . ?
C19A C20A H20C 110.7 . . ?
C19A C20A H20D 110.7 . . ?
H20C C20A H20D 108.8 . . ?

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
Br21 C1 C2 C3 -62.3(14) . . . . ?
C1 C2 C3 N1 171.2(13) . . . . ?
C1 C2 C3 C16 -68.0(16) . . . . ?
Br22 C20 C19 C5 -62.8(14) . . . . ?
C20 C19 C5 N2 -174.9(13) . . . . ?
C20 C19 C5 C22 -54.1(16) . . . . ?
Br23 C9 C10 C11 -62.4(14) . . . . ?
C9 C10 C11 N3 -175.9(13) . . . . ?
C9 C10 C11 C12 -55.1(16) . . . . ?
Br24 C13 C14 C15 -62.0(15) . . . . ?
C13 C14 C15 C4 -69.6(16) . . . . ?
C13 C14 C15 N16 169.6(13) . . . . ?

_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 2.316
_oxdiff_exptl_absorpt_empirical_full_min 0.636
