#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:24:46 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180337 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/06/7200635.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7200635
loop_
_publ_author_name
'Billing, David G.'
'Lemmerer, Andreas'
_publ_section_title
;
 Inorganic--organic hybrid materials incorporating primary cyclic
 ammonium cations: The lead bromide and chloride series
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1549
_journal_paper_doi               10.1039/b819455f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'Br18 Pb4, 10(C8 H18 N)'
_chemical_formula_sum            'C80 H180 Br18 N10 Pb4'
_chemical_formula_weight         3549.48
_chemical_name_common
dekakis(cyclooctylammonium)octadecabromotetraplumbate(ii)
_chemical_name_systematic
;
dekakis(cyclooctylammonium)octadecabromotetraplumbate(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-03-30T17:29:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.891(4)
_cell_angle_beta                 96.420(4)
_cell_angle_gamma                100.267(4)
_cell_formula_units_Z            2
_cell_length_a                   11.7861(11)
_cell_length_b                   16.0354(16)
_cell_length_c                   31.135(3)
_cell_measurement_reflns_used    941
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.1845
_cell_measurement_theta_min      2.8135
_cell_volume                     5738.9(10)
_computing_data_reduction        'Bruker SAINT+ (Bruker, 1999)'
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 1999) and PLATON (Spek, 2002)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.1043
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            50853
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    12.157
_exptl_absorpt_correction_T_max  0.5675
_exptl_absorpt_correction_T_min  0.1436
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker XPREP (Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.473
_refine_diff_density_min         -2.929
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         20609
_refine_ls_number_restraints     948
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0657P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.123
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                12794
_reflns_number_total             20609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819455f.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5739.0(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200635
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.4938(13) 0.7677(9) 0.3147(4) 0.057(2) Uani 1 1 d DU . .
H1 H 0.4194 0.7643 0.2952 0.068 Uiso 1 1 calc R . .
C1B C 0.4821(15) 0.7932(8) 0.3621(4) 0.067(2) Uani 1 1 d DU . .
H1B1 H 0.4158 0.7529 0.3705 0.081 Uiso 1 1 calc R . .
H1B2 H 0.5527 0.7831 0.3799 0.081 Uiso 1 1 calc R . .
C1C C 0.4653(13) 0.8813(8) 0.3756(6) 0.072(3) Uani 1 1 d DU . .
H1C1 H 0.4391 0.8807 0.4047 0.086 Uiso 1 1 calc R . .
H1C2 H 0.4029 0.8965 0.3552 0.086 Uiso 1 1 calc R . .
C1D C 0.5744(13) 0.9499(10) 0.3770(5) 0.072(3) Uani 1 1 d DU . .
H1D1 H 0.5849 0.9862 0.4043 0.086 Uiso 1 1 calc R . .
H1D2 H 0.6434 0.9228 0.3762 0.086 Uiso 1 1 calc R . .
C1E C 0.5641(15) 1.0046(9) 0.3385(4) 0.070(3) Uani 1 1 d DU . .
H1E1 H 0.5959 1.0647 0.3485 0.084 Uiso 1 1 calc R . .
H1E2 H 0.4809 1.0004 0.3278 0.084 Uiso 1 1 calc R . .
C1F C 0.6276(14) 0.9794(9) 0.3010(5) 0.068(3) Uani 1 1 d DU . .
H1F1 H 0.708 0.9765 0.3132 0.081 Uiso 1 1 calc R . .
H1F2 H 0.6331 1.0262 0.2813 0.081 Uiso 1 1 calc R . .
C1G C 0.5781(14) 0.8964(7) 0.2733(4) 0.060(2) Uani 1 1 d DU . .
H1G1 H 0.6135 0.8981 0.2459 0.072 Uiso 1 1 calc R . .
H1G2 H 0.4934 0.8929 0.2658 0.072 Uiso 1 1 calc R . .
C1H C 0.5987(12) 0.8158(9) 0.2953(5) 0.058(2) Uani 1 1 d DU . .
H1H1 H 0.6643 0.8318 0.3187 0.069 Uiso 1 1 calc R . .
H1H2 H 0.6222 0.7768 0.2737 0.069 Uiso 1 1 calc R . .
C2A C 0.0272(11) 0.7646(9) 0.3118(5) 0.050(2) Uani 1 1 d DU . .
H2 H 0.0629 0.7516 0.2851 0.06 Uiso 1 1 calc R . .
C2B C -0.0641(12) 0.8183(8) 0.2977(5) 0.051(2) Uani 1 1 d DU . .
H2B1 H -0.0961 0.8368 0.3239 0.061 Uiso 1 1 calc R . .
H2B2 H -0.1285 0.7812 0.2788 0.061 Uiso 1 1 calc R . .
C2C C -0.0240(13) 0.8977(8) 0.2735(5) 0.053(2) Uani 1 1 d DU . .
H2C1 H 0.0017 0.8781 0.2461 0.064 Uiso 1 1 calc R . .
H2C2 H -0.0932 0.9234 0.2654 0.064 Uiso 1 1 calc R . .
C2D C 0.0720(13) 0.9685(10) 0.2955(4) 0.061(2) Uani 1 1 d DU . .
H2D1 H 0.0773 1.0177 0.2773 0.073 Uiso 1 1 calc R . .
H2D2 H 0.1469 0.9484 0.2966 0.073 Uiso 1 1 calc R . .
C2E C 0.0556(15) 0.9985(10) 0.3413(4) 0.066(2) Uani 1 1 d DU . .
H2E1 H 0.0882 1.0601 0.3454 0.079 Uiso 1 1 calc R . .
H2E2 H -0.029 0.9921 0.3427 0.079 Uiso 1 1 calc R . .
C2F C 0.1066(16) 0.9569(9) 0.3796(5) 0.065(2) Uani 1 1 d DU . .
H2F1 H 0.07 0.975 0.4048 0.078 Uiso 1 1 calc R . .
H2F2 H 0.1897 0.984 0.3852 0.078 Uiso 1 1 calc R . .
C2G C 0.1035(16) 0.8619(8) 0.3822(5) 0.066(2) Uani 1 1 d DU . .
H2G1 H 0.159 0.8557 0.4076 0.079 Uiso 1 1 calc R . .
H2G2 H 0.0252 0.8374 0.3893 0.079 Uiso 1 1 calc R . .
C2H C 0.1276(12) 0.8041(10) 0.3457(5) 0.060(2) Uani 1 1 d DU . .
H2H1 H 0.1607 0.7574 0.3587 0.073 Uiso 1 1 calc R . .
H2H2 H 0.1885 0.837 0.3305 0.073 Uiso 1 1 calc R . .
C3A C 0.9293(10) 0.2714(8) 0.4745(3) 0.0284(16) Uani 1 1 d DU . .
H3 H 0.8483 0.2379 0.4709 0.034 Uiso 1 1 calc R . .
C3B C 0.9775(11) 0.2670(7) 0.4307(4) 0.0314(18) Uani 1 1 d DU . .
H3B1 H 0.9339 0.2987 0.4102 0.038 Uiso 1 1 calc R . .
H3B2 H 1.0596 0.2967 0.4348 0.038 Uiso 1 1 calc R . .
C3C C 0.9723(10) 0.1776(7) 0.4096(4) 0.0357(19) Uani 1 1 d DU . .
H3C1 H 1.0377 0.1538 0.4238 0.043 Uiso 1 1 calc R . .
H3C2 H 0.9841 0.1825 0.3787 0.043 Uiso 1 1 calc R . .
C3D C 0.8585(10) 0.1145(8) 0.4118(4) 0.039(2) Uani 1 1 d DU . .
H3D1 H 0.8368 0.0808 0.3837 0.047 Uiso 1 1 calc R . .
H3D2 H 0.7964 0.1474 0.4158 0.047 Uiso 1 1 calc R . .
C3E C 0.8623(13) 0.0527(8) 0.4481(3) 0.042(2) Uani 1 1 d DU . .
H3E1 H 0.9247 0.0203 0.4436 0.05 Uiso 1 1 calc R . .
H3E2 H 0.7881 0.0114 0.4437 0.05 Uiso 1 1 calc R . .
C3F C 0.8817(10) 0.0874(8) 0.4960(4) 0.038(2) Uani 1 1 d DU . .
H3F1 H 0.8194 0.1193 0.5012 0.046 Uiso 1 1 calc R . .
H3F2 H 0.8744 0.0387 0.5145 0.046 Uiso 1 1 calc R . .
C3G C 1.0004(9) 0.1460(6) 0.5101(4) 0.0339(19) Uani 1 1 d DU . .
H3G1 H 1.0321 0.1303 0.5388 0.041 Uiso 1 1 calc R . .
H3G2 H 1.0545 0.1351 0.4892 0.041 Uiso 1 1 calc R . .
C3H C 0.9984(10) 0.2415(7) 0.5132(4) 0.0302(18) Uani 1 1 d DU . .
H3H1 H 0.9648 0.2556 0.5398 0.036 Uiso 1 1 calc R . .
H3H2 H 1.0794 0.2732 0.5162 0.036 Uiso 1 1 calc R . .
C4A C -0.1033(11) 0.3419(9) 0.2701(3) 0.039(2) Uani 1 1 d DU . .
H4 H -0.0386 0.312 0.264 0.047 Uiso 1 1 calc R . .
C4B C -0.1615(13) 0.3003(7) 0.3073(4) 0.044(2) Uani 1 1 d DU . .
H4B1 H -0.2294 0.3268 0.3116 0.052 Uiso 1 1 calc R . .
H4B2 H -0.106 0.3137 0.3341 0.052 Uiso 1 1 calc R . .
C4C C -0.2030(12) 0.2029(7) 0.3015(5) 0.051(2) Uani 1 1 d DU . .
H4C1 H -0.2177 0.1819 0.3301 0.061 Uiso 1 1 calc R . .
H4C2 H -0.2777 0.1905 0.2823 0.061 Uiso 1 1 calc R . .
C4D C -0.1175(13) 0.1530(10) 0.2824(4) 0.057(2) Uani 1 1 d DU . .
H4D1 H -0.0386 0.1882 0.2878 0.069 Uiso 1 1 calc R . .
H4D2 H -0.1162 0.101 0.2981 0.069 Uiso 1 1 calc R . .
C4E C -0.1456(16) 0.1272(9) 0.2337(4) 0.060(2) Uani 1 1 d DU . .
H4E1 H -0.2258 0.0941 0.2286 0.072 Uiso 1 1 calc R . .
H4E2 H -0.0932 0.0883 0.2262 0.072 Uiso 1 1 calc R . .
C4F C -0.1366(13) 0.1973(9) 0.2015(5) 0.055(2) Uani 1 1 d DU . .
H4F1 H -0.1456 0.1704 0.1717 0.066 Uiso 1 1 calc R . .
H4F2 H -0.0581 0.2331 0.2071 0.066 Uiso 1 1 calc R . .
C4G C -0.2279(12) 0.2548(8) 0.2042(5) 0.049(2) Uani 1 1 d DU . .
H4G1 H -0.2912 0.2254 0.2195 0.058 Uiso 1 1 calc R . .
H4G2 H -0.262 0.2621 0.1744 0.058 Uiso 1 1 calc R . .
C4H C -0.1813(12) 0.3434(8) 0.2275(4) 0.043(2) Uani 1 1 d DU . .
H4H1 H -0.1368 0.3793 0.2079 0.052 Uiso 1 1 calc R . .
H4H2 H -0.248 0.37 0.2336 0.052 Uiso 1 1 calc R . .
C5A C 0.3882(11) 0.3354(9) 0.2708(3) 0.0383(18) Uani 1 1 d DU . .
H5 H 0.3054 0.3054 0.2651 0.046 Uiso 1 1 calc R . .
C5B C 0.4419(12) 0.3338(7) 0.2282(3) 0.041(2) Uani 1 1 d DU . .
H5B1 H 0.5246 0.3616 0.2341 0.05 Uiso 1 1 calc R . .
H5B2 H 0.4026 0.3685 0.208 0.05 Uiso 1 1 calc R . .
C5C C 0.4356(11) 0.2459(7) 0.2051(4) 0.048(2) Uani 1 1 d DU . .
H5C1 H 0.4519 0.2539 0.1749 0.058 Uiso 1 1 calc R . .
H5C2 H 0.4982 0.2196 0.2195 0.058 Uiso 1 1 calc R . .
C5D C 0.3202(12) 0.1837(9) 0.2038(4) 0.057(2) Uani 1 1 d DU . .
H5D1 H 0.2587 0.2173 0.2073 0.068 Uiso 1 1 calc R . .
H5D2 H 0.3021 0.1536 0.1747 0.068 Uiso 1 1 calc R . .
C5E C 0.3126(15) 0.1168(9) 0.2373(4) 0.061(2) Uani 1 1 d DU . .
H5E1 H 0.3737 0.0829 0.2335 0.074 Uiso 1 1 calc R . .
H5E2 H 0.2368 0.0779 0.2302 0.074 Uiso 1 1 calc R . .
C5F C 0.3246(12) 0.1472(10) 0.2853(4) 0.058(2) Uani 1 1 d DU . .
H5F1 H 0.3078 0.0966 0.3021 0.069 Uiso 1 1 calc R . .
H5F2 H 0.2639 0.1814 0.2891 0.069 Uiso 1 1 calc R . .
C5G C 0.4421(11) 0.2001(7) 0.3055(5) 0.049(2) Uani 1 1 d DU . .
H5G1 H 0.461 0.1815 0.3348 0.058 Uiso 1 1 calc R . .
H5G2 H 0.5028 0.1876 0.2878 0.058 Uiso 1 1 calc R . .
C5H C 0.4478(12) 0.2968(7) 0.3091(4) 0.041(2) Uani 1 1 d DU . .
H5H1 H 0.4129 0.3113 0.3353 0.05 Uiso 1 1 calc R . .
H5H2 H 0.5306 0.3247 0.3137 0.05 Uiso 1 1 calc R . .
C6A C 0.4454(9) 0.2765(8) 0.4759(3) 0.0265(18) Uani 1 1 d DU . .
H6 H 0.5066 0.2417 0.4722 0.032 Uiso 1 1 calc R . .
C6B C 0.3860(11) 0.2492(7) 0.5156(4) 0.0306(18) Uani 1 1 d DU . .
H6B1 H 0.3228 0.2816 0.5183 0.037 Uiso 1 1 calc R . .
H6B2 H 0.4432 0.2644 0.5418 0.037 Uiso 1 1 calc R . .
C6C C 0.3349(10) 0.1540(6) 0.5140(4) 0.0333(18) Uani 1 1 d DU . .
H6C1 H 0.3143 0.1405 0.5432 0.04 Uiso 1 1 calc R . .
H6C2 H 0.2619 0.1428 0.4938 0.04 Uiso 1 1 calc R . .
C6D C 0.4125(11) 0.0934(8) 0.5002(3) 0.0354(19) Uani 1 1 d DU . .
H6D1 H 0.4063 0.0458 0.5194 0.043 Uiso 1 1 calc R . .
H6D2 H 0.4941 0.124 0.5048 0.043 Uiso 1 1 calc R . .
C6E C 0.3843(12) 0.0564(8) 0.4529(3) 0.0362(19) Uani 1 1 d DU . .
H6E1 H 0.3036 0.0241 0.4493 0.043 Uiso 1 1 calc R . .
H6E2 H 0.4357 0.015 0.4486 0.043 Uiso 1 1 calc R . .
C6F C 0.3949(11) 0.1175(8) 0.4159(4) 0.0344(18) Uani 1 1 d DU . .
H6F1 H 0.4758 0.1493 0.4191 0.041 Uiso 1 1 calc R . .
H6F2 H 0.3818 0.0825 0.3881 0.041 Uiso 1 1 calc R . .
C6G C 0.3133(10) 0.1820(6) 0.4128(4) 0.0311(19) Uani 1 1 d DU . .
H6G1 H 0.2449 0.1606 0.4276 0.037 Uiso 1 1 calc R . .
H6G2 H 0.2852 0.1853 0.3819 0.037 Uiso 1 1 calc R . .
C6H C 0.3674(10) 0.2725(7) 0.4325(3) 0.0284(18) Uani 1 1 d DU . .
H6H1 H 0.414 0.3022 0.4114 0.034 Uiso 1 1 calc R . .
H6H2 H 0.3039 0.3038 0.4368 0.034 Uiso 1 1 calc R . .
C7A C 0.2694(14) 0.3939(9) 0.0893(4) 0.064(2) Uani 1 1 d DU . .
H7 H 0.1871 0.3987 0.0922 0.077 Uiso 1 1 calc R . .
C7B C 0.2882(12) 0.4132(12) 0.0428(4) 0.070(2) Uani 1 1 d DU . .
H7B1 H 0.2321 0.3704 0.0234 0.084 Uiso 1 1 calc R . .
H7B2 H 0.2662 0.4691 0.0379 0.084 Uiso 1 1 calc R . .
C7C C 0.4070(12) 0.4157(10) 0.0276(5) 0.074(3) Uani 1 1 d DU . .
H7C1 H 0.4637 0.4591 0.0464 0.089 Uiso 1 1 calc R . .
H7C2 H 0.4034 0.4352 -0.0022 0.089 Uiso 1 1 calc R . .
C7D C 0.4545(13) 0.3328(9) 0.0270(6) 0.078(3) Uani 1 1 d DU . .
H7D1 H 0.4841 0.323 0.057 0.093 Uiso 1 1 calc R . .
H7D2 H 0.5206 0.3388 0.0097 0.093 Uiso 1 1 calc R . .
C7E C 0.3633(15) 0.2555(10) 0.0081(5) 0.078(3) Uani 1 1 d DU . .
H7E1 H 0.3005 0.2759 -0.0099 0.094 Uiso 1 1 calc R . .
H7E2 H 0.4 0.2205 -0.0113 0.094 Uiso 1 1 calc R . .
C7F C 0.3083(15) 0.1986(10) 0.0411(5) 0.077(3) Uani 1 1 d DU . .
H7F1 H 0.3724 0.1833 0.0607 0.093 Uiso 1 1 calc R . .
H7F2 H 0.2657 0.1453 0.025 0.093 Uiso 1 1 calc R . .
C7G C 0.2250(13) 0.2312(10) 0.0695(5) 0.074(3) Uani 1 1 d DU . .
H7G1 H 0.1883 0.1836 0.0853 0.089 Uiso 1 1 calc R . .
H7G2 H 0.1626 0.2499 0.0506 0.089 Uiso 1 1 calc R . .
C7H C 0.2834(15) 0.3053(9) 0.1027(5) 0.066(2) Uani 1 1 d DU . .
H7H1 H 0.2508 0.296 0.1304 0.08 Uiso 1 1 calc R . .
H7H2 H 0.3674 0.3038 0.108 0.08 Uiso 1 1 calc R . .
C8A C -0.0670(19) 0.4098(10) 0.0854(5) 0.106(3) Uani 1 1 d DU . .
H8 H 0.0172 0.4175 0.0815 0.128 Uiso 1 1 calc R . .
C8B C -0.110(2) 0.3242(10) 0.1005(5) 0.110(3) Uani 1 1 d DU . .
H8B1 H -0.0585 0.318 0.1271 0.132 Uiso 1 1 calc R . .
H8B2 H -0.1879 0.3252 0.1093 0.132 Uiso 1 1 calc R . .
C8C C -0.1206(18) 0.2447(10) 0.0719(5) 0.123(4) Uani 1 1 d DU . .
H8C1 H -0.124 0.1957 0.0901 0.147 Uiso 1 1 calc R . .
H8C2 H -0.0502 0.2481 0.0569 0.147 Uiso 1 1 calc R . .
C8D C -0.2281(17) 0.2292(14) 0.0379(5) 0.131(4) Uani 1 1 d DU . .
H8D1 H -0.2491 0.1669 0.0314 0.157 Uiso 1 1 calc R . .
H8D2 H -0.2917 0.2461 0.0525 0.157 Uiso 1 1 calc R . .
C8E C -0.2336(19) 0.2678(10) -0.0054(5) 0.135(4) Uani 1 1 d DU . .
H8E1 H -0.2987 0.2994 -0.0071 0.162 Uiso 1 1 calc R . .
H8E2 H -0.2547 0.2204 -0.0282 0.162 Uiso 1 1 calc R . .
C8F C -0.128(2) 0.3269(11) -0.0175(5) 0.136(4) Uani 1 1 d DU . .
H8F1 H -0.0594 0.3004 -0.0111 0.163 Uiso 1 1 calc R . .
H8F2 H -0.1396 0.3328 -0.0491 0.163 Uiso 1 1 calc R . .
C8G C -0.105(2) 0.4130(11) 0.0052(5) 0.127(4) Uani 1 1 d DU . .
H8G1 H -0.1375 0.4492 -0.0159 0.153 Uiso 1 1 calc R . .
H8G2 H -0.0193 0.4311 0.0074 0.153 Uiso 1 1 calc R . .
C8H C -0.1364(18) 0.4424(10) 0.0482(5) 0.118(3) Uani 1 1 d DU . .
H8H1 H -0.1216 0.5053 0.0511 0.142 Uiso 1 1 calc R . .
H8H2 H -0.2203 0.422 0.0493 0.142 Uiso 1 1 calc R . .
C9A C 0.423(2) 0.8656(10) 0.1310(5) 0.100(3) Uani 1 1 d DU . .
H9 H 0.3369 0.8526 0.1234 0.12 Uiso 1 1 calc R . .
C9B C 0.4420(17) 0.9485(10) 0.1584(6) 0.103(3) Uani 1 1 d DU . .
H9B1 H 0.3792 0.9793 0.1487 0.123 Uiso 1 1 calc R . .
H9B2 H 0.4338 0.9352 0.1888 0.123 Uiso 1 1 calc R . .
C9C C 0.5570(16) 1.0076(11) 0.1580(6) 0.111(3) Uani 1 1 d DU . .
H9C1 H 0.6142 0.9741 0.1488 0.134 Uiso 1 1 calc R . .
H9C2 H 0.5854 1.0324 0.1879 0.134 Uiso 1 1 calc R . .
C9D C 0.551(2) 1.0792(10) 0.1282(5) 0.117(4) Uani 1 1 d DU . .
H9D1 H 0.6143 1.1275 0.1386 0.14 Uiso 1 1 calc R . .
H9D2 H 0.4762 1.0988 0.1296 0.14 Uiso 1 1 calc R . .
C9E C 0.5608(17) 1.0527(10) 0.0811(5) 0.121(4) Uani 1 1 d DU . .
H9E1 H 0.6172 1.0139 0.0799 0.145 Uiso 1 1 calc R . .
H9E2 H 0.588 1.1033 0.0655 0.145 Uiso 1 1 calc R . .
C9F C 0.4395(17) 1.0074(10) 0.0600(6) 0.119(3) Uani 1 1 d DU . .
H9F1 H 0.3812 1.0241 0.0776 0.143 Uiso 1 1 calc R . .
H9F2 H 0.4251 1.0288 0.031 0.143 Uiso 1 1 calc R . .
C9G C 0.4191(19) 0.9138(10) 0.0547(5) 0.115(3) Uani 1 1 d DU . .
H9G1 H 0.4483 0.899 0.0273 0.138 Uiso 1 1 calc R . .
H9G2 H 0.3338 0.8946 0.0501 0.138 Uiso 1 1 calc R . .
C9H C 0.4656(18) 0.8580(9) 0.0880(5) 0.106(3) Uani 1 1 d DU . .
H9H1 H 0.4436 0.798 0.0763 0.127 Uiso 1 1 calc R . .
H9H2 H 0.5515 0.8727 0.092 0.127 Uiso 1 1 calc R . .
C10A C 0.9900(17) 0.8555(11) 0.1301(6) 0.081(3) Uani 1 1 d DU . .
H10 H 0.9073 0.8499 0.1171 0.097 Uiso 1 1 calc R . .
C10B C 1.0216(19) 0.9425(10) 0.1562(6) 0.084(3) Uani 1 1 d DU . .
H10D H 0.9611 0.9462 0.1755 0.101 Uiso 1 1 calc R . .
H10E H 1.0957 0.9443 0.1749 0.101 Uiso 1 1 calc R . .
C10C C 1.0345(16) 1.0218(12) 0.1301(7) 0.094(3) Uani 1 1 d DU . .
H10F H 1.0999 1.0215 0.1128 0.112 Uiso 1 1 calc R . .
H10G H 1.0547 1.073 0.1506 0.112 Uiso 1 1 calc R . .
C10D C 0.9253(17) 1.0289(13) 0.0994(6) 0.100(3) Uani 1 1 d DU . .
H10H H 0.8603 1.0235 0.1173 0.12 Uiso 1 1 calc R . .
H10I H 0.9373 1.0877 0.0903 0.12 Uiso 1 1 calc R . .
C10E C 0.8812(18) 0.9703(13) 0.0581(6) 0.101(3) Uani 1 1 d DU . .
H10J H 0.8182 0.9256 0.0654 0.121 Uiso 1 1 calc R . .
H10K H 0.8452 1.0044 0.0367 0.121 Uiso 1 1 calc R . .
C10F C 0.9645(19) 0.9255(13) 0.0352(7) 0.102(3) Uani 1 1 d DU . .
H10L H 0.934 0.9187 0.004 0.123 Uiso 1 1 calc R . .
H10M H 1.0395 0.9657 0.0379 0.123 Uiso 1 1 calc R . .
C10G C 0.9928(19) 0.8395(12) 0.0473(6) 0.097(3) Uani 1 1 d DU . .
H10N H 1.0397 0.8197 0.0257 0.116 Uiso 1 1 calc R . .
H10O H 0.9192 0.7978 0.0454 0.116 Uiso 1 1 calc R . .
C10H C 1.0590(16) 0.8405(14) 0.0927(5) 0.088(3) Uani 1 1 d DU . .
H10P H 1.0852 0.7855 0.0956 0.106 Uiso 1 1 calc R . .
H10Q H 1.1293 0.8856 0.0953 0.106 Uiso 1 1 calc R . .
N1 N 0.5212(9) 0.6823(8) 0.3226(4) 0.043(2) Uani 1 1 d U . .
H1A H 0.4615 0.6507 0.3342 0.065 Uiso 1 1 calc R . .
H1B H 0.5874 0.6882 0.3414 0.065 Uiso 1 1 calc R . .
H1C H 0.5313 0.6559 0.2971 0.065 Uiso 1 1 calc R . .
N2 N -0.0321(10) 0.6838(7) 0.3238(3) 0.038(2) Uani 1 1 d U . .
H2A H -0.0914 0.6617 0.3028 0.057 Uiso 1 1 calc R . .
H2B H -0.061 0.6915 0.3493 0.057 Uiso 1 1 calc R . .
H2C H 0.0188 0.6474 0.3269 0.057 Uiso 1 1 calc R . .
N3 N 0.9247(9) 0.3632(7) 0.4854(3) 0.031(2) Uani 1 1 d U . .
H3A H 0.8834 0.3834 0.4631 0.047 Uiso 1 1 calc R . .
H3B H 0.9981 0.3941 0.4899 0.047 Uiso 1 1 calc R . .
H3C H 0.8897 0.3676 0.5098 0.047 Uiso 1 1 calc R . .
N4 N -0.0516(10) 0.4327(7) 0.2859(4) 0.039(3) Uani 1 1 d U . .
H4A H -0.0045 0.4336 0.3112 0.058 Uiso 1 1 calc R . .
H4B H -0.1097 0.4615 0.2903 0.058 Uiso 1 1 calc R . .
H4C H -0.0095 0.4578 0.2657 0.058 Uiso 1 1 calc R . .
N5 N 0.3896(10) 0.4284(7) 0.2850(3) 0.036(2) Uani 1 1 d U . .
H5A H 0.3544 0.4535 0.263 0.054 Uiso 1 1 calc R . .
H5B H 0.4644 0.456 0.2919 0.054 Uiso 1 1 calc R . .
H5C H 0.3509 0.4309 0.3086 0.054 Uiso 1 1 calc R . .
N6 N 0.5033(9) 0.3690(6) 0.4852(3) 0.027(2) Uani 1 1 d U . .
H6A H 0.552 0.375 0.5105 0.041 Uiso 1 1 calc R . .
H6B H 0.4481 0.4014 0.4876 0.041 Uiso 1 1 calc R . .
H6C H 0.5446 0.386 0.4632 0.041 Uiso 1 1 calc R . .
N7 N 0.3428(9) 0.4583(8) 0.1210(4) 0.046(3) Uani 1 1 d U . .
H7A H 0.3348 0.5112 0.1134 0.069 Uiso 1 1 calc R . .
H7B H 0.4185 0.4528 0.1215 0.069 Uiso 1 1 calc R . .
H7C H 0.3205 0.4507 0.1478 0.069 Uiso 1 1 calc R . .
N8 N -0.0873(12) 0.4682(10) 0.1240(4) 0.067(3) Uani 1 1 d U . .
H8A H -0.0498 0.454 0.149 0.1 Uiso 1 1 calc R . .
H8B H -0.1648 0.4615 0.1261 0.1 Uiso 1 1 calc R . .
H8C H -0.0592 0.5233 0.1196 0.1 Uiso 1 1 calc R . .
N9 N 0.4446(11) 0.7961(9) 0.1567(4) 0.059(3) Uani 1 1 d U . .
H9A H 0.4134 0.8003 0.182 0.088 Uiso 1 1 calc R . .
H9B H 0.5225 0.7984 0.1625 0.088 Uiso 1 1 calc R . .
H9C H 0.4113 0.7459 0.1417 0.088 Uiso 1 1 calc R . .
N10 N 0.9928(10) 0.7877(9) 0.1589(4) 0.055(3) Uani 1 1 d U . .
H10A H 0.9503 0.7957 0.1809 0.083 Uiso 1 1 calc R . .
H10B H 1.0676 0.7876 0.17 0.083 Uiso 1 1 calc R . .
H10C H 0.9623 0.737 0.1439 0.083 Uiso 1 1 calc R . .
Br1 Br -0.06641(10) 0.60143(9) 0.21675(4) 0.0282(3) Uani 1 1 d U . .
Br2 Br 0.16880(11) 0.62273(9) 0.12276(4) 0.0323(3) Uani 1 1 d U . .
Br3 Br 0.44831(10) 0.60035(9) 0.21592(4) 0.0302(3) Uani 1 1 d U . .
Br4 Br 0.21964(10) 0.59413(9) 0.31618(4) 0.0271(3) Uani 1 1 d U . .
Br5 Br 0.14474(11) 0.42134(9) 0.19858(4) 0.0328(3) Uani 1 1 d U . .
Br6 Br 0.24269(11) 0.80535(9) 0.22518(4) 0.0308(3) Uani 1 1 d U . .
Br7 Br -0.02304(10) 0.52383(9) 0.40143(5) 0.0328(3) Uani 1 1 d U . .
Br8 Br 0.23594(10) 0.45635(8) 0.49538(4) 0.0260(3) Uani 1 1 d U . .
Br9 Br 0.47649(10) 0.52458(9) 0.40251(4) 0.0311(3) Uani 1 1 d U . .
Br10 Br 0.27854(11) 0.69111(9) 0.44561(4) 0.0283(3) Uani 1 1 d U . .
Br11 Br 0.16809(11) 0.35523(9) 0.34419(4) 0.0298(3) Uani 1 1 d U . .
Br12 Br 0.69469(11) 0.51550(9) 0.30570(4) 0.0298(3) Uani 1 1 d U . .
Br13 Br 0.77251(10) 0.71911(8) 0.39048(4) 0.0276(3) Uani 1 1 d U . .
Br14 Br 0.68518(10) 0.34349(8) 0.40940(4) 0.0269(3) Uani 1 1 d U . .
Br15 Br 0.49684(11) 0.63861(10) 0.09180(4) 0.0379(3) Uani 1 1 d U . .
Br16 Br 0.82124(12) 0.64280(11) 0.09069(5) 0.0432(4) Uani 1 1 d U . .
Br17 Br 0.72937(11) 0.80749(10) 0.18400(5) 0.0399(3) Uani 1 1 d U . .
Br18 Br 0.62584(11) 0.42864(10) 0.14086(5) 0.0382(3) Uani 1 1 d U . .
Pb1 Pb 0.19445(4) 0.61278(3) 0.214270(15) 0.02365(13) Uani 1 1 d U . .
Pb2 Pb 0.22518(3) 0.51764(3) 0.402549(14) 0.01827(12) Uani 1 1 d U . .
Pb3 Pb 0.72736(4) 0.52784(3) 0.400369(14) 0.01917(12) Uani 1 1 d U . .
Pb4 Pb 0.67374(4) 0.61849(4) 0.157538(17) 0.03192(14) Uani 1 1 d U . .
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 0 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.025
0 0 1 0.025
0 -1 0 0.04
0 1 0 0.04
-2 1 -1 0.1
2 -1 1 0.1
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
N1 C1A C1H 105.5(11) . . ?
N1 C1A C1B 96.2(11) . . ?
C1H C1A C1B 117.0(11) . . ?
N1 C1A H1 112.2 . . ?
C1H C1A H1 112.2 . . ?
C1B C1A H1 112.2 . . ?
C1C C1B C1A 121.1(13) . . ?
C1C C1B H1B1 107 . . ?
C1A C1B H1B1 107 . . ?
C1C C1B H1B2 107 . . ?
C1A C1B H1B2 107 . . ?
H1B1 C1B H1B2 106.8 . . ?
C1B C1C C1D 114.3(12) . . ?
C1B C1C H1C1 108.7 . . ?
C1D C1C H1C1 108.7 . . ?
C1B C1C H1C2 108.7 . . ?
C1D C1C H1C2 108.7 . . ?
H1C1 C1C H1C2 107.6 . . ?
C1E C1D C1C 110.5(12) . . ?
C1E C1D H1D1 109.5 . . ?
C1C C1D H1D1 109.5 . . ?
C1E C1D H1D2 109.5 . . ?
C1C C1D H1D2 109.6 . . ?
H1D1 C1D H1D2 108.1 . . ?
C1D C1E C1F 113.7(13) . . ?
C1D C1E H1E1 108.8 . . ?
C1F C1E H1E1 108.8 . . ?
C1D C1E H1E2 108.8 . . ?
C1F C1E H1E2 108.8 . . ?
H1E1 C1E H1E2 107.7 . . ?
C1E C1F C1G 119.1(12) . . ?
C1E C1F H1F1 107.5 . . ?
C1G C1F H1F1 107.5 . . ?
C1E C1F H1F2 107.5 . . ?
C1G C1F H1F2 107.5 . . ?
H1F1 C1F H1F2 107 . . ?
C1F C1G C1H 114.3(12) . . ?
C1F C1G H1G1 108.7 . . ?
C1H C1G H1G1 108.7 . . ?
C1F C1G H1G2 108.7 . . ?
C1H C1G H1G2 108.7 . . ?
H1G1 C1G H1G2 107.6 . . ?
C1G C1H C1A 115.1(12) . . ?
C1G C1H H1H1 108.5 . . ?
C1A C1H H1H1 108.5 . . ?
C1G C1H H1H2 108.5 . . ?
C1A C1H H1H2 108.5 . . ?
H1H1 C1H H1H2 107.5 . . ?
N2 C2A C2H 111.6(12) . . ?
N2 C2A C2B 108.5(11) . . ?
C2H C2A C2B 118.2(13) . . ?
N2 C2A H2 105.9 . . ?
C2H C2A H2 105.9 . . ?
C2B C2A H2 105.9 . . ?
C2A C2B C2C 117.3(13) . . ?
C2A C2B H2B1 108 . . ?
C2C C2B H2B1 108 . . ?
C2A C2B H2B2 108 . . ?
C2C C2B H2B2 108 . . ?
H2B1 C2B H2B2 107.2 . . ?
C2D C2C C2B 119.9(12) . . ?
C2D C2C H2C1 107.4 . . ?
C2B C2C H2C1 107.4 . . ?
C2D C2C H2C2 107.4 . . ?
C2B C2C H2C2 107.4 . . ?
H2C1 C2C H2C2 106.9 . . ?
C2C C2D C2E 114.9(13) . . ?
C2C C2D H2D1 108.5 . . ?
C2E C2D H2D1 108.5 . . ?
C2C C2D H2D2 108.5 . . ?
C2E C2D H2D2 108.5 . . ?
H2D1 C2D H2D2 107.5 . . ?
C2F C2E C2D 119.5(15) . . ?
C2F C2E H2E1 107.4 . . ?
C2D C2E H2E1 107.4 . . ?
C2F C2E H2E2 107.4 . . ?
C2D C2E H2E2 107.4 . . ?
H2E1 C2E H2E2 107 . . ?
C2E C2F C2G 125.6(14) . . ?
C2E C2F H2F1 105.9 . . ?
C2G C2F H2F1 105.9 . . ?
C2E C2F H2F2 105.9 . . ?
C2G C2F H2F2 105.9 . . ?
H2F1 C2F H2F2 106.2 . . ?
C2H C2G C2F 124.0(15) . . ?
C2H C2G H2G1 106.3 . . ?
C2F C2G H2G1 106.3 . . ?
C2H C2G H2G2 106.3 . . ?
C2F C2G H2G2 106.3 . . ?
H2G1 C2G H2G2 106.4 . . ?
C2G C2H C2A 118.2(14) . . ?
C2G C2H H2H1 107.8 . . ?
C2A C2H H2H1 107.8 . . ?
C2G C2H H2H2 107.8 . . ?
C2A C2H H2H2 107.8 . . ?
H2H1 C2H H2H2 107.1 . . ?
N3 C3A C3H 106.8(9) . . ?
N3 C3A C3B 107.0(9) . . ?
C3H C3A C3B 117.1(10) . . ?
N3 C3A H3 108.6 . . ?
C3H C3A H3 108.6 . . ?
C3B C3A H3 108.6 . . ?
C3C C3B C3A 116.1(10) . . ?
C3C C3B H3B1 108.3 . . ?
C3A C3B H3B1 108.3 . . ?
C3C C3B H3B2 108.3 . . ?
C3A C3B H3B2 108.3 . . ?
H3B1 C3B H3B2 107.4 . . ?
C3B C3C C3D 115.2(10) . . ?
C3B C3C H3C1 108.5 . . ?
C3D C3C H3C1 108.5 . . ?
C3B C3C H3C2 108.5 . . ?
C3D C3C H3C2 108.5 . . ?
H3C1 C3C H3C2 107.5 . . ?
C3C C3D C3E 115.5(11) . . ?
C3C C3D H3D1 108.4 . . ?
C3E C3D H3D1 108.4 . . ?
C3C C3D H3D2 108.4 . . ?
C3E C3D H3D2 108.4 . . ?
H3D1 C3D H3D2 107.5 . . ?
C3D C3E C3F 119.8(11) . . ?
C3D C3E H3E1 107.4 . . ?
C3F C3E H3E1 107.4 . . ?
C3D C3E H3E2 107.4 . . ?
C3F C3E H3E2 107.4 . . ?
H3E1 C3E H3E2 106.9 . . ?
C3G C3F C3E 114.6(10) . . ?
C3G C3F H3F1 108.6 . . ?
C3E C3F H3F1 108.6 . . ?
C3G C3F H3F2 108.6 . . ?
C3E C3F H3F2 108.6 . . ?
H3F1 C3F H3F2 107.6 . . ?
C3H C3G C3F 115.5(10) . . ?
C3H C3G H3G1 108.4 . . ?
C3F C3G H3G1 108.4 . . ?
C3H C3G H3G2 108.4 . . ?
C3F C3G H3G2 108.4 . . ?
H3G1 C3G H3G2 107.5 . . ?
C3A C3H C3G 114.1(10) . . ?
C3A C3H H3H1 108.7 . . ?
C3G C3H H3H1 108.7 . . ?
C3A C3H H3H2 108.7 . . ?
C3G C3H H3H2 108.7 . . ?
H3H1 C3H H3H2 107.6 . . ?
N4 C4A C4H 107.7(10) . . ?
N4 C4A C4B 107.1(10) . . ?
C4H C4A C4B 116.7(11) . . ?
N4 C4A H4 108.4 . . ?
C4H C4A H4 108.4 . . ?
C4B C4A H4 108.4 . . ?
C4A C4B C4C 116.4(11) . . ?
C4A C4B H4B1 108.2 . . ?
C4C C4B H4B1 108.2 . . ?
C4A C4B H4B2 108.2 . . ?
C4C C4B H4B2 108.2 . . ?
H4B1 C4B H4B2 107.3 . . ?
C4D C4C C4B 115.0(12) . . ?
C4D C4C H4C1 108.5 . . ?
C4B C4C H4C1 108.5 . . ?
C4D C4C H4C2 108.5 . . ?
C4B C4C H4C2 108.5 . . ?
H4C1 C4C H4C2 107.5 . . ?
C4E C4D C4C 115.0(13) . . ?
C4E C4D H4D1 108.5 . . ?
C4C C4D H4D1 108.5 . . ?
C4E C4D H4D2 108.5 . . ?
C4C C4D H4D2 108.5 . . ?
H4D1 C4D H4D2 107.5 . . ?
C4D C4E C4F 118.8(13) . . ?
C4D C4E H4E1 107.6 . . ?
C4F C4E H4E1 107.6 . . ?
C4D C4E H4E2 107.6 . . ?
C4F C4E H4E2 107.6 . . ?
H4E1 C4E H4E2 107 . . ?
C4E C4F C4G 113.7(13) . . ?
C4E C4F H4F1 108.8 . . ?
C4G C4F H4F1 108.8 . . ?
C4E C4F H4F2 108.8 . . ?
C4G C4F H4F2 108.8 . . ?
H4F1 C4F H4F2 107.7 . . ?
C4F C4G C4H 115.0(12) . . ?
C4F C4G H4G1 108.5 . . ?
C4H C4G H4G1 108.5 . . ?
C4F C4G H4G2 108.5 . . ?
C4H C4G H4G2 108.5 . . ?
H4G1 C4G H4G2 107.5 . . ?
C4A C4H C4G 113.8(11) . . ?
C4A C4H H4H1 108.8 . . ?
C4G C4H H4H1 108.8 . . ?
C4A C4H H4H2 108.8 . . ?
C4G C4H H4H2 108.8 . . ?
H4H1 C4H H4H2 107.7 . . ?
C5H C5A N5 106.9(9) . . ?
C5H C5A C5B 117.1(11) . . ?
N5 C5A C5B 107.7(9) . . ?
C5H C5A H5 108.3 . . ?
N5 C5A H5 108.3 . . ?
C5B C5A H5 108.3 . . ?
C5A C5B C5C 116.4(10) . . ?
C5A C5B H5B1 108.2 . . ?
C5C C5B H5B1 108.2 . . ?
C5A C5B H5B2 108.2 . . ?
C5C C5B H5B2 108.2 . . ?
H5B1 C5B H5B2 107.3 . . ?
C5D C5C C5B 116.0(11) . . ?
C5D C5C H5C1 108.3 . . ?
C5B C5C H5C1 108.3 . . ?
C5D C5C H5C2 108.3 . . ?
C5B C5C H5C2 108.3 . . ?
H5C1 C5C H5C2 107.4 . . ?
C5E C5D C5C 117.6(12) . . ?
C5E C5D H5D1 107.9 . . ?
C5C C5D H5D1 107.9 . . ?
C5E C5D H5D2 107.9 . . ?
C5C C5D H5D2 107.9 . . ?
H5D1 C5D H5D2 107.2 . . ?
C5D C5E C5F 118.2(12) . . ?
C5D C5E H5E1 107.7 . . ?
C5F C5E H5E1 107.7 . . ?
C5D C5E H5E2 107.8 . . ?
C5F C5E H5E2 107.8 . . ?
H5E1 C5E H5E2 107.1 . . ?
C5E C5F C5G 117.4(12) . . ?
C5E C5F H5F1 107.9 . . ?
C5G C5F H5F1 107.9 . . ?
C5E C5F H5F2 107.9 . . ?
C5G C5F H5F2 108 . . ?
H5F1 C5F H5F2 107.2 . . ?
C5H C5G C5F 115.3(11) . . ?
C5H C5G H5G1 108.5 . . ?
C5F C5G H5G1 108.5 . . ?
C5H C5G H5G2 108.5 . . ?
C5F C5G H5G2 108.5 . . ?
H5G1 C5G H5G2 107.5 . . ?
C5A C5H C5G 117.1(10) . . ?
C5A C5H H5H1 108 . . ?
C5G C5H H5H1 108 . . ?
C5A C5H H5H2 108 . . ?
C5G C5H H5H2 108 . . ?
H5H1 C5H H5H2 107.3 . . ?
N6 C6A C6B 107.2(9) . . ?
N6 C6A C6H 105.6(9) . . ?
C6B C6A C6H 117.3(10) . . ?
N6 C6A H6 108.8 . . ?
C6B C6A H6 108.8 . . ?
C6H C6A H6 108.8 . . ?
C6A C6B C6C 114.3(10) . . ?
C6A C6B H6B1 108.7 . . ?
C6C C6B H6B1 108.7 . . ?
C6A C6B H6B2 108.7 . . ?
C6C C6B H6B2 108.7 . . ?
H6B1 C6B H6B2 107.6 . . ?
C6D C6C C6B 116.3(10) . . ?
C6D C6C H6C1 108.2 . . ?
C6B C6C H6C1 108.2 . . ?
C6D C6C H6C2 108.2 . . ?
C6B C6C H6C2 108.2 . . ?
H6C1 C6C H6C2 107.4 . . ?
C6C C6D C6E 115.1(11) . . ?
C6C C6D H6D1 108.5 . . ?
C6E C6D H6D1 108.5 . . ?
C6C C6D H6D2 108.5 . . ?
C6E C6D H6D2 108.5 . . ?
H6D1 C6D H6D2 107.5 . . ?
C6D C6E C6F 119.2(11) . . ?
C6D C6E H6E1 107.5 . . ?
C6F C6E H6E1 107.5 . . ?
C6D C6E H6E2 107.5 . . ?
C6F C6E H6E2 107.5 . . ?
H6E1 C6E H6E2 107 . . ?
C6G C6F C6E 117.3(11) . . ?
C6G C6F H6F1 108 . . ?
C6E C6F H6F1 108 . . ?
C6G C6F H6F2 108 . . ?
C6E C6F H6F2 108 . . ?
H6F1 C6F H6F2 107.2 . . ?
C6F C6G C6H 115.2(10) . . ?
C6F C6G H6G1 108.5 . . ?
C6H C6G H6G1 108.5 . . ?
C6F C6G H6G2 108.5 . . ?
C6H C6G H6G2 108.5 . . ?
H6G1 C6G H6G2 107.5 . . ?
C6A C6H C6G 114.9(10) . . ?
C6A C6H H6H1 108.5 . . ?
C6G C6H H6H1 108.5 . . ?
C6A C6H H6H2 108.5 . . ?
C6G C6H H6H2 108.5 . . ?
H6H1 C6H H6H2 107.5 . . ?
N7 C7A C7B 111.6(12) . . ?
N7 C7A C7H 109.0(11) . . ?
C7B C7A C7H 116.7(12) . . ?
N7 C7A H7 106.3 . . ?
C7B C7A H7 106.3 . . ?
C7H C7A H7 106.3 . . ?
C7C C7B C7A 120.5(13) . . ?
C7C C7B H7B1 107.2 . . ?
C7A C7B H7B1 107.2 . . ?
C7C C7B H7B2 107.2 . . ?
C7A C7B H7B2 107.2 . . ?
H7B1 C7B H7B2 106.8 . . ?
C7B C7C C7D 117.2(13) . . ?
C7B C7C H7C1 108 . . ?
C7D C7C H7C1 108 . . ?
C7B C7C H7C2 108 . . ?
C7D C7C H7C2 108 . . ?
H7C1 C7C H7C2 107.2 . . ?
C7C C7D C7E 113.1(13) . . ?
C7C C7D H7D1 109 . . ?
C7E C7D H7D1 109 . . ?
C7C C7D H7D2 109 . . ?
C7E C7D H7D2 109 . . ?
H7D1 C7D H7D2 107.8 . . ?
C7F C7E C7D 115.9(13) . . ?
C7F C7E H7E1 108.3 . . ?
C7D C7E H7E1 108.3 . . ?
C7F C7E H7E2 108.3 . . ?
C7D C7E H7E2 108.3 . . ?
H7E1 C7E H7E2 107.4 . . ?
C7E C7F C7G 119.6(14) . . ?
C7E C7F H7F1 107.4 . . ?
C7G C7F H7F1 107.4 . . ?
C7E C7F H7F2 107.4 . . ?
C7G C7F H7F2 107.4 . . ?
H7F1 C7F H7F2 106.9 . . ?
C7F C7G C7H 114.2(12) . . ?
C7F C7G H7G1 108.7 . . ?
C7H C7G H7G1 108.7 . . ?
C7F C7G H7G2 108.7 . . ?
C7H C7G H7G2 108.7 . . ?
H7G1 C7G H7G2 107.6 . . ?
C7A C7H C7G 115.3(12) . . ?
C7A C7H H7H1 108.4 . . ?
C7G C7H H7H1 108.4 . . ?
C7A C7H H7H2 108.4 . . ?
C7G C7H H7H2 108.5 . . ?
H7H1 C7H H7H2 107.5 . . ?
C8B C8A C8H 119.6(13) . . ?
C8B C8A N8 100.7(13) . . ?
C8H C8A N8 101.0(14) . . ?
C8B C8A H8 111.4 . . ?
C8H C8A H8 111.4 . . ?
N8 C8A H8 111.5 . . ?
C8C C8B C8A 121.7(13) . . ?
C8C C8B H8B1 106.8 . . ?
C8A C8B H8B1 106.8 . . ?
C8C C8B H8B2 107.3 . . ?
C8A C8B H8B2 106.8 . . ?
H8B1 C8B H8B2 106.7 . . ?
C8B C8C C8D 113.2(13) . . ?
C8B C8C H8C1 108.7 . . ?
C8D C8C H8C1 108.5 . . ?
C8B C8C H8C2 109.3 . . ?
C8D C8C H8C2 109.2 . . ?
H8C1 C8C H8C2 107.7 . . ?
C8E C8D C8C 124.5(11) . . ?
C8E C8D H8D1 106.3 . . ?
C8C C8D H8D1 106.5 . . ?
C8E C8D H8D2 105.7 . . ?
C8C C8D H8D2 106.4 . . ?
H8D1 C8D H8D2 106.4 . . ?
C8D C8E C8F 120.0(11) . . ?
C8D C8E H8E1 107.9 . . ?
C8F C8E H8E1 107.1 . . ?
C8D C8E H8E2 107.2 . . ?
C8F C8E H8E2 107.1 . . ?
H8E1 C8E H8E2 106.9 . . ?
C8G C8F C8E 114.9(10) . . ?
C8G C8F H8F1 107.8 . . ?
C8E C8F H8F1 108.3 . . ?
C8G C8F H8F2 109 . . ?
C8E C8F H8F2 109.1 . . ?
H8F1 C8F H8F2 107.6 . . ?
C8F C8G C8H 130.0(10) . . ?
C8F C8G H8G1 104.2 . . ?
C8H C8G H8G1 104.5 . . ?
C8F C8G H8G2 105.5 . . ?
C8H C8G H8G2 104.9 . . ?
H8G1 C8G H8G2 105.8 . . ?
C8A C8H C8G 111.4(13) . . ?
C8A C8H H8H1 109.3 . . ?
C8G C8H H8H1 109.5 . . ?
C8A C8H H8H2 109.3 . . ?
C8G C8H H8H2 109.4 . . ?
H8H1 C8H H8H2 108 . . ?
N9 C9A C9H 111.3(14) . . ?
N9 C9A C9B 111.7(14) . . ?
C9H C9A C9B 123.1(12) . . ?
N9 C9A H9 102.5 . . ?
C9H C9A H9 102.6 . . ?
C9B C9A H9 102.6 . . ?
C9C C9B C9A 116.6(13) . . ?
C9C C9B H9B1 108.1 . . ?
C9A C9B H9B1 108.1 . . ?
C9C C9B H9B2 108.2 . . ?
C9A C9B H9B2 108.2 . . ?
H9B1 C9B H9B2 107.3 . . ?
C9B C9C C9D 113.7(13) . . ?
C9B C9C H9C1 108.8 . . ?
C9D C9C H9C1 108.8 . . ?
C9B C9C H9C2 108.8 . . ?
C9D C9C H9C2 108.8 . . ?
H9C1 C9C H9C2 107.7 . . ?
C9C C9D C9E 112.8(13) . . ?
C9C C9D H9D1 109 . . ?
C9E C9D H9D1 109.1 . . ?
C9C C9D H9D2 109 . . ?
C9E C9D H9D2 109 . . ?
H9D1 C9D H9D2 107.8 . . ?
C9D C9E C9F 107.7(12) . . ?
C9D C9E H9E1 110.1 . . ?
C9F C9E H9E1 110.2 . . ?
C9D C9E H9E2 110.2 . . ?
C9F C9E H9E2 110.2 . . ?
H9E1 C9E H9E2 108.5 . . ?
C9G C9F C9E 116.9(12) . . ?
C9G C9F H9F1 108.2 . . ?
C9E C9F H9F1 108.1 . . ?
C9G C9F H9F2 108 . . ?
C9E C9F H9F2 108 . . ?
H9F1 C9F H9F2 107.3 . . ?
C9F C9G C9H 124.2(11) . . ?
C9F C9G H9G1 106.4 . . ?
C9H C9G H9G1 106.4 . . ?
C9F C9G H9G2 106.1 . . ?
C9H C9G H9G2 106.2 . . ?
H9G1 C9G H9G2 106.4 . . ?
C9A C9H C9G 114.6(13) . . ?
C9A C9H H9H1 108.6 . . ?
C9G C9H H9H1 108.6 . . ?
C9A C9H H9H2 108.7 . . ?
C9G C9H H9H2 108.6 . . ?
H9H1 C9H H9H2 107.6 . . ?
N10 C10A C10H 109.2(15) . . ?
N10 C10A C10B 110.3(14) . . ?
C10H C10A C10B 117.8(17) . . ?
N10 C10A H10 106.3 . . ?
C10H C10A H10 106.3 . . ?
C10B C10A H10 106.3 . . ?
C10C C10B C10A 116.9(17) . . ?
C10C C10B H10D 108.1 . . ?
C10A C10B H10D 108.1 . . ?
C10C C10B H10E 108.1 . . ?
C10A C10B H10E 108.1 . . ?
H10D C10B H10E 107.3 . . ?
C10B C10C C10D 114.4(16) . . ?
C10B C10C H10F 108.7 . . ?
C10D C10C H10F 108.6 . . ?
C10B C10C H10G 108.7 . . ?
C10D C10C H10G 108.7 . . ?
H10F C10C H10G 107.6 . . ?
C10E C10D C10C 123.5(19) . . ?
C10E C10D H10H 106.4 . . ?
C10C C10D H10H 106.4 . . ?
C10E C10D H10I 106.4 . . ?
C10C C10D H10I 106.4 . . ?
H10H C10D H10I 106.5 . . ?
C10F C10E C10D 120.7(19) . . ?
C10F C10E H10J 107.1 . . ?
C10D C10E H10J 107.1 . . ?
C10F C10E H10K 107.1 . . ?
C10D C10E H10K 107.2 . . ?
H10J C10E H10K 106.8 . . ?
C10G C10F C10E 123.1(19) . . ?
C10G C10F H10L 106.6 . . ?
C10E C10F H10L 106.5 . . ?
C10G C10F H10M 106.5 . . ?
C10E C10F H10M 106.5 . . ?
H10L C10F H10M 106.5 . . ?
C10F C10G C10H 114.5(17) . . ?
C10F C10G H10N 108.6 . . ?
C10H C10G H10N 108.7 . . ?
C10F C10G H10O 108.6 . . ?
C10H C10G H10O 108.6 . . ?
H10N C10G H10O 107.6 . . ?
C10A C10H C10G 115.1(16) . . ?
C10A C10H H10P 108.5 . . ?
C10G C10H H10P 108.5 . . ?
C10A C10H H10Q 108.5 . . ?
C10G C10H H10Q 108.5 . . ?
H10P C10H H10Q 107.5 . . ?
C1A N1 H1A 109.5 . . ?
C1A N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1A N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2A N2 H2A 109.5 . . ?
C2A N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C2A N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C3A N3 H3A 109.5 . . ?
C3A N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C3A N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C4A N4 H4A 109.5 . . ?
C4A N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
C4A N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C5A N5 H5A 109.5 . . ?
C5A N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
C5A N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C6A N6 H6A 109.5 . . ?
C6A N6 H6B 109.5 . . ?
H6A N6 H6B 109.5 . . ?
C6A N6 H6C 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C7A N7 H7A 109.5 . . ?
C7A N7 H7B 109.5 . . ?
H7A N7 H7B 109.5 . . ?
C7A N7 H7C 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
C8A N8 H8A 109.5 . . ?
C8A N8 H8B 109.5 . . ?
H8A N8 H8B 109.5 . . ?
C8A N8 H8C 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?
C9A N9 H9A 109.5 . . ?
C9A N9 H9B 109.5 . . ?
H9A N9 H9B 109.5 . . ?
C9A N9 H9C 109.5 . . ?
H9A N9 H9C 109.5 . . ?
H9B N9 H9C 109.5 . . ?
C10A N10 H10A 109.5 . . ?
C10A N10 H10B 109.5 . . ?
H10A N10 H10B 109.5 . . ?
C10A N10 H10C 109.5 . . ?
H10A N10 H10C 109.5 . . ?
H10B N10 H10C 109.5 . . ?
Pb1 Br1 Pb4 144.96(4) . 1_455 ?
Pb1 Br3 Pb4 144.70(5) . . ?
Pb2 Br4 Pb1 161.71(5) . . ?
Pb2 Br7 Pb3 179.32(6) . 1_455 ?
Pb2 Br8 Pb3 157.39(5) . 2_666 ?
Pb2 Br9 Pb3 178.37(6) . . ?
Br2 Pb1 Br5 88.07(4) . . ?
Br2 Pb1 Br3 91.68(4) . . ?
Br5 Pb1 Br3 86.12(4) . . ?
Br2 Pb1 Br6 89.09(4) . . ?
Br5 Pb1 Br6 177.16(4) . . ?
Br3 Pb1 Br6 94.03(4) . . ?
Br2 Pb1 Br1 91.61(4) . . ?
Br5 Pb1 Br1 87.11(4) . . ?
Br3 Pb1 Br1 172.37(4) . . ?
Br6 Pb1 Br1 92.91(4) . . ?
Br2 Pb1 Br4 177.84(4) . . ?
Br5 Pb1 Br4 89.80(4) . . ?
Br3 Pb1 Br4 88.52(3) . . ?
Br6 Pb1 Br4 93.04(4) . . ?
Br1 Pb1 Br4 87.94(3) . . ?
Br7 Pb2 Br9 175.86(4) . . ?
Br7 Pb2 Br10 88.23(4) . . ?
Br9 Pb2 Br10 88.43(4) . . ?
Br7 Pb2 Br4 88.82(4) . . ?
Br9 Pb2 Br4 88.67(4) . . ?
Br10 Pb2 Br4 89.01(4) . . ?
Br7 Pb2 Br11 91.06(4) . . ?
Br9 Pb2 Br11 91.80(4) . . ?
Br10 Pb2 Br11 170.19(4) . . ?
Br4 Pb2 Br11 81.19(4) . . ?
Br7 Pb2 Br8 90.97(4) . . ?
Br9 Pb2 Br8 91.22(4) . . ?
Br10 Pb2 Br8 85.57(4) . . ?
Br4 Pb2 Br8 174.59(4) . . ?
Br11 Pb2 Br8 104.23(4) . . ?
Br12 Pb3 Br14 95.75(4) . . ?
Br12 Pb3 Br7 91.04(4) . 1_655 ?
Br14 Pb3 Br7 88.70(4) . 1_655 ?
Br12 Pb3 Br9 90.89(4) . . ?
Br14 Pb3 Br9 88.76(4) . . ?
Br7 Pb3 Br9 176.96(4) 1_655 . ?
Br12 Pb3 Br13 83.96(4) . . ?
Br14 Pb3 Br13 179.55(4) . . ?
Br7 Pb3 Br13 90.96(4) 1_655 . ?
Br9 Pb3 Br13 91.59(4) . . ?
Br12 Pb3 Br8 179.37(4) . 2_666 ?
Br14 Pb3 Br8 84.87(4) . 2_666 ?
Br7 Pb3 Br8 88.93(4) 1_655 2_666 ?
Br9 Pb3 Br8 89.16(4) . 2_666 ?
Br13 Pb3 Br8 95.42(4) . 2_666 ?
Br15 Pb4 Br16 84.36(4) . . ?
Br15 Pb4 Br18 92.68(4) . . ?
Br16 Pb4 Br18 92.97(5) . . ?
Br15 Pb4 Br17 92.31(5) . . ?
Br16 Pb4 Br17 90.55(5) . . ?
Br18 Pb4 Br17 174.15(5) . . ?
Br15 Pb4 Br3 80.76(4) . . ?
Br16 Pb4 Br3 165.08(4) . . ?
Br18 Pb4 Br3 88.85(4) . . ?
Br17 Pb4 Br3 88.94(4) . . ?
Br15 Pb4 Br1 165.37(4) . 1_655 ?
Br16 Pb4 Br1 81.01(4) . 1_655 ?
Br18 Pb4 Br1 88.06(4) . 1_655 ?
Br17 Pb4 Br1 87.88(4) . 1_655 ?
Br3 Pb4 Br1 113.86(3) . 1_655 ?
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
C1A N1 1.49(2) . ?
C1A C1H 1.537(8) . ?
C1A C1B 1.539(8) . ?
C1A H1 1 . ?
C1B C1C 1.507(9) . ?
C1B H1B1 0.99 . ?
C1B H1B2 0.99 . ?
C1C C1D 1.531(8) . ?
C1C H1C1 0.99 . ?
C1C H1C2 0.99 . ?
C1D C1E 1.526(9) . ?
C1D H1D1 0.99 . ?
C1D H1D2 0.99 . ?
C1E C1F 1.531(8) . ?
C1E H1E1 0.99 . ?
C1E H1E2 0.99 . ?
C1F C1G 1.533(8) . ?
C1F H1F1 0.99 . ?
C1F H1F2 0.99 . ?
C1G C1H 1.537(9) . ?
C1G H1G1 0.99 . ?
C1G H1G2 0.99 . ?
C1H H1H1 0.99 . ?
C1H H1H2 0.99 . ?
C2A N2 1.448(17) . ?
C2A C2H 1.517(9) . ?
C2A C2B 1.534(9) . ?
C2A H2 1 . ?
C2B C2C 1.540(9) . ?
C2B H2B1 0.99 . ?
C2B H2B2 0.99 . ?
C2C C2D 1.526(9) . ?
C2C H2C1 0.99 . ?
C2C H2C2 0.99 . ?
C2D C2E 1.527(10) . ?
C2D H2D1 0.99 . ?
C2D H2D2 0.99 . ?
C2E C2F 1.515(10) . ?
C2E H2E1 0.99 . ?
C2E H2E2 0.99 . ?
C2F C2G 1.524(10) . ?
C2F H2F1 0.99 . ?
C2F H2F2 0.99 . ?
C2G C2H 1.514(10) . ?
C2G H2G1 0.99 . ?
C2G H2G2 0.99 . ?
C2H H2H1 0.99 . ?
C2H H2H2 0.99 . ?
C3A N3 1.506(16) . ?
C3A C3H 1.527(9) . ?
C3A C3B 1.538(9) . ?
C3A H3 1 . ?
C3B C3C 1.535(9) . ?
C3B H3B1 0.99 . ?
C3B H3B2 0.99 . ?
C3C C3D 1.540(9) . ?
C3C H3C1 0.99 . ?
C3C H3C2 0.99 . ?
C3D C3E 1.542(9) . ?
C3D H3D1 0.99 . ?
C3D H3D2 0.99 . ?
C3E C3F 1.544(9) . ?
C3E H3E1 0.99 . ?
C3E H3E2 0.99 . ?
C3F C3G 1.545(9) . ?
C3F H3F1 0.99 . ?
C3F H3F2 0.99 . ?
C3G C3H 1.533(9) . ?
C3G H3G1 0.99 . ?
C3G H3G2 0.99 . ?
C3H H3H1 0.99 . ?
C3H H3H2 0.99 . ?
C4A N4 1.510(17) . ?
C4A C4H 1.530(9) . ?
C4A C4B 1.532(9) . ?
C4A H4 1 . ?
C4B C4C 1.546(9) . ?
C4B H4B1 0.99 . ?
C4B H4B2 0.99 . ?
C4C C4D 1.543(9) . ?
C4C H4C1 0.99 . ?
C4C H4C2 0.99 . ?
C4D C4E 1.535(9) . ?
C4D H4D1 0.99 . ?
C4D H4D2 0.99 . ?
C4E C4F 1.540(9) . ?
C4E H4E1 0.99 . ?
C4E H4E2 0.99 . ?
C4F C4G 1.542(9) . ?
C4F H4F1 0.99 . ?
C4F H4F2 0.99 . ?
C4G C4H 1.542(9) . ?
C4G H4G1 0.99 . ?
C4G H4G2 0.99 . ?
C4H H4H1 0.99 . ?
C4H H4H2 0.99 . ?
C5A C5H 1.530(8) . ?
C5A N5 1.531(17) . ?
C5A C5B 1.535(8) . ?
C5A H5 1 . ?
C5B C5C 1.535(8) . ?
C5B H5B1 0.99 . ?
C5B H5B2 0.99 . ?
C5C C5D 1.532(8) . ?
C5C H5C1 0.99 . ?
C5C H5C2 0.99 . ?
C5D C5E 1.530(8) . ?
C5D H5D1 0.99 . ?
C5D H5D2 0.99 . ?
C5E C5F 1.532(8) . ?
C5E H5E1 0.99 . ?
C5E H5E2 0.99 . ?
C5F C5G 1.538(8) . ?
C5F H5F1 0.99 . ?
C5F H5F2 0.99 . ?
C5G C5H 1.538(8) . ?
C5G H5G1 0.99 . ?
C5G H5G2 0.99 . ?
C5H H5H1 0.99 . ?
C5H H5H2 0.99 . ?
C6A N6 1.517(15) . ?
C6A C6B 1.532(9) . ?
C6A C6H 1.539(9) . ?
C6A H6 1 . ?
C6B C6C 1.534(9) . ?
C6B H6B1 0.99 . ?
C6B H6B2 0.99 . ?
C6C C6D 1.526(9) . ?
C6C H6C1 0.99 . ?
C6C H6C2 0.99 . ?
C6D C6E 1.537(9) . ?
C6D H6D1 0.99 . ?
C6D H6D2 0.99 . ?
C6E C6F 1.550(9) . ?
C6E H6E1 0.99 . ?
C6E H6E2 0.99 . ?
C6F C6G 1.532(9) . ?
C6F H6F1 0.99 . ?
C6F H6F2 0.99 . ?
C6G C6H 1.543(9) . ?
C6G H6G1 0.99 . ?
C6G H6G2 0.99 . ?
C6H H6H1 0.99 . ?
C6H H6H2 0.99 . ?
C7A N7 1.476(18) . ?
C7A C7B 1.528(8) . ?
C7A C7H 1.532(9) . ?
C7A H7 1 . ?
C7B C7C 1.522(8) . ?
C7B H7B1 0.99 . ?
C7B H7B2 0.99 . ?
C7C C7D 1.531(9) . ?
C7C H7C1 0.99 . ?
C7C H7C2 0.99 . ?
C7D C7E 1.532(8) . ?
C7D H7D1 0.99 . ?
C7D H7D2 0.99 . ?
C7E C7F 1.529(9) . ?
C7E H7E1 0.99 . ?
C7E H7E2 0.99 . ?
C7F C7G 1.534(9) . ?
C7F H7F1 0.99 . ?
C7F H7F2 0.99 . ?
C7G C7H 1.541(8) . ?
C7G H7G1 0.99 . ?
C7G H7G2 0.99 . ?
C7H H7H1 0.99 . ?
C7H H7H2 0.99 . ?
C8A C8B 1.494(9) . ?
C8A C8H 1.513(10) . ?
C8A N8 1.55(2) . ?
C8A H8 1 . ?
C8B C8C 1.495(10) . ?
C8B H8B1 0.99 . ?
C8B H8B2 0.99 . ?
C8C C8D 1.532(10) . ?
C8C H8C1 0.99 . ?
C8C H8C2 0.99 . ?
C8D C8E 1.511(9) . ?
C8D H8D1 0.99 . ?
C8D H8D2 0.99 . ?
C8E C8F 1.515(10) . ?
C8E H8E1 0.99 . ?
C8E H8E2 0.99 . ?
C8F C8G 1.482(9) . ?
C8F H8F1 0.99 . ?
C8F H8F2 0.99 . ?
C8G C8H 1.506(10) . ?
C8G H8G1 0.99 . ?
C8G H8G2 0.99 . ?
C8H H8H1 0.99 . ?
C8H H8H2 0.99 . ?
C9A N9 1.45(2) . ?
C9A C9H 1.488(10) . ?
C9A C9B 1.511(9) . ?
C9A H9 1 . ?
C9B C9C 1.510(10) . ?
C9B H9B1 0.99 . ?
C9B H9B2 0.99 . ?
C9C C9D 1.518(10) . ?
C9C H9C1 0.99 . ?
C9C H9C2 0.99 . ?
C9D C9E 1.531(10) . ?
C9D H9D1 0.99 . ?
C9D H9D2 0.99 . ?
C9E C9F 1.541(10) . ?
C9E H9E1 0.99 . ?
C9E H9E2 0.99 . ?
C9F C9G 1.475(9) . ?
C9F H9F1 0.99 . ?
C9F H9F2 0.99 . ?
C9G C9H 1.520(10) . ?
C9G H9G1 0.99 . ?
C9G H9G2 0.99 . ?
C9H H9H1 0.99 . ?
C9H H9H2 0.99 . ?
C10A N10 1.45(2) . ?
C10A C10H 1.526(10) . ?
C10A C10B 1.542(10) . ?
C10A H10 1 . ?
C10B C10C 1.538(10) . ?
C10B H10D 0.99 . ?
C10B H10E 0.99 . ?
C10C C10D 1.539(10) . ?
C10C H10F 0.99 . ?
C10C H10G 0.99 . ?
C10D C10E 1.536(10) . ?
C10D H10H 0.99 . ?
C10D H10I 0.99 . ?
C10E C10F 1.532(10) . ?
C10E H10J 0.99 . ?
C10E H10K 0.99 . ?
C10F C10G 1.530(10) . ?
C10F H10L 0.99 . ?
C10F H10M 0.99 . ?
C10G C10H 1.536(10) . ?
C10G H10N 0.99 . ?
C10G H10O 0.99 . ?
C10H H10P 0.99 . ?
C10H H10Q 0.99 . ?
N1 H1A 0.91 . ?
N1 H1B 0.91 . ?
N1 H1C 0.91 . ?
N2 H2A 0.91 . ?
N2 H2B 0.91 . ?
N2 H2C 0.91 . ?
N3 H3A 0.91 . ?
N3 H3B 0.91 . ?
N3 H3C 0.91 . ?
N4 H4A 0.91 . ?
N4 H4B 0.91 . ?
N4 H4C 0.91 . ?
N5 H5A 0.91 . ?
N5 H5B 0.91 . ?
N5 H5C 0.91 . ?
N6 H6A 0.91 . ?
N6 H6B 0.91 . ?
N6 H6C 0.91 . ?
N7 H7A 0.91 . ?
N7 H7B 0.91 . ?
N7 H7C 0.91 . ?
N8 H8A 0.91 . ?
N8 H8B 0.91 . ?
N8 H8C 0.91 . ?
N9 H9A 0.91 . ?
N9 H9B 0.91 . ?
N9 H9C 0.91 . ?
N10 H10A 0.91 . ?
N10 H10B 0.91 . ?
N10 H10C 0.91 . ?
Br1 Pb1 3.0572(13) . ?
Br1 Pb4 3.4554(14) 1_455 ?
Br2 Pb1 2.8469(14) . ?
Br3 Pb1 3.0289(13) . ?
Br3 Pb4 3.3623(13) . ?
Br4 Pb2 3.0104(13) . ?
Br4 Pb1 3.1877(13) . ?
Br5 Pb1 3.0249(15) . ?
Br6 Pb1 3.0330(15) . ?
Br7 Pb2 2.9412(12) . ?
Br7 Pb3 2.9505(12) 1_455 ?
Br8 Pb2 3.0960(13) . ?
Br8 Pb3 3.2172(13) 2_666 ?
Br9 Pb2 2.9443(12) . ?
Br9 Pb3 2.9562(12) . ?
Br10 Pb2 2.9567(15) . ?
Br11 Pb2 3.0268(14) . ?
Br12 Pb3 2.9216(13) . ?
Br13 Pb3 3.0554(14) . ?
Br14 Pb3 2.9421(14) . ?
Br15 Pb4 2.8271(15) . ?
Br16 Pb4 2.8558(15) . ?
Br17 Pb4 3.0353(16) . ?
Br18 Pb4 3.0031(16) . ?
Pb3 Br7 2.9505(13) 1_655 ?
Pb3 Br8 3.2172(13) 2_666 ?
Pb4 Br1 3.4554(14) 1_655 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Br4 0.91 2.82 3.562(11) 140 .
N1 H1A Br9 0.91 3.02 3.649(12) 127.6 .
N1 H1B Br13 0.91 2.48 3.382(11) 174.1 .
N1 H1C Br3 0.91 2.66 3.467(12) 148.9 .
N2 H2A Br1 0.91 2.87 3.476(11) 125.6 .
N2 H2A Br12 0.91 3.13 3.783(11) 129.9 1_455
N2 H2B Br13 0.91 2.55 3.368(11) 150 1_455
N2 H2C Br4 0.91 2.7 3.546(12) 154.2 .
N3 H3A Br14 0.91 2.67 3.432(10) 141.5 .
N3 H3B Br8 0.91 2.79 3.679(10) 167.2 1_655
N3 H3C Br10 0.91 2.61 3.421(11) 148.4 2_666
N4 H4A Br11 0.91 2.71 3.444(12) 138.5 .
N4 H4B Br12 0.91 2.69 3.582(12) 168.4 1_455
N4 H4C Br1 0.91 2.96 3.558(11) 124.8 .
N4 H4C Br5 0.91 3.02 3.780(12) 142.2 .
N5 H5A Br5 0.91 2.95 3.702(11) 140.4 .
N5 H5A Br3 0.91 2.95 3.600(11) 129.8 .
N5 H5B Br12 0.91 2.69 3.591(11) 170.7 .
N5 H5C Br11 0.91 2.66 3.433(10) 143.3 .
N6 H6A Br10 0.91 2.7 3.469(10) 143.2 2_666
N6 H6B Br8 0.91 2.83 3.708(11) 163.6 .
N6 H6C Br14 0.91 2.63 3.418(10) 145.2 .
N7 H7A Br15 0.91 2.7 3.354(13) 129.2 .
N7 H7A Br2 0.91 2.9 3.619(13) 136.5 .
N7 H7B Br18 0.91 2.55 3.445(11) 166.6 .
N7 H7C Br5 0.91 2.73 3.541(11) 148.6 .
N8 H8A Br5 0.91 2.76 3.594(15) 152.4 .
N8 H8B Br18 0.91 2.53 3.431(13) 171.5 1_455
N8 H8C Br16 0.91 2.71 3.346(16) 128.3 1_455
N8 H8C Br2 0.91 2.86 3.553(13) 134.1 .
N9 H9A Br6 0.91 2.55 3.385(12) 152.4 .
N9 H9B Br17 0.91 2.43 3.339(13) 175.5 .
N9 H9C Br15 0.91 2.66 3.341(13) 131.9 .
N10 H10A Br17 0.91 2.66 3.350(13) 133.7 .
N10 H10B Br6 0.91 2.5 3.361(12) 158.3 1_655
N10 H10C Br16 0.91 2.45 3.296(13) 153.8 .
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
N1 C1A C1B C1C 173.8(14) . . . . ?
C1H C1A C1B C1C 63(2) . . . . ?
C1A C1B C1C C1D -73(2) . . . . ?
C1B C1C C1D C1E 105.8(16) . . . . ?
C1C C1D C1E C1F -98.9(15) . . . . ?
C1D C1E C1F C1G 72(2) . . . . ?
C1E C1F C1G C1H -75.6(19) . . . . ?
C1F C1G C1H C1A 101.0(15) . . . . ?
N1 C1A C1H C1G 164.6(12) . . . . ?
C1B C1A C1H C1G -89.9(17) . . . . ?
N2 C2A C2B C2C -166.0(12) . . . . ?
C2H C2A C2B C2C 65.7(19) . . . . ?
C2A C2B C2C C2D -60(2) . . . . ?
C2B C2C C2D C2E -49(2) . . . . ?
C2C C2D C2E C2F 90.9(19) . . . . ?
C2D C2E C2F C2G -43(3) . . . . ?
C2E C2F C2G C2H 43(3) . . . . ?
C2F C2G C2H C2A -87(2) . . . . ?
N2 C2A C2H C2G -89.5(17) . . . . ?
C2B C2A C2H C2G 37(2) . . . . ?
N3 C3A C3B C3C -170.9(10) . . . . ?
C3H C3A C3B C3C 69.4(15) . . . . ?
C3A C3B C3C C3D 42.3(16) . . . . ?
C3B C3C C3D C3E -99.1(15) . . . . ?
C3C C3D C3E C3F 64.4(17) . . . . ?
C3D C3E C3F C3G -63.4(17) . . . . ?
C3E C3F C3G C3H 101.6(14) . . . . ?
N3 C3A C3H C3G 173.3(10) . . . . ?
C3B C3A C3H C3G -66.8(14) . . . . ?
C3F C3G C3H C3A -46.3(15) . . . . ?
N4 C4A C4B C4C -170.1(12) . . . . ?
C4H C4A C4B C4C 69.1(18) . . . . ?
C4A C4B C4C C4D 42.3(18) . . . . ?
C4B C4C C4D C4E -99.3(15) . . . . ?
C4C C4D C4E C4F 66(2) . . . . ?
C4D C4E C4F C4G -66.9(19) . . . . ?
C4E C4F C4G C4H 103.9(15) . . . . ?
N4 C4A C4H C4G 172.4(11) . . . . ?
C4B C4A C4H C4G -67.2(17) . . . . ?
C4F C4G C4H C4A -45.6(17) . . . . ?
C5H C5A C5B C5C 66.8(17) . . . . ?
N5 C5A C5B C5C -172.8(11) . . . . ?
C5A C5B C5C C5D 42.2(18) . . . . ?
C5B C5C C5D C5E -99.0(16) . . . . ?
C5C C5D C5E C5F 64(2) . . . . ?
C5D C5E C5F C5G -65(2) . . . . ?
C5E C5F C5G C5H 99.0(16) . . . . ?
N5 C5A C5H C5G 171.5(11) . . . . ?
C5B C5A C5H C5G -67.7(16) . . . . ?
C5F C5G C5H C5A -40.7(17) . . . . ?
N6 C6A C6B C6C -173.1(10) . . . . ?
C6H C6A C6B C6C 68.4(15) . . . . ?
C6A C6B C6C C6D 45.8(15) . . . . ?
C6B C6C C6D C6E -100.9(13) . . . . ?
C6C C6D C6E C6F 61.9(16) . . . . ?
C6D C6E C6F C6G -63.7(16) . . . . ?
C6E C6F C6G C6H 99.3(13) . . . . ?
N6 C6A C6H C6G 171.2(10) . . . . ?
C6B C6A C6H C6G -69.4(15) . . . . ?
C6F C6G C6H C6A -41.6(15) . . . . ?
N7 C7A C7B C7C 61.6(19) . . . . ?
C7H C7A C7B C7C -65(2) . . . . ?
C7A C7B C7C C7D 64(2) . . . . ?
C7B C7C C7D C7E 44(2) . . . . ?
C7C C7D C7E C7F -101.0(18) . . . . ?
C7D C7E C7F C7G 70(2) . . . . ?
C7E C7F C7G C7H -67(2) . . . . ?
N7 C7A C7H C7G -172.2(12) . . . . ?
C7B C7A C7H C7G -45(2) . . . . ?
C7F C7G C7H C7A 99.1(18) . . . . ?
C8H C8A C8B C8C 64(3) . . . . ?
N8 C8A C8B C8C 173.4(18) . . . . ?
C8A C8B C8C C8D -78(2) . . . . ?
C8B C8C C8D C8E 84(2) . . . . ?
C8C C8D C8E C8F -1(3) . . . . ?
C8D C8E C8F C8G -74(2) . . . . ?
C8E C8F C8G C8H 25(3) . . . . ?
C8B C8A C8H C8G -87(2) . . . . ?
N8 C8A C8H C8G 164.2(13) . . . . ?
C8F C8G C8H C8A 70(3) . . . . ?
N9 C9A C9B C9C 99.4(17) . . . . ?
C9H C9A C9B C9C -37(3) . . . . ?
C9A C9B C9C C9D 99.8(19) . . . . ?
C9B C9C C9D C9E -84(2) . . . . ?
C9C C9D C9E C9F 82.6(18) . . . . ?
C9D C9E C9F C9G -102.0(19) . . . . ?
C9E C9F C9G C9H 39(3) . . . . ?
N9 C9A C9H C9G 164.6(14) . . . . ?
C9B C9A C9H C9G -59(3) . . . . ?
C9F C9G C9H C9A 61(3) . . . . ?
N10 C10A C10B C10C 174.1(16) . . . . ?
C10H C10A C10B C10C 48(3) . . . . ?
C10A C10B C10C C10D 58(3) . . . . ?
C10B C10C C10D C10E -70(3) . . . . ?
C10C C10D C10E C10F -24(3) . . . . ?
C10D C10E C10F C10G 87(3) . . . . ?
C10E C10F C10G C10H -66(3) . . . . ?
N10 C10A C10H C10G 125.7(18) . . . . ?
C10B C10A C10H C10G -107(2) . . . . ?
C10F C10G C10H C10A 68(2) . . . . ?
Pb4 Br3 Pb1 Br2 10.76(9) . . . . ?
Pb4 Br3 Pb1 Br5 98.71(9) . . . . ?
Pb4 Br3 Pb1 Br6 -78.45(9) . . . . ?
Pb4 Br3 Pb1 Br4 -171.39(9) . . . . ?
Pb4 Br1 Pb1 Br2 -9.59(9) 1_455 . . . ?
Pb4 Br1 Pb1 Br5 -97.58(8) 1_455 . . . ?
Pb4 Br1 Pb1 Br6 79.58(8) 1_455 . . . ?
Pb4 Br1 Pb1 Br4 172.52(8) 1_455 . . . ?
Pb2 Br4 Pb1 Br5 -1.08(15) . . . . ?
Pb2 Br4 Pb1 Br3 -87.20(15) . . . . ?
Pb2 Br4 Pb1 Br6 178.85(14) . . . . ?
Pb2 Br4 Pb1 Br1 86.04(15) . . . . ?
Pb1 Br4 Pb2 Br7 -90.71(15) . . . . ?
Pb1 Br4 Pb2 Br9 92.59(15) . . . . ?
Pb1 Br4 Pb2 Br10 -178.96(15) . . . . ?
Pb1 Br4 Pb2 Br11 0.55(14) . . . . ?
Pb3 Br8 Pb2 Br7 -90.52(12) 2_666 . . . ?
Pb3 Br8 Pb2 Br9 85.97(12) 2_666 . . . ?
Pb3 Br8 Pb2 Br10 -2.37(12) 2_666 . . . ?
Pb3 Br8 Pb2 Br11 178.14(11) 2_666 . . . ?
Pb1 Br3 Pb4 Br15 -6.11(9) . . . . ?
Pb1 Br3 Pb4 Br16 -1.8(2) . . . . ?
Pb1 Br3 Pb4 Br18 -99.01(9) . . . . ?
Pb1 Br3 Pb4 Br17 86.40(9) . . . . ?
Pb1 Br3 Pb4 Br1 173.62(8) . . . 1_655 ?
