#------------------------------------------------------------------------------
#$Date: 2020-05-22 01:21:03 +0300 (Fri, 22 May 2020) $
#$Revision: 252250 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/35/4003553.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_4003553
loop_
_publ_author_name
'Febriansyah, Benny'
'Neo, Chong Shern Daniel'
'Giovanni, David'
'Srivastava, Shivani'
'Lekina, Yulia'
'Koh, Teck Ming'
'Li, Yongxin'
'Shen, Ze Xiang'
'Asta, Mark'
'Sum, Tze Chien'
'Mathews, Nripan'
'England, Jason'
_publ_section_title
;
 Targeted Synthesis of Trimeric Organic--Bromoplumbate Hybrids That
 Display Intrinsic, Highly Stokes-Shifted, Broadband Emission
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b03925
_journal_year                    2020
_chemical_formula_sum            'C46 H54 Br12 N12 O2 Pb3 S2'
_chemical_formula_weight         2451.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                103.424(2)
_cell_angle_beta                 91.033(2)
_cell_angle_gamma                93.167(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1106(5)
_cell_length_b                   15.9420(9)
_cell_length_c                   19.7704(10)
_cell_measurement_reflns_used    286
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      24.0743
_cell_measurement_theta_min      2.5208
_cell_volume                     3399.2(3)
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1503
_diffrn_reflns_av_unetI/netI     0.1378
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            59945
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.32
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    14.570
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.527
_refine_diff_density_min         -1.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         14828
_refine_ls_number_restraints     993
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0626
_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)+(0.0263P)²+9.0353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                7986
_reflns_number_total             14828
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm9b03925_si_002.cif
_cod_data_source_block           (3)6[Pb3Br12]
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4003553
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.75203(13) 0.60942(11) 0.51182(8) 0.0350(4) Uani d . . . 1.0 . .
Br Br2 0.93828(14) 0.77923(10) 0.68007(9) 0.0365(4) Uani d . . . 1.0 . .
Br Br3 0.53438(14) 0.76915(10) 0.67437(8) 0.0342(4) Uani d . . . 1.0 . .
Br Br4 0.70309(13) 0.66594(10) 0.82301(8) 0.0329(4) Uani d . . . 1.0 . .
Br Br5 0.91953(13) 0.52096(10) 0.68289(8) 0.0328(4) Uani d . . . 1.0 . .
Br Br6 0.53620(13) 0.49650(10) 0.65732(8) 0.0337(4) Uani d . . . 1.0 . .
Br Br7 0.91073(14) 0.45565(11) 0.87058(8) 0.0349(4) Uani d . . . 1.0 . .
Br Br8 0.75189(14) 0.28736(10) 0.69612(9) 0.0368(4) Uani d . . . 1.0 . .
Br Br9 0.51557(14) 0.41789(11) 0.85059(8) 0.0357(4) Uani d . . . 1.0 . .
Br Br10 0.72123(15) 0.32265(10) 1.01178(8) 0.0368(4) Uani d . . . 1.0 . .
Br Br11 0.53430(16) 0.15957(11) 0.84212(9) 0.0433(4) Uani d . . . 1.0 . .
Br Br12 0.91966(14) 0.17483(11) 0.85741(9) 0.0386(4) Uani d . . . 1.0 . .
C C1 0.7876(14) 0.7148(11) 0.0335(8) 0.039(3) Uani d U . . 1.0 . .
H H1 0.822312 0.772247 0.042345 0.047 Uiso calc U . R 1.0 . .
C C2 0.8540(15) 0.6487(11) 0.0465(9) 0.042(3) Uani d U . . 1.0 . .
H H2 0.934133 0.660294 0.065227 0.051 Uiso calc U . R 1.0 . .
C C3 0.8016(15) 0.5665(11) 0.0317(9) 0.042(3) Uani d U . . 1.0 . .
H H3 0.845066 0.520723 0.041307 0.05 Uiso calc U . R 1.0 . .
C C4 0.6869(14) 0.5497(11) 0.0033(8) 0.038(3) Uani d U . . 1.0 . .
H H4 0.652865 0.492003 -0.007983 0.045 Uiso calc U . R 1.0 . .
C C5 0.6206(13) 0.6147(9) -0.0092(8) 0.033(3) Uani d U . . 1.0 . .
H H5 0.541273 0.603274 -0.029159 0.04 Uiso calc U . R 1.0 . .
C C6 0.5999(15) 0.7641(10) -0.0111(9) 0.043(3) Uani d U . . 1.0 . .
H H6A 0.590819 0.752566 -0.062382 0.052 Uiso calc U . R 1.0 . .
H H6B 0.518334 0.760632 0.007864 0.052 Uiso calc U . R 1.0 . .
C C7 0.6545(17) 0.8499(12) 0.0152(9) 0.047(3) Uani d U . . 1.0 . .
C C8 0.9032(16) 0.9879(11) 0.5996(9) 0.045(3) Uani d U . . 1.0 . .
H H8 0.978792 0.991964 0.57857 0.054 Uiso calc U . R 1.0 . .
C C9 0.8675(16) 1.0525(12) 0.6517(9) 0.048(3) Uani d U . . 1.0 . .
H H9 0.919958 1.102725 0.66732 0.058 Uiso calc U . R 1.0 . .
C C10 0.7609(16) 1.0479(12) 0.6818(10) 0.054(3) Uani d U . . 1.0 . .
H H10 0.738161 1.09484 0.717505 0.065 Uiso calc U . R 1.0 . .
C C11 0.6866(16) 0.9770(11) 0.6615(9) 0.046(3) Uani d U . . 1.0 . .
H H11 0.611524 0.971893 0.682931 0.056 Uiso calc U . R 1.0 . .
C C12 0.7225(15) 0.9120(12) 0.6088(9) 0.047(3) Uani d U . . 1.0 . .
H H12 0.670401 0.861531 0.593387 0.057 Uiso calc U . R 1.0 . .
C C13 0.8616(15) 0.8434(11) 0.5230(9) 0.044(3) Uani d U . . 1.0 . .
H H13A 0.947165 0.832965 0.530838 0.053 Uiso calc U . R 1.0 . .
H H13B 0.812234 0.790492 0.525125 0.053 Uiso calc U . R 1.0 . .
C C14 0.8455(15) 0.8612(11) 0.4529(10) 0.042(3) Uani d U . . 1.0 . .
C C15 0.6580(14) 0.9940(10) 0.9027(8) 0.038(3) Uani d U . . 1.0 . .
H H15 0.586294 1.01729 0.922527 0.046 Uiso calc U . R 1.0 . .
C C16 0.6493(15) 0.9313(11) 0.8425(9) 0.044(3) Uani d U . . 1.0 . .
H H16 0.572856 0.91132 0.820696 0.053 Uiso calc U . R 1.0 . .
C C17 0.7530(15) 0.8973(11) 0.8138(9) 0.046(3) Uani d U . . 1.0 . .
H H17 0.749375 0.854879 0.771141 0.055 Uiso calc U . R 1.0 . .
C C18 0.8601(15) 0.9252(11) 0.8473(9) 0.041(3) Uani d U . . 1.0 . .
H H18 0.93184 0.899687 0.829731 0.05 Uiso calc U . R 1.0 . .
C C19 0.8653(14) 0.9899(10) 0.9064(8) 0.036(3) Uani d U . . 1.0 . .
H H19 0.94143 1.011559 0.927881 0.044 Uiso calc U . R 1.0 . .
C C20 0.7761(14) 1.0912(10) 0.9993(9) 0.039(3) Uani d U . . 1.0 . .
H H20A 0.833807 1.073913 1.031568 0.046 Uiso calc U . R 1.0 . .
H H20B 0.809488 1.145496 0.988862 0.046 Uiso calc U . R 1.0 . .
C C21 0.6608(14) 1.1067(10) 1.0333(9) 0.038(3) Uani d U . . 1.0 . .
C C22 0.7181(13) 0.3817(10) 0.4076(8) 0.036(3) Uani d U . . 1.0 . .
H H22 0.659328 0.382635 0.372279 0.043 Uiso calc U . R 1.0 . .
C C23 0.8336(14) 0.3836(10) 0.3922(9) 0.039(3) Uani d U . . 1.0 . .
H H23 0.857657 0.385708 0.346677 0.047 Uiso calc U . R 1.0 . .
C C24 0.9211(14) 0.3824(10) 0.4456(8) 0.039(3) Uani d U . . 1.0 . .
H H24 1.004672 0.382319 0.436307 0.047 Uiso calc U . R 1.0 . .
C C25 0.8820(13) 0.3814(10) 0.5104(8) 0.038(3) Uani d U . . 1.0 . .
H H25 0.938955 0.382237 0.547044 0.045 Uiso calc U . R 1.0 . .
C C26 0.7628(14) 0.3793(10) 0.5230(9) 0.039(3) Uani d U . . 1.0 . .
H H26 0.736383 0.378432 0.568315 0.047 Uiso calc U . R 1.0 . .
C C27 0.5499(13) 0.3787(10) 0.4838(8) 0.034(3) Uani d U . . 1.0 . .
H H27A 0.533038 0.430802 0.51976 0.041 Uiso calc U . R 1.0 . .
H H27B 0.505428 0.380698 0.440381 0.041 Uiso calc U . R 1.0 . .
C C28 0.5083(13) 0.3013(11) 0.5066(8) 0.035(3) Uani d U . . 1.0 . .
C C29 0.2556(13) 0.2636(10) 0.7511(8) 0.034(3) Uani d U . . 1.0 . .
H H29 0.287657 0.229432 0.779807 0.041 Uiso calc U . R 1.0 . .
C C30 0.1409(14) 0.2895(10) 0.7613(8) 0.039(3) Uani d U . . 1.0 . .
H H30 0.093091 0.273058 0.795987 0.046 Uiso calc U . R 1.0 . .
C C31 0.0962(13) 0.3404(10) 0.7199(8) 0.035(3) Uani d U . . 1.0 . .
H H31 0.017714 0.360977 0.726981 0.041 Uiso calc U . R 1.0 . .
C C32 0.1650(13) 0.3612(10) 0.6686(8) 0.034(3) Uani d U . . 1.0 . .
H H32 0.133826 0.394058 0.638625 0.041 Uiso calc U . R 1.0 . .
C C33 0.2806(13) 0.3333(9) 0.6613(8) 0.032(3) Uani d U . . 1.0 . .
H H33 0.330243 0.348804 0.626977 0.038 Uiso calc U . R 1.0 . .
C C34 0.4472(13) 0.2569(10) 0.6941(9) 0.039(3) Uani d U . . 1.0 . .
H H34A 0.491208 0.272021 0.739691 0.046 Uiso calc U . R 1.0 . .
H H34B 0.490226 0.286808 0.662117 0.046 Uiso calc U . R 1.0 . .
C C35 0.4432(14) 0.1630(12) 0.6658(9) 0.040(3) Uani d U . . 1.0 . .
C C36 0.1695(14) 0.5808(12) 0.8166(8) 0.043(3) Uani d U . . 1.0 . .
H H36 0.114688 0.53563 0.82291 0.051 Uiso calc U . R 1.0 . .
C C37 0.2842(15) 0.5651(13) 0.8011(9) 0.054(3) Uani d U . . 1.0 . .
H H37 0.311701 0.508707 0.796013 0.065 Uiso calc U . R 1.0 . .
C C38 0.3655(17) 0.6356(13) 0.7922(9) 0.060(4) Uani d U . . 1.0 . .
H H38 0.447108 0.626021 0.780954 0.072 Uiso calc U . R 1.0 . .
C C39 0.3247(16) 0.7135(13) 0.8000(9) 0.056(4) Uani d U . . 1.0 . .
H H39 0.378575 0.759958 0.795127 0.068 Uiso calc U . R 1.0 . .
C C40 0.2084(15) 0.7288(12) 0.8148(8) 0.048(3) Uani d U . . 1.0 . .
H H40 0.181293 0.785254 0.819086 0.057 Uiso calc U . R 1.0 . .
C C41 0.0070(14) 0.6797(11) 0.8365(8) 0.042(3) Uani d U . . 1.0 . .
H H41A -0.035374 0.625485 0.841984 0.05 Uiso calc U . R 1.0 . .
H H41B -0.030415 0.695792 0.795877 0.05 Uiso calc U . R 1.0 . .
C C42 -0.0089(15) 0.7480(11) 0.8989(9) 0.040(3) Uani d U . . 1.0 . .
C C43 0.3270(18) 0.9626(13) 0.7855(11) 0.068(5) Uani d U . . 1.0 . .
H H43A 0.383778 0.957999 0.822785 0.102 Uiso calc U . R 1.0 . .
H H43B 0.36432 0.999557 0.757383 0.102 Uiso calc U . R 1.0 . .
H H43C 0.306389 0.904965 0.755928 0.102 Uiso calc U . R 1.0 . .
C C44 0.1055(19) 1.0086(15) 0.7506(11) 0.079(6) Uani d U . . 1.0 . .
H H44A 0.106451 0.951725 0.718466 0.119 Uiso calc U . R 1.0 . .
H H44B 0.138901 1.052929 0.727946 0.119 Uiso calc U . R 1.0 . .
H H44C 0.022282 1.020652 0.763387 0.119 Uiso calc U . R 1.0 . .
C C45 0.259(2) 0.8696(17) 0.5999(12) 0.056(5) Uani d U P D 0.771(9) A 1
H H45A 0.282625 0.930295 0.620673 0.084 Uiso calc U P R 0.771(9) A 1
H H45B 0.322155 0.833078 0.609024 0.084 Uiso calc U P R 0.771(9) A 1
H H45C 0.183517 0.853403 0.620257 0.084 Uiso calc U P R 0.771(9) A 1
C C46 0.3530(18) 0.9277(18) 0.4917(13) 0.047(5) Uani d U P D 0.771(9) A 1
H H46A 0.357806 0.91955 0.441173 0.071 Uiso calc U P R 0.771(9) A 1
H H46B 0.430343 0.915731 0.510958 0.071 Uiso calc U P R 0.771(9) A 1
H H46C 0.3346 0.987492 0.512458 0.071 Uiso calc U P R 0.771(9) A 1
O O2 0.1191(15) 0.9105(14) 0.5095(11) 0.063(4) Uani d U P D 0.771(9) A 1
S S2 0.2362(5) 0.8553(4) 0.5110(3) 0.0523(18) Uani d U P D 0.771(9) A 1
C C45A 0.270(6) 0.836(4) 0.593(4) 0.054(6) Uani d U P D 0.229(9) A 2
H H45D 0.331675 0.850227 0.630839 0.082 Uiso calc U P R 0.229(9) A 2
H H45E 0.196583 0.811591 0.609859 0.082 Uiso calc U P R 0.229(9) A 2
H H45F 0.299869 0.793915 0.553804 0.082 Uiso calc U P R 0.229(9) A 2
C C46A 0.365(5) 0.941(6) 0.514(4) 0.051(6) Uani d U P D 0.229(9) A 2
H H46D 0.378958 0.885401 0.483163 0.076 Uiso calc U P R 0.229(9) A 2
H H46E 0.436954 0.96133 0.544664 0.076 Uiso calc U P R 0.229(9) A 2
H H46F 0.349101 0.983426 0.486996 0.076 Uiso calc U P R 0.229(9) A 2
O O2A 0.137(4) 0.888(4) 0.506(3) 0.054(6) Uani d U P D 0.229(9) A 2
S S2A 0.2379(19) 0.9291(15) 0.5670(12) 0.059(4) Uani d U P D 0.229(9) A 2
N N1 0.6731(11) 0.6967(8) 0.0081(7) 0.034(2) Uani d U . . 1.0 . .
N N2 0.6945(17) 0.9193(10) 0.0345(8) 0.069(5) Uani d U . . 1.0 . .
N N3 0.8254(12) 0.9169(9) 0.5789(7) 0.042(2) Uani d U . . 1.0 . .
N N4 0.8400(13) 0.8752(10) 0.4014(8) 0.051(4) Uani d U . . 1.0 . .
N N5 0.7641(11) 1.0237(8) 0.9346(7) 0.035(2) Uani d U . . 1.0 . .
N N6 0.5740(12) 1.1211(9) 1.0638(7) 0.043(3) Uani d U . . 1.0 . .
N N7 0.6809(11) 0.3784(8) 0.4713(7) 0.036(2) Uani d U . . 1.0 . .
N N8 0.4727(12) 0.2404(9) 0.5258(7) 0.043(3) Uani d U . . 1.0 . .
N N9 0.3237(11) 0.2846(8) 0.7022(6) 0.033(2) Uani d U . . 1.0 . .
N N10 0.4479(13) 0.0915(10) 0.6448(8) 0.053(4) Uani d U . . 1.0 . .
N N11 0.1310(12) 0.6646(9) 0.8233(7) 0.039(2) Uani d U . . 1.0 . .
N N12 -0.0204(12) 0.8047(9) 0.9452(8) 0.045(3) Uani d U . . 1.0 . .
O O1 0.1404(12) 0.9311(9) 0.8504(8) 0.080(4) Uani d U . . 1.0 . .
Pb Pb1 0.73595(5) 0.65264(4) 0.66409(3) 0.03005(15) Uani d . . . 1.0 . .
Pb Pb2 0.71790(5) 0.46996(4) 0.76824(3) 0.03054(15) Uani d . . . 1.0 . .
Pb Pb3 0.72965(5) 0.28882(4) 0.86437(3) 0.03209(15) Uani d . . . 1.0 . .
S S1 0.1901(6) 1.0097(5) 0.8234(3) 0.0824(18) Uani d U . . 1.0 . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Pb2 Br4 Pb1 . . 78.77(4) ?
Pb2 Br5 Pb1 . . 80.36(4) ?
Pb2 Br6 Pb1 . . 77.45(4) ?
Pb2 Br7 Pb3 . . 75.86(4) ?
N1 C1 C2 . . 119.4(15) ?
N1 C1 H1 . . 120.3 ?
C2 C1 H1 . . 120.3 ?
C3 C2 C1 . . 118.6(16) ?
C3 C2 H2 . . 120.7 ?
C1 C2 H2 . . 120.7 ?
C2 C3 C4 . . 120.6(16) ?
C2 C3 H3 . . 119.7 ?
C4 C3 H3 . . 119.7 ?
C5 C4 C3 . . 121.1(16) ?
C5 C4 H4 . . 119.5 ?
C3 C4 H4 . . 119.5 ?
N1 C5 C4 . . 117.4(14) ?
N1 C5 H5 . . 121.3 ?
C4 C5 H5 . . 121.3 ?
C7 C6 N1 . . 112.0(14) ?
C7 C6 H6A . . 109.2 ?
N1 C6 H6A . . 109.2 ?
C7 C6 H6B . . 109.2 ?
N1 C6 H6B . . 109.2 ?
H6A C6 H6B . . 107.9 ?
N2 C7 C6 . . 177.(2) ?
C9 C8 N3 . . 116.9(17) ?
C9 C8 H8 . . 121.5 ?
N3 C8 H8 . . 121.5 ?
C10 C9 C8 . . 122.3(19) ?
C10 C9 H9 . . 118.8 ?
C8 C9 H9 . . 118.8 ?
C11 C10 C9 . . 119.8(19) ?
C11 C10 H10 . . 120.1 ?
C9 C10 H10 . . 120.1 ?
C10 C11 C12 . . 117.8(18) ?
C10 C11 H11 . . 121.1 ?
C12 C11 H11 . . 121.1 ?
N3 C12 C11 . . 122.4(18) ?
N3 C12 H12 . . 118.8 ?
C11 C12 H12 . . 118.8 ?
C14 C13 N3 . . 111.5(13) ?
C14 C13 H13A . . 109.3 ?
N3 C13 H13A . . 109.3 ?
C14 C13 H13B . . 109.3 ?
N3 C13 H13B . . 109.3 ?
H13A C13 H13B . . 108.0 ?
N4 C14 C13 . . 176.4(19) ?
N5 C15 C16 . . 122.0(16) ?
N5 C15 H15 . . 119.0 ?
C16 C15 H15 . . 119.0 ?
C15 C16 C17 . . 119.0(17) ?
C15 C16 H16 . . 120.5 ?
C17 C16 H16 . . 120.5 ?
C18 C17 C16 . . 119.0(18) ?
C18 C17 H17 . . 120.5 ?
C16 C17 H17 . . 120.5 ?
C17 C18 C19 . . 120.1(16) ?
C17 C18 H18 . . 119.9 ?
C19 C18 H18 . . 119.9 ?
N5 C19 C18 . . 121.0(15) ?
N5 C19 H19 . . 119.5 ?
C18 C19 H19 . . 119.5 ?
C21 C20 N5 . . 112.4(13) ?
C21 C20 H20A . . 109.1 ?
N5 C20 H20A . . 109.1 ?
C21 C20 H20B . . 109.1 ?
N5 C20 H20B . . 109.1 ?
H20A C20 H20B . . 107.9 ?
N6 C21 C20 . . 175.8(18) ?
C23 C22 N7 . . 122.4(15) ?
C23 C22 H22 . . 118.8 ?
N7 C22 H22 . . 118.8 ?
C22 C23 C24 . . 118.3(16) ?
C22 C23 H23 . . 120.9 ?
C24 C23 H23 . . 120.9 ?
C25 C24 C23 . . 118.5(15) ?
C25 C24 H24 . . 120.7 ?
C23 C24 H24 . . 120.7 ?
C26 C25 C24 . . 120.5(16) ?
C26 C25 H25 . . 119.7 ?
C24 C25 H25 . . 119.7 ?
N7 C26 C25 . . 120.2(16) ?
N7 C26 H26 . . 119.9 ?
C25 C26 H26 . . 119.9 ?
C28 C27 N7 . . 110.7(12) ?
C28 C27 H27A . . 109.5 ?
N7 C27 H27A . . 109.5 ?
C28 C27 H27B . . 109.5 ?
N7 C27 H27B . . 109.5 ?
H27A C27 H27B . . 108.1 ?
N8 C28 C27 . . 178.3(17) ?
N9 C29 C30 . . 122.0(14) ?
N9 C29 H29 . . 119.0 ?
C30 C29 H29 . . 119.0 ?
C29 C30 C31 . . 118.3(14) ?
C29 C30 H30 . . 120.9 ?
C31 C30 H30 . . 120.9 ?
C32 C31 C30 . . 120.1(14) ?
C32 C31 H31 . . 120.0 ?
C30 C31 H31 . . 120.0 ?
C31 C32 C33 . . 118.7(15) ?
C31 C32 H32 . . 120.7 ?
C33 C32 H32 . . 120.7 ?
N9 C33 C32 . . 120.8(13) ?
N9 C33 H33 . . 119.6 ?
C32 C33 H33 . . 119.6 ?
N9 C34 C35 . . 109.1(13) ?
N9 C34 H34A . . 109.9 ?
C35 C34 H34A . . 109.9 ?
N9 C34 H34B . . 109.9 ?
C35 C34 H34B . . 109.9 ?
H34A C34 H34B . . 108.3 ?
N10 C35 C34 . . 175.6(19) ?
C37 C36 N11 . . 119.4(17) ?
C37 C36 H36 . . 120.3 ?
N11 C36 H36 . . 120.3 ?
C36 C37 C38 . . 118.8(19) ?
C36 C37 H37 . . 120.6 ?
C38 C37 H37 . . 120.6 ?
C39 C38 C37 . . 119.2(18) ?
C39 C38 H38 . . 120.4 ?
C37 C38 H38 . . 120.4 ?
C38 C39 C40 . . 121.8(19) ?
C38 C39 H39 . . 119.1 ?
C40 C39 H39 . . 119.1 ?
N11 C40 C39 . . 120.3(18) ?
N11 C40 H40 . . 119.9 ?
C39 C40 H40 . . 119.9 ?
N11 C41 C42 . . 112.8(14) ?
N11 C41 H41A . . 109.0 ?
C42 C41 H41A . . 109.0 ?
N11 C41 H41B . . 109.0 ?
C42 C41 H41B . . 109.0 ?
H41A C41 H41B . . 107.8 ?
N12 C42 C41 . . 176.0(18) ?
S1 C43 H43A . . 109.5 ?
S1 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
S1 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
S1 C44 H44A . . 109.5 ?
S1 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
S1 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
S2 C45 H45A . . 109.5 ?
S2 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
S2 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
S2 C46 H46A . . 109.5 ?
S2 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
S2 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
O2 S2 C45 . . 100.1(11) ?
O2 S2 C46 . . 101.2(11) ?
C45 S2 C46 . . 101.3(12) ?
S2A C45A H45D . . 109.5 ?
S2A C45A H45E . . 109.5 ?
H45D C45A H45E . . 109.5 ?
S2A C45A H45F . . 109.5 ?
H45D C45A H45F . . 109.5 ?
H45E C45A H45F . . 109.5 ?
S2A C46A H46D . . 109.5 ?
S2A C46A H46E . . 109.5 ?
H46D C46A H46E . . 109.5 ?
S2A C46A H46F . . 109.5 ?
H46D C46A H46F . . 109.5 ?
H46E C46A H46F . . 109.5 ?
O2A S2A C45A . . 98.8(15) ?
O2A S2A C46A . . 100.1(15) ?
C45A S2A C46A . . 101.0(16) ?
C1 N1 C5 . . 122.9(13) ?
C1 N1 C6 . . 121.7(13) ?
C5 N1 C6 . . 115.0(13) ?
C12 N3 C8 . . 120.8(16) ?
C12 N3 C13 . . 120.3(15) ?
C8 N3 C13 . . 119.0(14) ?
C15 N5 C19 . . 118.6(15) ?
C15 N5 C20 . . 123.2(14) ?
C19 N5 C20 . . 118.1(13) ?
C22 N7 C26 . . 120.0(13) ?
C22 N7 C27 . . 118.3(13) ?
C26 N7 C27 . . 121.6(13) ?
C29 N9 C33 . . 120.1(13) ?
C29 N9 C34 . . 120.2(13) ?
C33 N9 C34 . . 119.7(12) ?
C40 N11 C36 . . 120.5(15) ?
C40 N11 C41 . . 120.6(15) ?
C36 N11 C41 . . 118.9(14) ?
Br2 Pb1 Br1 . . 91.96(5) ?
Br2 Pb1 Br3 . . 99.57(5) ?
Br1 Pb1 Br3 . . 97.82(5) ?
Br2 Pb1 Br5 . . 87.10(5) ?
Br1 Pb1 Br5 . . 93.21(4) ?
Br3 Pb1 Br5 . . 166.87(4) ?
Br2 Pb1 Br4 . . 96.32(5) ?
Br1 Pb1 Br4 . . 170.29(5) ?
Br3 Pb1 Br4 . . 85.82(4) ?
Br5 Pb1 Br4 . . 82.19(4) ?
Br2 Pb1 Br6 . . 171.73(5) ?
Br1 Pb1 Br6 . . 91.33(5) ?
Br3 Pb1 Br6 . . 87.50(4) ?
Br5 Pb1 Br6 . . 85.14(4) ?
Br4 Pb1 Br6 . . 79.79(4) ?
Br7 Pb2 Br8 . . 88.25(5) ?
Br7 Pb2 Br9 . . 94.95(5) ?
Br8 Pb2 Br9 . . 92.20(5) ?
Br7 Pb2 Br5 . . 85.88(4) ?
Br8 Pb2 Br5 . . 87.28(5) ?
Br9 Pb2 Br5 . . 179.01(5) ?
Br7 Pb2 Br6 . . 174.43(5) ?
Br8 Pb2 Br6 . . 93.64(5) ?
Br9 Pb2 Br6 . . 90.22(4) ?
Br5 Pb2 Br6 . . 88.97(4) ?
Br7 Pb2 Br4 . . 94.34(5) ?
Br8 Pb2 Br4 . . 170.90(5) ?
Br9 Pb2 Br4 . . 96.26(5) ?
Br5 Pb2 Br4 . . 84.21(4) ?
Br6 Pb2 Br4 . . 83.01(4) ?
Br10 Pb3 Br12 . . 93.65(5) ?
Br10 Pb3 Br11 . . 94.04(5) ?
Br12 Pb3 Br11 . . 97.01(5) ?
Br10 Pb3 Br7 . . 92.26(5) ?
Br12 Pb3 Br7 . . 93.59(5) ?
Br11 Pb3 Br7 . . 167.29(5) ?
O1 S1 C44 . . 105.8(10) ?
O1 S1 C43 . . 97.4(9) ?
C44 S1 C43 . . 101.2(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 Pb1 . 2.9394(17) ?
Br2 Pb1 . 2.8989(17) ?
Br3 Pb1 . 2.9678(16) ?
Br4 Pb2 . 3.0745(17) ?
Br4 Pb1 . 3.1290(16) ?
Br5 Pb2 . 3.0164(16) ?
Br5 Pb1 . 3.0844(16) ?
Br6 Pb2 . 3.0706(16) ?
Br6 Pb1 . 3.2193(17) ?
Br7 Pb2 . 2.9746(16) ?
Br7 Pb3 . 3.2225(17) ?
Br8 Pb2 . 2.9771(18) ?
Br9 Pb2 . 2.9912(16) ?
Br10 Pb3 . 2.8423(17) ?
Br11 Pb3 . 2.8637(18) ?
Br12 Pb3 . 2.8454(17) ?
C1 N1 . 1.349(19) ?
C1 C2 . 1.39(2) ?
C1 H1 . 0.95 ?
C2 C3 . 1.37(2) ?
C2 H2 . 0.95 ?
C3 C4 . 1.37(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.37(2) ?
C4 H4 . 0.95 ?
C5 N1 . 1.366(18) ?
C5 H5 . 0.95 ?
C6 C7 . 1.44(2) ?
C6 N1 . 1.496(18) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 N2 . 1.14(2) ?
C8 C9 . 1.36(2) ?
C8 N3 . 1.36(2) ?
C8 H8 . 0.95 ?
C9 C10 . 1.34(2) ?
C9 H9 . 0.95 ?
C10 C11 . 1.34(2) ?
C10 H10 . 0.95 ?
C11 C12 . 1.37(2) ?
C11 H11 . 0.95 ?
C12 N3 . 1.303(19) ?
C12 H12 . 0.95 ?
C13 C14 . 1.49(2) ?
C13 N3 . 1.49(2) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 N4 . 1.09(2) ?
C15 N5 . 1.337(19) ?
C15 C16 . 1.36(2) ?
C15 H15 . 0.95 ?
C16 C17 . 1.37(2) ?
C16 H16 . 0.95 ?
C17 C18 . 1.35(2) ?
C17 H17 . 0.95 ?
C18 C19 . 1.36(2) ?
C18 H18 . 0.95 ?
C19 N5 . 1.347(18) ?
C19 H19 . 0.95 ?
C20 C21 . 1.46(2) ?
C20 N5 . 1.47(2) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 N6 . 1.153(19) ?
C22 C23 . 1.33(2) ?
C22 N7 . 1.344(19) ?
C22 H22 . 0.95 ?
C23 C24 . 1.43(2) ?
C23 H23 . 0.95 ?
C24 C25 . 1.36(2) ?
C24 H24 . 0.95 ?
C25 C26 . 1.35(2) ?
C25 H25 . 0.95 ?
C26 N7 . 1.354(19) ?
C26 H26 . 0.95 ?
C27 C28 . 1.46(2) ?
C27 N7 . 1.480(18) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 N8 . 1.173(18) ?
C29 N9 . 1.330(17) ?
C29 C30 . 1.36(2) ?
C29 H29 . 0.95 ?
C30 C31 . 1.38(2) ?
C30 H30 . 0.95 ?
C31 C32 . 1.37(2) ?
C31 H31 . 0.95 ?
C32 C33 . 1.381(19) ?
C32 H32 . 0.95 ?
C33 N9 . 1.344(17) ?
C33 H33 . 0.95 ?
C34 N9 . 1.465(18) ?
C34 C35 . 1.47(2) ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C35 N10 . 1.12(2) ?
C36 C37 . 1.34(2) ?
C36 N11 . 1.40(2) ?
C36 H36 . 0.95 ?
C37 C38 . 1.45(3) ?
C37 H37 . 0.95 ?
C38 C39 . 1.32(2) ?
C38 H38 . 0.95 ?
C39 C40 . 1.35(2) ?
C39 H39 . 0.95 ?
C40 N11 . 1.34(2) ?
C40 H40 . 0.95 ?
C41 N11 . 1.429(19) ?
C41 C42 . 1.46(2) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 N12 . 1.14(2) ?
C43 S1 . 1.83(2) ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 S1 . 1.70(2) ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 S2 . 1.73(2) ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C46 S2 . 1.79(2) ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
O2 S2 . 1.615(18) ?
C45A S2A . 1.73(2) ?
C45A H45D . 0.98 ?
C45A H45E . 0.98 ?
C45A H45F . 0.98 ?
C46A S2A . 1.80(2) ?
C46A H46D . 0.98 ?
C46A H46E . 0.98 ?
C46A H46F . 0.98 ?
O2A S2A . 1.62(2) ?
O1 S1 . 1.552(13) ?
