# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu474
_database_code_depnum_ccdc_archive 'CCDC 2364428'
loop_
_audit_author_name
_audit_author_address
'Franc Perdih'
;University of Ljubljana
Slovenia
;
_audit_update_record             
;
2024-06-21 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H48 Br4 N8 O12 Pb4 S4'
_chemical_formula_sum            'C80 H48 Br4 N8 O12 Pb4 S4'
_chemical_formula_weight         2589.90

# start Validation Reply Form

_vrf_PLAT971_cu474               
;
PROBLEM: Check Calcd Resid. Dens. 1.28Ang From Pb2 2.53 eA-   
RESPONSE: The alerts are mainly due to residual electron density close 
to Pb metal centers. These residual density peaks are not chemically 
reasonable and do not represent real atoms. We think residual density 
is due to high electron density on the Pb and due to unefficient 
absorption correction (rather usual in heavy metal compound data).   
;
_vrf_PLAT972_cu474               
;
PROBLEM: Check Calcd Resid. Dens. 1.28Ang From Pb2 2.53 eA-   
RESPONSE: The alerts are mainly due to residual electron density close 
to Pb metal centers. These residual density peaks are not chemically 
reasonable and do not represent real atoms. We think residual density 
is due to high electron density on the Pb and due to unefficient 
absorption correction (rather usual in heavy metal compound data).   
;
_vrf_PLAT973_cu474               
;
PROBLEM: Check Calcd Resid. Dens. 1.28Ang From Pb2 2.53 eA-   
RESPONSE: The alerts are mainly due to residual electron density close 
to Pb metal centers. These residual density peaks are not chemically 
reasonable and do not represent real atoms. We think residual density 
is due to high electron density on the Pb and due to unefficient 
absorption correction (rather usual in heavy metal compound data).   
;
# end Validation Reply Form

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4897(3)
_cell_length_b                   12.2783(5)
_cell_length_c                   14.8287(8)
_cell_angle_alpha                81.385(4)
_cell_angle_beta                 72.679(3)
_cell_angle_gamma                83.705(3)
_cell_volume                     1969.85(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5868
_cell_measurement_theta_min      3.6040
_cell_measurement_theta_max      74.6620

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    20.232
_shelx_estimated_absorpt_T_min   0.107
_shelx_estimated_absorpt_T_max   0.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60237
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            14644
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.146
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7463
_reflns_number_gt                6088
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0877P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7463
_refine_ls_number_parameters     561
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1540
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.13125(3) 0.08235(3) 0.02109(2) 0.03510(13) Uani 1 1 d . . . . .
Pb2 Pb -0.02724(3) 0.16354(3) -0.22728(2) 0.03757(13) Uani 1 1 d . . . . .
C1 C 0.1858(8) 0.2898(8) -0.2142(8) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.3042(10) 0.3367(9) -0.2226(9) 0.052(2) Uani 1 1 d . . . . .
S1 S 0.3793(2) 0.4066(3) -0.3291(2) 0.0633(8) Uani 1 1 d . . . . .
C3 C 0.3677(12) 0.3282(12) -0.1565(12) 0.071(3) Uani 1 1 d . U . . .
H3 H 0.3410 0.2914 -0.0952 0.086 Uiso 1 1 calc R U . . .
C4 C 0.4752(14) 0.3802(15) -0.1908(15) 0.084(4) Uani 1 1 d . U . . .
H4 H 0.5285 0.3843 -0.1551 0.101 Uiso 1 1 calc R U . . .
C5 C 0.4935(11) 0.4231(13) -0.2797(16) 0.089(6) Uani 1 1 d . . . . .
Br1A Br 0.6270(7) 0.5018(12) -0.337(4) 0.115(7) Uani 0.58(8) 1 d . . P A 1
Br1B Br 0.617(2) 0.522(3) -0.386(4) 0.120(8) Uani 0.42(8) 1 d . . P A 2
C7 C 0.2051(10) 0.1423(10) 0.2875(8) 0.064(3) Uani 1 1 d D U . . .
C8A C 0.285(3) 0.206(3) 0.307(2) 0.044(7) Uani 0.605(5) 1 d D U P B 1
H8A H 0.3208 0.2621 0.2611 0.053 Uiso 0.605(5) 1 calc R U P B 1
C9A C 0.312(2) 0.188(2) 0.3942(16) 0.065(5) Uani 0.605(5) 1 d D . P B 1
H9A H 0.3704 0.2208 0.4114 0.077 Uiso 0.605(5) 1 calc R U P B 1
C10A C 0.234(3) 0.109(2) 0.4487(17) 0.047(7) Uani 0.605(5) 1 d D . P B 1
S2A S 0.1512(9) 0.0622(10) 0.3868(6) 0.0510(16) Uani 0.605(5) 1 d D . P B 1
Br2A Br 0.2264(3) 0.0469(3) 0.57219(15) 0.0812(9) Uani 0.605(5) 1 d . . P B 1
C8B C 0.139(6) 0.077(7) 0.369(3) 0.07(2) Uani 0.395(5) 1 d D . P B 2
H8B H 0.0786 0.0353 0.3641 0.079 Uiso 0.395(5) 1 calc R U P B 2
C9B C 0.163(3) 0.074(3) 0.4569(18) 0.065(9) Uani 0.395(5) 1 d D . P B 2
H9B H 0.1199 0.0397 0.5161 0.079 Uiso 0.395(5) 1 calc R U P B 2
C10B C 0.265(4) 0.133(5) 0.4348(16) 0.050(12) Uani 0.395(5) 1 d D . P B 2
S2B S 0.3045(13) 0.1909(13) 0.3190(10) 0.057(3) Uani 0.395(5) 1 d D . P B 2
Br2B Br 0.3359(5) 0.1736(6) 0.5201(4) 0.111(2) Uani 0.395(5) 1 d . . P B 2
O1 O 0.1284(8) 0.2397(8) -0.1370(7) 0.065(2) Uani 1 1 d . . . . .
O2 O 0.1500(7) 0.3038(9) -0.2859(6) 0.063(2) Uani 1 1 d . . . . .
O3 O 0.1135(7) 0.0729(7) 0.1923(5) 0.0493(16) Uani 1 1 d . . . . .
O4 O 0.2418(8) 0.2045(8) 0.1268(6) 0.061(2) Uani 1 1 d . . . . .
O5 O -0.0563(5) 0.0086(5) 0.1005(5) 0.0387(13) Uani 1 1 d . . . . .
O6 O -0.1737(6) 0.1246(6) -0.0797(4) 0.0441(16) Uani 1 1 d . . . . .
N1 N -0.0309(6) 0.2278(6) 0.0789(6) 0.0370(15) Uani 1 1 d . . . . .
N2 N -0.1303(7) 0.3336(6) -0.1641(6) 0.0390(16) Uani 1 1 d . . . . .
N3 N -0.2405(7) 0.1716(7) -0.2751(5) 0.0408(17) Uani 1 1 d . . . . .
N4 N -0.0493(7) 0.2832(8) -0.3978(6) 0.0469(19) Uani 1 1 d . . . . .
C6 C 0.1858(9) 0.1408(10) 0.1944(8) 0.051(3) Uani 1 1 d . . . . .
C11 C -0.0178(9) 0.3357(9) 0.0654(9) 0.052(3) Uani 1 1 d . . . . .
H11 H 0.0534 0.3623 0.0226 0.063 Uiso 1 1 calc R U . . .
C12 C -0.1057(11) 0.4098(10) 0.1123(9) 0.056(3) Uani 1 1 d . . . . .
H12 H -0.0925 0.4846 0.1024 0.067 Uiso 1 1 calc R U . . .
C13 C -0.2119(10) 0.3728(10) 0.1734(8) 0.050(2) Uani 1 1 d . . . . .
H13 H -0.2725 0.4224 0.2042 0.060 Uiso 1 1 calc R U . . .
C14 C -0.2293(8) 0.2588(9) 0.1895(7) 0.043(2) Uani 1 1 d . . . . .
C15 C -0.3374(8) 0.2128(9) 0.2541(7) 0.047(2) Uani 1 1 d . . . . .
H15 H -0.4006 0.2580 0.2880 0.056 Uiso 1 1 calc R U . . .
C16 C -0.3452(9) 0.1030(11) 0.2644(8) 0.056(3) Uani 1 1 d . . . . .
H16 H -0.4147 0.0729 0.3067 0.067 Uiso 1 1 calc R U . . .
C17 C -0.2522(9) 0.0315(8) 0.2139(8) 0.048(2) Uani 1 1 d . . . . .
H17 H -0.2624 -0.0439 0.2224 0.057 Uiso 1 1 calc R U . . .
C18 C -0.1452(7) 0.0724(8) 0.1511(7) 0.0382(19) Uani 1 1 d . . . . .
C19 C -0.1358(7) 0.1880(8) 0.1404(6) 0.0352(17) Uani 1 1 d . . . . .
C20 C -0.1031(9) 0.4343(9) -0.2014(8) 0.049(2) Uani 1 1 d . . . . .
H20 H -0.0374 0.4446 -0.2558 0.059 Uiso 1 1 calc R U . . .
C21 C -0.1698(10) 0.5278(9) -0.1622(9) 0.052(2) Uani 1 1 d . . . . .
H21 H -0.1459 0.5983 -0.1887 0.062 Uiso 1 1 calc R U . . .
C22 C -0.2668(11) 0.5142(10) -0.0871(9) 0.055(3) Uani 1 1 d . . . . .
H22 H -0.3119 0.5756 -0.0614 0.066 Uiso 1 1 calc R U . . .
C23 C -0.3029(9) 0.4053(9) -0.0452(8) 0.046(2) Uani 1 1 d . . . . .
C24 C -0.4060(9) 0.3846(11) 0.0337(8) 0.055(3) Uani 1 1 d . . . . .
H24 H -0.4523 0.4420 0.0650 0.066 Uiso 1 1 calc R U . . .
C25 C -0.4364(9) 0.2766(12) 0.0632(8) 0.061(3) Uani 1 1 d . . . . .
H25 H -0.5098 0.2629 0.1097 0.073 Uiso 1 1 calc R U . . .
C26 C -0.3604(10) 0.1866(10) 0.0256(8) 0.056(3) Uani 1 1 d . . . . .
H26 H -0.3826 0.1148 0.0484 0.067 Uiso 1 1 calc R U . . .
C27 C -0.2516(7) 0.2054(8) -0.0459(6) 0.0373(18) Uani 1 1 d . . . . .
C28 C -0.2274(7) 0.3176(8) -0.0858(7) 0.0385(19) Uani 1 1 d . . . . .
C29 C -0.3326(9) 0.1172(9) -0.2166(8) 0.046(2) Uani 1 1 d . . . . .
H29 H -0.3283 0.0898 -0.1556 0.055 Uiso 1 1 calc R U . . .
C30 C -0.4357(10) 0.0990(10) -0.2420(9) 0.054(3) Uani 1 1 d . . . . .
H30 H -0.4990 0.0613 -0.1987 0.065 Uiso 1 1 calc R U . . .
C31 C -0.4418(11) 0.1378(12) -0.3320(9) 0.063(3) Uani 1 1 d . . . . .
H31 H -0.5090 0.1257 -0.3509 0.076 Uiso 1 1 calc R U . . .
C32 C -0.3459(10) 0.1958(9) -0.3954(9) 0.051(2) Uani 1 1 d . . . . .
C33 C -0.2452(9) 0.2107(8) -0.3627(7) 0.044(2) Uani 1 1 d . . . . .
C34 C -0.3477(16) 0.2353(17) -0.4892(12) 0.091(6) Uani 1 1 d . . . . .
H34 H -0.4141 0.2235 -0.5093 0.109 Uiso 1 1 calc R U . . .
C35 C -0.2533(15) 0.2904(16) -0.5508(10) 0.083(5) Uani 1 1 d . . . . .
H35 H -0.2570 0.3186 -0.6118 0.100 Uiso 1 1 calc R U . . .
C36 C -0.1485(12) 0.3050(13) -0.5218(10) 0.069(3) Uani 1 1 d . . . . .
C37 C -0.1455(9) 0.2678(8) -0.4295(7) 0.0421(19) Uani 1 1 d . . . . .
C38 C -0.0488(12) 0.3606(12) -0.5839(8) 0.065(3) Uani 1 1 d . . . . .
H38 H -0.0488 0.3875 -0.6459 0.078 Uiso 1 1 calc R U . . .
C39 C 0.0467(12) 0.3745(12) -0.5526(10) 0.069(4) Uani 1 1 d . . . . .
H39 H 0.1147 0.4085 -0.5934 0.083 Uiso 1 1 calc R U . . .
C40 C 0.0420(10) 0.3365(11) -0.4568(9) 0.060(3) Uani 1 1 d . . . . .
H40 H 0.1061 0.3499 -0.4346 0.072 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 O5 2.334(5) . ?
Pb1 O3 2.471(7) . ?
Pb1 N1 2.485(7) . ?
Pb1 O6 2.601(6) 2 ?
Pb1 O5 2.641(7) 2 ?
Pb2 O6 2.350(5) . ?
Pb2 N2 2.454(8) . ?
Pb2 O2 2.672(8) . ?
Pb2 N3 2.734(8) . ?
Pb2 N4 2.794(9) . ?
C1 O2 1.232(14) . ?
C1 O1 1.246(13) . ?
C1 C2 1.500(15) . ?
C2 C3 1.371(18) . ?
C2 S1 1.710(12) . ?
S1 C5 1.725(17) . ?
C3 C4 1.38(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.31(3) . ?
C4 H4 0.9300 . ?
C5 Br1A 1.82(2) . ?
C5 Br1B 2.11(4) . ?
C7 C8A 1.382(18) . ?
C7 C8B 1.402(19) . ?
C7 C6 1.465(15) . ?
C7 S2B 1.558(14) . ?
C7 S2A 1.635(13) . ?
C8A C9A 1.403(15) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.38(3) . ?
C9A H9A 0.9300 . ?
C10A S2A 1.701(14) . ?
C10A Br2A 1.86(2) . ?
C8B C9B 1.409(16) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.38(3) . ?
C9B H9B 0.9300 . ?
C10B S2B 1.703(15) . ?
C10B Br2B 1.84(3) . ?
O3 C6 1.250(15) . ?
O4 C6 1.234(15) . ?
O5 C18 1.329(11) . ?
O5 Pb1 2.641(7) 2 ?
O6 C27 1.313(12) . ?
O6 Pb1 2.601(6) 2 ?
N1 C11 1.328(13) . ?
N1 C19 1.365(11) . ?
N2 C20 1.307(13) . ?
N2 C28 1.356(12) . ?
N3 C29 1.324(12) . ?
N3 C33 1.331(13) . ?
N4 C40 1.314(13) . ?
N4 C37 1.364(14) . ?
C11 C12 1.379(18) . ?
C11 H11 0.9300 . ?
C12 C13 1.362(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(15) . ?
C13 H13 0.9300 . ?
C14 C19 1.400(13) . ?
C14 C15 1.436(13) . ?
C15 C16 1.344(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.410(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.394(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.416(13) . ?
C20 C21 1.409(16) . ?
C20 H20 0.9300 . ?
C21 C22 1.325(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.437(16) . ?
C22 H22 0.9300 . ?
C23 C28 1.397(14) . ?
C23 C24 1.410(15) . ?
C24 C25 1.382(19) . ?
C24 H24 0.9300 . ?
C25 C26 1.406(17) . ?
C25 H25 0.9300 . ?
C26 C27 1.393(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.438(13) . ?
C29 C30 1.395(16) . ?
C29 H29 0.9300 . ?
C30 C31 1.367(18) . ?
C30 H30 0.9300 . ?
C31 C32 1.400(16) . ?
C31 H31 0.9300 . ?
C32 C34 1.407(19) . ?
C32 C33 1.420(15) . ?
C33 C37 1.441(14) . ?
C34 C35 1.36(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.43(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.385(16) . ?
C36 C38 1.407(16) . ?
C38 C39 1.35(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.414(18) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?

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
O5 Pb1 O3 74.8(2) . . ?
O5 Pb1 N1 68.1(2) . . ?
O3 Pb1 N1 75.5(3) . . ?
O5 Pb1 O6 72.0(2) . 2 ?
O3 Pb1 O6 73.9(2) . 2 ?
N1 Pb1 O6 134.6(2) . 2 ?
O5 Pb1 O5 71.1(2) . 2 ?
O3 Pb1 O5 142.4(2) . 2 ?
N1 Pb1 O5 105.2(2) . 2 ?
O6 Pb1 O5 80.9(2) 2 2 ?
O6 Pb2 N2 68.7(2) . . ?
O6 Pb2 O2 131.9(3) . . ?
N2 Pb2 O2 77.2(3) . . ?
O6 Pb2 N3 76.7(2) . . ?
N2 Pb2 N3 79.5(3) . . ?
O2 Pb2 N3 129.4(3) . . ?
O6 Pb2 N4 131.0(2) . . ?
N2 Pb2 N4 81.7(3) . . ?
O2 Pb2 N4 73.0(3) . . ?
N3 Pb2 N4 59.6(2) . . ?
O2 C1 O1 123.2(10) . . ?
O2 C1 C2 116.9(10) . . ?
O1 C1 C2 119.8(11) . . ?
C3 C2 C1 129.1(12) . . ?
C3 C2 S1 112.3(10) . . ?
C1 C2 S1 118.5(9) . . ?
C2 S1 C5 88.2(8) . . ?
C2 C3 C4 112.6(15) . . ?
C2 C3 H3 123.7 . . ?
C4 C3 H3 123.7 . . ?
C5 C4 C3 111.9(14) . . ?
C5 C4 H4 124.1 . . ?
C3 C4 H4 124.1 . . ?
C4 C5 S1 115.0(11) . . ?
C4 C5 Br1A 119(2) . . ?
S1 C5 Br1A 126(2) . . ?
C4 C5 Br1B 140(2) . . ?
S1 C5 Br1B 105(2) . . ?
C8A C7 C6 126.1(15) . . ?
C8B C7 C6 121.1(19) . . ?
C8B C7 S2B 105.4(16) . . ?
C6 C7 S2B 132.7(10) . . ?
C8A C7 S2A 105.0(13) . . ?
C6 C7 S2A 128.6(10) . . ?
C7 C8A C9A 122(2) . . ?
C7 C8A H8A 119.2 . . ?
C9A C8A H8A 119.2 . . ?
C10A C9A C8A 104.3(19) . . ?
C10A C9A H9A 127.8 . . ?
C8A C9A H9A 127.8 . . ?
C9A C10A S2A 112.7(15) . . ?
C9A C10A Br2A 126.2(13) . . ?
S2A C10A Br2A 120.7(15) . . ?
C7 S2A C10A 96.0(10) . . ?
C7 C8B C9B 121(2) . . ?
C7 C8B H8B 119.5 . . ?
C9B C8B H8B 119.5 . . ?
C10B C9B C8B 104(2) . . ?
C10B C9B H9B 128.2 . . ?
C8B C9B H9B 128.2 . . ?
C9B C10B S2B 111.7(17) . . ?
C9B C10B Br2B 126.3(19) . . ?
S2B C10B Br2B 120.8(18) . . ?
C7 S2B C10B 98.0(12) . . ?
C1 O2 Pb2 98.5(6) . . ?
C6 O3 Pb1 103.6(6) . . ?
C18 O5 Pb1 118.7(5) . . ?
C18 O5 Pb1 111.4(5) . 2 ?
Pb1 O5 Pb1 108.9(2) . 2 ?
C27 O6 Pb2 118.0(5) . . ?
C27 O6 Pb1 135.6(5) . 2 ?
Pb2 O6 Pb1 106.4(2) . 2 ?
C11 N1 C19 119.3(8) . . ?
C11 N1 Pb1 125.9(6) . . ?
C19 N1 Pb1 114.1(6) . . ?
C20 N2 C28 119.3(9) . . ?
C20 N2 Pb2 126.0(7) . . ?
C28 N2 Pb2 114.6(6) . . ?
C29 N3 C33 119.0(9) . . ?
C29 N3 Pb2 119.0(7) . . ?
C33 N3 Pb2 120.7(6) . . ?
C40 N4 C37 118.4(10) . . ?
C40 N4 Pb2 121.1(8) . . ?
C37 N4 Pb2 119.1(6) . . ?
O4 C6 O3 126.7(11) . . ?
O4 C6 C7 118.0(11) . . ?
O3 C6 C7 115.3(10) . . ?
N1 C11 C12 122.4(10) . . ?
N1 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 119.7(11) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 119.5(10) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C19 C14 C13 118.0(8) . . ?
C19 C14 C15 119.0(9) . . ?
C13 C14 C15 123.0(9) . . ?
C16 C15 C14 118.5(9) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C17 122.7(9) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C18 C17 C16 120.7(9) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
O5 C18 C17 122.9(9) . . ?
O5 C18 C19 120.2(7) . . ?
C17 C18 C19 116.9(8) . . ?
N1 C19 C14 121.1(8) . . ?
N1 C19 C18 116.8(8) . . ?
C14 C19 C18 122.1(8) . . ?
N2 C20 C21 122.4(10) . . ?
N2 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C22 C21 C20 119.3(11) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 120.5(11) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C28 C23 C24 120.3(10) . . ?
C28 C23 C22 116.1(9) . . ?
C24 C23 C22 123.6(10) . . ?
C25 C24 C23 118.2(10) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C24 C25 C26 122.4(9) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C27 C26 C25 119.7(11) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
O6 C27 C26 122.3(10) . . ?
O6 C27 C28 119.6(7) . . ?
C26 C27 C28 118.0(9) . . ?
N2 C28 C23 122.3(9) . . ?
N2 C28 C27 117.2(8) . . ?
C23 C28 C27 120.5(8) . . ?
N3 C29 C30 123.1(10) . . ?
N3 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C31 C30 C29 118.7(10) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C32 119.5(11) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C34 121.2(11) . . ?
C31 C32 C33 117.7(11) . . ?
C34 C32 C33 121.1(10) . . ?
N3 C33 C32 122.0(9) . . ?
N3 C33 C37 120.8(9) . . ?
C32 C33 C37 117.2(9) . . ?
C35 C34 C32 120.8(13) . . ?
C35 C34 H34 119.6 . . ?
C32 C34 H34 119.6 . . ?
C34 C35 C36 120.0(13) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C38 118.4(12) . . ?
C37 C36 C35 120.0(11) . . ?
C38 C36 C35 121.6(12) . . ?
N4 C37 C36 122.0(10) . . ?
N4 C37 C33 117.2(9) . . ?
C36 C37 C33 120.8(10) . . ?
C39 C38 C36 119.4(11) . . ?
C39 C38 H38 120.3 . . ?
C36 C38 H38 120.3 . . ?
C38 C39 C40 119.0(11) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
N4 C40 C39 122.7(12) . . ?
N4 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?

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
O2 C1 C2 C3 -176.2(13) . . . . ?
O1 C1 C2 C3 4.1(18) . . . . ?
O2 C1 C2 S1 0.7(14) . . . . ?
O1 C1 C2 S1 -179.0(9) . . . . ?
C3 C2 S1 C5 -0.6(10) . . . . ?
C1 C2 S1 C5 -177.9(9) . . . . ?
C1 C2 C3 C4 178.5(12) . . . . ?
S1 C2 C3 C4 1.4(16) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 S1 1(2) . . . . ?
C3 C4 C5 Br1A 176.9(11) . . . . ?
C3 C4 C5 Br1B 174.8(16) . . . . ?
C2 S1 C5 C4 -0.5(14) . . . . ?
C2 S1 C5 Br1A -175.7(11) . . . . ?
C2 S1 C5 Br1B -176.1(9) . . . . ?
C6 C7 C8A C9A -169(2) . . . . ?
S2A C7 C8A C9A 5(4) . . . . ?
C7 C8A C9A C10A -7(4) . . . . ?
C8A C9A C10A S2A 5(3) . . . . ?
C8A C9A C10A Br2A 179(3) . . . . ?
C8A C7 S2A C10A -1(2) . . . . ?
C6 C7 S2A C10A 172.4(15) . . . . ?
C9A C10A S2A C7 -2(3) . . . . ?
Br2A C10A S2A C7 -176.4(18) . . . . ?
C6 C7 C8B C9B 176(5) . . . . ?
S2B C7 C8B C9B 5(9) . . . . ?
C7 C8B C9B C10B -7(10) . . . . ?
C8B C9B C10B S2B 6(7) . . . . ?
C8B C9B C10B Br2B 173(6) . . . . ?
C8B C7 S2B C10B -1(5) . . . . ?
C6 C7 S2B C10B -171(3) . . . . ?
C9B C10B S2B C7 -3(5) . . . . ?
Br2B C10B S2B C7 -171(4) . . . . ?
O1 C1 O2 Pb2 -12.3(12) . . . . ?
C2 C1 O2 Pb2 167.9(7) . . . . ?
Pb1 O3 C6 O4 6.7(13) . . . . ?
Pb1 O3 C6 C7 -172.8(8) . . . . ?
C8A C7 C6 O4 -3(3) . . . . ?
C8B C7 C6 O4 176(5) . . . . ?
S2B C7 C6 O4 -15(2) . . . . ?
S2A C7 C6 O4 -175.4(11) . . . . ?
C8A C7 C6 O3 177(2) . . . . ?
C8B C7 C6 O3 -4(5) . . . . ?
S2B C7 C6 O3 164.0(14) . . . . ?
S2A C7 C6 O3 4.1(16) . . . . ?
C19 N1 C11 C12 1.0(17) . . . . ?
Pb1 N1 C11 C12 -169.2(9) . . . . ?
N1 C11 C12 C13 -2(2) . . . . ?
C11 C12 C13 C14 1.5(18) . . . . ?
C12 C13 C14 C19 -0.7(16) . . . . ?
C12 C13 C14 C15 178.7(11) . . . . ?
C19 C14 C15 C16 -0.5(16) . . . . ?
C13 C14 C15 C16 -180.0(11) . . . . ?
C14 C15 C16 C17 -0.6(19) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
Pb1 O5 C18 C17 -168.6(8) . . . . ?
Pb1 O5 C18 C17 63.8(11) 2 . . . ?
Pb1 O5 C18 C19 13.6(12) . . . . ?
Pb1 O5 C18 C19 -114.0(8) 2 . . . ?
C16 C17 C18 O5 -178.6(10) . . . . ?
C16 C17 C18 C19 -0.7(16) . . . . ?
C11 N1 C19 C14 -0.2(14) . . . . ?
Pb1 N1 C19 C14 171.1(7) . . . . ?
C11 N1 C19 C18 179.3(10) . . . . ?
Pb1 N1 C19 C18 -9.3(10) . . . . ?
C13 C14 C19 N1 0.1(14) . . . . ?
C15 C14 C19 N1 -179.4(9) . . . . ?
C13 C14 C19 C18 -179.4(9) . . . . ?
C15 C14 C19 C18 1.1(15) . . . . ?
O5 C18 C19 N1 -2.1(13) . . . . ?
C17 C18 C19 N1 180.0(9) . . . . ?
O5 C18 C19 C14 177.5(9) . . . . ?
C17 C18 C19 C14 -0.5(15) . . . . ?
C28 N2 C20 C21 1.2(16) . . . . ?
Pb2 N2 C20 C21 177.8(8) . . . . ?
N2 C20 C21 C22 -2.9(18) . . . . ?
C20 C21 C22 C23 0.9(17) . . . . ?
C21 C22 C23 C28 2.5(16) . . . . ?
C21 C22 C23 C24 -179.0(11) . . . . ?
C28 C23 C24 C25 -6.2(17) . . . . ?
C22 C23 C24 C25 175.3(11) . . . . ?
C23 C24 C25 C26 8.2(19) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
Pb2 O6 C27 C26 162.1(9) . . . . ?
Pb1 O6 C27 C26 -19.7(16) 2 . . . ?
Pb2 O6 C27 C28 -15.5(11) . . . . ?
Pb1 O6 C27 C28 162.8(7) 2 . . . ?
C25 C26 C27 O6 175.9(11) . . . . ?
C25 C26 C27 C28 -6.5(17) . . . . ?
C20 N2 C28 C23 2.5(15) . . . . ?
Pb2 N2 C28 C23 -174.5(7) . . . . ?
C20 N2 C28 C27 -178.3(9) . . . . ?
Pb2 N2 C28 C27 4.7(11) . . . . ?
C24 C23 C28 N2 177.2(10) . . . . ?
C22 C23 C28 N2 -4.3(15) . . . . ?
C24 C23 C28 C27 -2.0(15) . . . . ?
C22 C23 C28 C27 176.6(9) . . . . ?
O6 C27 C28 N2 6.8(14) . . . . ?
C26 C27 C28 N2 -170.8(10) . . . . ?
O6 C27 C28 C23 -174.0(9) . . . . ?
C26 C27 C28 C23 8.4(15) . . . . ?
C33 N3 C29 C30 -0.3(16) . . . . ?
Pb2 N3 C29 C30 -167.6(8) . . . . ?
N3 C29 C30 C31 0.9(18) . . . . ?
C29 C30 C31 C32 -1(2) . . . . ?
C30 C31 C32 C34 178.8(16) . . . . ?
C30 C31 C32 C33 0.6(19) . . . . ?
C29 N3 C33 C32 0.0(15) . . . . ?
Pb2 N3 C33 C32 167.0(8) . . . . ?
C29 N3 C33 C37 -178.4(9) . . . . ?
Pb2 N3 C33 C37 -11.3(12) . . . . ?
C31 C32 C33 N3 -0.1(17) . . . . ?
C34 C32 C33 N3 -178.3(14) . . . . ?
C31 C32 C33 C37 178.3(11) . . . . ?
C34 C32 C33 C37 0.1(19) . . . . ?
C31 C32 C34 C35 -179.1(18) . . . . ?
C33 C32 C34 C35 -1(3) . . . . ?
C32 C34 C35 C36 3(3) . . . . ?
C34 C35 C36 C37 -3(3) . . . . ?
C34 C35 C36 C38 179.4(19) . . . . ?
C40 N4 C37 C36 1.1(18) . . . . ?
Pb2 N4 C37 C36 -165.7(10) . . . . ?
C40 N4 C37 C33 -179.0(11) . . . . ?
Pb2 N4 C37 C33 14.3(12) . . . . ?
C38 C36 C37 N4 0(2) . . . . ?
C35 C36 C37 N4 -177.8(14) . . . . ?
C38 C36 C37 C33 179.8(12) . . . . ?
C35 C36 C37 C33 2(2) . . . . ?
N3 C33 C37 N4 -2.3(14) . . . . ?
C32 C33 C37 N4 179.3(10) . . . . ?
N3 C33 C37 C36 177.6(12) . . . . ?
C32 C33 C37 C36 -0.8(16) . . . . ?
C37 C36 C38 C39 1(2) . . . . ?
C35 C36 C38 C39 178.5(17) . . . . ?
C36 C38 C39 C40 -2(2) . . . . ?
C37 N4 C40 C39 -3(2) . . . . ?
Pb2 N4 C40 C39 163.8(11) . . . . ?
C38 C39 C40 N4 3(2) . . . . ?

_refine_diff_density_max         2.346
_refine_diff_density_min         -2.380
_refine_diff_density_rms         0.248


