# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

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

data_1
_audit_block_doi                 10.5517/cc14pylc
_database_code_depnum_ccdc_archive 'CCDC 1063783'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H48 I12 N6 O0 Pb3'
_chemical_formula_weight         2853.29

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.140(5)
_cell_length_b                   23.478(10)
_cell_length_c                   13.342(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.663(5)
_cell_angle_gamma                90.00
_cell_volume                     3486(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6764
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.88

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2520
_exptl_absorpt_coefficient_mu    12.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1776
_exptl_absorpt_correction_T_max  0.2382
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19267
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI'    0.0491
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6138
_reflns_number_gt                4933
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0539P)²+18.0126P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6138
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.5000 1.0000 0.5000 0.03467(15) Uani 1 2 d S . .
Pb2 Pb 0.31218(3) 0.894471(18) 0.70240(3) 0.03935(13) Uani 1 1 d . . .
I1 I 0.76065(6) 1.05909(3) 0.53634(5) 0.04224(19) Uani 1 1 d . . .
I2 I 0.42018(6) 1.12192(3) 0.41262(6) 0.0500(2) Uani 1 1 d . . .
I3 I 0.42197(6) 1.02838(4) 0.72206(6) 0.0550(2) Uani 1 1 d . . .
I4 I 0.07869(7) 0.94315(3) 0.79027(7) 0.0573(2) Uani 1 1 d . . .
I5 I 0.44078(8) 0.84544(4) 0.89151(7) 0.0646(2) Uani 1 1 d . . .
I6 I 0.18565(8) 0.77579(4) 0.66475(6) 0.0576(2) Uani 1 1 d . . .
N1 N 1.0686(8) 0.2389(4) 1.1080(6) 0.037(2) Uani 1 1 d . . .
N2 N 1.1285(7) 0.1297(4) 0.6671(6) 0.038(2) Uani 1 1 d . . .
N3 N 0.7159(7) 0.0351(4) 0.8766(7) 0.042(2) Uani 1 1 d . . .
C1 C 0.703(2) 0.0245(7) 0.9739(11) 0.111(7) Uani 1 1 d . . .
H1 H 0.6942 0.0547 1.0181 0.134 Uiso 1 1 calc R . .
C2 C 0.703(2) -0.0295(9) 1.0088(12) 0.125(8) Uani 1 1 d . . .
H2 H 0.6918 -0.0366 1.0764 0.150 Uiso 1 1 calc R . .
C3 C 0.7174(14) -0.0718(7) 0.9469(13) 0.081(5) Uani 1 1 d . . .
H3 H 0.7198 -0.1089 0.9712 0.097 Uiso 1 1 calc R . .
C4 C 0.7296(16) -0.0620(7) 0.8449(14) 0.088(5) Uani 1 1 d . . .
H4 H 0.7396 -0.0920 0.8005 0.106 Uiso 1 1 calc R . .
C5 C 0.7263(12) -0.0074(6) 0.8129(10) 0.064(4) Uani 1 1 d . . .
H5 H 0.7315 0.0003 0.7448 0.077 Uiso 1 1 calc R . .
C6 C 1.1202(9) 0.0832(5) 0.6102(8) 0.039(2) Uani 1 1 d . . .
H6 H 1.1344 0.0476 0.6390 0.047 Uiso 1 1 calc R . .
C7 C 1.0912(9) 0.0872(5) 0.5103(9) 0.047(3) Uani 1 1 d . . .
H7 H 1.0858 0.0547 0.4704 0.056 Uiso 1 1 calc R . .
C8 C 1.0704(10) 0.1390(6) 0.4705(9) 0.053(3) Uani 1 1 d . . .
H8 H 1.0487 0.1421 0.4026 0.064 Uiso 1 1 calc R . .
C9 C 1.0802(11) 0.1876(6) 0.5278(9) 0.055(3) Uani 1 1 d . . .
H9 H 1.0654 0.2232 0.4993 0.066 Uiso 1 1 calc R . .
C10 C 1.1118(10) 0.1826(5) 0.6259(9) 0.051(3) Uani 1 1 d . . .
H10 H 1.1222 0.2150 0.6655 0.062 Uiso 1 1 calc R . .
C11 C 0.7137(10) 0.0952(5) 0.8381(9) 0.050(3) Uani 1 1 d . . .
H11A H 0.6486 0.1159 0.8673 0.060 Uiso 1 1 calc R . .
H11B H 0.6993 0.0950 0.7658 0.060 Uiso 1 1 calc R . .
C12 C 0.8331(9) 0.1253(5) 0.8646(8) 0.039(2) Uani 1 1 d . . .
C13 C 0.8415(9) 0.1629(4) 0.9432(8) 0.038(2) Uani 1 1 d . . .
H13 H 0.7737 0.1706 0.9790 0.046 Uiso 1 1 calc R . .
C14 C 0.9507(9) 0.1902(4) 0.9708(7) 0.035(2) Uani 1 1 d . . .
C15 C 1.0492(8) 0.1783(4) 0.9143(7) 0.035(2) Uani 1 1 d . . .
H15 H 1.1218 0.1966 0.9297 0.042 Uiso 1 1 calc R . .
C16 C 1.0419(9) 0.1393(5) 0.8345(8) 0.039(2) Uani 1 1 d . . .
C17 C 0.9336(9) 0.1123(5) 0.8112(8) 0.046(3) Uani 1 1 d . . .
H17 H 0.9282 0.0855 0.7598 0.055 Uiso 1 1 calc R . .
C18 C 1.1535(9) 0.1244(5) 0.7791(8) 0.047(3) Uani 1 1 d . . .
H18A H 1.2186 0.1499 0.8001 0.056 Uiso 1 1 calc R . .
H18B H 1.1781 0.0858 0.7954 0.056 Uiso 1 1 calc R . .
C19 C 0.9502(9) 0.2335(5) 1.0528(8) 0.046(3) Uani 1 1 d . . .
H19A H 0.9277 0.2701 1.0241 0.055 Uiso 1 1 calc R . .
H19B H 0.8901 0.2230 1.0997 0.055 Uiso 1 1 calc R . .
C20 C 1.0990(11) 0.2021(5) 1.1822(9) 0.051(3) Uani 1 1 d . . .
H20 H 1.0452 0.1737 1.1988 0.062 Uiso 1 1 calc R . .
C21 C 1.2046(13) 0.2056(6) 1.2319(10) 0.064(4) Uani 1 1 d . . .
H21 H 1.2240 0.1798 1.2830 0.077 Uiso 1 1 calc R . .
C22 C 1.2859(12) 0.2474(6) 1.2081(10) 0.058(3) Uani 1 1 d . . .
H22 H 1.3603 0.2504 1.2423 0.070 Uiso 1 1 calc R . .
C23 C 1.2532(11) 0.2835(5) 1.1338(11) 0.058(3) Uani 1 1 d . . .
H23 H 1.3073 0.3115 1.1156 0.070 Uiso 1 1 calc R . .
C24 C 1.1450(10) 0.2808(5) 1.0847(8) 0.047(3) Uani 1 1 d . . .
H24 H 1.1234 0.3075 1.0355 0.057 Uiso 1 1 calc R . .


_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 I3 3.1963(14) . ?
Pb1 I3 3.1963(14) 3_676 ?
Pb1 I2 3.2010(14) 3_676 ?
Pb1 I2 3.2010(14) . ?
Pb1 I1 3.2342(13) 3_676 ?
Pb1 I1 3.2342(13) . ?
Pb2 I5 3.0671(13) . ?
Pb2 I4 3.1191(13) . ?
Pb2 I6 3.1523(15) . ?
Pb2 I3 3.3792(16) . ?
Pb2 I1 3.4282(15) 3_676 ?
I1 Pb2 3.4282(15) 3_676 ?
N1 C20 1.347(14) . ?
N1 C24 1.347(13) . ?
N1 C19 1.486(13) . ?
N2 C6 1.332(13) . ?
N2 C10 1.367(14) . ?
N2 C18 1.511(13) . ?
N3 C5 1.320(16) . ?
N3 C1 1.336(17) . ?
N3 C11 1.503(15) . ?
C1 C2 1.35(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.31(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.39(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.35(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.359(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.345(17) . ?
C7 H7 0.9300 . ?
C8 C9 1.375(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.344(16) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.532(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.370(15) . ?
C12 C17 1.389(15) . ?
C13 C14 1.409(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(14) . ?
C14 C19 1.493(15) . ?
C15 C16 1.403(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(14) . ?
C16 C18 1.516(14) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.325(17) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.342(18) . ?
C22 H22 0.9300 . ?
C23 C24 1.347(16) . ?
C23 H23 0.9300 . ?
C24 H24 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
I3 Pb1 I3 180.000(1) . 3_676 ?
I3 Pb1 I2 86.09(3) . 3_676 ?
I3 Pb1 I2 93.91(3) 3_676 3_676 ?
I3 Pb1 I2 93.91(3) . . ?
I3 Pb1 I2 86.09(3) 3_676 . ?
I2 Pb1 I2 180.0 3_676 . ?
I3 Pb1 I1 86.99(2) . 3_676 ?
I3 Pb1 I1 93.01(2) 3_676 3_676 ?
I2 Pb1 I1 84.45(3) 3_676 3_676 ?
I2 Pb1 I1 95.55(3) . 3_676 ?
I3 Pb1 I1 93.01(2) . . ?
I3 Pb1 I1 86.99(2) 3_676 . ?
I2 Pb1 I1 95.55(3) 3_676 . ?
I2 Pb1 I1 84.45(3) . . ?
I1 Pb1 I1 180.0 3_676 . ?
I5 Pb2 I4 101.19(4) . . ?
I5 Pb2 I6 89.29(3) . . ?
I4 Pb2 I6 90.53(3) . . ?
I5 Pb2 I3 97.57(3) . . ?
I4 Pb2 I3 86.28(3) . . ?
I6 Pb2 I3 172.87(2) . . ?
I5 Pb2 I1 164.80(3) . 3_676 ?
I4 Pb2 I1 93.85(3) . 3_676 ?
I6 Pb2 I1 92.77(3) . 3_676 ?
I3 Pb2 I1 81.11(2) . 3_676 ?
Pb1 I1 Pb2 79.93(2) . 3_676 ?
Pb1 I3 Pb2 81.21(2) . . ?
C20 N1 C24 119.9(10) . . ?
C20 N1 C19 119.8(9) . . ?
C24 N1 C19 120.3(9) . . ?
C6 N2 C10 120.7(9) . . ?
C6 N2 C18 120.1(9) . . ?
C10 N2 C18 119.2(9) . . ?
C5 N3 C1 120.2(12) . . ?
C5 N3 C11 119.4(10) . . ?
C1 N3 C11 120.4(11) . . ?
N3 C1 C2 120.7(15) . . ?
N3 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 119.5(16) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 121.0(16) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 117.6(15) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
N3 C5 C4 121.0(13) . . ?
N3 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N2 C6 C7 120.6(10) . . ?
N2 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 118.6(11) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 121.6(11) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 118.6(12) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 N2 119.8(11) . . ?
C9 C10 H10 120.1 . . ?
N2 C10 H10 120.1 . . ?
N3 C11 C12 110.7(9) . . ?
N3 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C17 120.4(9) . . ?
C13 C12 C11 120.1(10) . . ?
C17 C12 C11 119.5(10) . . ?
C12 C13 C14 121.4(10) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 117.5(9) . . ?
C15 C14 C19 124.4(9) . . ?
C13 C14 C19 117.9(9) . . ?
C14 C15 C16 121.6(9) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 119.2(10) . . ?
C17 C16 C18 120.6(10) . . ?
C15 C16 C18 120.1(9) . . ?
C16 C17 C12 119.8(10) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
N2 C18 C16 110.2(8) . . ?
N2 C18 H18A 109.6 . . ?
C16 C18 H18A 109.6 . . ?
N2 C18 H18B 109.6 . . ?
C16 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
N1 C19 C14 112.9(9) . . ?
N1 C19 H19A 109.0 . . ?
C14 C19 H19A 109.0 . . ?
N1 C19 H19B 109.0 . . ?
C14 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 N1 121.0(11) . . ?
C21 C20 H20 119.5 . . ?
N1 C20 H20 119.5 . . ?
C20 C21 C22 120.4(12) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 117.4(12) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 H22 121.3 . . ?
C22 C23 C24 122.4(12) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C23 C24 N1 118.9(11) . . ?
C23 C24 H24 120.5 . . ?
N1 C24 H24 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I3 Pb1 I1 Pb2 -138.93(3) . . . 3_676 ?
I3 Pb1 I1 Pb2 41.07(3) 3_676 . . 3_676 ?
I2 Pb1 I1 Pb2 134.710(19) 3_676 . . 3_676 ?
I2 Pb1 I1 Pb2 -45.290(19) . . . 3_676 ?
I1 Pb1 I1 Pb2 116(59) 3_676 . . 3_676 ?
I3 Pb1 I3 Pb2 -22(100) 3_676 . . . ?
I2 Pb1 I3 Pb2 -43.03(3) 3_676 . . . ?
I2 Pb1 I3 Pb2 136.97(3) . . . . ?
I1 Pb1 I3 Pb2 41.604(18) 3_676 . . . ?
I1 Pb1 I3 Pb2 -138.396(18) . . . . ?
I5 Pb2 I3 Pb1 125.41(3) . . . . ?
I4 Pb2 I3 Pb1 -133.78(2) . . . . ?
I6 Pb2 I3 Pb1 -70.22(19) . . . . ?
I1 Pb2 I3 Pb1 -39.28(3) 3_676 . . . ?
C5 N3 C1 C2 1(3) . . . . ?
C11 N3 C1 C2 178.7(18) . . . . ?
N3 C1 C2 C3 1(4) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
C1 N3 C5 C4 -3(2) . . . . ?
C11 N3 C5 C4 179.5(13) . . . . ?
C3 C4 C5 N3 2(2) . . . . ?
C10 N2 C6 C7 -2.1(15) . . . . ?
C18 N2 C6 C7 176.3(9) . . . . ?
N2 C6 C7 C8 -0.4(16) . . . . ?
C6 C7 C8 C9 1.4(17) . . . . ?
C7 C8 C9 C10 0.1(18) . . . . ?
C8 C9 C10 N2 -2.6(17) . . . . ?
C6 N2 C10 C9 3.7(16) . . . . ?
C18 N2 C10 C9 -174.8(10) . . . . ?
C5 N3 C11 C12 -105.8(12) . . . . ?
C1 N3 C11 C12 76.7(16) . . . . ?
N3 C11 C12 C13 -102.0(12) . . . . ?
N3 C11 C12 C17 75.4(13) . . . . ?
C17 C12 C13 C14 1.2(16) . . . . ?
C11 C12 C13 C14 178.6(10) . . . . ?
C12 C13 C14 C15 1.1(15) . . . . ?
C12 C13 C14 C19 176.0(10) . . . . ?
C13 C14 C15 C16 -1.9(15) . . . . ?
C19 C14 C15 C16 -176.3(10) . . . . ?
C14 C15 C16 C17 0.3(16) . . . . ?
C14 C15 C16 C18 -175.8(10) . . . . ?
C15 C16 C17 C12 2.0(16) . . . . ?
C18 C16 C17 C12 178.2(10) . . . . ?
C13 C12 C17 C16 -2.8(17) . . . . ?
C11 C12 C17 C16 179.8(10) . . . . ?
C6 N2 C18 C16 -108.5(11) . . . . ?
C10 N2 C18 C16 70.0(12) . . . . ?
C17 C16 C18 N2 53.6(14) . . . . ?
C15 C16 C18 N2 -130.2(10) . . . . ?
C20 N1 C19 C14 -82.7(12) . . . . ?
C24 N1 C19 C14 97.8(12) . . . . ?
C15 C14 C19 N1 -32.9(15) . . . . ?
C13 C14 C19 N1 152.6(9) . . . . ?
C24 N1 C20 C21 -1.3(18) . . . . ?
C19 N1 C20 C21 179.2(11) . . . . ?
N1 C20 C21 C22 0(2) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C23 C24 N1 -3(2) . . . . ?
C20 N1 C24 C23 2.7(17) . . . . ?
C19 N1 C24 C23 -177.8(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.365
_refine_diff_density_min         -2.033
_refine_diff_density_rms         0.206
####################################################################### 
# 
# 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_2
_audit_block_doi                 10.5517/cc14pymd
_database_code_depnum_ccdc_archive 'CCDC 1063784'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;
_audit_creation_date             2015-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H30 N3, I9 Pb3, O'
_chemical_formula_sum            'C27 H32 I9 N3 O Pb3'
_chemical_formula_weight         2178.22
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N4Ag1
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   19.5741(6)
_cell_length_b                   15.1598(5)
_cell_length_c                   15.9810(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.571(4)
_cell_angle_gamma                90
_cell_volume                     4700.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2871
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.1280
_cell_measurement_theta_min      3.4970
_shelx_estimated_absorpt_T_max   0.204
_shelx_estimated_absorpt_T_min   0.154
_exptl_absorpt_coefficient_mu    16.652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3784
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10807
_diffrn_reflns_point_group_measured_fraction_full 0.722
_diffrn_reflns_point_group_measured_fraction_max 0.718
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         2.968
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -17.00   12.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega   39.00   86.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885  178.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   41.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885  -57.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
  4 omega   -9.00   89.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885   77.0000  -60.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega  -53.00  -28.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885  -37.0000  -30.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0279623000
_diffrn_orient_matrix_UB_12      0.0260351000
_diffrn_orient_matrix_UB_13      0.0189074000
_diffrn_orient_matrix_UB_21      -0.0210332000
_diffrn_orient_matrix_UB_22      0.0382070000
_diffrn_orient_matrix_UB_23      -0.0053447000
_diffrn_orient_matrix_UB_31      -0.0105627000
_diffrn_orient_matrix_UB_32      -0.0071681000
_diffrn_orient_matrix_UB_33      0.0402442000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.436
_reflns_Friedel_fraction_full    0.444
_reflns_Friedel_fraction_max     0.436
_reflns_number_gt                5327
_reflns_number_total             6888
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details 
;
 Flack x determined using 1388 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6888
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0876
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C9, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C4, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C2, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C2, C3, C5, C1, C23, C24, C25, C26, C22, C27, C4, C8, C16, C17, C18, C19, C20,
  C21, C6, C11, C10, C12, C13, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, N1, N3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16),
 C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3107(10) 0.6652(11) 0.3859(12) 0.056(5) Uani 1 1 d . U . . .
N2 N 0.5221(13) 0.9571(12) 0.3909(14) 0.069(6) Uani 1 1 d . U . . .
N3 N 0.2786(12) 0.9204(15) 0.0657(17) 0.089(7) Uani 1 1 d . U . . .
C1 C 0.3088(13) 0.8247(17) 0.2259(17) 0.076(5) Uani 1 1 d . U . . .
H1 H 0.2791 0.7924 0.1872 0.091 Uiso 1 1 calc R . . . .
C2 C 0.3434(13) 0.7889(16) 0.2948(17) 0.070(5) Uani 1 1 d . U . . .
C3 C 0.3884(14) 0.8312(16) 0.3543(17) 0.076(6) Uani 1 1 d . U . . .
H3 H 0.4102 0.8006 0.4007 0.091 Uiso 1 1 calc R . . . .
C4 C 0.4011(15) 0.9216(16) 0.3444(18) 0.078(6) Uani 1 1 d . U . . .
C5 C 0.3648(13) 0.9594(18) 0.2779(17) 0.076(6) Uani 1 1 d . U . . .
H5 H 0.3694 1.0201 0.2725 0.091 Uiso 1 1 calc R . . . .
C6 C 0.3210(15) 0.9170(19) 0.2162(19) 0.087(6) Uani 1 1 d . U . . .
C7 C 0.3378(13) 0.6870(15) 0.3057(15) 0.070(6) Uani 1 1 d . U . . .
H7A H 0.3073 0.6627 0.2585 0.084 Uiso 1 1 calc R . . . .
H7B H 0.3829 0.6604 0.3058 0.084 Uiso 1 1 calc R . . . .
C8 C 0.4507(15) 0.9758(19) 0.4102(18) 0.094(7) Uani 1 1 d . U . . .
H8A H 0.4406 1.0383 0.4048 0.113 Uiso 1 1 calc R . . . .
H8B H 0.4458 0.9574 0.4673 0.113 Uiso 1 1 calc R . . . .
C9 C 0.2819(16) 0.966(2) 0.1455(19) 0.106(8) Uani 1 1 d . U . . .
H9A H 0.2354 0.9764 0.1581 0.128 Uiso 1 1 calc R . . . .
H9B H 0.3034 1.0233 0.1405 0.128 Uiso 1 1 calc R . . . .
C10 C 0.2452(11) 0.6873(15) 0.3975(15) 0.061(6) Uani 1 1 d . U . . .
H10 H 0.2165 0.7152 0.3545 0.073 Uiso 1 1 calc R . . . .
C11 C 0.2223(13) 0.6692(17) 0.4695(15) 0.074(7) Uani 1 1 d . U . . .
H11 H 0.1790 0.6900 0.4779 0.089 Uiso 1 1 calc R . . . .
C12 C 0.2600(13) 0.6201(16) 0.5339(16) 0.069(6) Uani 1 1 d . U . . .
C13 C 0.3252(14) 0.6008(17) 0.5208(17) 0.079(7) Uani 1 1 d . U . . .
H13 H 0.3544 0.5719 0.5627 0.094 Uiso 1 1 calc R . . . .
C14 C 0.3488(12) 0.6231(16) 0.4471(15) 0.066(6) Uani 1 1 d . U . . .
H14 H 0.3936 0.6079 0.4398 0.080 Uiso 1 1 calc R . . . .
C15 C 0.234(2) 0.596(2) 0.6093(19) 0.126(14) Uani 1 1 d . . . . .
H15A H 0.2308 0.6482 0.6431 0.189 Uiso 1 1 calc GR . . . .
H15B H 0.2651 0.5550 0.6400 0.189 Uiso 1 1 calc GR . . . .
H15C H 0.1896 0.5701 0.5960 0.189 Uiso 1 1 calc GR . . . .
C16 C 0.562(2) 0.935(2) 0.450(2) 0.107(10) Uani 1 1 d . U . . .
H16 H 0.5471 0.9256 0.5017 0.129 Uiso 1 1 calc R . . . .
C17 C 0.634(2) 0.923(2) 0.442(2) 0.115(10) Uani 1 1 d . U . . .
H17 H 0.6647 0.9026 0.4876 0.138 Uiso 1 1 calc R . . . .
C18 C 0.6559(19) 0.9420(17) 0.366(2) 0.092(7) Uani 1 1 d . U . . .
C19 C 0.6079(18) 0.973(2) 0.304(2) 0.105(8) Uani 1 1 d . U . . .
H19 H 0.6205 0.9921 0.2527 0.126 Uiso 1 1 calc R . . . .
C20 C 0.540(2) 0.9770(17) 0.319(2) 0.102(8) Uani 1 1 d . U . . .
H20 H 0.5058 0.9944 0.2757 0.122 Uiso 1 1 calc R . . . .
C21 C 0.7263(19) 0.937(2) 0.353(2) 0.131(11) Uani 1 1 d . U . . .
H21A H 0.7308 0.8964 0.3077 0.196 Uiso 1 1 calc GR . . . .
H21B H 0.7538 0.9173 0.4033 0.196 Uiso 1 1 calc GR . . . .
H21C H 0.7417 0.9944 0.3376 0.196 Uiso 1 1 calc GR . . . .
C22 C 0.3385(14) 0.896(2) 0.035(2) 0.103(9) Uani 1 1 d . U . . .
H22 H 0.3805 0.9084 0.0671 0.123 Uiso 1 1 calc R . . . .
C23 C 0.3386(19) 0.853(2) -0.040(2) 0.121(10) Uani 1 1 d . U . . .
H23 H 0.3803 0.8322 -0.0543 0.146 Uiso 1 1 calc R . . . .
C24 C 0.280(2) 0.840(2) -0.096(3) 0.124(9) Uani 1 1 d . U . . .
C25 C 0.220(2) 0.864(3) -0.060(3) 0.133(11) Uani 1 1 d . U . . .
H25 H 0.1766 0.8538 -0.0899 0.160 Uiso 1 1 calc R . . . .
C26 C 0.2234(17) 0.902(2) 0.016(3) 0.120(11) Uani 1 1 d . U . . .
H26 H 0.1818 0.9157 0.0348 0.144 Uiso 1 1 calc R . . . .
C27 C 0.277(2) 0.797(3) -0.173(3) 0.180(16) Uani 1 1 d . U . . .
H27A H 0.3216 0.7765 -0.1810 0.269 Uiso 1 1 calc GR . . . .
H27B H 0.2602 0.8376 -0.2175 0.269 Uiso 1 1 calc GR . . . .
H27C H 0.2455 0.7483 -0.1738 0.269 Uiso 1 1 calc GR . . . .
Pb1 Pb 0.53306(5) 0.43648(5) 0.69678(6) 0.0528(2) Uani 1 1 d . . . . .
Pb2 Pb 0.52779(5) 0.40040(6) 0.44462(6) 0.0531(2) Uani 1 1 d . . . . .
Pb3 Pb 0.52881(5) 0.71820(5) 0.70090(6) 0.0575(2) Uani 1 1 d . . . . .
I1 I 0.64247(7) 0.56800(10) 0.81612(10) 0.0611(4) Uani 1 1 d . . . . .
I2 I 0.54227(11) 0.28015(12) 0.80795(14) 0.0976(7) Uani 1 1 d . . . . .
I3 I 0.64420(8) 0.35192(11) 0.59427(11) 0.0716(5) Uani 1 1 d . . . . .
I4 I 0.41176(8) 0.35830(11) 0.56428(11) 0.0686(5) Uani 1 1 d . . . . .
I5 I 0.41684(7) 0.44328(10) 0.27964(10) 0.0590(4) Uani 1 1 d . . . . .
I6 I 0.53322(9) 0.59508(10) 0.54033(11) 0.0679(4) Uani 1 1 d . . . . .
I7 I 0.41783(11) 0.83933(13) 0.61812(13) 0.0947(6) Uani 1 1 d . . . . .
I8 I 0.52514(9) 0.79515(11) 0.88753(11) 0.0724(5) Uani 1 1 d . . . . .
I9 I 0.64799(10) 0.82965(13) 0.66564(13) 0.0901(6) Uani 1 1 d . . . . .
O1 O 0.5101(16) 0.1245(17) 0.6132(17) 0.166(11) Uani 1 1 d . . . . .


_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
N1 C7 1.49(3) . ?
N1 C10 1.36(3) . ?
N1 C14 1.31(3) . ?
N2 C8 1.50(3) . ?
N2 C16 1.19(4) . ?
N2 C20 1.28(3) . ?
N3 C9 1.45(4) . ?
N3 C22 1.38(4) . ?
N3 C26 1.29(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.33(3) . ?
C1 C6 1.43(3) . ?
C2 C3 1.37(3) . ?
C2 C7 1.56(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.40(3) . ?
C4 C5 1.33(4) . ?
C4 C8 1.57(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.38(4) . ?
C6 C9 1.48(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.32(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.40(3) . ?
C12 C13 1.35(3) . ?
C12 C15 1.41(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.36(3) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.43(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.37(4) . ?
C18 C19 1.36(4) . ?
C18 C21 1.42(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.39(4) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.37(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.37(5) . ?
C24 C25 1.44(6) . ?
C24 C27 1.38(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.33(5) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
Pb1 I1 3.3351(17) . ?
Pb1 I2 2.953(2) . ?
Pb1 I3 3.1621(19) . ?
Pb1 I4 3.1939(19) . ?
Pb1 I5 3.3234(17) 2_565 ?
Pb2 I1 3.2712(18) 2_564 ?
Pb2 I3 3.1648(19) . ?
Pb2 I4 3.2197(19) . ?
Pb2 I5 3.2529(18) . ?
Pb2 I6 3.3193(18) . ?
Pb2 I8 3.1001(18) 2_564 ?
Pb3 I6 3.1836(19) . ?
Pb3 I7 3.014(2) . ?
Pb3 I8 3.2121(19) . ?
Pb3 I9 2.993(2) . ?
I1 Pb2 3.2712(18) 2_565 ?
I5 Pb1 3.3235(17) 2_564 ?
I8 Pb2 3.1000(18) 2_565 ?

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
C10 N1 C7 121(2) . . ?
C14 N1 C7 121(2) . . ?
C14 N1 C10 118(2) . . ?
C16 N2 C8 115(3) . . ?
C16 N2 C20 123(3) . . ?
C20 N2 C8 121(3) . . ?
C22 N3 C9 120(3) . . ?
C26 N3 C9 126(3) . . ?
C26 N3 C22 114(3) . . ?
C2 C1 H1 122.8 . . ?
C2 C1 C6 114(3) . . ?
C6 C1 H1 122.8 . . ?
C1 C2 C3 127(3) . . ?
C1 C2 C7 117(3) . . ?
C3 C2 C7 116(2) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C8 123(3) . . ?
C5 C4 C3 115(3) . . ?
C5 C4 C8 122(2) . . ?
C4 C5 H5 117.0 . . ?
C4 C5 C6 126(3) . . ?
C6 C5 H5 117.0 . . ?
C1 C6 C9 120(3) . . ?
C5 C6 C1 118(3) . . ?
C5 C6 C9 121(3) . . ?
N1 C7 C2 110.8(17) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N2 C8 C4 106(2) . . ?
N2 C8 H8A 110.5 . . ?
N2 C8 H8B 110.5 . . ?
C4 C8 H8A 110.5 . . ?
C4 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
N3 C9 C6 113(3) . . ?
N3 C9 H9A 109.0 . . ?
N3 C9 H9B 109.0 . . ?
C6 C9 H9A 109.0 . . ?
C6 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N1 C10 H10 119.9 . . ?
C11 C10 N1 120(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 118.4 . . ?
C10 C11 C12 123(2) . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C15 123(3) . . ?
C13 C12 C11 115(2) . . ?
C13 C12 C15 122(3) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121(3) . . ?
C14 C13 H13 119.5 . . ?
N1 C14 C13 123(2) . . ?
N1 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16 119.2 . . ?
N2 C16 C17 122(3) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 121.0 . . ?
C18 C17 C16 118(4) . . ?
C18 C17 H17 121.0 . . ?
C17 C18 C21 123(4) . . ?
C19 C18 C17 117(4) . . ?
C19 C18 C21 120(3) . . ?
C18 C19 H19 120.8 . . ?
C18 C19 C20 118(3) . . ?
C20 C19 H19 120.8 . . ?
N2 C20 C19 122(4) . . ?
N2 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 H22 118.7 . . ?
C23 C22 N3 123(3) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 H23 118.4 . . ?
C22 C23 C24 123(4) . . ?
C24 C23 H23 118.4 . . ?
C23 C24 C25 111(4) . . ?
C23 C24 C27 126(5) . . ?
C27 C24 C25 122(4) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122(4) . . ?
C26 C25 H25 118.9 . . ?
N3 C26 C25 127(4) . . ?
N3 C26 H26 116.7 . . ?
C25 C26 H26 116.7 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
I2 Pb1 I1 98.75(6) . . ?
I2 Pb1 I3 89.70(6) . . ?
I2 Pb1 I4 94.71(6) . . ?
I2 Pb1 I5 101.02(6) . 2_565 ?
I3 Pb1 I1 96.02(5) . . ?
I3 Pb1 I4 90.47(5) . . ?
I3 Pb1 I5 169.28(5) . 2_565 ?
I4 Pb1 I1 165.07(5) . . ?
I4 Pb1 I5 88.83(5) . 2_565 ?
I5 Pb1 I1 82.29(4) 2_565 . ?
I1 Pb2 I6 100.14(5) 2_564 . ?
I3 Pb2 I1 91.32(5) . 2_564 ?
I3 Pb2 I4 89.95(5) . . ?
I3 Pb2 I5 175.02(5) . . ?
I3 Pb2 I6 83.23(5) . . ?
I4 Pb2 I1 176.37(5) . 2_564 ?
I4 Pb2 I5 94.20(5) . . ?
I4 Pb2 I6 83.39(5) . . ?
I5 Pb2 I1 84.37(5) . 2_564 ?
I5 Pb2 I6 99.98(4) . . ?
I8 Pb2 I1 86.65(5) 2_564 2_564 ?
I8 Pb2 I3 89.01(5) 2_564 . ?
I8 Pb2 I4 89.97(5) 2_564 . ?
I8 Pb2 I5 88.23(5) 2_564 . ?
I8 Pb2 I6 169.77(5) 2_564 . ?
I6 Pb3 I8 165.39(5) . . ?
I7 Pb3 I6 95.62(6) . . ?
I7 Pb3 I8 94.78(6) . . ?
I9 Pb3 I6 94.28(6) . . ?
I9 Pb3 I7 96.20(6) . . ?
I9 Pb3 I8 94.77(6) . . ?
Pb2 I1 Pb1 90.26(4) 2_565 . ?
Pb1 I3 Pb2 79.71(4) . . ?
Pb1 I4 Pb2 78.42(4) . . ?
Pb2 I5 Pb1 90.78(4) . 2_564 ?
Pb3 I6 Pb2 152.88(6) . . ?
Pb2 I8 Pb3 85.67(4) 2_565 . ?

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 C10 C11 C12 -6(4) . . . . ?
N2 C16 C17 C18 4(5) . . . . ?
N3 C22 C23 C24 7(5) . . . . ?
C1 C2 C3 C4 0(4) . . . . ?
C1 C2 C7 N1 -122(2) . . . . ?
C1 C6 C9 N3 -46(4) . . . . ?
C2 C1 C6 C5 -1(3) . . . . ?
C2 C1 C6 C9 -176(2) . . . . ?
C2 C3 C4 C5 3(4) . . . . ?
C2 C3 C4 C8 179(2) . . . . ?
C3 C2 C7 N1 63(3) . . . . ?
C3 C4 C5 C6 -5(4) . . . . ?
C3 C4 C8 N2 81(3) . . . . ?
C4 C5 C6 C1 5(4) . . . . ?
C4 C5 C6 C9 179(3) . . . . ?
C5 C4 C8 N2 -103(3) . . . . ?
C5 C6 C9 N3 140(3) . . . . ?
C6 C1 C2 C3 -1(4) . . . . ?
C6 C1 C2 C7 -175(2) . . . . ?
C7 N1 C10 C11 -179(2) . . . . ?
C7 N1 C14 C13 -179(2) . . . . ?
C7 C2 C3 C4 174(2) . . . . ?
C8 N2 C16 C17 -174(3) . . . . ?
C8 N2 C20 C19 170(3) . . . . ?
C8 C4 C5 C6 179(2) . . . . ?
C9 N3 C22 C23 -179(3) . . . . ?
C9 N3 C26 C25 176(4) . . . . ?
C10 N1 C7 C2 66(3) . . . . ?
C10 N1 C14 C13 0(3) . . . . ?
C10 C11 C12 C13 7(4) . . . . ?
C10 C11 C12 C15 -176(3) . . . . ?
C11 C12 C13 C14 -4(4) . . . . ?
C12 C13 C14 N1 1(4) . . . . ?
C14 N1 C7 C2 -115(2) . . . . ?
C14 N1 C10 C11 2(3) . . . . ?
C15 C12 C13 C14 179(3) . . . . ?
C16 N2 C8 C4 -129(3) . . . . ?
C16 N2 C20 C19 1(4) . . . . ?
C16 C17 C18 C19 2(4) . . . . ?
C16 C17 C18 C21 176(3) . . . . ?
C17 C18 C19 C20 -5(4) . . . . ?
C18 C19 C20 N2 5(4) . . . . ?
C20 N2 C8 C4 61(3) . . . . ?
C20 N2 C16 C17 -5(5) . . . . ?
C21 C18 C19 C20 180(3) . . . . ?
C22 N3 C9 C6 -57(4) . . . . ?
C22 N3 C26 C25 -2(5) . . . . ?
C22 C23 C24 C25 -9(5) . . . . ?
C22 C23 C24 C27 -180(4) . . . . ?
C23 C24 C25 C26 5(5) . . . . ?
C24 C25 C26 N3 0(6) . . . . ?
C26 N3 C9 C6 126(3) . . . . ?
C26 N3 C22 C23 -2(4) . . . . ?
C27 C24 C25 C26 177(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
