# 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 2017

####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1556785'
_audit_update_record             
;
2017-06-19 deposited with the CCDC.
2017-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H5.75 I22 N12 O3 Pb5'
_chemical_formula_weight         4482.03

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   26.628(6)
_cell_length_b                   12.917(3)
_cell_length_c                   26.346(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9062(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7623
_exptl_absorpt_coefficient_mu    16.787
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41820
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8168
_reflns_number_gt                6824
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0846P)²+178.9513P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8168
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.37096(3) 0.7500 0.21453(3) 0.03017(18) Uani 1 2 d S . .
Pb2 Pb 0.55427(3) 0.7500 0.17464(3) 0.02958(18) Uani 1 2 d S . .
Pb3 Pb 0.57041(3) 0.2500 0.17083(3) 0.02676(18) Uani 1 2 d S . .
Pb4 Pb 0.66490(3) 0.2500 0.39974(3) 0.02915(18) Uani 1 2 d S . .
Pb5 Pb 0.65026(3) 0.7500 0.39699(3) 0.02790(18) Uani 1 2 d S . .
I1 I 0.31350(6) 0.7500 0.31456(6) 0.0505(4) Uiso 1 2 d S . .
I2 I 0.27418(5) 0.7500 0.14304(6) 0.0454(4) Uani 1 2 d S . .
I3 I 0.36787(4) 0.50359(8) 0.21949(4) 0.0425(3) Uani 1 1 d . . .
I4 I 0.44753(5) 0.7500 0.11081(5) 0.0389(3) Uani 1 2 d S . .
I5 I 0.48045(5) 0.7500 0.26976(5) 0.0388(3) Uani 1 2 d S . .
I6 I 0.61664(5) 0.7500 0.06949(6) 0.0478(4) Uani 1 2 d S . .
I7 I 0.64278(5) 0.7500 0.25795(5) 0.0426(3) Uani 1 2 d S . .
I8 I 0.56248(4) 0.50087(7) 0.17702(4) 0.0403(2) Uani 1 1 d . . .
I9 I 0.59395(6) 0.2500 0.28762(5) 0.0474(4) Uani 1 2 d S . .
I10 I 0.68123(5) 0.2500 0.13573(6) 0.0408(3) Uani 1 2 d S . .
I11 I 0.52861(5) 0.2500 0.05216(5) 0.0351(3) Uani 1 2 d S . .
I12 I 0.45305(5) 0.2500 0.19675(5) 0.0312(3) Uani 1 2 d S . .
I13 I 0.77563(6) 0.2500 0.35049(6) 0.0576(4) Uani 1 2 d S . .
I14 I 0.71348(6) 0.2500 0.50279(5) 0.0516(4) Uani 1 2 d S . .
I15 I 0.55703(5) 0.2500 0.45247(5) 0.0387(3) Uani 1 2 d S . .
I16 I 0.65580(4) 0.49938(7) 0.38912(4) 0.0457(3) Uani 1 1 d . . .
I17 I 0.67731(5) 0.7500 0.50807(5) 0.0437(3) Uani 1 2 d S . .
I18 I 0.54000(5) 0.7500 0.42049(5) 0.0403(3) Uani 1 2 d S . .
I19 I 0.41493(5) 0.2500 0.35324(5) 0.0396(3) Uani 1 2 d S . .
N1 N 0.5553(5) 0.5435(11) -0.1076(5) 0.046(3) Uani 1 1 d . . .
H1A H 0.5686 0.4939 -0.1269 0.068 Uiso 1 1 calc R . .
H1B H 0.5388 0.5882 -0.1271 0.068 Uiso 1 1 calc R . .
H1C H 0.5342 0.5153 -0.0853 0.068 Uiso 1 1 calc R . .
N2 N 0.6135(5) 0.4826(13) -0.0087(7) 0.064(4) Uani 1 1 d . . .
H2 H 0.5830 0.4933 0.0010 0.076 Uiso 1 1 calc R . .
N3 N 0.4852(5) 1.0498(11) 0.2941(5) 0.048(3) Uani 1 1 d . . .
H3A H 0.4589 1.0110 0.2855 0.072 Uiso 1 1 calc R . .
H3B H 0.5078 1.0486 0.2693 0.072 Uiso 1 1 calc R . .
H3C H 0.4751 1.1147 0.2993 0.072 Uiso 1 1 calc R . .
N4 N 0.4737(6) 1.0509(11) 0.4242(5) 0.049(3) Uani 1 1 d . . .
H4 H 0.4984 1.0935 0.4264 0.059 Uiso 1 1 calc R . .
N5 N 0.7677(5) 0.0399(13) 0.7775(5) 0.055(4) Uani 1 1 d . . .
H5A H 0.7802 0.1023 0.7711 0.083 Uiso 1 1 calc R . .
H5B H 0.7768 0.0201 0.8085 0.083 Uiso 1 1 calc R . .
H5C H 0.7343 0.0422 0.7757 0.083 Uiso 1 1 calc R . .
N6 N 0.7251(4) -0.0713(10) 0.6740(5) 0.036(3) Uani 1 1 d . . .
H6 H 0.7114 -0.1129 0.6954 0.043 Uiso 1 1 calc R . .
C1 C 0.5961(6) 0.5985(12) -0.0799(6) 0.042(4) Uani 1 1 d . . .
H1A H 0.6155 0.6386 -0.1041 0.051 Uiso 1 1 calc R . .
H1B H 0.5810 0.6467 -0.0561 0.051 Uiso 1 1 calc R . .
C2 C 0.6306(5) 0.5289(12) -0.0518(6) 0.035(3) Uani 1 1 d . . .
C3 C 0.6781(6) 0.5109(18) -0.0656(6) 0.063(6) Uani 1 1 d . . .
H3 H 0.6916 0.5451 -0.0935 0.076 Uiso 1 1 calc R . .
C4 C 0.7080(7) 0.440(2) -0.0379(8) 0.087(8) Uani 1 1 d . . .
H4 H 0.7397 0.4212 -0.0496 0.104 Uiso 1 1 calc R . .
C5 C 0.6904(8) 0.4003(19) 0.0050(9) 0.078(7) Uani 1 1 d . . .
H5 H 0.7108 0.3587 0.0250 0.093 Uiso 1 1 calc R . .
C6 C 0.6436(8) 0.420(2) 0.0194(9) 0.089(8) Uani 1 1 d . . .
H6 H 0.6313 0.3903 0.0490 0.107 Uiso 1 1 calc R . .
C7 C 0.5076(5) 1.0092(13) 0.3404(6) 0.043(4) Uani 1 1 d . . .
H7A H 0.5334 1.0565 0.3521 0.052 Uiso 1 1 calc R . .
H7B H 0.5234 0.9432 0.3331 0.052 Uiso 1 1 calc R . .
C8 C 0.4694(5) 0.9947(13) 0.3819(6) 0.040(4) Uani 1 1 d . . .
C9 C 0.4304(6) 0.9264(13) 0.3795(6) 0.042(4) Uani 1 1 d . . .
H9 H 0.4255 0.8874 0.3502 0.050 Uiso 1 1 calc R . .
C10 C 0.3980(6) 0.9147(14) 0.4201(7) 0.050(4) Uani 1 1 d . . .
H10 H 0.3722 0.8664 0.4185 0.060 Uiso 1 1 calc R . .
C11 C 0.4039(7) 0.9729(15) 0.4617(6) 0.054(4) Uani 1 1 d . . .
H11 H 0.3824 0.9647 0.4893 0.064 Uiso 1 1 calc R . .
C12 C 0.4419(8) 1.0450(12) 0.4633(6) 0.056(5) Uani 1 1 d . . .
H12 H 0.4455 1.0888 0.4911 0.068 Uiso 1 1 calc R . .
C13 C 0.7863(6) -0.0323(14) 0.7412(6) 0.047(4) Uani 1 1 d . . .
H13A H 0.7778 -0.1018 0.7521 0.056 Uiso 1 1 calc R . .
H13B H 0.8226 -0.0271 0.7400 0.056 Uiso 1 1 calc R . .
C14 C 0.7659(5) -0.0154(11) 0.6895(5) 0.033(3) Uani 1 1 d . . .
C15 C 0.7871(5) 0.0498(14) 0.6562(6) 0.044(4) Uani 1 1 d . . .
H15 H 0.8153 0.0877 0.6655 0.053 Uiso 1 1 calc R . .
C16 C 0.7671(6) 0.0610(14) 0.6075(6) 0.048(4) Uani 1 1 d . . .
H16 H 0.7819 0.1068 0.5848 0.058 Uiso 1 1 calc R . .
C17 C 0.7262(6) 0.0055(11) 0.5933(5) 0.038(3) Uani 1 1 d . . .
H17 H 0.7122 0.0138 0.5613 0.045 Uiso 1 1 calc R . .
C18 C 0.7057(5) -0.0647(12) 0.6283(6) 0.041(3) Uani 1 1 d . . .
H18 H 0.6786 -0.1062 0.6192 0.049 Uiso 1 1 calc R . .
O1 O 0.5207(5) 0.9397(10) 0.0401(5) 0.057(3) Uiso 1 1 d . . .
O2 O 0.8132(5) 0.2500 0.2252(5) 0.036(3) Uiso 1 2 d S . .


_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 I1 3.0472(18) . ?
Pb1 I3 3.1867(12) 8_575 ?
Pb1 I3 3.1867(12) . ?
Pb1 I2 3.1919(16) . ?
Pb1 I5 3.2586(15) . ?
Pb1 I4 3.4094(16) . ?
Pb2 I5 3.1850(15) . ?
Pb2 I7 3.2205(15) . ?
Pb2 I8 3.2260(12) 8_575 ?
Pb2 I8 3.2260(12) . ?
Pb2 I6 3.2301(17) . ?
Pb2 I4 3.3027(16) . ?
Pb3 I10 3.0924(16) . ?
Pb3 I9 3.1400(16) . ?
Pb3 I12 3.1988(15) . ?
Pb3 I8 3.2515(12) . ?
Pb3 I8 3.2515(12) 8_565 ?
Pb3 I11 3.3188(15) . ?
Pb4 I14 3.0074(17) . ?
Pb4 I15 3.1907(16) . ?
Pb4 I13 3.2214(17) . ?
Pb4 I16 3.2424(12) 8_565 ?
Pb4 I16 3.2424(12) . ?
Pb5 I18 3.0005(16) . ?
Pb5 I17 3.0139(16) . ?
Pb5 I16 3.2473(12) 8_575 ?
Pb5 I16 3.2473(12) . ?
N1 C1 1.49(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N2 C6 1.36(2) . ?
N2 C2 1.36(2) . ?
N2 H2 0.8600 . ?
N3 C7 1.46(2) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N4 C12 1.33(2) . ?
N4 C8 1.33(2) . ?
N4 H4 0.8600 . ?
N5 C13 1.43(2) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
N6 C18 1.313(19) . ?
N6 C14 1.368(18) . ?
N6 H6 0.8600 . ?
C1 C2 1.48(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.34(2) . ?
C3 C4 1.42(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.33(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.33(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.50(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.36(2) . ?
C9 C10 1.38(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.34(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.38(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.48(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.34(2) . ?
C15 C16 1.39(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.36(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.40(2) . ?
C17 H17 0.9300 . ?
C18 H18 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
I1 Pb1 I3 87.23(2) . 8_575 ?
I1 Pb1 I3 87.23(2) . . ?
I3 Pb1 I3 174.45(5) 8_575 . ?
I1 Pb1 I2 96.03(5) . . ?
I3 Pb1 I2 90.19(2) 8_575 . ?
I3 Pb1 I2 90.19(2) . . ?
I1 Pb1 I5 93.62(4) . . ?
I3 Pb1 I5 90.27(2) 8_575 . ?
I3 Pb1 I5 90.27(2) . . ?
I2 Pb1 I5 170.36(4) . . ?
I1 Pb1 I4 173.41(5) . . ?
I3 Pb1 I4 92.77(2) 8_575 . ?
I3 Pb1 I4 92.77(2) . . ?
I2 Pb1 I4 90.56(4) . . ?
I5 Pb1 I4 79.79(4) . . ?
I5 Pb2 I7 85.15(4) . . ?
I5 Pb2 I8 91.52(2) . 8_575 ?
I7 Pb2 I8 86.40(2) . 8_575 ?
I5 Pb2 I8 91.52(2) . . ?
I7 Pb2 I8 86.40(2) . . ?
I8 Pb2 I8 171.92(4) 8_575 . ?
I5 Pb2 I6 172.83(4) . . ?
I7 Pb2 I6 102.02(5) . . ?
I8 Pb2 I6 88.96(2) 8_575 . ?
I8 Pb2 I6 88.96(2) . . ?
I5 Pb2 I4 82.50(4) . . ?
I7 Pb2 I4 167.65(4) . . ?
I8 Pb2 I4 93.91(2) 8_575 . ?
I8 Pb2 I4 93.91(2) . . ?
I6 Pb2 I4 90.33(4) . . ?
I10 Pb3 I9 95.89(5) . . ?
I10 Pb3 I12 174.93(4) . . ?
I9 Pb3 I12 89.19(4) . . ?
I10 Pb3 I8 94.41(2) . . ?
I9 Pb3 I8 87.93(2) . . ?
I12 Pb3 I8 85.75(2) . . ?
I10 Pb3 I8 94.41(2) . 8_565 ?
I9 Pb3 I8 87.93(2) . 8_565 ?
I12 Pb3 I8 85.75(2) . 8_565 ?
I8 Pb3 I8 170.59(4) . 8_565 ?
I10 Pb3 I11 92.20(4) . . ?
I9 Pb3 I11 171.91(4) . . ?
I12 Pb3 I11 82.73(4) . . ?
I8 Pb3 I11 91.46(2) . . ?
I8 Pb3 I11 91.46(2) 8_565 . ?
I14 Pb4 I15 89.67(5) . . ?
I14 Pb4 I13 88.27(5) . . ?
I15 Pb4 I13 177.94(5) . . ?
I14 Pb4 I16 96.32(2) . 8_565 ?
I15 Pb4 I16 88.30(2) . 8_565 ?
I13 Pb4 I16 91.93(2) . 8_565 ?
I14 Pb4 I16 96.32(2) . . ?
I15 Pb4 I16 88.30(2) . . ?
I13 Pb4 I16 91.93(2) . . ?
I16 Pb4 I16 166.89(5) 8_565 . ?
I18 Pb5 I17 91.92(4) . . ?
I18 Pb5 I16 93.31(2) . 8_575 ?
I17 Pb5 I16 92.93(2) . 8_575 ?
I18 Pb5 I16 93.31(2) . . ?
I17 Pb5 I16 92.93(2) . . ?
I16 Pb5 I16 171.01(5) 8_575 . ?
Pb2 I4 Pb1 96.12(4) . . ?
Pb2 I5 Pb1 101.59(4) . . ?
Pb2 I8 Pb3 176.01(4) . . ?
Pb4 I16 Pb5 171.22(4) . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C6 N2 C2 121.1(16) . . ?
C6 N2 H2 119.4 . . ?
C2 N2 H2 119.4 . . ?
C7 N3 H3A 109.5 . . ?
C7 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C7 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C12 N4 C8 124.0(15) . . ?
C12 N4 H4 118.0 . . ?
C8 N4 H4 118.0 . . ?
C13 N5 H5A 109.5 . . ?
C13 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
C13 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C18 N6 C14 123.6(13) . . ?
C18 N6 H6 118.2 . . ?
C14 N6 H6 118.2 . . ?
C2 C1 N1 114.0(12) . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
N1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 N2 117.9(15) . . ?
C3 C2 C1 123.8(15) . . ?
N2 C2 C1 118.4(13) . . ?
C2 C3 C4 120.3(17) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.3(17) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 120(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 N2 121(2) . . ?
C5 C6 H6 119.5 . . ?
N2 C6 H6 119.5 . . ?
N3 C7 C8 112.1(12) . . ?
N3 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N3 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N4 C8 C9 117.2(14) . . ?
N4 C8 C7 118.7(15) . . ?
C9 C8 C7 124.1(15) . . ?
C8 C9 C10 120.5(15) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.0(17) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.4(16) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
N4 C12 C11 118.7(14) . . ?
N4 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
N5 C13 C14 113.2(14) . . ?
N5 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N5 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 N6 118.0(13) . . ?
C15 C14 C13 122.8(14) . . ?
N6 C14 C13 119.2(14) . . ?
C14 C15 C16 120.5(15) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.3(15) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 118.2(14) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
N6 C18 C17 119.3(13) . . ?
N6 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?

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
I5 Pb2 I4 Pb1 0.0 . . . . ?
I7 Pb2 I4 Pb1 0.000(1) . . . . ?
I8 Pb2 I4 Pb1 -91.02(2) 8_575 . . . ?
I8 Pb2 I4 Pb1 91.02(2) . . . . ?
I6 Pb2 I4 Pb1 180.0 . . . . ?
I1 Pb1 I4 Pb2 0.000(5) . . . . ?
I3 Pb1 I4 Pb2 89.78(2) 8_575 . . . ?
I3 Pb1 I4 Pb2 -89.78(2) . . . . ?
I2 Pb1 I4 Pb2 180.0 . . . . ?
I5 Pb1 I4 Pb2 0.0 . . . . ?
I7 Pb2 I5 Pb1 180.0 . . . . ?
I8 Pb2 I5 Pb1 93.75(2) 8_575 . . . ?
I8 Pb2 I5 Pb1 -93.75(2) . . . . ?
I6 Pb2 I5 Pb1 0.0 . . . . ?
I4 Pb2 I5 Pb1 0.0 . . . . ?
I1 Pb1 I5 Pb2 180.0 . . . . ?
I3 Pb1 I5 Pb2 -92.76(2) 8_575 . . . ?
I3 Pb1 I5 Pb2 92.76(2) . . . . ?
I2 Pb1 I5 Pb2 0.0 . . . . ?
I4 Pb1 I5 Pb2 0.0 . . . . ?
I5 Pb2 I8 Pb3 139.7(6) . . . . ?
I7 Pb2 I8 Pb3 -135.2(6) . . . . ?
I8 Pb2 I8 Pb3 -108.2(6) 8_575 . . . ?
I6 Pb2 I8 Pb3 -33.1(6) . . . . ?
I4 Pb2 I8 Pb3 57.1(6) . . . . ?
I10 Pb3 I8 Pb2 75.0(6) . . . . ?
I9 Pb3 I8 Pb2 170.8(6) . . . . ?
I12 Pb3 I8 Pb2 -99.9(6) . . . . ?
I8 Pb3 I8 Pb2 -125.3(5) 8_565 . . . ?
I11 Pb3 I8 Pb2 -17.3(6) . . . . ?
I14 Pb4 I16 Pb5 -14.5(3) . . . . ?
I15 Pb4 I16 Pb5 75.0(3) . . . . ?
I13 Pb4 I16 Pb5 -102.9(3) . . . . ?
I16 Pb4 I16 Pb5 150.05(18) 8_565 . . . ?
I18 Pb5 I16 Pb4 -89.4(3) . . . . ?
I17 Pb5 I16 Pb4 2.7(3) . . . . ?
I16 Pb5 I16 Pb4 133.4(2) 8_575 . . . ?
C6 N2 C2 C3 0(3) . . . . ?
C6 N2 C2 C1 -178.5(19) . . . . ?
N1 C1 C2 C3 109.1(19) . . . . ?
N1 C1 C2 N2 -72.8(19) . . . . ?
N2 C2 C3 C4 4(3) . . . . ?
C1 C2 C3 C4 -177.3(19) . . . . ?
C2 C3 C4 C5 -7(4) . . . . ?
C3 C4 C5 C6 6(4) . . . . ?
C4 C5 C6 N2 -2(4) . . . . ?
C2 N2 C6 C5 -1(4) . . . . ?
C12 N4 C8 C9 -1(2) . . . . ?
C12 N4 C8 C7 179.6(14) . . . . ?
N3 C7 C8 N4 -116.1(16) . . . . ?
N3 C7 C8 C9 65(2) . . . . ?
N4 C8 C9 C10 -2(2) . . . . ?
C7 C8 C9 C10 177.4(15) . . . . ?
C8 C9 C10 C11 2(3) . . . . ?
C9 C10 C11 C12 1(3) . . . . ?
C8 N4 C12 C11 4(2) . . . . ?
C10 C11 C12 N4 -4(3) . . . . ?
C18 N6 C14 C15 0(2) . . . . ?
C18 N6 C14 C13 -177.1(14) . . . . ?
N5 C13 C14 C15 87.3(19) . . . . ?
N5 C13 C14 N6 -95.5(17) . . . . ?
N6 C14 C15 C16 1(2) . . . . ?
C13 C14 C15 C16 178.5(15) . . . . ?
C14 C15 C16 C17 -1(3) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C14 N6 C18 C17 -2(2) . . . . ?
C16 C17 C18 N6 3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         5.175
_refine_diff_density_min         -8.026
_refine_diff_density_rms         0.492
