# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Lang, Jian-Ping'
_publ_contact_author_email       jplang@suda.edu.cn

_publ_section_title              
;
Unique assembly of low-dimensional
viologen iodoplumbates and their improved
semiconducting properties
;
loop_
_publ_author_name
'Yang Chen'
'Zi-Ou Wang'
'Zhou Yang'
'Zhi-Gang Ren'
'Hong-Xi Li'
'Jian-Ping Lang'

# Attachment '- C0CC01826K_ccdc_765932_765933_cif.txt'

# Attachment 'JPLangCif.CIF'

#==============================================================================

data_1
#TrackingRef '- C0CC01826K_ccdc_765932_765933_cif.txt'

_database_code_depnum_ccdc_archive 'CCDC 765932'
#TrackingRef 'JPLangCif.CIF'

#==============================================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '6(C31 H28 N2), I38 Pb13'
_chemical_formula_sum            'C186 H168 I38 N12 Pb13'
_chemical_formula_weight         10087.12

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'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  '-R 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   24.7119(15)
_cell_length_b                   24.7119(15)
_cell_length_c                   37.0183(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     19577.6(19)
_cell_formula_units_Z            3
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    26219
_cell_measurement_theta_min      3.2967
_cell_measurement_theta_max      27.4971

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             13344
_exptl_absorpt_coefficient_mu    12.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.075
_exptl_absorpt_correction_T_max  0.098
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(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  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            51197
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         24.99
_reflns_number_total             7647
_reflns_number_gt                6734
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0953P)^2^+283.8024P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.000040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         7647
_refine_ls_number_parameters     322
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.1869
_refine_ls_wR_factor_gt          0.1789
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.143
_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
N1 N 0.4825(4) 0.5039(4) 0.68330(18) 0.067(3) Uani 1 1 d G . .
C1 C 0.4711(5) 0.4431(4) 0.67948(19) 0.083(5) Uani 1 1 d G B .
C2 C 0.4490(5) 0.4118(3) 0.6469(2) 0.076(4) Uani 1 1 d G . .
H2 H 0.4413 0.3707 0.6443 0.091 Uiso 1 1 calc R . .
C3 C 0.4382(4) 0.4413(4) 0.61807(18) 0.057(3) Uani 1 1 d G . .
C4 C 0.4496(4) 0.5020(4) 0.62189(19) 0.066(3) Uani 1 1 d G . .
H4 H 0.4423 0.5220 0.6024 0.079 Uiso 1 1 calc R . .
C5 C 0.4717(4) 0.5333(3) 0.6545(2) 0.077(4) Uani 1 1 d G . .
H5 H 0.4794 0.5744 0.6571 0.092 Uiso 1 1 calc R . .
N2 N 0.3783(4) 0.3559(4) 0.51500(16) 0.053(2) Uani 1 1 d G . .
C6 C 0.4116(4) 0.3383(4) 0.5377(2) 0.072(4) Uani 1 1 d G . .
H6 H 0.4220 0.3085 0.5299 0.086 Uiso 1 1 calc R . .
C7 C 0.4295(4) 0.3649(4) 0.5718(2) 0.070(4) Uani 1 1 d G . .
H7 H 0.4521 0.3529 0.5871 0.084 Uiso 1 1 calc R . .
C8 C 0.4141(4) 0.4090(4) 0.58327(17) 0.058(3) Uani 1 1 d G . .
C9 C 0.3807(4) 0.4266(4) 0.5606(2) 0.064(3) Uani 1 1 d G . .
H9 H 0.3703 0.4565 0.5683 0.077 Uiso 1 1 calc R . .
C10 C 0.3628(4) 0.4001(4) 0.5265(2) 0.073(4) Uani 1 1 d G . .
H10 H 0.3403 0.4120 0.5111 0.088 Uiso 1 1 calc R . .
C11 C 0.5063(8) 0.5400(8) 0.7173(4) 0.086(5) Uani 1 1 d . . .
H11A H 0.4821 0.5137 0.7377 0.103 Uiso 1 1 calc R . .
H11B H 0.5000 0.5762 0.7165 0.103 Uiso 1 1 calc R . .
C12 C 0.5742(4) 0.5625(5) 0.7236(3) 0.077(4) Uani 1 1 d G . .
C13 C 0.5905(6) 0.5506(5) 0.7574(3) 0.086(5) Uani 1 1 d G . .
H13 H 0.5594 0.5289 0.7749 0.104 Uiso 1 1 calc R . .
C14 C 0.6527(7) 0.5708(6) 0.7654(3) 0.102(6) Uani 1 1 d G . .
H14 H 0.6636 0.5627 0.7883 0.122 Uiso 1 1 calc R . .
C15 C 0.6986(5) 0.6028(7) 0.7396(4) 0.117(7) Uani 1 1 d G . .
H15 H 0.7407 0.6165 0.7450 0.141 Uiso 1 1 calc R . .
C16 C 0.6824(5) 0.6147(7) 0.7058(4) 0.122(7) Uani 1 1 d G . .
H16 H 0.7135 0.6364 0.6883 0.146 Uiso 1 1 calc R . .
C17 C 0.6202(5) 0.5945(6) 0.6977(2) 0.101(6) Uani 1 1 d G . .
H17 H 0.6093 0.6025 0.6749 0.121 Uiso 1 1 calc R . .
C18 C 0.4800(11) 0.4118(9) 0.7115(5) 0.111(7) Uani 1 1 d D . .
H18A H 0.4705 0.4273 0.7336 0.133 Uiso 0.50 1 calc PR A 1
H18B H 0.5236 0.4218 0.7127 0.133 Uiso 0.50 1 calc PR A 1
H18C H 0.4599 0.4186 0.7325 0.133 Uiso 0.50 1 d PR A 2
H18D H 0.5247 0.4311 0.7167 0.133 Uiso 0.50 1 d PR A 2
C19 C 0.4377(15) 0.3417(7) 0.7091(13) 0.094(7) Uani 0.50 1 d PGDU B 1
C20 C 0.4685(13) 0.3087(15) 0.7020(11) 0.158(13) Uani 0.50 1 d PGU B 1
H20 H 0.5121 0.3303 0.6988 0.189 Uiso 0.50 1 calc PR B 1
C21 C 0.435(2) 0.2439(15) 0.6997(9) 0.159(18) Uani 0.50 1 d PG B 1
H21 H 0.4557 0.2216 0.6949 0.191 Uiso 0.50 1 calc PR B 1
C22 C 0.370(2) 0.2121(7) 0.7044(12) 0.165(17) Uani 0.50 1 d PGU B 1
H22 H 0.3477 0.1683 0.7029 0.198 Uiso 0.50 1 calc PR B 1
C23 C 0.3397(13) 0.2451(13) 0.7115(14) 0.144(12) Uani 0.50 1 d PGU B 1
H23 H 0.2961 0.2236 0.7147 0.173 Uiso 0.50 1 calc PR B 1
C24 C 0.3733(15) 0.3099(13) 0.7138(13) 0.102(8) Uani 0.50 1 d PGU B 1
H24 H 0.3525 0.3322 0.7186 0.123 Uiso 0.50 1 calc PR B 1
C19' C 0.4533(16) 0.3425(7) 0.7063(13) 0.094(7) Uani 0.50 1 d PGD B 2
C20' C 0.4832(14) 0.3152(14) 0.6885(11) 0.158(13) Uani 0.50 1 d PG B 2
H20' H 0.5257 0.3395 0.6823 0.189 Uiso 0.50 1 calc PR B 2
C21' C 0.450(2) 0.2521(15) 0.6798(9) 0.159(18) Uani 0.50 1 d PG B 2
H21' H 0.4705 0.2336 0.6677 0.191 Uiso 0.50 1 calc PR B 2
C22' C 0.388(2) 0.2162(9) 0.6889(12) 0.165(17) Uani 0.50 1 d PG B 2
H22' H 0.3653 0.1734 0.6830 0.198 Uiso 0.50 1 calc PR B 2
C23' C 0.3576(14) 0.2434(14) 0.7067(14) 0.144(12) Uani 0.50 1 d PG B 2
H23' H 0.3152 0.2191 0.7129 0.173 Uiso 0.50 1 calc PR B 2
C24' C 0.3905(16) 0.3066(14) 0.7154(13) 0.102(8) Uani 0.50 1 d PG B 2
H24' H 0.3703 0.3250 0.7275 0.123 Uiso 0.50 1 calc PR B 2
C25 C 0.3634(6) 0.3316(7) 0.4791(4) 0.074(4) Uani 1 1 d . . .
H25A H 0.3903 0.3144 0.4725 0.089 Uiso 1 1 calc R . .
H25B H 0.3724 0.3658 0.4623 0.089 Uiso 1 1 calc R . .
C26 C 0.2959(4) 0.2813(4) 0.4750(3) 0.066(4) Uani 1 1 d G . .
C27 C 0.2804(5) 0.2190(5) 0.4773(3) 0.080(4) Uani 1 1 d G . .
H27 H 0.3119 0.2087 0.4808 0.096 Uiso 1 1 calc R . .
C28 C 0.2183(6) 0.1719(4) 0.4744(3) 0.102(6) Uani 1 1 d G . .
H28 H 0.2079 0.1298 0.4759 0.122 Uiso 1 1 calc R . .
C29 C 0.1718(4) 0.1871(6) 0.4692(3) 0.101(6) Uani 1 1 d G . .
H29 H 0.1298 0.1552 0.4673 0.122 Uiso 1 1 calc R . .
C30 C 0.1873(5) 0.2494(7) 0.4669(3) 0.104(6) Uani 1 1 d G . .
H30 H 0.1558 0.2596 0.4634 0.125 Uiso 1 1 calc R . .
C31 C 0.2493(5) 0.2964(4) 0.4698(3) 0.087(5) Uani 1 1 d G . .
H31 H 0.2598 0.3385 0.4683 0.105 Uiso 1 1 calc R . .
Pb1 Pb 0.6667 0.3333 0.3333 0.0464(3) Uani 1 6 d S . .
Pb2 Pb 0.54540(2) 0.32293(2) 0.436119(13) 0.05071(19) Uani 1 1 d . . .
Pb3 Pb 0.65028(2) 0.43827(2) 0.544443(15) 0.0596(2) Uani 1 1 d . . .
I1 I 0.56339(4) 0.22328(4) 0.38337(2) 0.0518(2) Uani 1 1 d . . .
I2 I 0.54731(4) 0.42483(4) 0.48596(2) 0.0601(3) Uani 1 1 d . . .
I3 I 0.44379(4) 0.32589(5) 0.39219(2) 0.0653(3) Uani 1 1 d . . .
I4 I 0.45116(4) 0.21258(4) 0.48594(3) 0.0612(3) Uani 1 1 d . . .
I5 I 0.62277(8) 0.52512(6) 0.58627(4) 0.1138(5) Uani 1 1 d . . .
I6 I 0.55558(5) 0.32149(5) 0.58957(3) 0.0718(3) Uani 1 1 d . . .
I7 I 0.6667 0.3333 0.48756(3) 0.0458(3) Uani 1 3 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.066(7) 0.080(8) 0.059(7) -0.013(6) -0.004(5) 0.041(6)
C1 0.113(13) 0.118(13) 0.048(8) -0.015(8) -0.008(8) 0.080(11)
C2 0.095(11) 0.074(9) 0.075(10) -0.004(8) 0.009(8) 0.054(9)
C3 0.069(8) 0.072(8) 0.046(7) 0.000(6) 0.003(6) 0.047(7)
C4 0.079(9) 0.073(9) 0.061(9) -0.011(7) -0.006(7) 0.050(8)
C5 0.098(11) 0.053(8) 0.069(10) -0.002(7) 0.005(8) 0.030(8)
N2 0.051(5) 0.067(6) 0.040(6) -0.001(4) 0.011(4) 0.029(5)
C6 0.078(9) 0.085(10) 0.069(10) -0.012(8) 0.002(7) 0.054(8)
C7 0.087(10) 0.093(10) 0.060(9) -0.002(7) 0.003(7) 0.068(9)
C8 0.058(7) 0.061(7) 0.064(8) 0.001(6) 0.007(6) 0.036(6)
C9 0.078(9) 0.063(8) 0.058(8) -0.002(6) 0.000(7) 0.040(7)
C10 0.073(9) 0.071(9) 0.085(11) 0.009(8) 0.009(8) 0.042(8)
C11 0.104(12) 0.090(11) 0.075(11) -0.028(9) -0.003(9) 0.058(10)
C12 0.077(10) 0.076(9) 0.076(11) -0.018(8) 0.009(8) 0.036(8)
C13 0.105(13) 0.116(13) 0.041(8) 0.000(8) 0.008(8) 0.057(11)
C14 0.153(19) 0.111(14) 0.072(12) -0.020(10) -0.019(12) 0.090(15)
C15 0.104(15) 0.148(19) 0.097(16) -0.032(14) -0.025(13) 0.061(15)
C16 0.084(13) 0.16(2) 0.101(16) -0.001(14) 0.006(11) 0.044(13)
C17 0.077(11) 0.141(17) 0.074(12) -0.007(11) -0.003(9) 0.046(11)
C18 0.159(19) 0.097(13) 0.065(11) 0.003(9) -0.025(11) 0.055(13)
C19 0.100(12) 0.100(9) 0.094(10) 0.003(7) -0.005(8) 0.058(8)
C20 0.158(15) 0.160(14) 0.159(15) 0.002(7) 0.001(7) 0.082(9)
C21 0.30(6) 0.12(2) 0.08(3) 0.00(2) 0.02(4) 0.13(3)
C22 0.171(19) 0.163(18) 0.17(2) 0.006(9) 0.001(10) 0.090(12)
C23 0.147(15) 0.146(14) 0.146(14) 0.002(9) 0.003(9) 0.077(10)
C24 0.109(12) 0.098(10) 0.105(11) 0.006(8) -0.004(9) 0.056(8)
C19' 0.100(12) 0.100(9) 0.094(10) 0.003(7) -0.005(8) 0.058(8)
C20' 0.158(15) 0.160(14) 0.159(15) 0.002(7) 0.001(7) 0.082(9)
C21' 0.30(6) 0.12(2) 0.08(3) 0.00(2) 0.02(4) 0.13(3)
C22' 0.171(19) 0.163(18) 0.17(2) 0.006(9) 0.001(10) 0.090(12)
C23' 0.147(15) 0.146(14) 0.146(14) 0.002(9) 0.003(9) 0.077(10)
C24' 0.109(12) 0.098(10) 0.105(11) 0.006(8) -0.004(9) 0.056(8)
C25 0.058(8) 0.093(11) 0.057(9) -0.004(7) 0.012(6) 0.027(8)
C26 0.069(8) 0.082(9) 0.045(8) -0.011(6) 0.007(6) 0.036(7)
C27 0.088(11) 0.076(10) 0.078(11) -0.020(8) -0.004(8) 0.042(9)
C28 0.116(15) 0.093(13) 0.099(14) -0.015(10) 0.004(11) 0.055(12)
C29 0.078(11) 0.113(15) 0.083(13) -0.022(11) -0.001(9) 0.025(11)
C30 0.079(12) 0.141(18) 0.103(14) -0.017(13) -0.005(10) 0.063(13)
C31 0.099(12) 0.105(13) 0.074(11) -0.007(9) -0.004(9) 0.062(11)
Pb1 0.0507(4) 0.0507(4) 0.0377(6) 0.000 0.000 0.02537(19)
Pb2 0.0487(3) 0.0568(3) 0.0478(3) 0.00022(19) 0.00075(18) 0.0272(2)
Pb3 0.0628(3) 0.0608(3) 0.0589(4) -0.0077(2) 0.0000(2) 0.0338(3)
I1 0.0535(5) 0.0495(4) 0.0497(5) 0.0000(3) 0.0013(3) 0.0236(3)
I2 0.0619(5) 0.0613(5) 0.0591(5) -0.0046(4) -0.0006(4) 0.0323(4)
I3 0.0610(5) 0.0828(6) 0.0553(5) -0.0013(4) -0.0059(4) 0.0385(5)
I4 0.0583(5) 0.0548(5) 0.0666(6) 0.0080(4) 0.0044(4) 0.0253(4)
I5 0.1588(13) 0.0906(8) 0.1092(10) -0.0166(7) 0.0285(9) 0.0753(9)
I6 0.0780(6) 0.0758(6) 0.0734(7) 0.0077(5) 0.0138(5) 0.0473(5)
I7 0.0458(4) 0.0458(4) 0.0458(8) 0.000 0.000 0.0229(2)

_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 C1 1.3900 . ?
N1 C5 1.3900 . ?
N1 C11 1.484(16) . ?
C1 C2 1.3900 . ?
C1 C18 1.490(18) . ?
C2 C3 1.3900 . ?
C2 H2 0.9400 . ?
C3 C4 1.3900 . ?
C3 C8 1.47512 . ?
C4 C5 1.3900 . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
N2 C6 1.3900 . ?
N2 C10 1.3900 . ?
N2 C25 1.430(15) . ?
C6 C7 1.3900 . ?
C6 H6 0.9400 . ?
C7 C8 1.3900 . ?
C7 H7 0.9400 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C11 C12 1.500(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9400 . ?
C14 C15 1.3900 . ?
C14 H14 0.9400 . ?
C15 C16 1.3900 . ?
C15 H15 0.9400 . ?
C16 C17 1.3900 . ?
C16 H16 0.9400 . ?
C17 H17 0.9400 . ?
C18 C19' 1.51(2) . ?
C18 C19 1.51(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18D 0.9799 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9400 . ?
C21 C22 1.40202 . ?
C21 H21 0.9400 . ?
C22 C23 1.3900 . ?
C22 H22 0.9400 . ?
C23 C24 1.3900 . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C19' C20' 1.3900 . ?
C19' C24' 1.3900 . ?
C20' C21' 1.3900 . ?
C20' H20' 0.9400 . ?
C21' C22' 1.37431 . ?
C21' H21' 0.9400 . ?
C22' C23' 1.3900 . ?
C22' H22' 0.9400 . ?
C23' C24' 1.3900 . ?
C23' H23' 0.9400 . ?
C24' H24' 0.9400 . ?
C25 C26 1.510(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9400 . ?
C28 C29 1.3900 . ?
C28 H28 0.9400 . ?
C29 C30 1.3900 . ?
C29 H29 0.9400 . ?
C30 C31 1.3900 . ?
C30 H30 0.9400 . ?
C31 H31 0.9400 . ?
Pb1 I1 3.2251(8) 18_545 ?
Pb1 I1 3.2250(8) 2_655 ?
Pb1 I1 3.2250(8) 16_655 ?
Pb1 I1 3.2249(8) 17 ?
Pb1 I1 3.2250(8) . ?
Pb1 I1 3.2250(8) 3_665 ?
Pb2 I3 3.0230(10) . ?
Pb2 I2 3.1030(10) . ?
Pb2 I4 3.1482(10) . ?
Pb2 I1 3.3420(9) . ?
Pb2 I1 3.4295(9) 3_665 ?
Pb3 I5 2.9874(12) . ?
Pb3 I6 3.1371(11) . ?
Pb3 I2 3.2292(10) . ?
Pb3 I6 3.2471(11) 3_665 ?
I1 Pb2 3.4295(9) 2_655 ?
I6 Pb3 3.2471(11) 2_655 ?

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
C1 N1 C5 120.0 . . ?
C1 N1 C11 122.8(9) . . ?
C5 N1 C11 117.2(9) . . ?
N1 C1 C2 120.0 . . ?
N1 C1 C18 118.5(9) . . ?
C2 C1 C18 121.4(9) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C8 121.17 . . ?
C4 C3 C8 118.85 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
N1 C5 H5 120.0 . . ?
C6 N2 C10 120.0 . . ?
C6 N2 C25 119.8(9) . . ?
C10 N2 C25 120.1(9) . . ?
C7 C6 N2 120.0 . . ?
C7 C6 H6 120.0 . . ?
N2 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 C3 119.79 . . ?
C9 C8 C3 120.00 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 N2 120.0 . . ?
C9 C10 H10 120.0 . . ?
N2 C10 H10 120.0 . . ?
N1 C11 C12 112.8(11) . . ?
N1 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N1 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 C11 116.7(10) . . ?
C17 C12 C11 123.3(10) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C1 C18 C19' 113(2) . . ?
C1 C18 C19 111(2) . . ?
C19' C18 C19 15(2) . . ?
C1 C18 H18A 109.5 . . ?
C19' C18 H18A 119.8 . . ?
C19 C18 H18A 109.5 . . ?
C1 C18 H18B 109.5 . . ?
C19' C18 H18B 95.3 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C1 C18 H18C 108.9 . . ?
C19' C18 H18C 108.9 . . ?
C19 C18 H18C 97.1 . . ?
H18A C18 H18C 14.4 . . ?
H18B C18 H18C 120.4 . . ?
C1 C18 H18D 108.9 . . ?
C19' C18 H18D 108.9 . . ?
C19 C18 H18D 122.3 . . ?
H18A C18 H18D 94.5 . . ?
H18B C18 H18D 15.4 . . ?
H18C C18 H18D 107.8 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C18 115(3) . . ?
C24 C19 C18 125(3) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C20' C19' C24' 120.0 . . ?
C20' C19' C18 125(3) . . ?
C24' C19' C18 114(3) . . ?
C19' C20' C21' 120.0 . . ?
C19' C20' H20' 120.0 . . ?
C21' C20' H20' 120.0 . . ?
C20' C21' C22' 120.0 . . ?
C20' C21' H21' 120.0 . . ?
C22' C21' H21' 120.0 . . ?
C23' C22' C21' 120.0 . . ?
C23' C22' H22' 120.0 . . ?
C21' C22' H22' 120.0 . . ?
C22' C23' C24' 120.0 . . ?
C22' C23' H23' 120.0 . . ?
C24' C23' H23' 120.0 . . ?
C23' C24' C19' 120.0 . . ?
C23' C24' H24' 120.0 . . ?
C19' C24' H24' 120.0 . . ?
N2 C25 C26 112.6(10) . . ?
N2 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
N2 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C25 119.0(10) . . ?
C31 C26 C25 121.0(10) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
I1 Pb1 I1 89.71(2) 18_545 2_655 ?
I1 Pb1 I1 90.29(2) 18_545 16_655 ?
I1 Pb1 I1 89.71(2) 2_655 16_655 ?
I1 Pb1 I1 90.29(2) 18_545 17 ?
I1 Pb1 I1 180.0 2_655 17 ?
I1 Pb1 I1 90.29(2) 16_655 17 ?
I1 Pb1 I1 89.71(2) 18_545 . ?
I1 Pb1 I1 90.29(2) 2_655 . ?
I1 Pb1 I1 180.0 16_655 . ?
I1 Pb1 I1 89.71(2) 17 . ?
I1 Pb1 I1 180.0 18_545 3_665 ?
I1 Pb1 I1 90.29(2) 2_655 3_665 ?
I1 Pb1 I1 89.71(2) 16_655 3_665 ?
I1 Pb1 I1 89.71(2) 17 3_665 ?
I1 Pb1 I1 90.29(2) . 3_665 ?
I3 Pb2 I2 88.63(3) . . ?
I3 Pb2 I4 94.15(3) . . ?
I2 Pb2 I4 93.39(3) . . ?
I3 Pb2 I1 96.98(3) . . ?
I2 Pb2 I1 172.62(3) . . ?
I4 Pb2 I1 90.99(2) . . ?
I3 Pb2 I1 91.66(2) . 3_665 ?
I2 Pb2 I1 90.13(2) . 3_665 ?
I4 Pb2 I1 173.27(3) . 3_665 ?
I1 Pb2 I1 84.94(3) . 3_665 ?
I5 Pb3 I6 92.97(4) . . ?
I5 Pb3 I2 88.32(4) . . ?
I6 Pb3 I2 94.32(3) . . ?
I5 Pb3 I6 102.17(4) . 3_665 ?
I6 Pb3 I6 90.20(4) . 3_665 ?
I2 Pb3 I6 168.37(3) . 3_665 ?
Pb1 I1 Pb2 93.15(2) . . ?
Pb1 I1 Pb2 91.53(2) . 2_655 ?
Pb2 I1 Pb2 94.75(2) . 2_655 ?
Pb2 I2 Pb3 99.99(3) . . ?
Pb3 I6 Pb3 99.69(3) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.103
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.427

#===END

#==============================================================================

data_2
#TrackingRef '- C0CC01826K_ccdc_765932_765933_cif.txt'

_database_code_depnum_ccdc_archive 'CCDC 765933'
#TrackingRef 'JPLangCif.CIF'

#==============================================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'I14 Pb5, 2(C24 H22 N2)'
_chemical_formula_sum            'C48 H44 I14 N4 Pb5'
_chemical_formula_weight         3489.47

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'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_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'
'-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                   25.295(5)
_cell_length_b                   21.605(4)
_cell_length_c                   15.649(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.81(3)
_cell_angle_gamma                90.00
_cell_volume                     7268(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    15786
_cell_measurement_theta_min      2.9953
_cell_measurement_theta_max      27.5320

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6048
_exptl_absorpt_coefficient_mu    17.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_T_max  0.072
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(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  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17243
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6345
_reflns_number_gt                4728
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0694P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.000139(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         6345
_refine_ls_number_parameters     155
_refine_ls_number_restraints     241
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1156
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.004

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 0.0000 0.55206(3) 0.2500 0.03368(18) Uani 1 2 d S . .
Pb2 Pb 0.09751(2) 0.55165(2) 0.59183(3) 0.03510(15) Uani 1 1 d . . .
Pb3 Pb 0.19497(2) 0.43035(2) 0.44056(4) 0.04046(16) Uani 1 1 d . . .
I1 I -0.13013(4) 0.55398(4) 0.24213(7) 0.0433(2) Uani 1 1 d . . .
I2 I -0.05954(5) 0.65518(4) 0.07985(6) 0.0459(2) Uani 1 1 d . . .
I3 I 0.04267(4) 0.43907(4) 0.41718(6) 0.0388(2) Uani 1 1 d . . .
I4 I 0.16521(5) 0.65818(4) 0.75003(7) 0.0517(3) Uani 1 1 d . . .
I5 I 0.22303(4) 0.52793(4) 0.61308(6) 0.0396(2) Uani 1 1 d . . .
I6 I 0.24315(5) 0.32212(4) 0.57948(7) 0.0568(3) Uani 1 1 d . . .
I7 I 0.32601(5) 0.45365(4) 0.49363(8) 0.0525(3) Uani 1 1 d . . .
N1 N 0.2907(5) 0.6393(4) 0.3800(7) 0.0638(11) Uani 1 1 d GU . .
C1 C 0.2942(5) 0.7020(4) 0.3634(7) 0.0638(11) Uani 1 1 d GU . .
H1A H 0.3070 0.7146 0.3196 0.077 Uiso 1 1 calc R . .
C2 C 0.2787(5) 0.7459(3) 0.4114(8) 0.0638(11) Uani 1 1 d GU . .
H2A H 0.2810 0.7883 0.4001 0.077 Uiso 1 1 calc R . .
C3 C 0.2596(5) 0.7272(4) 0.4761(8) 0.0638(11) Uani 1 1 d GU . .
C4 C 0.2562(5) 0.6646(4) 0.4927(7) 0.0638(11) Uani 1 1 d GU . .
H4A H 0.2433 0.6519 0.5364 0.077 Uiso 1 1 calc R . .
C5 C 0.2717(5) 0.6206(3) 0.4447(7) 0.0638(11) Uani 1 1 d GU . .
H5A H 0.2693 0.5782 0.4559 0.077 Uiso 1 1 calc R . .
C6 C 0.3053(8) 0.5923(7) 0.3248(13) 0.0638(11) Uani 1 1 d U . .
H6A H 0.2933 0.5511 0.3349 0.077 Uiso 1 1 calc R . .
H6B H 0.2809 0.6015 0.2526 0.077 Uiso 1 1 calc R . .
C7 C 0.3720(4) 0.5920(5) 0.3593(7) 0.0638(11) Uani 1 1 d GU . .
C8 C 0.4180(5) 0.6019(5) 0.4595(7) 0.0638(11) Uani 1 1 d GU . .
H8A H 0.4069 0.6111 0.5067 0.077 Uiso 1 1 calc R . .
C9 C 0.4803(4) 0.5983(5) 0.4897(5) 0.0638(11) Uani 1 1 d GU . .
H9A H 0.5114 0.6050 0.5574 0.077 Uiso 1 1 calc R . .
C10 C 0.4967(4) 0.5848(5) 0.4198(7) 0.0638(11) Uani 1 1 d GU . .
H10A H 0.5389 0.5823 0.4403 0.077 Uiso 1 1 calc R . .
C11 C 0.4508(5) 0.5748(4) 0.3197(7) 0.0638(11) Uani 1 1 d GU . .
H11A H 0.4619 0.5657 0.2725 0.077 Uiso 1 1 calc R . .
C12 C 0.3884(4) 0.5784(5) 0.2895(6) 0.0638(11) Uani 1 1 d GU . .
H12A H 0.3573 0.5717 0.2218 0.077 Uiso 1 1 calc R . .
N2 N 0.4021(10) 0.7358(7) 0.9795(16) 0.110(2) Uani 1 1 d DU . .
C13 C 0.3777(12) 0.7135(8) 1.029(2) 0.110(2) Uani 1 1 d DU . .
H13A H 0.3365 0.6990 0.9949 0.132 Uiso 1 1 calc R . .
C14 C 0.4148(12) 0.7115(8) 1.136(2) 0.110(2) Uani 1 1 d DU . .
H14A H 0.3967 0.6961 1.1706 0.132 Uiso 1 1 calc R . .
C15 C 0.4789(12) 0.7319(9) 1.1939(17) 0.110(2) Uani 1 1 d DU . .
C16 C 0.4999(12) 0.7534(10) 1.1276(19) 0.110(2) Uani 1 1 d DU . .
H16A H 0.5419 0.7632 1.1536 0.132 Uiso 1 1 calc R . .
C17 C 0.4550(12) 0.7590(10) 1.023(2) 0.110(2) Uani 1 1 d DU . .
H17A H 0.4661 0.7820 0.9839 0.132 Uiso 1 1 calc R . .
C18 C 0.3674(10) 0.7384(10) 0.8611(17) 0.110(2) Uani 1 1 d DU . .
H18A H 0.3229 0.7336 0.8351 0.132 Uiso 1 1 calc R . .
H18B H 0.3731 0.7804 0.8435 0.132 Uiso 1 1 calc R . .
C19 C 0.3809(7) 0.6997(11) 0.8091(14) 0.110(2) Uani 1 1 d DU . .
C20 C 0.3648(10) 0.6354(10) 0.7999(17) 0.110(2) Uani 1 1 d DU . .
H20A H 0.3434 0.6178 0.8281 0.132 Uiso 1 1 calc R . .
C21 C 0.3840(10) 0.6016(10) 0.7456(18) 0.110(2) Uani 1 1 d DU . .
H21A H 0.3743 0.5592 0.7377 0.132 Uiso 1 1 calc R . .
C22 C 0.4154(10) 0.6233(8) 0.7017(17) 0.110(2) Uani 1 1 d DU . .
H22A H 0.4309 0.5985 0.6703 0.132 Uiso 1 1 calc R . .
C23 C 0.4209(11) 0.6866(8) 0.7108(18) 0.110(2) Uani 1 1 d DU . .
H23A H 0.4352 0.7060 0.6730 0.132 Uiso 1 1 calc R . .
C24 C 0.4091(11) 0.7235(11) 0.7646(18) 0.110(2) Uani 1 1 d DU . .
H24A H 0.4201 0.7656 0.7718 0.132 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.0330(4) 0.0397(4) 0.0274(3) 0.000 0.0153(3) 0.000
Pb2 0.0351(3) 0.0408(3) 0.0300(3) -0.00080(19) 0.0176(2) -0.00271(19)
Pb3 0.0393(3) 0.0460(3) 0.0375(3) 0.0011(2) 0.0213(3) 0.0026(2)
I1 0.0387(5) 0.0507(5) 0.0445(5) 0.0111(4) 0.0246(4) 0.0034(4)
I2 0.0624(6) 0.0376(4) 0.0344(5) 0.0009(3) 0.0233(5) -0.0007(4)
I3 0.0368(5) 0.0401(4) 0.0371(5) 0.0002(3) 0.0177(4) 0.0002(3)
I4 0.0759(7) 0.0408(5) 0.0368(5) -0.0044(4) 0.0287(5) -0.0104(4)
I5 0.0364(5) 0.0434(4) 0.0427(5) -0.0018(4) 0.0233(4) -0.0016(3)
I6 0.0752(8) 0.0450(5) 0.0479(6) 0.0026(4) 0.0310(6) -0.0070(5)
I7 0.0475(6) 0.0517(5) 0.0713(7) 0.0035(5) 0.0402(6) 0.0054(4)
N1 0.064(3) 0.070(3) 0.063(3) 0.002(2) 0.037(2) -0.002(2)
C1 0.064(3) 0.070(3) 0.063(3) 0.002(2) 0.037(2) -0.002(2)
C2 0.064(3) 0.070(3) 0.063(3) 0.002(2) 0.037(2) -0.002(2)
C3 0.064(3) 0.070(3) 0.063(3) 0.002(2) 0.037(2) -0.002(2)
C4 0.064(3) 0.070(3) 0.063(3) 0.002(2) 0.037(2) -0.002(2)
C5 0.064(3) 0.070(3) 0.063(3) 0.002(2) 0.037(2) -0.002(2)
C6 0.064(3) 0.070(3) 0.063(3) 0.002(2) 0.037(2) -0.002(2)
C7 0.064(3) 0.070(3) 0.063(3) 0.002(2) 0.037(2) -0.002(2)
C8 0.064(3) 0.070(3) 0.063(3) 0.002(2) 0.037(2) -0.002(2)
C9 0.064(3) 0.070(3) 0.063(3) 0.002(2) 0.037(2) -0.002(2)
C10 0.064(3) 0.070(3) 0.063(3) 0.002(2) 0.037(2) -0.002(2)
C11 0.064(3) 0.070(3) 0.063(3) 0.002(2) 0.037(2) -0.002(2)
C12 0.064(3) 0.070(3) 0.063(3) 0.002(2) 0.037(2) -0.002(2)
N2 0.105(5) 0.100(4) 0.137(5) 0.032(4) 0.073(4) 0.012(4)
C13 0.105(5) 0.100(4) 0.137(5) 0.032(4) 0.073(4) 0.012(4)
C14 0.105(5) 0.100(4) 0.137(5) 0.032(4) 0.073(4) 0.012(4)
C15 0.105(5) 0.100(4) 0.137(5) 0.032(4) 0.073(4) 0.012(4)
C16 0.105(5) 0.100(4) 0.137(5) 0.032(4) 0.073(4) 0.012(4)
C17 0.105(5) 0.100(4) 0.137(5) 0.032(4) 0.073(4) 0.012(4)
C18 0.105(5) 0.100(4) 0.137(5) 0.032(4) 0.073(4) 0.012(4)
C19 0.105(5) 0.100(4) 0.137(5) 0.032(4) 0.073(4) 0.012(4)
C20 0.105(5) 0.100(4) 0.137(5) 0.032(4) 0.073(4) 0.012(4)
C21 0.105(5) 0.100(4) 0.137(5) 0.032(4) 0.073(4) 0.012(4)
C22 0.105(5) 0.100(4) 0.137(5) 0.032(4) 0.073(4) 0.012(4)
C23 0.105(5) 0.100(4) 0.137(5) 0.032(4) 0.073(4) 0.012(4)
C24 0.105(5) 0.100(4) 0.137(5) 0.032(4) 0.073(4) 0.012(4)

_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 I2 3.1770(12) 2 ?
Pb1 I2 3.1770(12) . ?
Pb1 I1 3.2288(11) 2 ?
Pb1 I1 3.2288(11) . ?
Pb1 I3 3.3154(11) 2 ?
Pb1 I3 3.3154(11) . ?
Pb2 I5 3.0561(11) . ?
Pb2 I4 3.1447(12) . ?
Pb2 I1 3.2218(11) 5_566 ?
Pb2 I2 3.2285(11) 2 ?
Pb2 I3 3.3635(11) . ?
Pb3 I6 2.9810(12) . ?
Pb3 I7 3.0047(13) . ?
Pb3 I5 3.1964(11) . ?
Pb3 I4 3.2785(11) 6_565 ?
I1 Pb2 3.2218(11) 5_566 ?
I2 Pb2 3.2285(11) 2 ?
I4 Pb3 3.2785(11) 6_566 ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
N1 C6 1.501(16) . ?
C1 C2 1.3900 . ?
C1 H1A 0.9400 . ?
C2 C3 1.3900 . ?
C2 H2A 0.9400 . ?
C3 C4 1.3900 . ?
C3 C3 1.46594 7_566 ?
C4 C5 1.3900 . ?
C4 H4A 0.9400 . ?
C5 H5A 0.9400 . ?
C6 C7 1.475(18) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8A 0.9400 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9400 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9400 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9400 . ?
C12 H12A 0.9400 . ?
N2 C17 1.24(3) . ?
N2 C13 1.31(2) . ?
N2 C18 1.58(3) . ?
C13 C14 1.42(3) . ?
C13 H13A 0.9400 . ?
C14 C15 1.45(3) . ?
C14 H14A 0.9400 . ?
C15 C16 1.47(4) . ?
C15 C15 1.50(5) 2_657 ?
C16 C17 1.42(3) . ?
C16 H16A 0.9400 . ?
C17 H17A 0.9400 . ?
C18 C19 1.33(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C24 1.34(3) . ?
C19 C20 1.43(3) . ?
C20 C21 1.39(3) . ?
C20 H20A 0.9400 . ?
C21 C22 1.38(4) . ?
C21 H21A 0.9400 . ?
C22 C23 1.37(2) . ?
C22 H22A 0.9400 . ?
C23 C24 1.30(3) . ?
C23 H23A 0.9400 . ?
C24 H24A 0.9400 . ?

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
I2 Pb1 I2 90.95(4) 2 . ?
I2 Pb1 I1 86.31(3) 2 2 ?
I2 Pb1 I1 92.65(3) . 2 ?
I2 Pb1 I1 92.65(3) 2 . ?
I2 Pb1 I1 86.31(3) . . ?
I1 Pb1 I1 178.53(4) 2 . ?
I2 Pb1 I3 172.30(2) 2 2 ?
I2 Pb1 I3 92.39(3) . 2 ?
I1 Pb1 I3 86.61(3) 2 2 ?
I1 Pb1 I3 94.48(3) . 2 ?
I2 Pb1 I3 92.39(3) 2 . ?
I2 Pb1 I3 172.30(2) . . ?
I1 Pb1 I3 94.48(3) 2 . ?
I1 Pb1 I3 86.61(3) . . ?
I3 Pb1 I3 85.16(4) 2 . ?
I5 Pb2 I4 86.20(4) . . ?
I5 Pb2 I1 89.07(3) . 5_566 ?
I4 Pb2 I1 94.69(3) . 5_566 ?
I5 Pb2 I2 92.47(3) . 2 ?
I4 Pb2 I2 87.00(3) . 2 ?
I1 Pb2 I2 177.79(3) 5_566 2 ?
I5 Pb2 I3 85.81(3) . . ?
I4 Pb2 I3 171.55(3) . . ?
I1 Pb2 I3 87.92(3) 5_566 . ?
I2 Pb2 I3 90.60(3) 2 . ?
I6 Pb3 I7 87.85(4) . . ?
I6 Pb3 I5 94.47(3) . . ?
I7 Pb3 I5 86.25(4) . . ?
I6 Pb3 I4 90.87(3) . 6_565 ?
I7 Pb3 I4 92.30(4) . 6_565 ?
I5 Pb3 I4 174.40(3) . 6_565 ?
Pb2 I1 Pb1 97.91(3) 5_566 . ?
Pb1 I2 Pb2 90.76(3) . 2 ?
Pb1 I3 Pb2 86.10(3) . . ?
Pb2 I4 Pb3 93.31(3) . 6_566 ?
Pb2 I5 Pb3 105.27(4) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 C6 119.5(8) . . ?
C5 N1 C6 120.5(8) . . ?
N1 C1 C2 120.0 . . ?
N1 C1 H1A 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C3 119.1(12) . 7_566 ?
C2 C3 C3 120.8(12) . 7_566 ?
C5 C4 C3 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5A 120.0 . . ?
N1 C5 H5A 120.0 . . ?
C7 C6 N1 111.9(12) . . ?
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 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C6 121.9(9) . . ?
C12 C7 C6 118.0(9) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C7 C12 H12A 120.0 . . ?
C17 N2 C13 122(3) . . ?
C17 N2 C18 114(2) . . ?
C13 N2 C18 124(2) . . ?
N2 C13 C14 119(2) . . ?
N2 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
C13 C14 C15 124(2) . . ?
C13 C14 H14A 118.0 . . ?
C15 C14 H14A 118.0 . . ?
C14 C15 C16 111(2) . . ?
C14 C15 C15 127(2) . 2_657 ?
C16 C15 C15 122(3) . 2_657 ?
C17 C16 C15 118(2) . . ?
C17 C16 H16A 120.9 . . ?
C15 C16 H16A 120.9 . . ?
N2 C17 C16 125(2) . . ?
N2 C17 H17A 117.5 . . ?
C16 C17 H17A 117.6 . . ?
C19 C18 N2 122.2(13) . . ?
C19 C18 H18A 106.8 . . ?
N2 C18 H18A 106.8 . . ?
C19 C18 H18B 106.8 . . ?
N2 C18 H18B 106.8 . . ?
H18A C18 H18B 106.6 . . ?
C18 C19 C24 117(2) . . ?
C18 C19 C20 121(2) . . ?
C24 C19 C20 122(2) . . ?
C21 C20 C19 114(2) . . ?
C21 C20 H20A 123.2 . . ?
C19 C20 H20A 123.2 . . ?
C22 C21 C20 127(2) . . ?
C22 C21 H21A 116.3 . . ?
C20 C21 H21A 116.3 . . ?
C23 C22 C21 110(2) . . ?
C23 C22 H22A 125.1 . . ?
C21 C22 H22A 125.1 . . ?
C24 C23 C22 129(2) . . ?
C24 C23 H23A 115.4 . . ?
C22 C23 H23A 115.5 . . ?
C23 C24 C19 118(2) . . ?
C23 C24 H24A 121.1 . . ?
C19 C24 H24A 121.0 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.325
_refine_diff_density_min         -1.528
_refine_diff_density_rms         0.382

#===END