# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H34 Ag2 I6 N8 O Pb2'
_chemical_formula_sum            'C8 H34 Ag2 I6 N8 O Pb2'
_chemical_formula_weight         1649.95

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'
Ag Ag -0.8971 1.1015 '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'
O O 0.0106 0.0060 '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'
_symmetry_Int_Tables_number      15

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                   23.689(4)
_cell_length_b                   8.2691(12)
_cell_length_c                   17.134(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.922(4)
_cell_angle_gamma                90.00
_cell_volume                     3091.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    7122
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.35

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2888
_exptl_absorpt_coefficient_mu    18.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0326
_exptl_absorpt_correction_T_max  0.0552
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7450
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.34
_reflns_number_total             2809
_reflns_number_gt                2236
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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)+(0.0323P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.00137(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2809
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.935
_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
Ag1 Ag 0.30950(4) 0.31964(10) 0.56236(5) 0.0287(2) Uani 1 1 d . . .
Pb1 Pb 0.178108(19) 0.70526(5) 0.67637(2) 0.02276(16) Uani 1 1 d . . .
I1 I 0.25160(4) 0.04219(8) 0.60209(4) 0.0269(2) Uani 1 1 d . . .
I2 I 0.32037(4) 0.53863(8) 0.69268(4) 0.0295(2) Uani 1 1 d . . .
I3 I 0.42882(4) 0.23741(10) 0.57439(5) 0.0325(2) Uani 1 1 d . . .
N1 N 0.1542(5) 0.6462(11) 0.5208(5) 0.036(3) Uani 1 1 d . . .
H1A H 0.1897 0.6522 0.5121 0.043 Uiso 1 1 calc R . .
H1B H 0.1401 0.5429 0.5094 0.043 Uiso 1 1 calc R . .
N2 N 0.0901(5) 0.8780(11) 0.5764(6) 0.036(2) Uani 1 1 d . . .
H2A H 0.0618 0.8936 0.5994 0.043 Uiso 1 1 calc R . .
H2B H 0.1047 0.9764 0.5694 0.043 Uiso 1 1 calc R . .
N3 N 0.0890(4) 0.6379(11) 0.7171(5) 0.029(2) Uani 1 1 d . . .
H3A H 0.0953 0.6861 0.7675 0.035 Uiso 1 1 calc R . .
H3B H 0.0543 0.6807 0.6775 0.035 Uiso 1 1 calc R . .
N4 N 0.1520(5) 0.4031(11) 0.6610(6) 0.034(2) Uani 1 1 d . . .
H4A H 0.1567 0.3637 0.6143 0.041 Uiso 1 1 calc R . .
H4B H 0.1784 0.3492 0.7071 0.041 Uiso 1 1 calc R . .
C1 C 0.1095(7) 0.7542(15) 0.4613(7) 0.043(4) Uani 1 1 d . . .
H1C H 0.0907 0.7013 0.4060 0.052 Uiso 1 1 calc R . .
H1D H 0.1300 0.8528 0.4543 0.052 Uiso 1 1 calc R . .
C2 C 0.0609(6) 0.7972(16) 0.4931(8) 0.043(3) Uani 1 1 d . . .
H2C H 0.0309 0.8698 0.4528 0.051 Uiso 1 1 calc R . .
H2D H 0.0396 0.6993 0.4988 0.051 Uiso 1 1 calc R . .
C3 C 0.0795(6) 0.4652(13) 0.7245(7) 0.034(3) Uani 1 1 d . . .
H3C H 0.0378 0.4462 0.7211 0.041 Uiso 1 1 calc R . .
H3D H 0.1084 0.4255 0.7794 0.041 Uiso 1 1 calc R . .
C4 C 0.0893(6) 0.3748(14) 0.6533(7) 0.035(3) Uani 1 1 d . . .
H4C H 0.0824 0.2588 0.6574 0.042 Uiso 1 1 calc R . .
H4D H 0.0603 0.4136 0.5983 0.042 Uiso 1 1 calc R . .
O1 O 0.0000 0.078(5) 0.7500 0.091(4) Uani 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
Ag1 I2 2.8077(11) . ?
Ag1 I3 2.8356(13) . ?
Ag1 I1 2.8572(11) 7_556 ?
Ag1 I1 2.8871(12) . ?
Ag1 Ag1 3.0244(18) 7_556 ?
Pb1 N3 2.528(10) . ?
Pb1 N1 2.547(9) . ?
Pb1 N2 2.557(9) . ?
Pb1 N4 2.563(9) . ?
Pb1 I2 3.5498(11) . ?
I1 Ag1 2.8572(11) 7_556 ?
N1 C1 1.456(15) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 C2 1.481(15) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N3 C3 1.459(14) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N4 C4 1.458(15) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
C1 C2 1.494(19) . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C3 C4 1.522(16) . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?

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 Ag1 I3 108.47(4) . . ?
I2 Ag1 I1 112.38(4) . 7_556 ?
I3 Ag1 I1 105.98(4) . 7_556 ?
I2 Ag1 I1 103.29(4) . . ?
I3 Ag1 I1 110.12(4) . . ?
I1 Ag1 I1 116.46(3) 7_556 . ?
I2 Ag1 Ag1 125.39(5) . 7_556 ?
I3 Ag1 Ag1 126.04(5) . 7_556 ?
I1 Ag1 Ag1 58.71(3) 7_556 7_556 ?
I1 Ag1 Ag1 57.75(3) . 7_556 ?
N3 Pb1 N1 112.2(3) . . ?
N3 Pb1 N2 76.0(3) . . ?
N1 Pb1 N2 67.4(3) . . ?
N3 Pb1 N4 67.6(3) . . ?
N1 Pb1 N4 76.1(3) . . ?
N2 Pb1 N4 112.0(3) . . ?
N3 Pb1 I2 139.6(2) . . ?
N1 Pb1 I2 79.9(2) . . ?
N2 Pb1 I2 140.4(2) . . ?
N4 Pb1 I2 79.3(2) . . ?
Ag1 I1 Ag1 63.54(3) 7_556 . ?
Ag1 I2 Pb1 113.42(3) . . ?
C1 N1 Pb1 114.8(7) . . ?
C1 N1 H1A 108.6 . . ?
Pb1 N1 H1A 108.6 . . ?
C1 N1 H1B 108.6 . . ?
Pb1 N1 H1B 108.6 . . ?
H1A N1 H1B 107.6 . . ?
C2 N2 Pb1 110.3(7) . . ?
C2 N2 H2A 109.6 . . ?
Pb1 N2 H2A 109.6 . . ?
C2 N2 H2B 109.6 . . ?
Pb1 N2 H2B 109.6 . . ?
H2A N2 H2B 108.1 . . ?
C3 N3 Pb1 114.4(7) . . ?
C3 N3 H3A 108.7 . . ?
Pb1 N3 H3A 108.7 . . ?
C3 N3 H3B 108.7 . . ?
Pb1 N3 H3B 108.7 . . ?
H3A N3 H3B 107.6 . . ?
C4 N4 Pb1 111.3(7) . . ?
C4 N4 H4A 109.4 . . ?
Pb1 N4 H4A 109.4 . . ?
C4 N4 H4B 109.4 . . ?
Pb1 N4 H4B 109.4 . . ?
H4A N4 H4B 108.0 . . ?
N1 C1 C2 110.2(10) . . ?
N1 C1 H1C 109.6 . . ?
C2 C1 H1C 109.6 . . ?
N1 C1 H1D 109.6 . . ?
C2 C1 H1D 109.6 . . ?
H1C C1 H1D 108.1 . . ?
N2 C2 C1 108.8(10) . . ?
N2 C2 H2C 109.9 . . ?
C1 C2 H2C 109.9 . . ?
N2 C2 H2D 109.9 . . ?
C1 C2 H2D 109.9 . . ?
H2C C2 H2D 108.3 . . ?
N3 C3 C4 109.5(9) . . ?
N3 C3 H3C 109.8 . . ?
C4 C3 H3C 109.8 . . ?
N3 C3 H3D 109.8 . . ?
C4 C3 H3D 109.8 . . ?
H3C C3 H3D 108.2 . . ?
N4 C4 C3 108.4(9) . . ?
N4 C4 H4C 110.0 . . ?
C3 C4 H4C 110.0 . . ?
N4 C4 H4D 110.0 . . ?
C3 C4 H4D 110.0 . . ?
H4C C4 H4D 108.4 . . ?

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
I2 Ag1 I1 Ag1 123.68(5) . . . 7_556 ?
I3 Ag1 I1 Ag1 -120.65(5) . . . 7_556 ?
I1 Ag1 I1 Ag1 0.0 7_556 . . 7_556 ?
I3 Ag1 I2 Pb1 171.98(3) . . . . ?
I1 Ag1 I2 Pb1 55.14(4) 7_556 . . . ?
I1 Ag1 I2 Pb1 -71.19(4) . . . . ?
Ag1 Ag1 I2 Pb1 -11.50(6) 7_556 . . . ?
N3 Pb1 I2 Ag1 84.8(3) . . . . ?
N1 Pb1 I2 Ag1 -27.6(2) . . . . ?
N2 Pb1 I2 Ag1 -61.7(3) . . . . ?
N4 Pb1 I2 Ag1 50.0(2) . . . . ?
N3 Pb1 N1 C1 69.9(9) . . . . ?
N2 Pb1 N1 C1 6.9(8) . . . . ?
N4 Pb1 N1 C1 128.3(9) . . . . ?
I2 Pb1 N1 C1 -150.4(9) . . . . ?
N3 Pb1 N2 C2 -97.8(8) . . . . ?
N1 Pb1 N2 C2 23.8(8) . . . . ?
N4 Pb1 N2 C2 -39.4(9) . . . . ?
I2 Pb1 N2 C2 60.5(9) . . . . ?
N1 Pb1 N3 C3 74.1(7) . . . . ?
N2 Pb1 N3 C3 132.1(7) . . . . ?
N4 Pb1 N3 C3 10.7(7) . . . . ?
I2 Pb1 N3 C3 -26.7(8) . . . . ?
N3 Pb1 N4 C4 21.4(7) . . . . ?
N1 Pb1 N4 C4 -100.1(7) . . . . ?
N2 Pb1 N4 C4 -41.9(8) . . . . ?
I2 Pb1 N4 C4 177.7(7) . . . . ?
Pb1 N1 C1 C2 -36.8(12) . . . . ?
Pb1 N2 C2 C1 -52.3(11) . . . . ?
N1 C1 C2 N2 59.7(13) . . . . ?
Pb1 N3 C3 C4 -40.4(11) . . . . ?
Pb1 N4 C4 C3 -49.9(10) . . . . ?
N3 C3 C4 N4 60.5(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A I1 0.91 3.23 3.936(10) 135.6 7_556
N1 H1B I3 0.91 2.88 3.754(10) 162.4 7_556
N2 H2A I3 0.91 3.27 3.981(11) 136.1 3_455
N2 H2B I3 0.91 3.28 4.011(9) 138.6 7_566
N3 H3A I3 0.91 3.01 3.848(9) 154.0 4_556
N3 H3B I3 0.91 2.84 3.719(9) 162.0 3_455
N4 H4A I3 0.91 3.19 3.908(9) 137.7 7_556
N4 H4B I2 0.91 3.08 3.810(9) 138.2 4_546

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.625
_refine_diff_density_min         -1.928
_refine_diff_density_rms         0.280
_database_code_depnum_ccdc_archive 'CCDC 975566'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H20 Ag I3 N4 Pb'
_chemical_formula_sum            'C6 H20 Ag I3 N4 Pb'
_chemical_formula_weight         844.02

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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

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                   17.688(5)
_cell_length_b                   16.817(4)
_cell_length_c                   12.662(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.853(6)
_cell_angle_gamma                90.00
_cell_volume                     3495.7(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5307
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            yellowish
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2976
_exptl_absorpt_coefficient_mu    16.022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0603
_exptl_absorpt_correction_T_max  0.2972
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_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 Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14521
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         25.35
_reflns_number_total             3191
_reflns_number_gt                2826
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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)+(0.1064P)²+0.0000P] 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         3191
_refine_ls_number_parameters     139
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1526
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.981
_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
Ag1 Ag 0.69392(17) 0.18389(14) 0.5583(2) 0.0603(7) Uani 1 1 d . . .
Pb1 Pb 0.37514(7) 0.05750(6) 0.35589(9) 0.0410(4) Uani 1 1 d . . .
I1 I 0.85450(13) 0.16644(11) 0.55661(17) 0.0497(6) Uani 1 1 d . . .
I2 I 0.59408(12) 0.06436(10) 0.41097(15) 0.0443(5) Uani 1 1 d . . .
I3 I 0.67934(14) 0.17385(12) 0.77207(17) 0.0549(6) Uani 1 1 d . . .
N1 N 0.4390(18) 0.1539(15) 0.527(2) 0.069(8) Uani 1 1 d . . .
H1A H 0.4231 0.1401 0.5838 0.083 Uiso 1 1 calc R . .
H1B H 0.4937 0.1511 0.5519 0.083 Uiso 1 1 calc R . .
N2 N 0.3571(15) 0.1931(12) 0.2882(19) 0.046(6) Uani 1 1 d . . .
H2A H 0.3673 0.1964 0.2238 0.055 Uiso 1 1 calc R . .
H2B H 0.3052 0.2081 0.2722 0.055 Uiso 1 1 calc R . .
N3 N 0.2600(16) 0.0912(19) 0.4211(16) 0.051(9) Uani 1 1 d D . .
N4 N 0.2325(14) 0.0341(14) 0.201(2) 0.054(6) Uani 1 1 d D . .
C1 C 0.412(2) 0.2340(17) 0.489(3) 0.050(10) Uani 1 1 d D . .
H1 H 0.3561 0.2396 0.4848 0.084 Uiso 1 1 calc R . .
C2 C 0.413(2) 0.2472(15) 0.376(2) 0.049(8) Uani 1 1 d D . .
H2 H 0.4687 0.2386 0.3790 0.058 Uiso 1 1 calc R . .
C3A C 0.462(2) 0.3036(18) 0.561(2) 0.052(9) Uani 0.73 1 d PD . .
H3A1 H 0.5141 0.2842 0.6123 0.060 Uiso 0.73 1 calc PR . .
H3A2 H 0.4333 0.3265 0.6047 0.060 Uiso 0.73 1 calc PR . .
H3A3 H 0.4704 0.3432 0.5122 0.060 Uiso 0.73 1 calc PR . .
C3B C 0.397(7) 0.336(2) 0.373(7) 0.049(9) Uani 0.27 1 d PD . .
H3B1 H 0.4042 0.3547 0.4475 0.060 Uiso 0.27 1 calc PR . .
H3B2 H 0.3424 0.3471 0.3216 0.060 Uiso 0.27 1 calc PR . .
H3B3 H 0.4347 0.3636 0.3466 0.060 Uiso 0.27 1 calc PR . .
C4A C 0.185(2) 0.046(2) 0.363(3) 0.052(7) Uani 0.70 1 d PD . .
C4B C 0.184(4) 0.073(5) 0.319(6) 0.050(7) Uani 0.30 1 d PD . .
C5A C 0.1633(17) 0.053(2) 0.236(3) 0.055(7) Uani 0.70 1 d PD . .
C5B C 0.168(5) 0.001(5) 0.238(7) 0.057(6) Uani 0.30 1 d PD . .
C6A C 0.085(2) 0.009(3) 0.164(4) 0.054(7) Uani 0.70 1 d PD . .
C6B C 0.085(4) -0.042(6) 0.189(9) 0.059(7) Uani 0.30 1 d PD . .


_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
Ag1 I3 2.818(3) . ?
Ag1 I2 2.861(3) . ?
Ag1 I1 2.863(3) . ?
Ag1 I1 2.874(3) 7_656 ?
Pb1 N2 2.41(2) . ?
Pb1 N3 2.53(3) . ?
Pb1 N4 2.58(2) . ?
Pb1 N1 2.60(3) . ?
I1 Ag1 2.874(3) 7_656 ?
N1 C1 1.45(4) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C2 1.49(3) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C4A 1.473(19) . ?
N3 C4B 1.51(2) . ?
N4 C5A 1.478(19) . ?
N4 C5B 1.49(2) . ?
C1 C2 1.46(4) . ?
C1 C3A 1.542(19) . ?
C1 H1 0.9800 . ?
C2 C3B 1.53(2) . ?
C2 H2 0.9800 . ?
C3A H3A1 0.9600 . ?
C3A H3A2 0.9600 . ?
C3A H3A3 0.9600 . ?
C3B H3B1 0.9600 . ?
C3B H3B2 0.9600 . ?
C3B H3B3 0.9600 . ?
C4A C5A 1.521(19) . ?
C4B C5B 1.54(2) . ?
C5A C6A 1.525(19) . ?
C5B C6B 1.54(2) . ?

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 Ag1 I2 109.22(10) . . ?
I3 Ag1 I1 116.53(11) . . ?
I2 Ag1 I1 107.24(10) . . ?
I3 Ag1 I1 114.98(10) . 7_656 ?
I2 Ag1 I1 106.86(10) . 7_656 ?
I1 Ag1 I1 101.28(9) . 7_656 ?
N2 Pb1 N3 83.6(9) . . ?
N2 Pb1 N4 84.9(8) . . ?
N3 Pb1 N4 66.7(7) . . ?
N2 Pb1 N1 70.4(8) . . ?
N3 Pb1 N1 75.1(8) . . ?
N4 Pb1 N1 136.4(8) . . ?
Ag1 I1 Ag1 78.72(9) . 7_656 ?
C1 N1 Pb1 108.9(19) . . ?
C1 N1 H1A 109.9 . . ?
Pb1 N1 H1A 109.9 . . ?
C1 N1 H1B 109.9 . . ?
Pb1 N1 H1B 109.9 . . ?
H1A N1 H1B 108.3 . . ?
C2 N2 Pb1 110.3(16) . . ?
C2 N2 H2A 109.6 . . ?
Pb1 N2 H2A 109.6 . . ?
C2 N2 H2B 109.6 . . ?
Pb1 N2 H2B 109.6 . . ?
H2A N2 H2B 108.1 . . ?
C4A N3 C4B 28(4) . . ?
C4A N3 Pb1 114(2) . . ?
C4B N3 Pb1 104(4) . . ?
C5A N4 C5B 34(3) . . ?
C5A N4 Pb1 115.2(18) . . ?
C5B N4 Pb1 118(4) . . ?
N1 C1 C2 110(2) . . ?
N1 C1 C3A 118(3) . . ?
C2 C1 C3A 105(2) . . ?
N1 C1 H1 108.0 . . ?
C2 C1 H1 108.0 . . ?
C3A C1 H1 108.0 . . ?
C1 C2 N2 113(2) . . ?
C1 C2 C3B 96(3) . . ?
N2 C2 C3B 121(4) . . ?
C1 C2 H2 108.5 . . ?
N2 C2 H2 108.5 . . ?
C3B C2 H2 108.5 . . ?
C1 C3A H3A1 109.5 . . ?
C1 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C1 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2 C3B H3B1 109.5 . . ?
C2 C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2 C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
N3 C4A C5A 108(2) . . ?
N3 C4B C5B 128(6) . . ?
N4 C5A C4A 113(3) . . ?
N4 C5A C6A 113(3) . . ?
C4A C5A C6A 114(3) . . ?
N4 C5B C6B 141(7) . . ?
N4 C5B C4B 86(5) . . ?
C6B C5B C4B 123(6) . . ?

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 Ag1 I1 Ag1 -125.50(13) . . . 7_656 ?
I2 Ag1 I1 Ag1 111.81(12) . . . 7_656 ?
I1 Ag1 I1 Ag1 0.0 7_656 . . 7_656 ?
N2 Pb1 N1 C1 12.5(19) . . . . ?
N3 Pb1 N1 C1 -76(2) . . . . ?
N4 Pb1 N1 C1 -47(2) . . . . ?
N3 Pb1 N2 C2 93.2(18) . . . . ?
N4 Pb1 N2 C2 160.2(18) . . . . ?
N1 Pb1 N2 C2 16.8(17) . . . . ?
N2 Pb1 N3 C4A 115(2) . . . . ?
N4 Pb1 N3 C4A 28(2) . . . . ?
N1 Pb1 N3 C4A -173(2) . . . . ?
N2 Pb1 N3 C4B 87(4) . . . . ?
N4 Pb1 N3 C4B 0(4) . . . . ?
N1 Pb1 N3 C4B 159(4) . . . . ?
N2 Pb1 N4 C5A -86(2) . . . . ?
N3 Pb1 N4 C5A 0(2) . . . . ?
N1 Pb1 N4 C5A -31(3) . . . . ?
N2 Pb1 N4 C5B -124(4) . . . . ?
N3 Pb1 N4 C5B -39(4) . . . . ?
N1 Pb1 N4 C5B -69(4) . . . . ?
Pb1 N1 C1 C2 -41(3) . . . . ?
Pb1 N1 C1 C3A -161(2) . . . . ?
N1 C1 C2 N2 61(3) . . . . ?
C3A C1 C2 N2 -171(2) . . . . ?
N1 C1 C2 C3B -171(5) . . . . ?
C3A C1 C2 C3B -43(5) . . . . ?
Pb1 N2 C2 C1 -48(3) . . . . ?
Pb1 N2 C2 C3B -161(4) . . . . ?
C4B N3 C4A C5A 22(8) . . . . ?
Pb1 N3 C4A C5A -51(4) . . . . ?
C4A N3 C4B C5B -73(10) . . . . ?
Pb1 N3 C4B C5B 42(10) . . . . ?
C5B N4 C5A C4A 77(7) . . . . ?
Pb1 N4 C5A C4A -26(4) . . . . ?
C5B N4 C5A C6A -55(7) . . . . ?
Pb1 N4 C5A C6A -158(3) . . . . ?
N3 C4A C5A N4 50(5) . . . . ?
N3 C4A C5A C6A -179(3) . . . . ?
C5A N4 C5B C6B 104(16) . . . . ?
Pb1 N4 C5B C6B -161(11) . . . . ?
C5A N4 C5B C4B -38(3) . . . . ?
Pb1 N4 C5B C4B 57(5) . . . . ?
N3 C4B C5B N4 -67(10) . . . . ?
N3 C4B C5B C6B 141(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A I3 0.90 3.07 3.87(3) 149.6 2_656
N1 H1B I2 0.90 3.29 3.86(3) 123.7 .
N2 H2A I2 0.90 3.03 3.66(2) 128.9 2_655
N2 H2A I1 0.90 3.08 3.75(2) 132.9 8_455
N2 H2B I3 0.90 2.98 3.80(2) 152.5 8_455

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.061
_refine_diff_density_min         -1.841
_refine_diff_density_rms         0.583
_database_code_depnum_ccdc_archive 'CCDC 975567'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H16 Ag I3 N2 Pb'
_chemical_formula_sum            'C6 H16 Ag I3 N2 Pb'
_chemical_formula_weight         811.97

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'
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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                   12.1274(16)
_cell_length_b                   10.2793(14)
_cell_length_c                   12.8221(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.196(4)
_cell_angle_gamma                90.00
_cell_volume                     1598.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5582
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    17.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0772
_exptl_absorpt_correction_T_max  0.1787
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15063
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.35
_reflns_number_total             2921
_reflns_number_gt                1920
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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)+(0.1004P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.0031(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2921
_refine_ls_number_parameters     124
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_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
Ag1 Ag 0.61523(18) 0.4079(2) 0.56933(16) 0.0540(6) Uani 1 1 d . . .
Pb1 Pb 0.87532(6) 0.23002(7) 0.73106(6) 0.0430(3) Uani 1 1 d . . .
I3 I 0.64811(13) 0.40396(14) 0.78868(11) 0.0464(5) Uani 1 1 d . . .
I2 I 0.79825(15) 0.25891(17) 0.49933(12) 0.0582(5) Uani 1 1 d . . .
I1 I 0.59714(13) 0.67735(14) 0.50679(12) 0.0485(5) Uani 1 1 d . . .
N1 N 0.976(2) 0.4466(19) 0.735(2) 0.061(8) Uani 1 1 d . . .
N2 N 1.0741(17) 0.188(2) 0.6796(17) 0.062(6) Uani 1 1 d . . .
C1 C 1.093(3) 0.423(3) 0.725(5) 0.063(3) Uani 1 1 d D . .
H1A H 1.1237 0.4234 0.7958 0.187 Uiso 1 1 calc R . .
H1B H 1.1227 0.4989 0.6909 0.187 Uiso 1 1 calc R . .
C2 C 1.141(4) 0.310(4) 0.674(4) 0.061(3) Uani 1 1 d D . .
H2A H 1.2134 0.2929 0.7047 0.219 Uiso 1 1 calc R . .
H2B H 1.1516 0.3308 0.6007 0.219 Uiso 1 1 calc R . .
C3 C 0.936(3) 0.542(2) 0.660(3) 0.056(14) Uani 1 1 d . . .
H3A H 0.9271 0.6245 0.6944 0.159 Uiso 1 1 calc R . .
H3B H 0.8657 0.5145 0.6315 0.159 Uiso 1 1 calc R . .
H3C H 0.9875 0.5508 0.6051 0.159 Uiso 1 1 calc R . .
C4 C 0.963(4) 0.506(3) 0.843(3) 0.066(17) Uani 1 1 d . . .
H4A H 0.9796 0.4414 0.8954 0.189 Uiso 1 1 calc R . .
H4B H 0.8893 0.5366 0.8510 0.189 Uiso 1 1 calc R . .
H4C H 1.0138 0.5775 0.8515 0.189 Uiso 1 1 calc R . .
C5 C 1.090(2) 0.128(3) 0.5747(18) 0.066(9) Uani 1 1 d . . .
H5A H 1.1662 0.1366 0.5560 0.114 Uiso 1 1 calc R . .
H5B H 1.0445 0.1721 0.5238 0.114 Uiso 1 1 calc R . .
H5C H 1.0706 0.0380 0.5771 0.114 Uiso 1 1 calc R . .
C6 C 1.124(2) 0.096(3) 0.750(3) 0.055(10) Uani 1 1 d . . .
H6A H 1.2026 0.1026 0.7477 0.133 Uiso 1 1 calc R . .
H6B H 1.1016 0.0094 0.7306 0.133 Uiso 1 1 calc R . .
H6C H 1.1004 0.1133 0.8200 0.133 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
Ag1 I3 2.833(2) . ?
Ag1 I2 2.857(3) . ?
Ag1 I1 2.872(3) 3_666 ?
Ag1 I1 2.890(3) . ?
Pb1 N1 2.537(17) . ?
Pb1 N2 2.55(2) . ?
Pb1 I2 3.1103(18) . ?
Pb1 I3 3.3728(16) 2_646 ?
Pb1 I3 3.3794(17) . ?
Pb1 I1 3.4141(17) 2_646 ?
I3 Pb1 3.3728(16) 2_656 ?
I1 Ag1 2.872(3) 3_666 ?
I1 Pb1 3.4141(17) 2_656 ?
N1 C3 1.45(3) . ?
N1 C1 1.45(4) . ?
N1 C4 1.53(4) . ?
N2 C6 1.44(4) . ?
N2 C2 1.49(4) . ?
N2 C5 1.50(3) . ?
C1 C2 1.47(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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 Ag1 I2 102.13(7) . . ?
I3 Ag1 I1 116.08(9) . 3_666 ?
I2 Ag1 I1 115.26(9) . 3_666 ?
I3 Ag1 I1 107.30(8) . . ?
I2 Ag1 I1 118.79(9) . . ?
I1 Ag1 I1 97.80(7) 3_666 . ?
N1 Pb1 N2 72.3(8) . . ?
N1 Pb1 I2 94.0(6) . . ?
N2 Pb1 I2 92.0(5) . . ?
N1 Pb1 I3 155.9(6) . 2_646 ?
N2 Pb1 I3 83.8(5) . 2_646 ?
I2 Pb1 I3 90.00(5) . 2_646 ?
N1 Pb1 I3 85.7(6) . . ?
N2 Pb1 I3 157.7(5) . . ?
I2 Pb1 I3 85.88(4) . . ?
I3 Pb1 I3 118.32(3) 2_646 . ?
N1 Pb1 I1 94.7(6) . 2_646 ?
N2 Pb1 I1 98.9(5) . 2_646 ?
I2 Pb1 I1 167.66(5) . 2_646 ?
I3 Pb1 I1 85.56(4) 2_646 2_646 ?
I3 Pb1 I1 86.11(4) . 2_646 ?
Ag1 I3 Pb1 84.34(5) . 2_656 ?
Ag1 I3 Pb1 83.63(6) . . ?
Pb1 I3 Pb1 125.25(5) 2_656 . ?
Ag1 I2 Pb1 88.34(6) . . ?
Ag1 I1 Ag1 82.20(7) 3_666 . ?
Ag1 I1 Pb1 116.84(7) 3_666 2_656 ?
Ag1 I1 Pb1 82.74(6) . 2_656 ?
C3 N1 C1 112(3) . . ?
C3 N1 C4 107(3) . . ?
C1 N1 C4 105(3) . . ?
C3 N1 Pb1 115.3(17) . . ?
C1 N1 Pb1 108.8(18) . . ?
C4 N1 Pb1 108.3(17) . . ?
C6 N2 C2 111(3) . . ?
C6 N2 C5 103(2) . . ?
C2 N2 C5 102(3) . . ?
C6 N2 Pb1 109.5(16) . . ?
C2 N2 Pb1 113(2) . . ?
C5 N2 Pb1 116.4(15) . . ?
N1 C1 C2 125(4) . . ?
N1 C1 H1A 106.1 . . ?
C2 C1 H1A 106.1 . . ?
N1 C1 H1B 106.1 . . ?
C2 C1 H1B 106.1 . . ?
H1A C1 H1B 106.3 . . ?
C1 C2 N2 115(3) . . ?
C1 C2 H2A 108.6 . . ?
N2 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
N2 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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
I2 Ag1 I3 Pb1 127.68(7) . . . 2_656 ?
I1 Ag1 I3 Pb1 -106.08(8) 3_666 . . 2_656 ?
I1 Ag1 I3 Pb1 2.03(7) . . . 2_656 ?
I2 Ag1 I3 Pb1 1.19(7) . . . . ?
I1 Ag1 I3 Pb1 127.43(8) 3_666 . . . ?
I1 Ag1 I3 Pb1 -124.46(7) . . . . ?
N1 Pb1 I3 Ag1 93.3(6) . . . . ?
N2 Pb1 I3 Ag1 84.3(13) . . . . ?
I2 Pb1 I3 Ag1 -1.07(6) . . . . ?
I3 Pb1 I3 Ag1 -88.85(6) 2_646 . . . ?
I1 Pb1 I3 Ag1 -171.68(6) 2_646 . . . ?
N1 Pb1 I3 Pb1 14.8(6) . . . 2_656 ?
N2 Pb1 I3 Pb1 5.8(13) . . . 2_656 ?
I2 Pb1 I3 Pb1 -79.51(6) . . . 2_656 ?
I3 Pb1 I3 Pb1 -167.29(7) 2_646 . . 2_656 ?
I1 Pb1 I3 Pb1 109.88(6) 2_646 . . 2_656 ?
I3 Ag1 I2 Pb1 -1.29(7) . . . . ?
I1 Ag1 I2 Pb1 -128.06(8) 3_666 . . . ?
I1 Ag1 I2 Pb1 116.43(8) . . . . ?
N1 Pb1 I2 Ag1 -84.3(6) . . . . ?
N2 Pb1 I2 Ag1 -156.7(5) . . . . ?
I3 Pb1 I2 Ag1 119.46(6) 2_646 . . . ?
I3 Pb1 I2 Ag1 1.06(6) . . . . ?
I1 Pb1 I2 Ag1 50.7(2) 2_646 . . . ?
I3 Ag1 I1 Ag1 -120.50(11) . . . 3_666 ?
I2 Ag1 I1 Ag1 124.53(11) . . . 3_666 ?
I1 Ag1 I1 Ag1 0.0 3_666 . . 3_666 ?
I3 Ag1 I1 Pb1 -2.01(7) . . . 2_656 ?
I2 Ag1 I1 Pb1 -116.99(8) . . . 2_656 ?
I1 Ag1 I1 Pb1 118.48(7) 3_666 . . 2_656 ?
N2 Pb1 N1 C3 116(3) . . . . ?
I2 Pb1 N1 C3 25(2) . . . . ?
I3 Pb1 N1 C3 124(2) 2_646 . . . ?
I3 Pb1 N1 C3 -60(2) . . . . ?
I1 Pb1 N1 C3 -146(2) 2_646 . . . ?
N2 Pb1 N1 C1 -11(3) . . . . ?
I2 Pb1 N1 C1 -101(3) . . . . ?
I3 Pb1 N1 C1 -2(4) 2_646 . . . ?
I3 Pb1 N1 C1 173(3) . . . . ?
I1 Pb1 N1 C1 87(3) 2_646 . . . ?
N2 Pb1 N1 C4 -124(2) . . . . ?
I2 Pb1 N1 C4 145(2) . . . . ?
I3 Pb1 N1 C4 -116(2) 2_646 . . . ?
I3 Pb1 N1 C4 59(2) . . . . ?
I1 Pb1 N1 C4 -26(2) 2_646 . . . ?
N1 Pb1 N2 C6 122(2) . . . . ?
I2 Pb1 N2 C6 -144.5(18) . . . . ?
I3 Pb1 N2 C6 -54.7(18) 2_646 . . . ?
I3 Pb1 N2 C6 131(2) . . . . ?
I1 Pb1 N2 C6 29.8(19) 2_646 . . . ?
N1 Pb1 N2 C2 -3(3) . . . . ?
I2 Pb1 N2 C2 91(3) . . . . ?
I3 Pb1 N2 C2 -180(3) 2_646 . . . ?
I3 Pb1 N2 C2 6(3) . . . . ?
I1 Pb1 N2 C2 -95(3) 2_646 . . . ?
N1 Pb1 N2 C5 -121(2) . . . . ?
I2 Pb1 N2 C5 -27.7(19) . . . . ?
I3 Pb1 N2 C5 62.1(19) 2_646 . . . ?
I3 Pb1 N2 C5 -111.8(17) . . . . ?
I1 Pb1 N2 C5 146.6(19) 2_646 . . . ?
C3 N1 C1 C2 -102(5) . . . . ?
C4 N1 C1 C2 142(5) . . . . ?
Pb1 N1 C1 C2 27(6) . . . . ?
N1 C1 C2 N2 -31(8) . . . . ?
C6 N2 C2 C1 -107(5) . . . . ?
C5 N2 C2 C1 143(4) . . . . ?
Pb1 N2 C2 C1 16(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.757
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.424
_database_code_depnum_ccdc_archive 'CCDC 975568'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H18 Ag I3 N4 Pb'
_chemical_formula_sum            'C6 H18 Ag I3 N4 Pb'
_chemical_formula_weight         842.00

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'
Ag Ag -0.8971 1.1015 '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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   12.280(3)
_cell_length_b                   8.194(2)
_cell_length_c                   16.847(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.311(6)
_cell_angle_gamma                90.00
_cell_volume                     1626.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5099
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.35

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    17.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1302
_exptl_absorpt_correction_T_max  0.2779
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_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 Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8006
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.35
_reflns_number_total             2956
_reflns_number_gt                2520
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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)+(0.1460P)²+0.0000P] 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         2956
_refine_ls_number_parameters     119
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1464
_refine_ls_wR_factor_gt          0.1582
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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
Ag1 Ag 0.62015(13) 0.05636(16) 0.55066(8) 0.0394(4) Uani 1 1 d . . .
Pb1 Pb 0.36532(6) 0.44814(7) 0.68794(4) 0.0303(3) Uani 1 1 d . . .
I1 I 0.49903(11) 0.20818(12) 0.39689(6) 0.0360(4) Uani 1 1 d . . .
I2 I 0.84340(12) -0.01503(15) 0.55158(7) 0.0421(4) Uani 1 1 d . . .
I3 I 0.62232(11) 0.28809(12) 0.67704(6) 0.0347(4) Uani 1 1 d . . .
N1 N 0.3093(15) 0.1490(18) 0.6760(10) 0.050(4) Uani 1 1 d D . .
H1A H 0.3161 0.1098 0.6270 0.060 Uiso 1 1 calc R . .
H1B H 0.3588 0.0927 0.7173 0.060 Uiso 1 1 calc R . .
N2 N 0.1911(14) 0.3942(17) 0.7385(8) 0.037(4) Uani 1 1 d . . .
H2 H 0.2048 0.4457 0.7889 0.045 Uiso 1 1 calc R . .
N3 N 0.1917(15) 0.6166(17) 0.6059(9) 0.039(4) Uani 1 1 d . . .
H3 H 0.2176 0.7201 0.6003 0.047 Uiso 1 1 calc R . .
N4 N 0.3253(15) 0.398(2) 0.5355(9) 0.049(2) Uani 1 1 d D . .
H4A H 0.3916 0.4048 0.5215 0.056 Uiso 1 1 calc R . .
H4B H 0.2980 0.2950 0.5241 0.056 Uiso 1 1 calc R . .
C1 C 0.1904(17) 0.117(2) 0.6805(13) 0.047(5) Uani 1 1 d D . .
H1C H 0.1802 0.0007 0.6900 0.057 Uiso 1 1 calc R . .
H1D H 0.1351 0.1491 0.6286 0.057 Uiso 1 1 calc R . .
C2 C 0.174(2) 0.221(2) 0.7542(11) 0.048(2) Uani 1 1 d . . .
H2A H 0.0969 0.2045 0.7594 0.056 Uiso 1 1 calc R . .
H2B H 0.2281 0.1864 0.8060 0.056 Uiso 1 1 calc R . .
C3 C 0.0848(16) 0.4673(19) 0.6851(12) 0.039(4) Uani 1 1 d D . .
H3A H 0.0305 0.4829 0.7174 0.047 Uiso 1 1 calc R . .
H3B H 0.0506 0.3932 0.6393 0.047 Uiso 1 1 calc R . .
C4 C 0.1099(17) 0.6319(19) 0.6508(12) 0.043(4) Uani 1 1 d D . .
H4C H 0.0396 0.6766 0.6144 0.051 Uiso 1 1 calc R . .
H4D H 0.1381 0.7085 0.6967 0.051 Uiso 1 1 calc R . .
C5 C 0.147(2) 0.551(2) 0.5227(12) 0.046(2) Uani 1 1 d . . .
H5A H 0.0931 0.6285 0.4886 0.056 Uiso 1 1 calc R . .
H5B H 0.1056 0.4491 0.5253 0.056 Uiso 1 1 calc R . .
C6 C 0.2415(17) 0.517(2) 0.4832(11) 0.047(2) Uani 1 1 d D . .
H6A H 0.2095 0.4711 0.4277 0.056 Uiso 1 1 calc R . .
H6B H 0.2801 0.6190 0.4777 0.056 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
Ag1 I2 2.799(2) . ?
Ag1 I3 2.8473(17) . ?
Ag1 I1 2.8821(18) . ?
Ag1 I1 2.8892(18) 3_656 ?
Ag1 Ag1 3.106(3) 3_656 ?
Pb1 N4 2.509(15) . ?
Pb1 N1 2.538(15) . ?
Pb1 N2 2.554(15) . ?
Pb1 N3 2.589(16) . ?
I1 Ag1 2.8892(18) 3_656 ?
N1 C1 1.506(17) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 C2 1.47(2) . ?
N2 C3 1.49(2) . ?
N2 H2 0.9200 . ?
N3 C4 1.42(3) . ?
N3 C5 1.46(2) . ?
N3 H3 0.9200 . ?
N4 C6 1.507(17) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
C1 C2 1.57(3) . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.532(16) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?
C5 C6 1.52(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?

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 Ag1 I3 109.38(6) . . ?
I2 Ag1 I1 110.64(6) . . ?
I3 Ag1 I1 106.16(6) . . ?
I2 Ag1 I1 114.90(6) . 3_656 ?
I3 Ag1 I1 99.84(5) . 3_656 ?
I1 Ag1 I1 114.89(6) . 3_656 ?
I2 Ag1 Ag1 135.96(8) . 3_656 ?
I3 Ag1 Ag1 114.66(8) . 3_656 ?
I1 Ag1 Ag1 57.55(5) . 3_656 ?
I1 Ag1 Ag1 57.33(5) 3_656 3_656 ?
N4 Pb1 N1 77.9(5) . . ?
N4 Pb1 N2 111.8(5) . . ?
N1 Pb1 N2 68.0(5) . . ?
N4 Pb1 N3 69.3(5) . . ?
N1 Pb1 N3 108.0(5) . . ?
N2 Pb1 N3 68.2(5) . . ?
Ag1 I1 Ag1 65.11(6) . 3_656 ?
C1 N1 Pb1 114.1(10) . . ?
C1 N1 H1A 108.7 . . ?
Pb1 N1 H1A 108.7 . . ?
C1 N1 H1B 108.7 . . ?
Pb1 N1 H1B 108.7 . . ?
H1A N1 H1B 107.6 . . ?
C2 N2 C3 110.5(16) . . ?
C2 N2 Pb1 113.9(12) . . ?
C3 N2 Pb1 113.8(10) . . ?
C2 N2 H2 106.0 . . ?
C3 N2 H2 106.0 . . ?
Pb1 N2 H2 106.0 . . ?
C4 N3 C5 114.2(16) . . ?
C4 N3 Pb1 111.2(11) . . ?
C5 N3 Pb1 110.3(12) . . ?
C4 N3 H3 106.9 . . ?
C5 N3 H3 106.9 . . ?
Pb1 N3 H3 106.9 . . ?
C6 N4 Pb1 113.5(11) . . ?
C6 N4 H4A 108.9 . . ?
Pb1 N4 H4A 108.9 . . ?
C6 N4 H4B 108.9 . . ?
Pb1 N4 H4B 108.9 . . ?
H4A N4 H4B 107.7 . . ?
N1 C1 C2 106.9(15) . . ?
N1 C1 H1C 110.3 . . ?
C2 C1 H1C 110.3 . . ?
N1 C1 H1D 110.3 . . ?
C2 C1 H1D 110.3 . . ?
H1C C1 H1D 108.6 . . ?
N2 C2 C1 108.9(14) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 C4 110.3(15) . . ?
N2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N3 C4 C3 111.7(15) . . ?
N3 C4 H4C 109.3 . . ?
C3 C4 H4C 109.3 . . ?
N3 C4 H4D 109.3 . . ?
C3 C4 H4D 109.3 . . ?
H4C C4 H4D 107.9 . . ?
N3 C5 C6 111.1(18) . . ?
N3 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N4 C6 C5 110.0(15) . . ?
N4 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N4 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?

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
I2 Ag1 I1 Ag1 132.12(8) . . . 3_656 ?
I3 Ag1 I1 Ag1 -109.30(8) . . . 3_656 ?
I1 Ag1 I1 Ag1 0.0 3_656 . . 3_656 ?
N4 Pb1 N1 C1 -102.6(13) . . . . ?
N2 Pb1 N1 C1 17.1(12) . . . . ?
N3 Pb1 N1 C1 -39.4(13) . . . . ?
N4 Pb1 N2 C2 81.8(12) . . . . ?
N1 Pb1 N2 C2 15.7(12) . . . . ?
N3 Pb1 N2 C2 137.0(13) . . . . ?
N4 Pb1 N2 C3 -46.1(12) . . . . ?
N1 Pb1 N2 C3 -112.2(12) . . . . ?
N3 Pb1 N2 C3 9.1(10) . . . . ?
N4 Pb1 N3 C4 145.9(12) . . . . ?
N1 Pb1 N3 C4 76.9(12) . . . . ?
N2 Pb1 N3 C4 20.5(11) . . . . ?
N4 Pb1 N3 C5 18.1(12) . . . . ?
N1 Pb1 N3 C5 -50.9(13) . . . . ?
N2 Pb1 N3 C5 -107.3(12) . . . . ?
N1 Pb1 N4 C6 126.6(13) . . . . ?
N2 Pb1 N4 C6 66.4(13) . . . . ?
N3 Pb1 N4 C6 11.8(12) . . . . ?
Pb1 N1 C1 C2 -45.3(17) . . . . ?
C3 N2 C2 C1 84.5(19) . . . . ?
Pb1 N2 C2 C1 -45.1(19) . . . . ?
N1 C1 C2 N2 59(2) . . . . ?
C2 N2 C3 C4 -165.5(15) . . . . ?
Pb1 N2 C3 C4 -35.9(16) . . . . ?
C5 N3 C4 C3 78(2) . . . . ?
Pb1 N3 C4 C3 -47.8(17) . . . . ?
N2 C3 C4 N3 57(2) . . . . ?
C4 N3 C5 C6 -172.4(14) . . . . ?
Pb1 N3 C5 C6 -46.3(17) . . . . ?
Pb1 N4 C6 C5 -39.9(19) . . . . ?
N3 C5 C6 N4 59(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4B I2 0.91 2.94 3.820(17) 162.5 3_656
N4 H4A I1 0.91 3.21 3.902(17) 134.5 .
N2 H2 I2 0.92 2.93 3.752(13) 149.9 2_656
N1 H1B I3 0.91 3.04 3.797(15) 142.2 2_646
N1 H1A I2 0.91 3.19 3.922(16) 138.8 3_656

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.020
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.287
_database_code_depnum_ccdc_archive 'CCDC 975569'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H23 Ag2 I4 N5 Pb'
_chemical_formula_sum            'C8 H23 Ag2 I4 N5 Pb'
_chemical_formula_weight         1119.84

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'
Ag Ag -0.8971 1.1015 '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           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
_chemical_absolute_configuration unk

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

_cell_length_a                   10.7925(19)
_cell_length_b                   12.842(2)
_cell_length_c                   15.722(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2179.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    8048
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.3

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1976
_exptl_absorpt_coefficient_mu    15.152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0397
_exptl_absorpt_correction_T_max  0.3126
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21337
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.35
_reflns_number_total             3984
_reflns_number_gt                3402
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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)+(0.0477P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(10)
_refine_ls_number_reflns         3984
_refine_ls_number_parameters     182
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_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
Ag1 Ag 0.56935(19) 0.62228(13) 0.28972(12) 0.0411(5) Uani 1 1 d . . .
Ag2 Ag 0.5367(2) 0.37958(13) 0.29170(12) 0.0398(5) Uani 1 1 d . . .
Pb1 Pb 0.11928(6) 0.49652(6) 0.47263(4) 0.03578(19) Uani 1 1 d D . .
I1 I 0.66152(14) 0.82751(10) 0.32315(8) 0.0469(3) Uani 1 1 d . . .
I2 I 0.40435(14) 0.67186(10) 0.15271(8) 0.0477(4) Uani 1 1 d . . .
I3 I 0.75579(12) 0.48023(10) 0.22812(8) 0.0444(3) Uani 1 1 d . . .
I4 I 0.45289(12) 0.51215(11) 0.42761(8) 0.0470(3) Uani 1 1 d . . .
N1 N 0.1795(19) 0.3069(10) 0.4140(12) 0.064(6) Uani 1 1 d D . .
H1A H 0.2400 0.3137 0.3750 0.077 Uiso 1 1 calc R . .
H1B H 0.2098 0.2688 0.4573 0.077 Uiso 1 1 calc R . .
N2 N -0.0655(16) 0.3893(12) 0.4244(10) 0.047(4) Uani 1 1 d . . .
H2 H -0.0843 0.4074 0.3699 0.056 Uiso 1 1 calc R . .
N3 N -0.0900(17) 0.5823(13) 0.5187(10) 0.051(4) Uani 1 1 d . . .
H3 H -0.0954 0.5745 0.5761 0.061 Uiso 1 1 calc R . .
N4 N 0.0887(16) 0.6848(12) 0.4117(11) 0.048(4) Uani 1 1 d . . .
H4 H 0.1355 0.7267 0.4455 0.058 Uiso 1 1 calc R . .
N5 N 0.1457(16) 0.5101(13) 0.3122(9) 0.057(5) Uani 1 1 d . . .
H5A H 0.2268 0.5023 0.3003 0.068 Uiso 1 1 calc R . .
H5B H 0.1054 0.4563 0.2882 0.068 Uiso 1 1 calc R . .
C1 C 0.075(3) 0.2504(17) 0.3753(15) 0.055(8) Uani 1 1 d . . .
H1C H 0.0623 0.2731 0.3170 0.084 Uiso 1 1 calc R . .
H1D H 0.0906 0.1761 0.3752 0.084 Uiso 1 1 calc R . .
C2 C -0.036(3) 0.2738(16) 0.4266(16) 0.052(8) Uani 1 1 d . . .
H2A H -0.0219 0.2522 0.4849 0.086 Uiso 1 1 calc R . .
H2B H -0.1061 0.2348 0.4048 0.086 Uiso 1 1 calc R . .
C3 C -0.173(2) 0.4168(17) 0.4798(12) 0.053(6) Uani 1 1 d . . .
H3A H -0.2457 0.3807 0.4594 0.064 Uiso 1 1 calc R . .
H3B H -0.1560 0.3924 0.5371 0.064 Uiso 1 1 calc R . .
C4 C -0.199(2) 0.5299(18) 0.4826(16) 0.060(6) Uani 1 1 d . . .
H4A H -0.2149 0.5558 0.4257 0.072 Uiso 1 1 calc R . .
H4B H -0.2711 0.5433 0.5175 0.072 Uiso 1 1 calc R . .
C5 C -0.0887(19) 0.6957(14) 0.5022(13) 0.047(5) Uani 1 1 d . . .
H5C H -0.1728 0.7218 0.5059 0.056 Uiso 1 1 calc R . .
H5D H -0.0406 0.7295 0.5464 0.056 Uiso 1 1 calc R . .
C6 C -0.037(2) 0.7246(17) 0.4195(16) 0.063(7) Uani 1 1 d . . .
H6A H -0.0885 0.6960 0.3745 0.075 Uiso 1 1 calc R . .
H6B H -0.0369 0.7998 0.4139 0.075 Uiso 1 1 calc R . .
C7 C 0.1395(19) 0.6968(16) 0.3272(14) 0.059(7) Uani 1 1 d . . .
H7A H 0.2290 0.7023 0.3306 0.071 Uiso 1 1 calc R . .
H7B H 0.1079 0.7603 0.3017 0.071 Uiso 1 1 calc R . .
C8 C 0.104(2) 0.6035(17) 0.2722(13) 0.059(7) Uani 1 1 d . . .
H8A H 0.0148 0.6012 0.2650 0.071 Uiso 1 1 calc R . .
H8B H 0.1417 0.6101 0.2165 0.071 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
Ag1 I1 2.866(2) . ?
Ag1 I2 2.866(2) . ?
Ag1 I4 2.877(2) . ?
Ag1 I3 2.884(2) . ?
Ag2 I3 2.874(2) . ?
Ag2 I4 2.878(2) . ?
Ag2 I1 2.878(2) 3_645 ?
Ag2 I2 2.878(2) 3_645 ?
Pb1 N2 2.539(17) . ?
Pb1 N5 2.544(14) . ?
Pb1 N3 2.616(18) . ?
Pb1 N4 2.621(14) . ?
Pb1 N1 2.683(13) . ?
Pb1 I4 3.6750(16) . ?
I1 Ag2 2.878(2) 3_655 ?
I2 Ag2 2.878(2) 3_655 ?
N1 C1 1.48(3) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C3 1.49(3) . ?
N2 C2 1.52(2) . ?
N2 H2 0.9100 . ?
N3 C4 1.47(3) . ?
N3 C5 1.48(2) . ?
N3 H3 0.9100 . ?
N4 C7 1.45(3) . ?
N4 C6 1.46(3) . ?
N4 H4 0.9100 . ?
N5 C8 1.43(2) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
C1 C2 1.47(3) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.48(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.46(3) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.53(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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 Ag1 I2 98.58(6) . . ?
I1 Ag1 I4 117.75(7) . . ?
I2 Ag1 I4 113.83(8) . . ?
I1 Ag1 I3 113.65(8) . . ?
I2 Ag1 I3 108.76(7) . . ?
I4 Ag1 I3 104.29(6) . . ?
I3 Ag2 I4 104.52(7) . . ?
I3 Ag2 I1 119.85(8) . 3_645 ?
I4 Ag2 I1 111.70(8) . 3_645 ?
I3 Ag2 I2 109.90(8) . 3_645 ?
I4 Ag2 I2 113.09(7) . 3_645 ?
I1 Ag2 I2 98.02(6) 3_645 3_645 ?
N2 Pb1 N5 80.2(6) . . ?
N2 Pb1 N3 68.4(5) . . ?
N5 Pb1 N3 110.0(5) . . ?
N2 Pb1 N4 107.0(5) . . ?
N5 Pb1 N4 65.7(5) . . ?
N3 Pb1 N4 66.7(5) . . ?
N2 Pb1 N1 66.2(6) . . ?
N5 Pb1 N1 72.2(5) . . ?
N3 Pb1 N1 133.4(6) . . ?
N4 Pb1 N1 137.9(6) . . ?
N2 Pb1 I4 137.9(4) . . ?
N5 Pb1 I4 72.3(4) . . ?
N3 Pb1 I4 151.2(4) . . ?
N4 Pb1 I4 90.2(4) . . ?
N1 Pb1 I4 75.3(4) . . ?
Ag1 I1 Ag2 80.83(6) . 3_655 ?
Ag1 I2 Ag2 80.81(6) . 3_655 ?
Ag2 I3 Ag1 66.02(6) . . ?
Ag1 I4 Ag2 66.05(6) . . ?
Ag1 I4 Pb1 126.86(6) . . ?
Ag2 I4 Pb1 114.74(6) . . ?
C1 N1 Pb1 113.7(13) . . ?
C1 N1 H1A 108.8 . . ?
Pb1 N1 H1A 108.8 . . ?
C1 N1 H1B 108.8 . . ?
Pb1 N1 H1B 108.8 . . ?
H1A N1 H1B 107.7 . . ?
C3 N2 C2 112.4(17) . . ?
C3 N2 Pb1 107.8(10) . . ?
C2 N2 Pb1 111.0(14) . . ?
C3 N2 H2 108.5 . . ?
C2 N2 H2 108.5 . . ?
Pb1 N2 H2 108.5 . . ?
C4 N3 C5 113.1(17) . . ?
C4 N3 Pb1 113.0(12) . . ?
C5 N3 Pb1 110.9(12) . . ?
C4 N3 H3 106.4 . . ?
C5 N3 H3 106.4 . . ?
Pb1 N3 H3 106.4 . . ?
C7 N4 C6 113.2(17) . . ?
C7 N4 Pb1 112.8(12) . . ?
C6 N4 Pb1 114.2(13) . . ?
C7 N4 H4 105.2 . . ?
C6 N4 H4 105.2 . . ?
Pb1 N4 H4 105.2 . . ?
C8 N5 Pb1 117.3(13) . . ?
C8 N5 H5A 108.0 . . ?
Pb1 N5 H5A 108.0 . . ?
C8 N5 H5B 108.0 . . ?
Pb1 N5 H5B 108.0 . . ?
H5A N5 H5B 107.2 . . ?
C2 C1 N1 107.2(18) . . ?
C2 C1 H1C 110.3 . . ?
N1 C1 H1C 110.3 . . ?
C2 C1 H1D 110.3 . . ?
N1 C1 H1D 110.3 . . ?
H1C C1 H1D 108.5 . . ?
C1 C2 N2 110.9(18) . . ?
C1 C2 H2A 109.5 . . ?
N2 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 N2 113.4(16) . . ?
C4 C3 H3A 108.9 . . ?
N2 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
N2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N3 C4 C3 108.0(18) . . ?
N3 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
N3 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C6 C5 N3 114.2(17) . . ?
C6 C5 H5C 108.7 . . ?
N3 C5 H5C 108.7 . . ?
C6 C5 H5D 108.7 . . ?
N3 C5 H5D 108.7 . . ?
H5C C5 H5D 107.6 . . ?
N4 C6 C5 109.9(19) . . ?
N4 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N4 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N4 C7 C8 109.9(16) . . ?
N4 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N4 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N5 C8 C7 109.3(16) . . ?
N5 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
N5 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?

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
I2 Ag1 I1 Ag2 10.10(7) . . . 3_655 ?
I4 Ag1 I1 Ag2 -112.65(9) . . . 3_655 ?
I3 Ag1 I1 Ag2 125.01(8) . . . 3_655 ?
I1 Ag1 I2 Ag2 -10.10(7) . . . 3_655 ?
I4 Ag1 I2 Ag2 115.44(8) . . . 3_655 ?
I3 Ag1 I2 Ag2 -128.77(8) . . . 3_655 ?
I4 Ag2 I3 Ag1 -33.10(6) . . . . ?
I1 Ag2 I3 Ag1 93.00(9) 3_645 . . . ?
I2 Ag2 I3 Ag1 -154.74(9) 3_645 . . . ?
I1 Ag1 I3 Ag2 162.56(9) . . . . ?
I2 Ag1 I3 Ag2 -88.73(8) . . . . ?
I4 Ag1 I3 Ag2 33.06(6) . . . . ?
I1 Ag1 I4 Ag2 -160.01(10) . . . . ?
I2 Ag1 I4 Ag2 85.37(8) . . . . ?
I3 Ag1 I4 Ag2 -33.01(7) . . . . ?
I1 Ag1 I4 Pb1 96.14(9) . . . . ?
I2 Ag1 I4 Pb1 -18.48(10) . . . . ?
I3 Ag1 I4 Pb1 -136.86(6) . . . . ?
I3 Ag2 I4 Ag1 33.17(6) . . . . ?
I1 Ag2 I4 Ag1 -97.87(8) 3_645 . . . ?
I2 Ag2 I4 Ag1 152.68(10) 3_645 . . . ?
I3 Ag2 I4 Pb1 154.37(6) . . . . ?
I1 Ag2 I4 Pb1 23.33(9) 3_645 . . . ?
I2 Ag2 I4 Pb1 -86.11(8) 3_645 . . . ?
N2 Pb1 I4 Ag1 83.5(5) . . . . ?
N5 Pb1 I4 Ag1 31.9(4) . . . . ?
N3 Pb1 I4 Ag1 -67.6(8) . . . . ?
N4 Pb1 I4 Ag1 -32.4(4) . . . . ?
N1 Pb1 I4 Ag1 107.6(4) . . . . ?
N2 Pb1 I4 Ag2 5.8(5) . . . . ?
N5 Pb1 I4 Ag2 -45.8(4) . . . . ?
N3 Pb1 I4 Ag2 -145.3(8) . . . . ?
N4 Pb1 I4 Ag2 -110.1(4) . . . . ?
N1 Pb1 I4 Ag2 29.9(4) . . . . ?
N2 Pb1 N1 C1 7.9(13) . . . . ?
N5 Pb1 N1 C1 -79.0(15) . . . . ?
N3 Pb1 N1 C1 22.1(17) . . . . ?
N4 Pb1 N1 C1 -81.3(16) . . . . ?
I4 Pb1 N1 C1 -154.7(15) . . . . ?
N5 Pb1 N2 C3 -138.6(12) . . . . ?
N3 Pb1 N2 C3 -22.3(11) . . . . ?
N4 Pb1 N2 C3 -77.9(12) . . . . ?
N1 Pb1 N2 C3 146.6(13) . . . . ?
I4 Pb1 N2 C3 172.2(9) . . . . ?
N5 Pb1 N2 C2 98.0(14) . . . . ?
N3 Pb1 N2 C2 -145.8(15) . . . . ?
N4 Pb1 N2 C2 158.6(13) . . . . ?
N1 Pb1 N2 C2 23.1(13) . . . . ?
I4 Pb1 N2 C2 48.7(15) . . . . ?
N2 Pb1 N3 C4 -7.4(13) . . . . ?
N5 Pb1 N3 C4 62.7(15) . . . . ?
N4 Pb1 N3 C4 113.4(15) . . . . ?
N1 Pb1 N3 C4 -21.4(17) . . . . ?
I4 Pb1 N3 C4 152.2(12) . . . . ?
N2 Pb1 N3 C5 -135.6(14) . . . . ?
N5 Pb1 N3 C5 -65.4(13) . . . . ?
N4 Pb1 N3 C5 -14.8(12) . . . . ?
N1 Pb1 N3 C5 -149.5(12) . . . . ?
I4 Pb1 N3 C5 24.0(17) . . . . ?
N2 Pb1 N4 C7 -88.0(14) . . . . ?
N5 Pb1 N4 C7 -17.5(13) . . . . ?
N3 Pb1 N4 C7 -144.6(14) . . . . ?
N1 Pb1 N4 C7 -15.0(18) . . . . ?
I4 Pb1 N4 C7 52.9(13) . . . . ?
N2 Pb1 N4 C6 43.1(15) . . . . ?
N5 Pb1 N4 C6 113.6(15) . . . . ?
N3 Pb1 N4 C6 -13.5(13) . . . . ?
N1 Pb1 N4 C6 116.1(15) . . . . ?
I4 Pb1 N4 C6 -176.0(14) . . . . ?
N2 Pb1 N5 C8 100.2(15) . . . . ?
N3 Pb1 N5 C8 37.6(16) . . . . ?
N4 Pb1 N5 C8 -13.6(14) . . . . ?
N1 Pb1 N5 C8 168.1(16) . . . . ?
I4 Pb1 N5 C8 -112.1(15) . . . . ?
Pb1 N1 C1 C2 -38(2) . . . . ?
N1 C1 C2 N2 62(3) . . . . ?
C3 N2 C2 C1 -176.6(19) . . . . ?
Pb1 N2 C2 C1 -56(2) . . . . ?
C2 N2 C3 C4 176.7(19) . . . . ?
Pb1 N2 C3 C4 54.1(19) . . . . ?
C5 N3 C4 C3 163.2(18) . . . . ?
Pb1 N3 C4 C3 36(2) . . . . ?
N2 C3 C4 N3 -62(2) . . . . ?
C4 N3 C5 C6 -84(2) . . . . ?
Pb1 N3 C5 C6 44(2) . . . . ?
C7 N4 C6 C5 171.5(16) . . . . ?
Pb1 N4 C6 C5 41(2) . . . . ?
N3 C5 C6 N4 -58(2) . . . . ?
C6 N4 C7 C8 -87(2) . . . . ?
Pb1 N4 C7 C8 44.6(19) . . . . ?
Pb1 N5 C8 C7 41(2) . . . . ?
N4 C7 C8 N5 -57(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A I1 0.90 3.30 4.113(17) 152.0 3_645
N2 H2 I3 0.91 2.97 3.822(16) 156.3 1_455
N3 H3 I3 0.91 3.03 3.832(17) 147.4 4_565
N5 H5A I4 0.90 3.16 3.779(18) 127.8 .
N5 H5A I1 0.90 3.20 3.789(15) 124.8 3_645

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.301
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.259
_database_code_depnum_ccdc_archive 'CCDC 975570'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H78 Ag8 I16 N18 O6 Pb6'
_chemical_formula_sum            'C26 H78 Ag8 I16 N18 O6 Pb6'
_chemical_formula_weight         4875.56

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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           trigonal
_symmetry_space_group_name_H-M   'P 3 1 c'
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_Int_Tables_number      159

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

_cell_length_a                   12.4185(11)
_cell_length_b                   12.4185(11)
_cell_length_c                   32.218(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4303.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    15799
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      25.35

_exptl_crystal_description       chip
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4248
_exptl_absorpt_coefficient_mu    19.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0583
_exptl_absorpt_correction_T_max  0.2550
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23084
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0976
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4462
_reflns_number_gt                4189
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_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)+(0.0190P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.00031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.044(6)
_refine_ls_number_reflns         4462
_refine_ls_number_parameters     243
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Ag1 Ag 0.63835(13) 0.54382(13) 0.62026(6) 0.0424(5) Uani 1 1 d . . .
Ag2 Ag 0.42697(13) 0.30533(13) 0.68104(6) 0.0461(4) Uani 1 1 d . . .
Ag3 Ag 0.6667 0.3333 0.50051(9) 0.0435(6) Uani 1 3 d S . .
Ag4 Ag 0.6667 0.3333 0.80204(10) 0.0419(7) Uani 1 3 d S . .
Pb1 Pb 0.53570(5) 0.59792(4) 0.76680(2) 0.02955(16) Uani 1 1 d . . .
Pb2 Pb 0.26766(5) 0.20595(4) 0.53344(2) 0.02841(16) Uani 1 1 d . . .
I1 I 0.6667 0.3333 0.65078(9) 0.0431(5) Uani 1 3 d S . .
I2 I 0.42909(9) 0.52618(9) 0.66183(4) 0.0376(3) Uani 1 1 d . . .
I3 I 0.57331(9) 0.47843(9) 0.53628(4) 0.0383(3) Uani 1 1 d . . .
I4 I 0.23715(9) 0.09665(9) 0.63902(4) 0.0389(3) Uani 1 1 d . . .
I5 I 0.42835(8) 0.24236(8) 0.76511(4) 0.0377(3) Uani 1 1 d . . .
I6 I 0.6667 0.3333 0.41448(7) 0.0429(5) Uani 1 3 d S . .
I7 I 0.6667 0.3333 0.88773(8) 0.0449(6) Uani 1 3 d S . .
I8 I 0.0000 0.0000 0.39145(8) 0.0440(5) Uani 1 3 d S . .
N1 N 0.6701(10) 0.7907(11) 0.7241(4) 0.034(3) Uani 1 1 d . . .
H1A H 0.6961 0.7688 0.7008 0.040 Uiso 1 1 calc R . .
H1B H 0.6240 0.8255 0.7160 0.040 Uiso 1 1 calc R . .
N2 N 0.6990(9) 0.7585(9) 0.8112(5) 0.027(3) Uani 1 1 d . . .
H2 H 0.7645 0.7437 0.8113 0.032 Uiso 1 1 calc R . .
N3 N 0.4972(12) 0.5321(11) 0.8450(5) 0.044(4) Uani 1 1 d . . .
H3A H 0.4291 0.5340 0.8544 0.052 Uiso 1 1 calc R . .
H3B H 0.4831 0.4532 0.8478 0.052 Uiso 1 1 calc R . .
N4 N 0.2959(13) 0.1820(12) 0.4538(5) 0.047(4) Uani 1 1 d . . .
H4A H 0.3646 0.1748 0.4500 0.056 Uiso 1 1 calc R . .
H4B H 0.2290 0.1111 0.4444 0.056 Uiso 1 1 calc R . .
N5 N 0.2685(10) 0.3748(10) 0.4917(4) 0.027(3) Uani 1 1 d . . .
H5 H 0.3491 0.4400 0.4911 0.032 Uiso 1 1 calc R . .
N6 N 0.2074(11) 0.3355(9) 0.5793(5) 0.034(3) Uani 1 1 d D . .
H6A H 0.1259 0.2891 0.5866 0.041 Uiso 1 1 calc R . .
H6B H 0.2536 0.3574 0.6030 0.041 Uiso 1 1 calc R . .
C1 C 0.7825(13) 0.8856(14) 0.7483(7) 0.046(6) Uani 1 1 d . . .
H1C H 0.8484 0.8640 0.7474 0.055 Uiso 1 1 calc R . .
H1D H 0.8147 0.9683 0.7361 0.055 Uiso 1 1 calc R . .
C2 C 0.7459(12) 0.8863(12) 0.7908(6) 0.036(5) Uani 1 1 d . . .
H2A H 0.6800 0.9078 0.7916 0.044 Uiso 1 1 calc R . .
H2B H 0.8171 0.9497 0.8065 0.044 Uiso 1 1 calc R . .
C3 C 0.6576(15) 0.7476(14) 0.8528(7) 0.044(5) Uani 1 1 d . . .
H3C H 0.5921 0.7697 0.8542 0.052 Uiso 1 1 calc R . .
H3D H 0.7269 0.8066 0.8702 0.052 Uiso 1 1 calc R . .
C4 C 0.6082(16) 0.6192(15) 0.8697(7) 0.046(5) Uani 1 1 d . . .
H4C H 0.6721 0.5950 0.8679 0.055 Uiso 1 1 calc R . .
H4D H 0.5853 0.6167 0.8990 0.055 Uiso 1 1 calc R . .
C5 C 0.3091(14) 0.2901(15) 0.4292(7) 0.044(5) Uani 1 1 d . . .
H5A H 0.2835 0.2644 0.4005 0.053 Uiso 1 1 calc R . .
H5B H 0.3964 0.3565 0.4291 0.053 Uiso 1 1 calc R . .
C6 C 0.2294(13) 0.3378(14) 0.4481(7) 0.041(5) Uani 1 1 d . . .
H6C H 0.2389 0.4093 0.4322 0.049 Uiso 1 1 calc R . .
H6D H 0.1417 0.2726 0.4472 0.049 Uiso 1 1 calc R . .
C7 C 0.1911(14) 0.4205(14) 0.5123(7) 0.050(7) Uani 1 1 d D . .
H7A H 0.1030 0.3570 0.5103 0.072 Uiso 1 1 calc R . .
H7B H 0.2030 0.4957 0.4982 0.072 Uiso 1 1 calc R . .
C8 C 0.2278(14) 0.4492(12) 0.5574(6) 0.047(5) Uani 1 1 d D . .
H8A H 0.3156 0.5136 0.5594 0.049 Uiso 1 1 calc R . .
H8B H 0.1781 0.4810 0.5706 0.049 Uiso 1 1 calc R . .
O1 O 0.4526(8) 0.7295(8) 0.7812(5) 0.045(4) Uani 1 1 d . . .
O2 O 0.0536(8) 0.1195(8) 0.5201(4) 0.030(3) Uani 1 1 d . . .
C9 C 0.3333 0.6667 0.7795(9) 0.026(6) Uani 1 3 d S . .
C10 C 0.0000 0.0000 0.5205(11) 0.035(8) Uani 1 3 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
Ag1 I4 2.7993(17) 3_665 ?
Ag1 I3 2.824(2) . ?
Ag1 I2 2.8329(19) . ?
Ag1 I1 2.9737(18) . ?
Ag2 I2 2.7989(17) . ?
Ag2 I5 2.821(2) . ?
Ag2 I4 2.8279(19) . ?
Ag2 I1 2.9828(18) . ?
Ag3 I6 2.772(4) . ?
Ag3 I3 2.8298(16) 3_665 ?
Ag3 I3 2.8298(16) 2_655 ?
Ag3 I3 2.8298(16) . ?
Ag4 I7 2.761(4) . ?
Ag4 I5 2.8475(17) 2_655 ?
Ag4 I5 2.8475(17) . ?
Ag4 I5 2.8475(17) 3_665 ?
Pb1 O1 2.374(9) . ?
Pb1 N2 2.468(11) . ?
Pb1 N1 2.533(12) . ?
Pb1 N3 2.618(16) . ?
Pb1 I2 3.5784(14) . ?
Pb1 I5 3.9230(11) . ?
Pb2 O2 2.356(8) . ?
Pb2 N5 2.487(12) . ?
Pb2 N6 2.557(12) . ?
Pb2 N4 2.626(17) . ?
Pb2 I3 3.6086(12) . ?
Pb2 I4 3.6112(15) . ?
I1 Ag1 2.9737(18) 2_655 ?
I1 Ag1 2.9737(18) 3_665 ?
I1 Ag2 2.9828(18) 2_655 ?
I1 Ag2 2.9828(18) 3_665 ?
I4 Ag1 2.7993(17) 2_655 ?
N1 C1 1.52(2) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 C3 1.42(2) . ?
N2 C2 1.537(19) . ?
N2 H2 0.9200 . ?
N3 C4 1.49(2) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N4 C5 1.50(2) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N5 C6 1.48(2) . ?
N5 C7 1.494(18) . ?
N5 H5 0.9200 . ?
N6 C8 1.482(14) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
C1 C2 1.44(3) . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.50(2) . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?
C5 C6 1.51(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?
C7 C8 1.513(17) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
O1 C9 1.284(8) . ?
O2 C10 1.288(8) . ?
C9 O1 1.284(8) 2_665 ?
C9 O1 1.284(9) 3_565 ?
C10 O2 1.288(8) 2 ?
C10 O2 1.288(8) 3 ?

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
I4 Ag1 I3 119.13(7) 3_665 . ?
I4 Ag1 I2 112.92(7) 3_665 . ?
I3 Ag1 I2 108.14(6) . . ?
I4 Ag1 I1 107.03(6) 3_665 . ?
I3 Ag1 I1 101.92(7) . . ?
I2 Ag1 I1 106.42(7) . . ?
I2 Ag2 I5 119.05(7) . . ?
I2 Ag2 I4 112.78(6) . . ?
I5 Ag2 I4 108.87(6) . . ?
I2 Ag2 I1 107.07(6) . . ?
I5 Ag2 I1 101.66(7) . . ?
I4 Ag2 I1 106.04(7) . . ?
I6 Ag3 I3 114.03(6) . 3_665 ?
I6 Ag3 I3 114.03(6) . 2_655 ?
I3 Ag3 I3 104.55(7) 3_665 2_655 ?
I6 Ag3 I3 114.03(6) . . ?
I3 Ag3 I3 104.55(7) 3_665 . ?
I3 Ag3 I3 104.55(7) 2_655 . ?
I7 Ag4 I5 114.70(6) . 2_655 ?
I7 Ag4 I5 114.70(6) . . ?
I5 Ag4 I5 103.77(7) 2_655 . ?
I7 Ag4 I5 114.70(6) . 3_665 ?
I5 Ag4 I5 103.77(7) 2_655 3_665 ?
I5 Ag4 I5 103.77(7) . 3_665 ?
O1 Pb1 N2 78.2(4) . . ?
O1 Pb1 N1 76.3(4) . . ?
N2 Pb1 N1 70.4(5) . . ?
O1 Pb1 N3 87.3(5) . . ?
N2 Pb1 N3 69.0(4) . . ?
N1 Pb1 N3 138.5(4) . . ?
O1 Pb1 I2 97.0(3) . . ?
N2 Pb1 I2 143.2(3) . . ?
N1 Pb1 I2 73.1(3) . . ?
N3 Pb1 I2 147.7(3) . . ?
O1 Pb1 I5 139.2(2) . . ?
N2 Pb1 I5 126.7(3) . . ?
N1 Pb1 I5 138.5(3) . . ?
N3 Pb1 I5 75.9(3) . . ?
I2 Pb1 I5 80.30(3) . . ?
O2 Pb2 N5 79.3(3) . . ?
O2 Pb2 N6 76.9(4) . . ?
N5 Pb2 N6 70.2(4) . . ?
O2 Pb2 N4 87.4(4) . . ?
N5 Pb2 N4 67.8(4) . . ?
N6 Pb2 N4 137.2(4) . . ?
O2 Pb2 I3 148.2(2) . . ?
N5 Pb2 I3 70.4(3) . . ?
N6 Pb2 I3 84.1(3) . . ?
N4 Pb2 I3 89.6(3) . . ?
O2 Pb2 I4 96.8(3) . . ?
N5 Pb2 I4 141.4(3) . . ?
N6 Pb2 I4 71.5(3) . . ?
N4 Pb2 I4 150.7(3) . . ?
I3 Pb2 I4 101.08(3) . . ?
Ag1 I1 Ag1 109.63(6) 2_655 3_665 ?
Ag1 I1 Ag1 109.63(6) 2_655 . ?
Ag1 I1 Ag1 109.63(6) 3_665 . ?
Ag1 I1 Ag2 70.18(4) 2_655 2_655 ?
Ag1 I1 Ag2 70.33(4) 3_665 2_655 ?
Ag1 I1 Ag2 179.75(12) . 2_655 ?
Ag1 I1 Ag2 179.75(12) 2_655 3_665 ?
Ag1 I1 Ag2 70.18(4) 3_665 3_665 ?
Ag1 I1 Ag2 70.33(4) . 3_665 ?
Ag2 I1 Ag2 109.86(6) 2_655 3_665 ?
Ag1 I1 Ag2 70.33(4) 2_655 . ?
Ag1 I1 Ag2 179.75(12) 3_665 . ?
Ag1 I1 Ag2 70.18(4) . . ?
Ag2 I1 Ag2 109.86(6) 2_655 . ?
Ag2 I1 Ag2 109.86(6) 3_665 . ?
Ag2 I2 Ag1 74.88(4) . . ?
Ag2 I2 Pb1 81.72(5) . . ?
Ag1 I2 Pb1 102.51(5) . . ?
Ag1 I3 Ag3 115.08(7) . . ?
Ag1 I3 Pb2 108.02(5) . . ?
Ag3 I3 Pb2 88.07(3) . . ?
Ag1 I4 Ag2 75.13(4) 2_655 . ?
Ag1 I4 Pb2 83.13(5) 2_655 . ?
Ag2 I4 Pb2 102.93(5) . . ?
Ag2 I5 Ag4 116.13(7) . . ?
Ag2 I5 Pb1 75.35(4) . . ?
Ag4 I5 Pb1 81.18(2) . . ?
C1 N1 Pb1 111.7(10) . . ?
C1 N1 H1A 109.3 . . ?
Pb1 N1 H1A 109.3 . . ?
C1 N1 H1B 109.3 . . ?
Pb1 N1 H1B 109.3 . . ?
H1A N1 H1B 107.9 . . ?
C3 N2 C2 115.7(12) . . ?
C3 N2 Pb1 111.0(9) . . ?
C2 N2 Pb1 108.7(9) . . ?
C3 N2 H2 107.0 . . ?
C2 N2 H2 107.0 . . ?
Pb1 N2 H2 107.0 . . ?
C4 N3 Pb1 109.3(10) . . ?
C4 N3 H3A 109.8 . . ?
Pb1 N3 H3A 109.8 . . ?
C4 N3 H3B 109.8 . . ?
Pb1 N3 H3B 109.8 . . ?
H3A N3 H3B 108.3 . . ?
C5 N4 Pb2 112.2(10) . . ?
C5 N4 H4A 109.2 . . ?
Pb2 N4 H4A 109.2 . . ?
C5 N4 H4B 109.2 . . ?
Pb2 N4 H4B 109.2 . . ?
H4A N4 H4B 107.9 . . ?
C6 N5 C7 111.4(12) . . ?
C6 N5 Pb2 112.8(9) . . ?
C7 N5 Pb2 110.4(9) . . ?
C6 N5 H5 107.3 . . ?
C7 N5 H5 107.3 . . ?
Pb2 N5 H5 107.3 . . ?
C8 N6 Pb2 111.1(10) . . ?
C8 N6 H6A 109.4 . . ?
Pb2 N6 H6A 109.4 . . ?
C8 N6 H6B 109.4 . . ?
Pb2 N6 H6B 109.4 . . ?
H6A N6 H6B 108.0 . . ?
C2 C1 N1 108.9(12) . . ?
C2 C1 H1C 109.9 . . ?
N1 C1 H1C 109.9 . . ?
C2 C1 H1D 109.9 . . ?
N1 C1 H1D 109.9 . . ?
H1C C1 H1D 108.3 . . ?
C1 C2 N2 110.9(12) . . ?
C1 C2 H2A 109.5 . . ?
N2 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C4 112.5(14) . . ?
N2 C3 H3C 109.1 . . ?
C4 C3 H3C 109.1 . . ?
N2 C3 H3D 109.1 . . ?
C4 C3 H3D 109.1 . . ?
H3C C3 H3D 107.8 . . ?
N3 C4 C3 108.4(15) . . ?
N3 C4 H4C 110.0 . . ?
C3 C4 H4C 110.0 . . ?
N3 C4 H4D 110.0 . . ?
C3 C4 H4D 110.0 . . ?
H4C C4 H4D 108.4 . . ?
N4 C5 C6 109.8(15) . . ?
N4 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
N4 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N5 C6 C5 108.9(13) . . ?
N5 C6 H6C 109.9 . . ?
C5 C6 H6C 109.9 . . ?
N5 C6 H6D 109.9 . . ?
C5 C6 H6D 109.9 . . ?
H6C C6 H6D 108.3 . . ?
N5 C7 C8 110.0(12) . . ?
N5 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N5 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N6 C8 C7 110.2(13) . . ?
N6 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
N6 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C9 O1 Pb1 109.9(6) . . ?
C10 O2 Pb2 109.7(5) . . ?
O1 C9 O1 119.8(2) 2_665 . ?
O1 C9 O1 119.8(2) 2_665 3_565 ?
O1 C9 O1 119.8(2) . 3_565 ?
O2 C10 O2 119.99(7) 2 . ?
O2 C10 O2 119.99(7) 2 3 ?
O2 C10 O2 119.99(7) . 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
I4 Ag1 I1 Ag1 -170.48(6) 3_665 . . 2_655 ?
I3 Ag1 I1 Ag1 -44.67(10) . . . 2_655 ?
I2 Ag1 I1 Ag1 68.53(12) . . . 2_655 ?
I4 Ag1 I1 Ag1 -50.09(13) 3_665 . . 3_665 ?
I3 Ag1 I1 Ag1 75.72(8) . . . 3_665 ?
I2 Ag1 I1 Ag1 -171.08(7) . . . 3_665 ?
I4 Ag1 I1 Ag2 -132(100) 3_665 . . 2_655 ?
I3 Ag1 I1 Ag2 -6(40) . . . 2_655 ?
I2 Ag1 I1 Ag2 107(40) . . . 2_655 ?
I4 Ag1 I1 Ag2 9.26(8) 3_665 . . 3_665 ?
I3 Ag1 I1 Ag2 135.07(7) . . . 3_665 ?
I2 Ag1 I1 Ag2 -111.73(6) . . . 3_665 ?
I4 Ag1 I1 Ag2 130.08(7) 3_665 . . . ?
I3 Ag1 I1 Ag2 -104.11(7) . . . . ?
I2 Ag1 I1 Ag2 9.08(7) . . . . ?
I2 Ag2 I1 Ag1 -129.76(7) . . . 2_655 ?
I5 Ag2 I1 Ag1 104.65(7) . . . 2_655 ?
I4 Ag2 I1 Ag1 -9.12(7) . . . 2_655 ?
I2 Ag2 I1 Ag1 -48(40) . . . 3_665 ?
I5 Ag2 I1 Ag1 -174(100) . . . 3_665 ?
I4 Ag2 I1 Ag1 73(40) . . . 3_665 ?
I2 Ag2 I1 Ag1 -9.23(8) . . . . ?
I5 Ag2 I1 Ag1 -134.82(7) . . . . ?
I4 Ag2 I1 Ag1 111.42(6) . . . . ?
I2 Ag2 I1 Ag2 171.03(6) . . . 2_655 ?
I5 Ag2 I1 Ag2 45.44(9) . . . 2_655 ?
I4 Ag2 I1 Ag2 -68.32(12) . . . 2_655 ?
I2 Ag2 I1 Ag2 50.07(13) . . . 3_665 ?
I5 Ag2 I1 Ag2 -75.52(8) . . . 3_665 ?
I4 Ag2 I1 Ag2 170.72(7) . . . 3_665 ?
I5 Ag2 I2 Ag1 123.79(7) . . . . ?
I4 Ag2 I2 Ag1 -106.82(7) . . . . ?
I1 Ag2 I2 Ag1 9.44(8) . . . . ?
I5 Ag2 I2 Pb1 18.36(5) . . . . ?
I4 Ag2 I2 Pb1 147.75(7) . . . . ?
I1 Ag2 I2 Pb1 -95.99(7) . . . . ?
I4 Ag1 I2 Ag2 -126.58(7) 3_665 . . . ?
I3 Ag1 I2 Ag2 99.42(6) . . . . ?
I1 Ag1 I2 Ag2 -9.44(8) . . . . ?
I4 Ag1 I2 Pb1 -48.87(7) 3_665 . . . ?
I3 Ag1 I2 Pb1 177.13(4) . . . . ?
I1 Ag1 I2 Pb1 68.27(7) . . . . ?
O1 Pb1 I2 Ag2 -150.4(2) . . . . ?
N2 Pb1 I2 Ag2 130.0(4) . . . . ?
N1 Pb1 I2 Ag2 136.2(3) . . . . ?
N3 Pb1 I2 Ag2 -54.5(5) . . . . ?
I5 Pb1 I2 Ag2 -11.59(4) . . . . ?
O1 Pb1 I2 Ag1 137.1(2) . . . . ?
N2 Pb1 I2 Ag1 57.6(4) . . . . ?
N1 Pb1 I2 Ag1 63.8(3) . . . . ?
N3 Pb1 I2 Ag1 -126.9(5) . . . . ?
I5 Pb1 I2 Ag1 -84.00(4) . . . . ?
I4 Ag1 I3 Ag3 88.92(7) 3_665 . . . ?
I2 Ag1 I3 Ag3 -140.42(5) . . . . ?
I1 Ag1 I3 Ag3 -28.50(6) . . . . ?
I4 Ag1 I3 Pb2 -174.59(5) 3_665 . . . ?
I2 Ag1 I3 Pb2 -43.92(6) . . . . ?
I1 Ag1 I3 Pb2 68.00(5) . . . . ?
I6 Ag3 I3 Ag1 -161.70(4) . . . . ?
I3 Ag3 I3 Ag1 -36.51(8) 3_665 . . . ?
I3 Ag3 I3 Ag1 73.10(7) 2_655 . . . ?
I6 Ag3 I3 Pb2 89.27(3) . . . . ?
I3 Ag3 I3 Pb2 -145.53(6) 3_665 . . . ?
I3 Ag3 I3 Pb2 -35.92(7) 2_655 . . . ?
O2 Pb2 I3 Ag1 106.0(6) . . . . ?
N5 Pb2 I3 Ag1 123.9(3) . . . . ?
N6 Pb2 I3 Ag1 52.9(3) . . . . ?
N4 Pb2 I3 Ag1 -169.6(3) . . . . ?
I4 Pb2 I3 Ag1 -16.99(5) . . . . ?
O2 Pb2 I3 Ag3 -138.2(6) . . . . ?
N5 Pb2 I3 Ag3 -120.3(3) . . . . ?
N6 Pb2 I3 Ag3 168.6(3) . . . . ?
N4 Pb2 I3 Ag3 -53.8(3) . . . . ?
I4 Pb2 I3 Ag3 98.80(6) . . . . ?
I2 Ag2 I4 Ag1 126.31(7) . . . 2_655 ?
I5 Ag2 I4 Ag1 -99.25(7) . . . 2_655 ?
I1 Ag2 I4 Ag1 9.44(7) . . . 2_655 ?
I2 Ag2 I4 Pb2 47.15(7) . . . . ?
I5 Ag2 I4 Pb2 -178.42(4) . . . . ?
I1 Ag2 I4 Pb2 -69.72(7) . . . . ?
O2 Pb2 I4 Ag1 149.7(2) . . . 2_655 ?
N5 Pb2 I4 Ag1 -129.1(4) . . . 2_655 ?
N6 Pb2 I4 Ag1 -136.6(3) . . . 2_655 ?
N4 Pb2 I4 Ag1 52.9(6) . . . 2_655 ?
I3 Pb2 I4 Ag1 -56.76(4) . . . 2_655 ?
O2 Pb2 I4 Ag2 -137.4(2) . . . . ?
N5 Pb2 I4 Ag2 -56.1(4) . . . . ?
N6 Pb2 I4 Ag2 -63.6(3) . . . . ?
N4 Pb2 I4 Ag2 125.8(6) . . . . ?
I3 Pb2 I4 Ag2 16.21(5) . . . . ?
I2 Ag2 I5 Ag4 -89.36(7) . . . . ?
I4 Ag2 I5 Ag4 139.50(5) . . . . ?
I1 Ag2 I5 Ag4 27.87(6) . . . . ?
I2 Ag2 I5 Pb1 -17.09(5) . . . . ?
I4 Ag2 I5 Pb1 -148.23(5) . . . . ?
I1 Ag2 I5 Pb1 100.13(4) . . . . ?
I7 Ag4 I5 Ag2 162.04(4) . . . . ?
I5 Ag4 I5 Ag2 -72.06(7) 2_655 . . . ?
I5 Ag4 I5 Ag2 36.14(9) 3_665 . . . ?
I7 Ag4 I5 Pb1 93.20(2) . . . . ?
I5 Ag4 I5 Pb1 -140.90(7) 2_655 . . . ?
I5 Ag4 I5 Pb1 -32.70(7) 3_665 . . . ?
O1 Pb1 I5 Ag2 101.3(5) . . . . ?
N2 Pb1 I5 Ag2 -140.6(4) . . . . ?
N1 Pb1 I5 Ag2 -38.5(4) . . . . ?
N3 Pb1 I5 Ag2 169.7(3) . . . . ?
I2 Pb1 I5 Ag2 11.76(4) . . . . ?
O1 Pb1 I5 Ag4 -138.7(5) . . . . ?
N2 Pb1 I5 Ag4 -20.5(4) . . . . ?
N1 Pb1 I5 Ag4 81.6(4) . . . . ?
N3 Pb1 I5 Ag4 -70.2(3) . . . . ?
I2 Pb1 I5 Ag4 131.84(7) . . . . ?
O1 Pb1 N1 C1 90.0(10) . . . . ?
N2 Pb1 N1 C1 7.9(9) . . . . ?
N3 Pb1 N1 C1 20.4(12) . . . . ?
I2 Pb1 N1 C1 -168.2(10) . . . . ?
I5 Pb1 N1 C1 -115.7(9) . . . . ?
O1 Pb1 N2 C3 70.4(10) . . . . ?
N1 Pb1 N2 C3 149.9(10) . . . . ?
N3 Pb1 N2 C3 -21.3(10) . . . . ?
I2 Pb1 N2 C3 156.2(8) . . . . ?
I5 Pb1 N2 C3 -73.6(9) . . . . ?
O1 Pb1 N2 C2 -58.1(8) . . . . ?
N1 Pb1 N2 C2 21.5(8) . . . . ?
N3 Pb1 N2 C2 -149.7(9) . . . . ?
I2 Pb1 N2 C2 27.8(10) . . . . ?
I5 Pb1 N2 C2 158.0(7) . . . . ?
O1 Pb1 N3 C4 -88.5(10) . . . . ?
N2 Pb1 N3 C4 -10.1(9) . . . . ?
N1 Pb1 N3 C4 -22.7(12) . . . . ?
I2 Pb1 N3 C4 172.8(7) . . . . ?
I5 Pb1 N3 C4 129.0(10) . . . . ?
O2 Pb2 N4 C5 85.2(10) . . . . ?
N5 Pb2 N4 C5 5.7(9) . . . . ?
N6 Pb2 N4 C5 17.7(13) . . . . ?
I3 Pb2 N4 C5 -63.2(10) . . . . ?
I4 Pb2 N4 C5 -175.6(7) . . . . ?
O2 Pb2 N5 C6 -66.4(9) . . . . ?
N6 Pb2 N5 C6 -146.2(9) . . . . ?
N4 Pb2 N5 C6 25.1(9) . . . . ?
I3 Pb2 N5 C6 123.1(9) . . . . ?
I4 Pb2 N5 C6 -153.9(7) . . . . ?
O2 Pb2 N5 C7 58.9(9) . . . . ?
N6 Pb2 N5 C7 -20.9(9) . . . . ?
N4 Pb2 N5 C7 150.5(10) . . . . ?
I3 Pb2 N5 C7 -111.6(10) . . . . ?
I4 Pb2 N5 C7 -28.5(11) . . . . ?
O2 Pb2 N6 C8 -92.9(10) . . . . ?
N5 Pb2 N6 C8 -9.7(9) . . . . ?
N4 Pb2 N6 C8 -21.5(12) . . . . ?
I3 Pb2 N6 C8 61.5(9) . . . . ?
I4 Pb2 N6 C8 165.3(10) . . . . ?
Pb1 N1 C1 C2 -38.4(14) . . . . ?
N1 C1 C2 N2 61.4(15) . . . . ?
C3 N2 C2 C1 -178.5(13) . . . . ?
Pb1 N2 C2 C1 -52.8(13) . . . . ?
C2 N2 C3 C4 177.5(13) . . . . ?
Pb1 N2 C3 C4 52.9(16) . . . . ?
Pb1 N3 C4 C3 38.4(15) . . . . ?
N2 C3 C4 N3 -63.0(18) . . . . ?
Pb2 N4 C5 C6 -34.9(16) . . . . ?
C7 N5 C6 C5 -178.9(12) . . . . ?
Pb2 N5 C6 C5 -54.1(14) . . . . ?
N4 C5 C6 N5 58.7(17) . . . . ?
C6 N5 C7 C8 176.2(12) . . . . ?
Pb2 N5 C7 C8 50.0(13) . . . . ?
Pb2 N6 C8 C7 39.0(14) . . . . ?
N5 C7 C8 N6 -60.6(16) . . . . ?
N2 Pb1 O1 C9 -152.6(16) . . . . ?
N1 Pb1 O1 C9 135.0(16) . . . . ?
N3 Pb1 O1 C9 -83.4(15) . . . . ?
I2 Pb1 O1 C9 64.4(15) . . . . ?
I5 Pb1 O1 C9 -18.9(17) . . . . ?
N5 Pb2 O2 C10 152.8(17) . . . . ?
N6 Pb2 O2 C10 -135.3(17) . . . . ?
N4 Pb2 O2 C10 84.9(17) . . . . ?
I3 Pb2 O2 C10 170.0(16) . . . . ?
I4 Pb2 O2 C10 -66.0(17) . . . . ?
Pb1 O1 C9 O1 -171.3(18) . . . 2_665 ?
Pb1 O1 C9 O1 17(3) . . . 3_565 ?
Pb2 O2 C10 O2 170(2) . . . 2 ?
Pb2 O2 C10 O2 -12(3) . . . 3 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A I4 0.91 2.87 3.739(14) 160.1 3_665
N1 H1B I2 0.91 3.04 3.912(12) 160.8 2_665
N2 H2 I5 0.92 2.91 3.598(11) 132.7 3_665
N3 H3A I6 0.91 3.14 3.917(15) 145.1 4
N4 H4B I8 0.91 3.00 3.787(14) 146.5 .
N5 H5 I3 0.92 2.96 3.630(12) 130.7 .
N6 H6A I4 0.91 2.97 3.831(12) 159.4 2
N6 H6B I2 0.91 2.86 3.706(14) 155.5 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.230
_database_code_depnum_ccdc_archive 'CCDC 975571'
