# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# 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_morsali13

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 N12 O6 Pb2 S2'
_chemical_formula_sum            'C30 H28 N12 O6 Pb2 S2'
_chemical_formula_weight         1131.14

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'
S S 0.1246 0.1234 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8060(4)
_cell_length_b                   12.1582(6)
_cell_length_c                   20.5067(10)
_cell_angle_alpha                90.072(4)
_cell_angle_beta                 91.404(4)
_cell_angle_gamma                108.250(4)
_cell_volume                     1847.69(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296
_cell_measurement_reflns_used    20202
_cell_measurement_theta_min      1.76
_cell_measurement_theta_max      28.03

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    9.272
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.1153
_exptl_absorpt_correction_T_max  0.3907
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296
_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  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20202
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         26.50
_reflns_number_total             7593
_reflns_number_gt                6362
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement       X-AREA
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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 > 2σ(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)+(0.0375P)²] 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         7593
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.003
_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
C1 C 0.5810(7) 0.1971(5) 0.8992(3) 0.0509(14) Uani 1 1 d . . .
H1 H 0.4583 0.1873 0.9014 0.061 Uiso 1 1 calc R . .
C2 C 0.6408(7) 0.1025(5) 0.9117(3) 0.0488(13) Uani 1 1 d . . .
H2 H 0.5595 0.0316 0.9231 0.059 Uiso 1 1 calc R . .
C3 C 0.8236(6) 0.1151(4) 0.9071(3) 0.0381(10) Uani 1 1 d . . .
C4 C 0.9365(7) 0.2233(4) 0.8922(3) 0.0470(13) Uani 1 1 d . . .
H4 H 1.0600 0.2361 0.8896 0.056 Uiso 1 1 calc R . .
C5 C 0.8664(7) 0.3130(5) 0.8811(3) 0.0521(14) Uani 1 1 d . . .
H5 H 0.9453 0.3854 0.8709 0.063 Uiso 1 1 calc R . .
C6 C 0.8951(6) 0.0155(4) 0.9160(2) 0.0386(10) Uani 1 1 d . . .
C7 C 0.7722(8) -0.1008(5) 0.9322(4) 0.0635(18) Uani 1 1 d . . .
H7A H 0.8408 -0.1460 0.9516 0.095 Uiso 1 1 calc R . .
H7B H 0.7119 -0.1387 0.8931 0.095 Uiso 1 1 calc R . .
H7C H 0.6845 -0.0930 0.9623 0.095 Uiso 1 1 calc R . .
C8 C 0.1582(13) 0.9615(7) 0.7931(3) 0.085(3) Uani 1 1 d . . .
H8A H 0.1033 1.0214 0.7979 0.128 Uiso 1 1 calc R . .
H8B H 0.0813 0.9001 0.7663 0.128 Uiso 1 1 calc R . .
H8C H 0.2729 0.9927 0.7729 0.128 Uiso 1 1 calc R . .
C9 C 0.1853(7) 0.9149(4) 0.8592(2) 0.0410(11) Uani 1 1 d . . .
C10 C 0.2713(6) 0.8212(4) 0.8636(2) 0.0354(10) Uani 1 1 d . . .
C11 C 0.2725(6) 0.7614(4) 0.9206(2) 0.0363(10) Uani 1 1 d . . .
H11 H 0.2222 0.7803 0.9580 0.044 Uiso 1 1 calc R . .
C12 C 0.3487(6) 0.6740(4) 0.9217(2) 0.0401(11) Uani 1 1 d . . .
H12 H 0.3457 0.6334 0.9603 0.048 Uiso 1 1 calc R . .
C13 C 0.4275(8) 0.7022(5) 0.8159(3) 0.0550(14) Uani 1 1 d . . .
H13 H 0.4820 0.6832 0.7796 0.066 Uiso 1 1 calc R . .
C14 C 0.3503(9) 0.7903(5) 0.8106(3) 0.0539(14) Uani 1 1 d . . .
H14 H 0.3522 0.8283 0.7712 0.065 Uiso 1 1 calc R . .
C15 C 0.7083(6) 0.5994(4) 1.0131(2) 0.0360(10) Uani 1 1 d . . .
C16 C 0.6332(7) 0.2833(5) 0.6766(3) 0.0500(13) Uani 1 1 d . . .
H16 H 0.6681 0.3086 0.7191 0.060 Uiso 1 1 calc R . .
C17 C 0.4753(7) 0.1913(5) 0.6666(3) 0.0450(12) Uani 1 1 d . . .
H17 H 0.4059 0.1570 0.7018 0.054 Uiso 1 1 calc R . .
C18 C 0.4225(6) 0.1514(4) 0.6034(2) 0.0380(10) Uani 1 1 d . . .
C19 C 0.5298(6) 0.2095(5) 0.5532(3) 0.0496(13) Uani 1 1 d . . .
H19 H 0.4984 0.1871 0.5100 0.059 Uiso 1 1 calc R . .
C20 C 0.6824(7) 0.3000(6) 0.5680(3) 0.0563(15) Uani 1 1 d . . .
H20 H 0.7521 0.3381 0.5337 0.068 Uiso 1 1 calc R . .
C21 C 0.2558(6) 0.0531(4) 0.5901(2) 0.0369(10) Uani 1 1 d . . .
C22 C 0.2230(7) -0.0012(6) 0.5236(3) 0.0585(15) Uani 1 1 d . . .
H22A H 0.1302 -0.0748 0.5254 0.088 Uiso 1 1 calc R . .
H22B H 0.3322 -0.0121 0.5087 0.088 Uiso 1 1 calc R . .
H22C H 0.1854 0.0485 0.4940 0.088 Uiso 1 1 calc R . .
C23 C 1.8414(8) 1.0563(6) 0.6719(4) 0.076(2) Uani 1 1 d . . .
H23A H 1.9540 1.0968 0.6935 0.114 Uiso 1 1 calc R . .
H23B H 1.7458 1.0415 0.7024 0.114 Uiso 1 1 calc R . .
H23C H 1.8186 1.1027 0.6369 0.114 Uiso 1 1 calc R . .
C24 C 1.8504(6) 0.9442(4) 0.6450(2) 0.0400(10) Uani 1 1 d . . .
C25 C 1.6822(6) 0.8441(4) 0.6377(2) 0.0361(10) Uani 1 1 d . . .
C26 C 1.5130(6) 0.8594(5) 0.6375(3) 0.0425(11) Uani 1 1 d . . .
H26 H 1.5027 0.9331 0.6422 0.051 Uiso 1 1 calc R . .
C27 C 1.3610(6) 0.7649(5) 0.6304(3) 0.0435(11) Uani 1 1 d . . .
H27 H 1.2491 0.7770 0.6295 0.052 Uiso 1 1 calc R . .
C28 C 1.5307(7) 0.6424(5) 0.6247(3) 0.0533(14) Uani 1 1 d . . .
H28 H 1.5375 0.5677 0.6206 0.064 Uiso 1 1 calc R . .
C29 C 1.6875(6) 0.7328(5) 0.6303(3) 0.0448(12) Uani 1 1 d . . .
H29 H 1.7980 0.7189 0.6291 0.054 Uiso 1 1 calc R . .
C30 C 0.8988(7) 0.6094(5) 0.5146(3) 0.0482(12) Uani 1 1 d . . .
N1 N 0.6920(6) 0.3008(4) 0.8843(2) 0.0487(11) Uani 1 1 d . . .
N2 N 1.0635(5) 0.0387(4) 0.9066(2) 0.0419(9) Uani 1 1 d . . .
N3 N 0.1359(5) 0.9483(4) 0.9121(2) 0.0410(9) Uani 1 1 d . . .
N4 N 0.4268(6) 0.6439(4) 0.8705(2) 0.0431(9) Uani 1 1 d . . .
N5 N 0.6139(6) 0.6038(4) 1.0551(2) 0.0514(11) Uani 1 1 d . . .
N6 N 0.2541(7) 0.3481(4) 0.7536(2) 0.0541(12) Uani 1 1 d . . .
N7 N 0.7363(6) 0.3365(4) 0.6284(2) 0.0528(12) Uani 1 1 d . . .
N8 N 0.1504(5) 0.0220(4) 0.6377(2) 0.0432(10) Uani 1 1 d . . .
N9 N 1.9956(5) 0.9285(4) 0.6266(2) 0.0432(10) Uani 1 1 d . . .
N10 N 1.3658(5) 0.6573(4) 0.6249(2) 0.0467(10) Uani 1 1 d . . .
N11 N 0.9573(8) 0.5794(5) 0.5608(2) 0.0623(14) Uani 1 1 d . . .
N12 N 0.9099(6) 0.6169(4) 0.7559(2) 0.0502(11) Uani 1 1 d . . .
O1 O 0.3218(6) 0.2983(4) 0.7952(2) 0.0671(12) Uani 1 1 d . . .
O2 O 0.1137(8) 0.2964(4) 0.7239(3) 0.097(2) Uani 1 1 d . . .
O3 O 0.3320(7) 0.4516(4) 0.7419(3) 0.0924(19) Uani 1 1 d . . .
O4 O 1.0151(6) 0.6645(4) 0.7127(2) 0.0658(12) Uani 1 1 d . . .
O5 O 0.8381(7) 0.6733(4) 0.7904(3) 0.0796(14) Uani 1 1 d . . .
O6 O 0.8783(8) 0.5116(4) 0.7654(3) 0.0869(16) Uani 1 1 d . . .
S1 S 0.84388(17) 0.59592(14) 0.95477(7) 0.0538(3) Uani 1 1 d . . .
S2 S 0.8193(3) 0.65568(19) 0.44915(9) 0.0769(6) Uani 1 1 d . . .
Pb1 Pb 0.58202(2) 0.479064(14) 0.854759(8) 0.03377(6) Uani 1 1 d . . .
Pb2 Pb 1.06833(2) 0.481515(15) 0.651452(8) 0.03673(6) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.329(7) . ?
C1 C2 1.392(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.393(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(7) . ?
C3 C6 1.494(6) . ?
C4 C5 1.382(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.326(7) . ?
C5 H5 0.9300 . ?
C6 N2 1.275(6) . ?
C6 C7 1.482(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.506(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N3 1.269(7) . ?
C9 C10 1.494(6) . ?
C10 C14 1.370(7) . ?
C10 C11 1.380(6) . ?
C11 C12 1.370(6) . ?
C11 H11 0.9300 . ?
C12 N4 1.334(7) . ?
C12 H12 0.9300 . ?
C13 N4 1.324(7) . ?
C13 C14 1.387(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N5 1.159(6) . ?
C15 S1 1.625(5) . ?
C16 N7 1.325(7) . ?
C16 C17 1.391(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(7) . ?
C18 C21 1.485(6) . ?
C19 C20 1.372(8) . ?
C19 H19 0.9300 . ?
C20 N7 1.330(7) . ?
C20 H20 0.9300 . ?
C21 N8 1.272(6) . ?
C21 C22 1.495(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.491(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N9 1.273(6) . ?
C24 C25 1.489(6) . ?
C25 C29 1.376(7) . ?
C25 C26 1.390(6) . ?
C26 C27 1.373(7) . ?
C26 H26 0.9300 . ?
C27 N10 1.324(7) . ?
C27 H27 0.9300 . ?
C28 N10 1.355(7) . ?
C28 C29 1.367(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 N11 1.149(7) . ?
C30 S2 1.638(6) . ?
N1 Pb1 2.635(4) . ?
N2 N3 1.388(5) 1_645 ?
N3 N2 1.388(5) 1_465 ?
N4 Pb1 2.670(4) . ?
N5 Pb1 2.440(4) 2_667 ?
N6 O2 1.226(6) . ?
N6 O3 1.240(6) . ?
N6 O1 1.246(6) . ?
N7 Pb2 2.669(4) . ?
N8 N9 1.389(5) 1_345 ?
N9 N8 1.389(5) 1_765 ?
N10 Pb2 2.686(4) . ?
N11 Pb2 2.490(5) . ?
N12 O4 1.238(6) . ?
N12 O6 1.242(6) . ?
N12 O5 1.243(6) . ?
O1 Pb1 2.743(5) . ?
O4 Pb2 2.701(5) . ?
S1 Pb1 2.8933(15) . ?
S2 Pb2 2.9671(19) 2_766 ?
Pb1 N5 2.440(5) 2_667 ?
Pb2 S2 2.9671(19) 2_766 ?

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
N1 C1 C2 122.7(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.3(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 117.1(4) . . ?
C4 C3 C6 120.9(4) . . ?
C2 C3 C6 122.0(4) . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 123.1(5) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N2 C6 C7 124.6(4) . . ?
N2 C6 C3 114.9(4) . . ?
C7 C6 C3 120.5(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 117.1(4) . . ?
N3 C9 C8 124.1(4) . . ?
C10 C9 C8 118.8(5) . . ?
C14 C10 C11 117.4(4) . . ?
C14 C10 C9 121.2(4) . . ?
C11 C10 C9 121.5(4) . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N4 C12 C11 123.7(4) . . ?
N4 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
N4 C13 C14 122.8(5) . . ?
N4 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C10 C14 C13 119.9(5) . . ?
C10 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N5 C15 S1 178.7(5) . . ?
N7 C16 C17 123.2(5) . . ?
N7 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C16 C17 C18 119.1(5) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 117.2(5) . . ?
C19 C18 C21 121.6(5) . . ?
C17 C18 C21 121.2(4) . . ?
C20 C19 C18 119.4(5) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
N7 C20 C19 123.7(5) . . ?
N7 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
N8 C21 C18 115.8(5) . . ?
N8 C21 C22 125.1(4) . . ?
C18 C21 C22 119.1(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N9 C24 C25 116.8(5) . . ?
N9 C24 C23 123.6(5) . . ?
C25 C24 C23 119.6(5) . . ?
C29 C25 C26 117.1(4) . . ?
C29 C25 C24 121.5(4) . . ?
C26 C25 C24 121.4(5) . . ?
C27 C26 C25 119.6(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N10 C27 C26 123.3(5) . . ?
N10 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
N10 C28 C29 122.6(5) . . ?
N10 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C25 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
C25 C29 H29 119.9 . . ?
N11 C30 S2 178.4(6) . . ?
C5 N1 C1 117.8(4) . . ?
C5 N1 Pb1 118.6(3) . . ?
C1 N1 Pb1 123.5(3) . . ?
C6 N2 N3 117.3(4) . 1_645 ?
C9 N3 N2 115.5(4) . 1_465 ?
C13 N4 C12 117.0(4) . . ?
C13 N4 Pb1 111.3(3) . . ?
C12 N4 Pb1 131.6(3) . . ?
C15 N5 Pb1 153.3(4) . 2_667 ?
O2 N6 O3 119.8(5) . . ?
O2 N6 O1 121.2(5) . . ?
O3 N6 O1 119.0(5) . . ?
C16 N7 C20 117.4(5) . . ?
C16 N7 Pb2 121.5(4) . . ?
C20 N7 Pb2 120.1(3) . . ?
C21 N8 N9 116.6(4) . 1_345 ?
C24 N9 N8 114.7(5) . 1_765 ?
C27 N10 C28 117.1(4) . . ?
C27 N10 Pb2 118.8(3) . . ?
C28 N10 Pb2 121.3(4) . . ?
C30 N11 Pb2 170.2(5) . . ?
O4 N12 O6 119.3(5) . . ?
O4 N12 O5 120.9(5) . . ?
O6 N12 O5 119.8(5) . . ?
N6 O1 Pb1 102.6(3) . . ?
N12 O4 Pb2 102.0(4) . . ?
C15 S1 Pb1 99.59(17) . . ?
C30 S2 Pb2 99.5(2) . 2_766 ?
N5 Pb1 N1 79.15(16) 2_667 . ?
N5 Pb1 N4 80.54(15) 2_667 . ?
N1 Pb1 N4 158.38(15) . . ?
N5 Pb1 O1 77.77(15) 2_667 . ?
N1 Pb1 O1 77.64(14) . . ?
N4 Pb1 O1 105.15(14) . . ?
N5 Pb1 S1 85.58(12) 2_667 . ?
N1 Pb1 S1 83.58(11) . . ?
N4 Pb1 S1 87.57(10) . . ?
O1 Pb1 S1 156.87(9) . . ?
N11 Pb2 N7 78.00(17) . . ?
N11 Pb2 N10 78.26(17) . . ?
N7 Pb2 N10 155.43(15) . . ?
N11 Pb2 O4 77.62(16) . . ?
N7 Pb2 O4 104.33(15) . . ?
N10 Pb2 O4 76.55(13) . . ?
N11 Pb2 S2 87.62(13) . 2_766 ?
N7 Pb2 S2 85.32(12) . 2_766 ?
N10 Pb2 S2 87.45(11) . 2_766 ?
O4 Pb2 S2 160.04(10) . 2_766 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.6(10) . . . . ?
C1 C2 C3 C4 2.1(9) . . . . ?
C1 C2 C3 C6 -176.3(5) . . . . ?
C2 C3 C4 C5 -1.5(9) . . . . ?
C6 C3 C4 C5 176.9(5) . . . . ?
C3 C4 C5 N1 0.3(10) . . . . ?
C4 C3 C6 N2 -2.2(8) . . . . ?
C2 C3 C6 N2 176.1(5) . . . . ?
C4 C3 C6 C7 179.9(6) . . . . ?
C2 C3 C6 C7 -1.8(8) . . . . ?
N3 C9 C10 C14 -171.2(5) . . . . ?
C8 C9 C10 C14 10.3(8) . . . . ?
N3 C9 C10 C11 9.6(7) . . . . ?
C8 C9 C10 C11 -168.9(6) . . . . ?
C14 C10 C11 C12 -1.0(8) . . . . ?
C9 C10 C11 C12 178.2(5) . . . . ?
C10 C11 C12 N4 1.5(8) . . . . ?
C11 C10 C14 C13 -0.1(9) . . . . ?
C9 C10 C14 C13 -179.3(6) . . . . ?
N4 C13 C14 C10 0.9(10) . . . . ?
N7 C16 C17 C18 0.8(9) . . . . ?
C16 C17 C18 C19 -2.1(8) . . . . ?
C16 C17 C18 C21 179.6(5) . . . . ?
C17 C18 C19 C20 1.5(8) . . . . ?
C21 C18 C19 C20 179.9(5) . . . . ?
C18 C19 C20 N7 0.4(10) . . . . ?
C19 C18 C21 N8 -166.4(5) . . . . ?
C17 C18 C21 N8 11.8(7) . . . . ?
C19 C18 C21 C22 13.3(7) . . . . ?
C17 C18 C21 C22 -168.5(5) . . . . ?
N9 C24 C25 C29 18.9(7) . . . . ?
C23 C24 C25 C29 -162.2(6) . . . . ?
N9 C24 C25 C26 -160.7(5) . . . . ?
C23 C24 C25 C26 18.2(8) . . . . ?
C29 C25 C26 C27 0.3(7) . . . . ?
C24 C25 C26 C27 179.8(5) . . . . ?
C25 C26 C27 N10 1.4(8) . . . . ?
N10 C28 C29 C25 1.2(9) . . . . ?
C26 C25 C29 C28 -1.5(8) . . . . ?
C24 C25 C29 C28 178.9(5) . . . . ?
C4 C5 N1 C1 0.3(10) . . . . ?
C4 C5 N1 Pb1 -176.5(5) . . . . ?
C2 C1 N1 C5 0.3(9) . . . . ?
C2 C1 N1 Pb1 177.0(5) . . . . ?
C7 C6 N2 N3 -0.1(8) . . . 1_645 ?
C3 C6 N2 N3 -177.9(4) . . . 1_645 ?
C10 C9 N3 N2 177.4(4) . . . 1_465 ?
C8 C9 N3 N2 -4.2(8) . . . 1_465 ?
C14 C13 N4 C12 -0.5(9) . . . . ?
C14 C13 N4 Pb1 178.1(5) . . . . ?
C11 C12 N4 C13 -0.8(8) . . . . ?
C11 C12 N4 Pb1 -179.0(4) . . . . ?
S1 C15 N5 Pb1 -133(22) . . . 2_667 ?
C17 C16 N7 C20 1.1(9) . . . . ?
C17 C16 N7 Pb2 -167.3(4) . . . . ?
C19 C20 N7 C16 -1.7(10) . . . . ?
C19 C20 N7 Pb2 166.8(5) . . . . ?
C18 C21 N8 N9 -178.7(4) . . . 1_345 ?
C22 C21 N8 N9 1.6(8) . . . 1_345 ?
C25 C24 N9 N8 -176.6(4) . . . 1_765 ?
C23 C24 N9 N8 4.6(8) . . . 1_765 ?
C26 C27 N10 C28 -1.6(8) . . . . ?
C26 C27 N10 Pb2 159.7(4) . . . . ?
C29 C28 N10 C27 0.3(9) . . . . ?
C29 C28 N10 Pb2 -160.5(5) . . . . ?
S2 C30 N11 Pb2 -152(18) . . . . ?
O2 N6 O1 Pb1 -168.6(6) . . . . ?
O3 N6 O1 Pb1 12.0(7) . . . . ?
O6 N12 O4 Pb2 9.1(6) . . . . ?
O5 N12 O4 Pb2 -172.1(5) . . . . ?
N5 C15 S1 Pb1 -149(22) . . . . ?
N11 C30 S2 Pb2 114(20) . . . 2_766 ?
C5 N1 Pb1 N5 -142.4(5) . . . 2_667 ?
C1 N1 Pb1 N5 41.0(5) . . . 2_667 ?
C5 N1 Pb1 N4 -122.1(5) . . . . ?
C1 N1 Pb1 N4 61.3(7) . . . . ?
C5 N1 Pb1 O1 137.9(5) . . . . ?
C1 N1 Pb1 O1 -38.7(5) . . . . ?
C5 N1 Pb1 S1 -55.6(4) . . . . ?
C1 N1 Pb1 S1 127.7(5) . . . . ?
C13 N4 Pb1 N5 -154.9(4) . . . 2_667 ?
C12 N4 Pb1 N5 23.4(5) . . . 2_667 ?
C13 N4 Pb1 N1 -175.1(4) . . . . ?
C12 N4 Pb1 N1 3.2(7) . . . . ?
C13 N4 Pb1 O1 -80.4(4) . . . . ?
C12 N4 Pb1 O1 97.9(5) . . . . ?
C13 N4 Pb1 S1 119.2(4) . . . . ?
C12 N4 Pb1 S1 -62.5(5) . . . . ?
N6 O1 Pb1 N5 119.0(4) . . . 2_667 ?
N6 O1 Pb1 N1 -159.6(4) . . . . ?
N6 O1 Pb1 N4 42.5(4) . . . . ?
N6 O1 Pb1 S1 164.0(3) . . . . ?
C15 S1 Pb1 N5 -25.5(2) . . . 2_667 ?
C15 S1 Pb1 N1 -105.1(2) . . . . ?
C15 S1 Pb1 N4 55.1(2) . . . . ?
C15 S1 Pb1 O1 -69.3(3) . . . . ?
C30 N11 Pb2 N7 -49(3) . . . . ?
C30 N11 Pb2 N10 125(3) . . . . ?
C30 N11 Pb2 O4 -157(3) . . . . ?
C30 N11 Pb2 S2 37(3) . . . 2_766 ?
C16 N7 Pb2 N11 -141.7(5) . . . . ?
C20 N7 Pb2 N11 50.3(5) . . . . ?
C16 N7 Pb2 N10 -156.9(4) . . . . ?
C20 N7 Pb2 N10 35.0(7) . . . . ?
C16 N7 Pb2 O4 -68.0(5) . . . . ?
C20 N7 Pb2 O4 124.0(5) . . . . ?
C16 N7 Pb2 S2 129.7(5) . . . 2_766 ?
C20 N7 Pb2 S2 -38.3(5) . . . 2_766 ?
C27 N10 Pb2 N11 59.8(4) . . . . ?
C28 N10 Pb2 N11 -139.7(5) . . . . ?
C27 N10 Pb2 N7 75.0(6) . . . . ?
C28 N10 Pb2 N7 -124.5(5) . . . . ?
C27 N10 Pb2 O4 -20.1(4) . . . . ?
C28 N10 Pb2 O4 140.4(5) . . . . ?
C27 N10 Pb2 S2 147.9(4) . . . 2_766 ?
C28 N10 Pb2 S2 -51.6(4) . . . 2_766 ?
N12 O4 Pb2 N11 123.7(4) . . . . ?
N12 O4 Pb2 N7 49.7(4) . . . . ?
N12 O4 Pb2 N10 -155.6(4) . . . . ?
N12 O4 Pb2 S2 166.8(2) . . . 2_766 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.955
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.126
_database_code_depnum_ccdc_archive 'CCDC 952822'
#######################################################################
#
#                 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_morsali14

# start Validation Reply Form
_vrf_PLAT602_I                   
;
PROBLEM: Potential Solvent Accessible Void in Structure 953.2 Ang^3 
RESPONSE: 
The unit cell has an accessible solvent volume of 953.2 Ang^3 which are
occupied by  severely disordered methanol molecules. Therefore, these molecules
were eliminated from the refinement of the structure by means of the SQUEEZE
subroutine of PLATON (Spek, 2003) and the hkl intensities were modififed
accordingly. Spek, A. L. (2003). J. Appl. Cryst. 36, 7--13.

;
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 N12 Pb2 S4'
_chemical_formula_sum            'C32 H28 N12 Pb2 S4'
_chemical_formula_weight         1123.28

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'
S S 0.1246 0.1234 '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'

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                   16.3972(5)
_cell_length_b                   14.1233(3)
_cell_length_c                   20.3576(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.200(2)
_cell_angle_gamma                90.00
_cell_volume                     4452.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296
_cell_measurement_reflns_used    3315
_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      28.02

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128
_exptl_absorpt_coefficient_mu    7.776
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.0802
_exptl_absorpt_correction_T_max  0.3633
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296
_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  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33115
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         26.50
_reflns_number_total             9221
_reflns_number_gt                7222
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement       X-AREA
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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 > 2σ(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)+(0.0416P)²+14.5400P] 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         9221
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_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
C1 C 0.5832(7) 0.4125(8) 0.4531(5) 0.055(2) Uani 1 1 d . . .
C2 C 0.3982(7) 0.2657(7) 0.6016(5) 0.053(2) Uani 1 1 d . . .
C3 C 0.6467(6) 0.2231(8) 0.6563(5) 0.054(2) Uani 1 1 d . . .
H3 H 0.5969 0.2189 0.6686 0.065 Uiso 1 1 calc R . .
C4 C 0.7247(6) 0.2356(7) 0.7089(5) 0.048(2) Uani 1 1 d . . .
H4 H 0.7272 0.2417 0.7550 0.058 Uiso 1 1 calc R . .
C5 C 0.7992(5) 0.2390(7) 0.6908(4) 0.044(2) Uani 1 1 d . . .
C6 C 0.7918(6) 0.2323(8) 0.6218(5) 0.054(2) Uani 1 1 d . . .
H6 H 0.8404 0.2346 0.6079 0.064 Uiso 1 1 calc R . .
C7 C 0.7096(6) 0.2219(8) 0.5730(5) 0.059(3) Uani 1 1 d . . .
H7 H 0.7045 0.2184 0.5262 0.071 Uiso 1 1 calc R . .
C8 C 0.8872(6) 0.2480(8) 0.7454(4) 0.050(2) Uani 1 1 d . . .
C9 C 0.8939(8) 0.2681(12) 0.8173(5) 0.089(5) Uani 1 1 d . . .
H9A H 0.8679 0.2175 0.8349 0.133 Uiso 1 1 calc R . .
H9B H 0.8646 0.3263 0.8192 0.133 Uiso 1 1 calc R . .
H9C H 0.9537 0.2737 0.8451 0.133 Uiso 1 1 calc R . .
C10 C 0.3344(6) 0.2585(8) 0.3374(5) 0.058(3) Uani 1 1 d . . .
H10 H 0.3835 0.2630 0.3243 0.069 Uiso 1 1 calc R . .
C11 C 0.2555(6) 0.2611(9) 0.2861(5) 0.064(3) Uani 1 1 d . . .
H11 H 0.2516 0.2653 0.2396 0.077 Uiso 1 1 calc R . .
C12 C 0.1813(6) 0.2573(7) 0.3050(4) 0.048(2) Uani 1 1 d . . .
C13 C 0.1920(6) 0.2511(9) 0.3743(5) 0.060(3) Uani 1 1 d . . .
H13 H 0.1440 0.2495 0.3891 0.072 Uiso 1 1 calc R . .
C14 C 0.2735(6) 0.2473(9) 0.4219(5) 0.061(3) Uani 1 1 d . . .
H14 H 0.2793 0.2427 0.4688 0.073 Uiso 1 1 calc R . .
C15 C 0.0945(6) 0.2604(8) 0.2508(5) 0.060(3) Uani 1 1 d . . .
C16 C 0.0862(8) 0.2617(13) 0.1766(5) 0.094(5) Uani 1 1 d . . .
H16A H 0.0435 0.2162 0.1520 0.141 Uiso 1 1 calc R . .
H16B H 0.1407 0.2460 0.1715 0.141 Uiso 1 1 calc R . .
H16C H 0.0688 0.3237 0.1579 0.141 Uiso 1 1 calc R . .
N1 N 0.5402(7) 0.3556(7) 0.4670(5) 0.072(3) Uani 1 1 d . . .
N2 N 0.4459(6) 0.2598(7) 0.5709(4) 0.061(2) Uani 1 1 d . . .
N3 N 0.6387(4) 0.2167(6) 0.5899(4) 0.050(2) Uani 1 1 d . . .
N4 N 0.3451(5) 0.2499(7) 0.4043(4) 0.056(2) Uani 1 1 d . . .
N5 N 0.9509(5) 0.2348(8) 0.7222(4) 0.063(2) Uani 1 1 d . . .
N6 N 0.0317(5) 0.2601(8) 0.2752(4) 0.065(3) Uani 1 1 d . . .
S1 S 0.6406(2) 0.4954(2) 0.43512(15) 0.0724(8) Uani 1 1 d . . .
S2 S 0.3317(3) 0.2784(3) 0.6440(2) 0.1038(14) Uani 1 1 d . . .
Pb1 Pb 0.49872(2) 0.19700(3) 0.485920(17) 0.04394(10) Uani 1 1 d . . .
C17 C 0.4424(6) 0.4792(7) 0.0925(5) 0.051(2) Uani 1 1 d . . .
C18 C 0.5612(7) 0.2880(7) 0.3077(6) 0.058(3) Uani 1 1 d . . .
C19 C 0.7669(7) 0.5010(9) 0.3001(6) 0.066(3) Uani 1 1 d . . .
H19 H 0.7641 0.4973 0.3449 0.079 Uiso 1 1 calc R . .
C20 C 0.8467(6) 0.4989(9) 0.2916(5) 0.063(3) Uani 1 1 d . . .
H20 H 0.8962 0.4933 0.3303 0.075 Uiso 1 1 calc R . .
C21 C 0.8538(6) 0.5048(7) 0.2266(5) 0.052(2) Uani 1 1 d . . .
C22 C 0.7779(6) 0.5112(8) 0.1707(5) 0.054(2) Uani 1 1 d . . .
H22 H 0.7789 0.5149 0.1253 0.065 Uiso 1 1 calc R . .
C23 C 0.7003(6) 0.5118(8) 0.1844(5) 0.055(2) Uani 1 1 d . . .
H23 H 0.6496 0.5150 0.1466 0.066 Uiso 1 1 calc R . .
C24 C 0.9395(6) 0.5044(8) 0.2163(5) 0.056(3) Uani 1 1 d . . .
C25 C 0.9451(7) 0.5034(10) 0.1441(5) 0.077(4) Uani 1 1 d . . .
H25A H 1.0030 0.4886 0.1463 0.116 Uiso 1 1 calc R . .
H25B H 0.9294 0.5646 0.1231 0.116 Uiso 1 1 calc R . .
H25C H 0.9063 0.4565 0.1166 0.116 Uiso 1 1 calc R . .
C26 C 0.3243(7) 0.4993(9) 0.2368(6) 0.069(3) Uani 1 1 d . . .
H26 H 0.3285 0.4910 0.1927 0.083 Uiso 1 1 calc R . .
C27 C 0.2435(6) 0.4978(9) 0.2433(6) 0.066(3) Uani 1 1 d . . .
H27 H 0.1948 0.4898 0.2043 0.079 Uiso 1 1 calc R . .
C28 C 0.2351(5) 0.5082(7) 0.3080(5) 0.045(2) Uani 1 1 d . . .
C29 C 0.3109(6) 0.5220(8) 0.3629(5) 0.058(3) Uani 1 1 d . . .
H29 H 0.3089 0.5294 0.4078 0.070 Uiso 1 1 calc R . .
C30 C 0.3874(6) 0.5246(9) 0.3518(6) 0.062(3) Uani 1 1 d . . .
H30 H 0.4367 0.5361 0.3897 0.074 Uiso 1 1 calc R . .
C31 C 0.1483(6) 0.5087(7) 0.3173(5) 0.050(2) Uani 1 1 d . . .
C32 C 0.1418(7) 0.5119(12) 0.3866(6) 0.087(4) Uani 1 1 d . . .
H32A H 0.1206 0.5728 0.3943 0.130 Uiso 1 1 calc R . .
H32B H 0.1978 0.5015 0.4204 0.130 Uiso 1 1 calc R . .
H32C H 0.1028 0.4636 0.3911 0.130 Uiso 1 1 calc R . .
N7 N 0.4881(6) 0.4782(7) 0.1492(5) 0.070(3) Uani 1 1 d . . .
N8 N 0.5538(8) 0.3609(8) 0.2847(5) 0.082(3) Uani 1 1 d . . .
N9 N 0.6934(5) 0.5083(6) 0.2468(4) 0.055(2) Uani 1 1 d . . .
N10 N 0.3967(5) 0.5118(7) 0.2897(5) 0.058(2) Uani 1 1 d . . .
N11 N 1.0045(5) 0.5066(7) 0.2724(5) 0.064(2) Uani 1 1 d . . .
N12 N 0.0834(5) 0.5066(7) 0.2607(4) 0.063(2) Uani 1 1 d . . .
S3 S 0.3801(2) 0.4818(2) 0.01203(15) 0.0733(8) Uani 1 1 d . . .
S4 S 0.5706(3) 0.1844(2) 0.34176(18) 0.0862(10) Uani 1 1 d . . .
Pb2 Pb 0.54682(2) 0.53118(3) 0.273325(17) 0.04414(10) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.165(14) . ?
C1 S1 1.617(12) . ?
C2 N2 1.154(12) . ?
C2 S2 1.609(11) . ?
C3 N3 1.319(11) . ?
C3 C4 1.383(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(12) . ?
C5 C8 1.509(11) . ?
C6 C7 1.394(12) . ?
C6 H6 0.9300 . ?
C7 N3 1.318(12) . ?
C7 H7 0.9300 . ?
C8 N5 1.293(12) . ?
C8 C9 1.459(13) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N4 1.319(12) . ?
C10 C11 1.370(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(12) . ?
C12 C15 1.488(12) . ?
C13 C14 1.370(13) . ?
C13 H13 0.9300 . ?
C14 N4 1.337(12) . ?
C14 H14 0.9300 . ?
C15 N6 1.282(13) . ?
C15 C16 1.471(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N1 Pb1 2.408(11) . ?
N2 Pb1 2.348(8) . ?
N3 Pb1 2.574(7) . ?
N4 Pb1 2.629(8) . ?
N5 N6 1.408(10) 4_666 ?
N6 N5 1.408(10) 4_465 ?
C17 N7 1.151(12) . ?
C17 S3 1.622(10) . ?
C18 N8 1.122(14) . ?
C18 S4 1.604(11) . ?
C19 N9 1.334(13) . ?
C19 C20 1.375(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.368(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(13) . ?
C21 C24 1.487(12) . ?
C22 C23 1.389(13) . ?
C22 H22 0.9300 . ?
C23 N9 1.314(12) . ?
C23 H23 0.9300 . ?
C24 N11 1.281(12) . ?
C24 C25 1.504(14) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N10 1.327(13) . ?
C26 C27 1.375(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(13) . ?
C28 C31 1.497(11) . ?
C29 C30 1.346(14) . ?
C29 H29 0.9300 . ?
C30 N10 1.335(13) . ?
C30 H30 0.9300 . ?
C31 N12 1.286(12) . ?
C31 C32 1.450(14) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N7 Pb2 2.504(9) . ?
N8 Pb2 2.415(11) . ?
N9 Pb2 2.650(8) . ?
N10 Pb2 2.606(8) . ?
N11 N12 1.391(10) 1_655 ?
N12 N11 1.391(10) 1_455 ?

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
N1 C1 S1 177.3(11) . . ?
N2 C2 S2 177.8(11) . . ?
N3 C3 C4 123.8(9) . . ?
N3 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C3 C4 C5 118.1(8) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C6 C5 C4 118.6(8) . . ?
C6 C5 C8 120.1(8) . . ?
C4 C5 C8 121.3(8) . . ?
C5 C6 C7 118.4(8) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
N3 C7 C6 123.4(8) . . ?
N3 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
N5 C8 C9 126.2(9) . . ?
N5 C8 C5 114.2(8) . . ?
C9 C8 C5 119.6(9) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C11 124.1(9) . . ?
N4 C10 H10 117.9 . . ?
C11 C10 H10 117.9 . . ?
C10 C11 C12 118.7(9) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 117.5(8) . . ?
C13 C12 C15 122.2(9) . . ?
C11 C12 C15 120.3(8) . . ?
C12 C13 C14 119.8(9) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
N4 C14 C13 123.2(9) . . ?
N4 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
N6 C15 C16 125.7(9) . . ?
N6 C15 C12 114.0(8) . . ?
C16 C15 C12 120.3(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 N1 Pb1 155.0(9) . . ?
C2 N2 Pb1 155.0(9) . . ?
C7 N3 C3 117.7(7) . . ?
C7 N3 Pb1 114.6(6) . . ?
C3 N3 Pb1 127.7(6) . . ?
C10 N4 C14 116.7(8) . . ?
C10 N4 Pb1 116.9(6) . . ?
C14 N4 Pb1 124.5(6) . . ?
C8 N5 N6 112.5(8) . 4_666 ?
C15 N6 N5 112.1(8) . 4_465 ?
N2 Pb1 N1 87.6(3) . . ?
N2 Pb1 N3 78.4(3) . . ?
N1 Pb1 N3 79.0(3) . . ?
N2 Pb1 N4 81.3(3) . . ?
N1 Pb1 N4 84.1(3) . . ?
N3 Pb1 N4 154.0(3) . . ?
N7 C17 S3 178.4(10) . . ?
N8 C18 S4 178.8(10) . . ?
N9 C19 C20 122.8(10) . . ?
N9 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C21 C20 C19 120.5(10) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 117.3(8) . . ?
C20 C21 C24 121.4(9) . . ?
C22 C21 C24 121.3(9) . . ?
C21 C22 C23 118.0(9) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
N9 C23 C22 124.8(9) . . ?
N9 C23 H23 117.6 . . ?
C22 C23 H23 117.6 . . ?
N11 C24 C21 114.9(9) . . ?
N11 C24 C25 124.9(9) . . ?
C21 C24 C25 120.1(8) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N10 C26 C27 123.7(10) . . ?
N10 C26 H26 118.1 . . ?
C27 C26 H26 118.1 . . ?
C26 C27 C28 119.7(9) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 116.2(8) . . ?
C27 C28 C31 121.4(8) . . ?
C29 C28 C31 122.4(8) . . ?
C30 C29 C28 120.4(9) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
N10 C30 C29 123.9(10) . . ?
N10 C30 H30 118.0 . . ?
C29 C30 H30 118.0 . . ?
N12 C31 C32 124.7(9) . . ?
N12 C31 C28 115.3(8) . . ?
C32 C31 C28 120.0(9) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 N7 Pb2 156.3(9) . . ?
C18 N8 Pb2 161.7(9) . . ?
C23 N9 C19 116.5(8) . . ?
C23 N9 Pb2 124.4(6) . . ?
C19 N9 Pb2 118.8(6) . . ?
C26 N10 C30 116.0(8) . . ?
C26 N10 Pb2 122.7(6) . . ?
C30 N10 Pb2 121.0(6) . . ?
C24 N11 N12 113.2(8) . 1_655 ?
C31 N12 N11 112.9(8) . 1_455 ?
N8 Pb2 N7 77.8(3) . . ?
N8 Pb2 N10 84.3(3) . . ?
N7 Pb2 N10 91.8(3) . . ?
N8 Pb2 N9 83.1(3) . . ?
N7 Pb2 N9 80.3(3) . . ?
N10 Pb2 N9 166.3(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
N3 C3 C4 C5 -1.9(16) . . . . ?
C3 C4 C5 C6 1.7(15) . . . . ?
C3 C4 C5 C8 -177.2(9) . . . . ?
C4 C5 C6 C7 -0.4(16) . . . . ?
C8 C5 C6 C7 178.6(10) . . . . ?
C5 C6 C7 N3 -1.1(18) . . . . ?
C6 C5 C8 N5 -9.6(15) . . . . ?
C4 C5 C8 N5 169.3(10) . . . . ?
C6 C5 C8 C9 171.6(12) . . . . ?
C4 C5 C8 C9 -9.5(16) . . . . ?
N4 C10 C11 C12 2(2) . . . . ?
C10 C11 C12 C13 0.0(18) . . . . ?
C10 C11 C12 C15 179.7(11) . . . . ?
C11 C12 C13 C14 -1.1(18) . . . . ?
C15 C12 C13 C14 179.2(11) . . . . ?
C12 C13 C14 N4 0(2) . . . . ?
C13 C12 C15 N6 2.3(17) . . . . ?
C11 C12 C15 N6 -177.5(11) . . . . ?
C13 C12 C15 C16 -176.6(13) . . . . ?
C11 C12 C15 C16 3.7(18) . . . . ?
C6 C7 N3 C3 1.0(17) . . . . ?
C6 C7 N3 Pb1 -179.8(9) . . . . ?
C4 C3 N3 C7 0.5(16) . . . . ?
C4 C3 N3 Pb1 -178.6(8) . . . . ?
C11 C10 N4 C14 -2.6(18) . . . . ?
C11 C10 N4 Pb1 162.4(10) . . . . ?
C13 C14 N4 C10 1.4(18) . . . . ?
C13 C14 N4 Pb1 -162.4(9) . . . . ?
C9 C8 N5 N6 1.2(18) . . . 4_666 ?
C5 C8 N5 N6 -177.5(9) . . . 4_666 ?
C16 C15 N6 N5 -2.5(19) . . . 4_465 ?
C12 C15 N6 N5 178.7(10) . . . 4_465 ?
C2 N2 Pb1 N1 142(2) . . . . ?
C2 N2 Pb1 N3 -138(2) . . . . ?
C2 N2 Pb1 N4 58(2) . . . . ?
C1 N1 Pb1 N2 148(2) . . . . ?
C1 N1 Pb1 N3 69(2) . . . . ?
C1 N1 Pb1 N4 -131(2) . . . . ?
C7 N3 Pb1 N2 -157.9(8) . . . . ?
C3 N3 Pb1 N2 21.2(9) . . . . ?
C7 N3 Pb1 N1 -68.1(8) . . . . ?
C3 N3 Pb1 N1 111.0(9) . . . . ?
C7 N3 Pb1 N4 -118.4(8) . . . . ?
C3 N3 Pb1 N4 60.8(11) . . . . ?
C10 N4 Pb1 N2 161.8(9) . . . . ?
C14 N4 Pb1 N2 -34.5(9) . . . . ?
C10 N4 Pb1 N1 73.3(8) . . . . ?
C14 N4 Pb1 N1 -123.0(10) . . . . ?
C10 N4 Pb1 N3 122.7(8) . . . . ?
C14 N4 Pb1 N3 -73.6(12) . . . . ?
N9 C19 C20 C21 0(2) . . . . ?
C19 C20 C21 C22 -1.2(18) . . . . ?
C19 C20 C21 C24 178.8(11) . . . . ?
C20 C21 C22 C23 0.5(16) . . . . ?
C24 C21 C22 C23 -179.5(10) . . . . ?
C21 C22 C23 N9 1.1(17) . . . . ?
C20 C21 C24 N11 -5.9(16) . . . . ?
C22 C21 C24 N11 174.1(10) . . . . ?
C20 C21 C24 C25 175.3(11) . . . . ?
C22 C21 C24 C25 -4.7(17) . . . . ?
N10 C26 C27 C28 -1(2) . . . . ?
C26 C27 C28 C29 1.5(17) . . . . ?
C26 C27 C28 C31 178.9(11) . . . . ?
C27 C28 C29 C30 0.0(17) . . . . ?
C31 C28 C29 C30 -177.4(11) . . . . ?
C28 C29 C30 N10 -2.0(19) . . . . ?
C27 C28 C31 N12 -5.4(15) . . . . ?
C29 C28 C31 N12 171.8(10) . . . . ?
C27 C28 C31 C32 174.9(12) . . . . ?
C29 C28 C31 C32 -7.8(16) . . . . ?
C22 C23 N9 C19 -1.9(17) . . . . ?
C22 C23 N9 Pb2 172.0(8) . . . . ?
C20 C19 N9 C23 1.1(17) . . . . ?
C20 C19 N9 Pb2 -173.1(9) . . . . ?
C27 C26 N10 C30 -0.8(19) . . . . ?
C27 C26 N10 Pb2 -173.6(10) . . . . ?
C29 C30 N10 C26 2.4(18) . . . . ?
C29 C30 N10 Pb2 175.4(9) . . . . ?
C21 C24 N11 N12 -179.7(9) . . . 1_655 ?
C25 C24 N11 N12 -1.0(17) . . . 1_655 ?
C32 C31 N12 N11 -0.8(17) . . . 1_455 ?
C28 C31 N12 N11 179.6(9) . . . 1_455 ?
C18 N8 Pb2 N7 -169(4) . . . . ?
C18 N8 Pb2 N10 -75(3) . . . . ?
C18 N8 Pb2 N9 110(3) . . . . ?
C17 N7 Pb2 N8 139(2) . . . . ?
C17 N7 Pb2 N10 55(2) . . . . ?
C17 N7 Pb2 N9 -136(2) . . . . ?
C26 N10 Pb2 N8 -90.0(9) . . . . ?
C30 N10 Pb2 N8 97.5(9) . . . . ?
C26 N10 Pb2 N7 -12.4(9) . . . . ?
C30 N10 Pb2 N7 175.1(9) . . . . ?
C26 N10 Pb2 N9 -66.9(16) . . . . ?
C30 N10 Pb2 N9 120.6(12) . . . . ?
C23 N9 Pb2 N8 102.8(9) . . . . ?
C19 N9 Pb2 N8 -83.5(8) . . . . ?
C23 N9 Pb2 N7 24.0(8) . . . . ?
C19 N9 Pb2 N7 -162.3(9) . . . . ?
C23 N9 Pb2 N10 79.7(15) . . . . ?
C19 N9 Pb2 N10 -106.6(13) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.908
_refine_diff_density_min         -1.317
_refine_diff_density_rms         0.145
_database_code_depnum_ccdc_archive 'CCDC 952823'
