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


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Bhattacharya, Subrato'
_publ_contact_author_email       bhatt99@yahoo.com

_publ_section_title              
;
Novel heterobimetallic thiocarboxylato complexes: Synthesis,
characterization and application as single source precursor
for ternary chalcogenides
;
loop_
_publ_author_name
J.Chaturvedi
S.Bhattacharya

# Attachment '- PbCu.txt'

data_25octb
_database_code_depnum_ccdc_archive 'CCDC 755191'

_publ_section_abstract           
;
The molecule contains Pb and Cu metals
held together by two brdiging thiobenzoato ligands'
;

_publ_manuscript_creation        'CIF-File by wingx'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;bis(triphenylphosphine)copper bis(muthiobenzoato)lead
thiobenzoate
;
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H51 Cu O4 P2 Pb S3 '
_chemical_formula_weight         1264.91

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cu Cu 0.3201 1.2651 '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   P2(1)/n

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

_cell_length_a                   16.0477(15)
_cell_length_b                   13.0335(12)
_cell_length_c                   26.548(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.065(2)
_cell_angle_gamma                90.00
_cell_volume                     5308.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.3

_exptl_crystal_description       block
_exptl_crystal_colour            orange-yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_exptl_absorpt_coefficient_mu    3.794
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34210
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         27.77
_reflns_number_total             13027
_reflns_number_gt                9209
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+53.5732P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13027
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.01
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.257819(19) 0.13326(2) 0.930457(11) 0.02850(9) Uani 1 1 d . . .
Cu1 Cu 0.04924(5) 0.14865(6) 0.85346(3) 0.02012(18) Uani 1 1 d . . .
P1 P 0.04220(12) 0.32275(14) 0.85128(7) 0.0203(4) Uani 1 1 d . . .
S2 S 0.16867(12) 0.07756(14) 0.82706(8) 0.0266(4) Uani 1 1 d . . .
S1 S 0.09539(12) 0.08928(14) 0.94408(7) 0.0243(4) Uani 1 1 d . . .
P2 P -0.07121(11) 0.05867(13) 0.80671(7) 0.0188(3) Uani 1 1 d . . .
S3 S 0.29249(13) -0.06336(17) 0.96290(9) 0.0367(5) Uani 1 1 d . . .
O2 O 0.2734(4) 0.2367(5) 0.8377(2) 0.0467(17) Uani 1 1 d . . .
O1 O 0.1953(3) 0.2187(4) 1.0110(2) 0.0271(11) Uani 1 1 d . . .
O3 O 0.3990(4) 0.0336(5) 0.9220(2) 0.0372(14) Uani 1 1 d . . .
C44 C -0.2106(5) 0.2551(6) 0.6922(3) 0.0249(15) Uani 1 1 d . . .
H44 H -0.2483 0.3102 0.6901 0.030 Uiso 1 1 calc R . .
C46 C -0.1640(4) 0.0422(5) 0.8336(3) 0.0186(13) Uani 1 1 d . . .
C53 C -0.1244(5) -0.1240(5) 0.7487(3) 0.0233(14) Uani 1 1 d . . .
H53 H -0.1748 -0.0881 0.7315 0.028 Uiso 1 1 calc R . .
C55 C -0.0414(5) -0.2775(6) 0.7612(3) 0.0269(16) Uani 1 1 d . . .
H55 H -0.0361 -0.3460 0.7528 0.032 Uiso 1 1 calc R . .
C38 C 0.0958(5) 0.5228(5) 0.7445(3) 0.0239(15) Uani 1 1 d . . .
H38 H 0.1192 0.5881 0.7444 0.029 Uiso 1 1 calc R . .
C47 C -0.2511(5) 0.0394(5) 0.8039(3) 0.0235(15) Uani 1 1 d . . .
H47 H -0.2655 0.0493 0.7677 0.028 Uiso 1 1 calc R . .
C33 C -0.1041(5) 0.3004(6) 0.8846(3) 0.0281(16) Uani 1 1 d . . .
H33 H -0.0794 0.2373 0.8970 0.034 Uiso 1 1 calc R . .
C29 C -0.1022(5) 0.4578(5) 0.8374(3) 0.0221(14) Uani 1 1 d . . .
H29 H -0.0761 0.5004 0.8183 0.027 Uiso 1 1 calc R . .
C39 C 0.0868(5) 0.4824(5) 0.7910(3) 0.0231(14) Uani 1 1 d . . .
H39 H 0.1027 0.5215 0.8216 0.028 Uiso 1 1 calc R . .
C10 C 0.1771(6) 0.1157(7) 0.7125(3) 0.0370(19) Uani 1 1 d . . .
H10 H 0.1526 0.0580 0.7232 0.044 Uiso 1 1 calc R . .
C40 C -0.1206(4) 0.1213(5) 0.7426(2) 0.0195(14) Uani 1 1 d . . .
C15 C 0.3877(5) -0.0464(6) 0.9446(3) 0.0285(16) Uani 1 1 d . . .
C52 C -0.0581(4) -0.0741(5) 0.7875(2) 0.0162(12) Uani 1 1 d . . .
C9 C 0.2156(5) 0.1893(6) 0.7493(3) 0.0236(15) Uani 1 1 d . . .
C56 C 0.0252(5) -0.2309(6) 0.7989(3) 0.0316(18) Uani 1 1 d . . .
H56 H 0.0755 -0.2677 0.8153 0.038 Uiso 1 1 calc R . .
C31 C -0.2189(5) 0.4229(6) 0.8752(3) 0.0268(16) Uani 1 1 d . . .
H31 H -0.2706 0.4429 0.8814 0.032 Uiso 1 1 calc R . .
C57 C 0.0178(5) -0.1279(5) 0.8128(3) 0.0255(15) Uani 1 1 d . . .
H57 H 0.0627 -0.0962 0.8384 0.031 Uiso 1 1 calc R . .
C36 C 0.0366(4) 0.3691(6) 0.6983(3) 0.0236(14) Uani 1 1 d . . .
H36 H 0.0192 0.3311 0.6674 0.028 Uiso 1 1 calc R . .
C41 C -0.0964(5) 0.0922(6) 0.6987(3) 0.0253(15) Uani 1 1 d . . .
H41 H -0.0569 0.0390 0.7009 0.030 Uiso 1 1 calc R . .
C22 C 0.1200(4) 0.3943(5) 0.9055(3) 0.0201(14) Uani 1 1 d . . .
C59 C 0.9593(6) 0.8246(8) 0.6141(4) 0.045(2) Uani 1 1 d . . .
C35 C 0.0289(5) 0.3277(5) 0.7453(3) 0.0231(14) Uani 1 1 d . . .
H35 H 0.0065 0.2619 0.7454 0.028 Uiso 1 1 calc R . .
O4 O 0.9026(5) 0.8756(7) 0.5854(3) 0.071(2) Uani 1 1 d . . .
C18 C 0.5089(6) -0.2960(8) 0.9869(3) 0.044(2) Uani 1 1 d . . .
H18 H 0.5022 -0.3593 1.0015 0.053 Uiso 1 1 calc R . .
C37 C 0.0702(5) 0.4664(6) 0.6980(3) 0.0286(16) Uani 1 1 d . . .
H37 H 0.0757 0.4942 0.6669 0.034 Uiso 1 1 calc R . .
C51 C -0.1427(5) 0.0251(5) 0.8885(3) 0.0258(15) Uani 1 1 d . . .
H51 H -0.0847 0.0243 0.9090 0.031 Uiso 1 1 calc R . .
C16 C 0.4544(6) -0.1285(8) 0.9568(3) 0.039(2) Uani 1 1 d . . .
C48 C -0.3160(5) 0.0225(6) 0.8267(3) 0.0284(16) Uani 1 1 d . . .
H48 H -0.3739 0.0204 0.8062 0.034 Uiso 1 1 calc R . .
C45 C -0.1768(5) 0.2053(5) 0.7396(3) 0.0232(14) Uani 1 1 d . . .
H45 H -0.1910 0.2271 0.7694 0.028 Uiso 1 1 calc R . .
C43 C -0.1891(5) 0.2240(6) 0.6475(3) 0.0290(17) Uani 1 1 d . . .
H43 H -0.2129 0.2571 0.6155 0.035 Uiso 1 1 calc R . .
C14 C 0.2492(5) 0.2774(7) 0.7322(3) 0.0338(18) Uani 1 1 d . . .
H14 H 0.2748 0.3284 0.7562 0.041 Uiso 1 1 calc R . .
C49 C -0.2940(5) 0.0084(6) 0.8814(3) 0.0319(18) Uani 1 1 d . . .
H49 H -0.3377 -0.0018 0.8974 0.038 Uiso 1 1 calc R . .
C12 C 0.2081(6) 0.2136(9) 0.6439(4) 0.049(2) Uani 1 1 d . . .
H12 H 0.2064 0.2213 0.6088 0.059 Uiso 1 1 calc R . .
C27 C 0.0932(5) 0.4337(7) 0.9466(3) 0.0336(18) Uani 1 1 d . . .
H27 H 0.0358 0.4257 0.9469 0.040 Uiso 1 1 calc R . .
C28 C -0.0637(4) 0.3638(5) 0.8568(3) 0.0211(14) Uani 1 1 d . . .
C1 C 0.1218(5) 0.1819(6) 0.9955(3) 0.0236(15) Uani 1 1 d . . .
C8 C 0.2260(5) 0.1784(6) 0.8061(3) 0.0278(16) Uani 1 1 d . . .
C5 C -0.0736(5) 0.2756(7) 1.0653(3) 0.0355(19) Uani 1 1 d . . .
H5 H -0.1167 0.2991 1.0794 0.043 Uiso 1 1 calc R . .
C50 C -0.2083(5) 0.0096(6) 0.9116(3) 0.0306(17) Uani 1 1 d . . .
H50 H -0.1944 -0.0002 0.9478 0.037 Uiso 1 1 calc R . .
C3 C -0.0267(5) 0.1631(6) 1.0086(3) 0.0321(18) Uani 1 1 d . . .
H3 H -0.0383 0.1087 0.9848 0.039 Uiso 1 1 calc R . .
C54 C -0.1161(5) -0.2244(6) 0.7358(3) 0.0261(15) Uani 1 1 d . . .
H54 H -0.1605 -0.2565 0.7101 0.031 Uiso 1 1 calc R . .
C13 C 0.2441(6) 0.2884(8) 0.6797(4) 0.043(2) Uani 1 1 d . . .
H13 H 0.2656 0.3478 0.6685 0.052 Uiso 1 1 calc R . .
C23 C 0.2054(6) 0.4066(6) 0.9050(3) 0.0339(18) Uani 1 1 d . . .
H23 H 0.2235 0.3789 0.8778 0.041 Uiso 1 1 calc R . .
C11 C 0.1741(7) 0.1259(8) 0.6603(4) 0.050(3) Uani 1 1 d . . .
H11 H 0.1496 0.0745 0.6362 0.060 Uiso 1 1 calc R . .
C6 C 0.0076(6) 0.3235(8) 1.0785(4) 0.049(3) Uani 1 1 d . . .
H6 H 0.0194 0.3771 1.1027 0.059 Uiso 1 1 calc R . .
C7 C 0.0699(5) 0.2920(7) 1.0562(4) 0.038(2) Uani 1 1 d . . .
H7 H 0.1238 0.3246 1.0651 0.045 Uiso 1 1 calc R . .
C26 C 0.1537(6) 0.4857(7) 0.9877(3) 0.042(2) Uani 1 1 d . . .
H26 H 0.1365 0.5105 1.0160 0.051 Uiso 1 1 calc R . .
C42 C -0.1318(5) 0.1434(6) 0.6513(3) 0.0286(16) Uani 1 1 d . . .
H42 H -0.1166 0.1230 0.6216 0.034 Uiso 1 1 calc R . .
C17 C 0.4425(6) -0.2206(7) 0.9784(3) 0.042(2) Uani 1 1 d . . .
H17 H 0.3917 -0.2335 0.9875 0.050 Uiso 1 1 calc R . .
C2 C 0.0531(5) 0.2117(5) 1.0203(3) 0.0231(14) Uani 1 1 d . . .
C58 C 1.0358(6) 0.8766(9) 0.6474(5) 0.068(4) Uani 1 1 d . . .
H58A H 1.0293 0.9493 0.6419 0.103 Uiso 1 1 calc R . .
H58B H 1.0867 0.8536 0.6388 0.103 Uiso 1 1 calc R . .
H58C H 1.0418 0.8613 0.6837 0.103 Uiso 1 1 calc R . .
C34 C 0.0541(4) 0.3837(5) 0.7920(3) 0.0214(14) Uani 1 1 d . . .
C21 C 0.5311(5) -0.1086(8) 0.9438(3) 0.041(2) Uani 1 1 d . . .
H21 H 0.5387 -0.0457 0.9292 0.050 Uiso 1 1 calc R . .
C32 C -0.1815(5) 0.3308(6) 0.8939(3) 0.0276(16) Uani 1 1 d . . .
H32 H -0.2079 0.2884 0.9129 0.033 Uiso 1 1 calc R . .
C4 C -0.0899(5) 0.1937(6) 1.0314(3) 0.0337(18) Uani 1 1 d . . .
H4 H -0.1428 0.1591 1.0238 0.040 Uiso 1 1 calc R . .
C25 C 0.2364(6) 0.5002(7) 0.9867(3) 0.043(2) Uani 1 1 d . . .
H25 H 0.2751 0.5368 1.0136 0.052 Uiso 1 1 calc R . .
C24 C 0.2644(6) 0.4609(6) 0.9456(3) 0.038(2) Uani 1 1 d . . .
H24 H 0.3216 0.4706 0.9451 0.045 Uiso 1 1 calc R . .
C19 C 0.5831(6) -0.2741(10) 0.9733(4) 0.055(3) Uani 1 1 d . . .
H19 H 0.6266 -0.3236 0.9783 0.066 Uiso 1 1 calc R . .
C60 C 0.9460(9) 0.7110(7) 0.6122(4) 0.065(4) Uani 1 1 d . . .
H60A H 0.8908 0.6949 0.5873 0.097 Uiso 1 1 calc R . .
H60B H 0.9467 0.6867 0.6465 0.097 Uiso 1 1 calc R . .
H60C H 0.9919 0.6784 0.6017 0.097 Uiso 1 1 calc R . .
C20 C 0.5946(6) -0.1812(9) 0.9524(4) 0.050(3) Uani 1 1 d . . .
H20 H 0.6459 -0.1675 0.9441 0.061 Uiso 1 1 calc R . .
C30 C -0.1792(5) 0.4870(6) 0.8467(3) 0.0276(16) Uani 1 1 d . . .
H30 H -0.2047 0.5495 0.8340 0.033 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.02794(15) 0.03281(16) 0.02775(16) 0.00206(12) 0.01282(11) -0.00184(12)
Cu1 0.0207(4) 0.0171(4) 0.0223(4) 0.0007(3) 0.0060(3) -0.0002(3)
P1 0.0229(8) 0.0192(8) 0.0190(8) 0.0015(7) 0.0066(7) 0.0001(7)
S2 0.0319(9) 0.0216(9) 0.0312(10) 0.0005(7) 0.0168(8) 0.0009(7)
S1 0.0292(9) 0.0235(9) 0.0232(9) 0.0033(7) 0.0121(7) 0.0014(7)
P2 0.0184(8) 0.0180(8) 0.0200(8) 0.0000(7) 0.0054(6) 0.0007(7)
S3 0.0299(10) 0.0358(11) 0.0534(13) 0.0148(10) 0.0263(9) 0.0097(9)
O2 0.062(4) 0.056(4) 0.027(3) 0.000(3) 0.021(3) -0.028(3)
O1 0.025(3) 0.026(3) 0.028(3) -0.006(2) 0.006(2) -0.003(2)
O3 0.038(3) 0.050(4) 0.032(3) 0.006(3) 0.023(3) 0.002(3)
C44 0.021(3) 0.026(4) 0.030(4) 0.002(3) 0.009(3) 0.001(3)
C46 0.021(3) 0.012(3) 0.021(3) 0.001(2) 0.003(3) -0.009(3)
C53 0.022(3) 0.018(3) 0.027(4) 0.002(3) 0.004(3) 0.001(3)
C55 0.032(4) 0.018(3) 0.034(4) -0.001(3) 0.016(3) 0.001(3)
C38 0.025(3) 0.013(3) 0.036(4) 0.007(3) 0.012(3) 0.005(3)
C47 0.026(4) 0.019(3) 0.028(4) 0.001(3) 0.012(3) 0.000(3)
C33 0.039(4) 0.026(4) 0.021(4) 0.003(3) 0.011(3) -0.004(3)
C29 0.034(4) 0.016(3) 0.018(3) 0.002(3) 0.011(3) -0.002(3)
C39 0.025(3) 0.017(3) 0.026(4) 0.004(3) 0.006(3) 0.005(3)
C10 0.040(5) 0.042(5) 0.034(4) 0.000(4) 0.020(4) -0.006(4)
C40 0.018(3) 0.023(3) 0.014(3) -0.001(3) -0.001(2) -0.011(3)
C15 0.031(4) 0.033(4) 0.024(4) -0.005(3) 0.011(3) 0.003(3)
C52 0.019(3) 0.015(3) 0.016(3) -0.001(2) 0.008(2) -0.003(2)
C9 0.025(3) 0.026(4) 0.025(4) 0.000(3) 0.014(3) -0.005(3)
C56 0.030(4) 0.017(3) 0.044(5) 0.001(3) 0.005(3) 0.004(3)
C31 0.025(4) 0.035(4) 0.023(4) -0.001(3) 0.010(3) 0.004(3)
C57 0.023(3) 0.021(3) 0.027(4) 0.004(3) -0.001(3) 0.002(3)
C36 0.018(3) 0.032(4) 0.017(3) 0.001(3) -0.001(2) 0.002(3)
C41 0.023(3) 0.026(4) 0.030(4) 0.004(3) 0.011(3) 0.003(3)
C22 0.022(3) 0.014(3) 0.021(3) -0.001(2) -0.001(3) -0.004(3)
C59 0.045(5) 0.053(6) 0.047(5) 0.007(5) 0.027(4) 0.004(5)
C35 0.025(3) 0.016(3) 0.031(4) -0.001(3) 0.011(3) 0.001(3)
O4 0.057(5) 0.077(6) 0.069(5) 0.013(4) 0.003(4) 0.029(4)
C18 0.050(5) 0.057(6) 0.027(4) 0.005(4) 0.013(4) 0.009(5)
C37 0.026(4) 0.031(4) 0.029(4) 0.010(3) 0.010(3) 0.009(3)
C51 0.035(4) 0.023(3) 0.023(4) 0.008(3) 0.014(3) -0.009(3)
C16 0.039(4) 0.059(6) 0.023(4) -0.004(4) 0.018(3) 0.008(4)
C48 0.025(4) 0.023(4) 0.037(4) 0.008(3) 0.008(3) 0.002(3)
C45 0.025(3) 0.019(3) 0.027(4) 0.004(3) 0.011(3) 0.000(3)
C43 0.041(4) 0.022(4) 0.027(4) 0.010(3) 0.014(3) -0.009(3)
C14 0.027(4) 0.034(4) 0.044(5) 0.002(4) 0.015(3) 0.002(3)
C49 0.030(4) 0.025(4) 0.049(5) 0.013(4) 0.024(4) 0.008(3)
C12 0.046(5) 0.071(7) 0.033(5) 0.010(5) 0.015(4) -0.008(5)
C27 0.034(4) 0.041(5) 0.023(4) 0.005(3) 0.003(3) 0.002(4)
C28 0.020(3) 0.025(3) 0.019(3) -0.004(3) 0.005(3) -0.002(3)
C1 0.023(3) 0.028(4) 0.018(3) 0.006(3) 0.003(3) 0.000(3)
C8 0.032(4) 0.021(4) 0.034(4) -0.002(3) 0.017(3) -0.006(3)
C5 0.026(4) 0.052(5) 0.032(4) -0.002(4) 0.014(3) 0.010(4)
C50 0.042(4) 0.027(4) 0.025(4) 0.006(3) 0.013(3) 0.011(3)
C3 0.039(4) 0.034(4) 0.030(4) -0.004(3) 0.020(3) -0.018(4)
C54 0.019(3) 0.024(4) 0.032(4) -0.004(3) 0.003(3) 0.001(3)
C13 0.032(4) 0.056(6) 0.046(5) 0.029(5) 0.019(4) -0.001(4)
C23 0.044(5) 0.027(4) 0.027(4) 0.007(3) 0.004(3) 0.000(4)
C11 0.069(7) 0.055(6) 0.026(4) -0.007(4) 0.014(4) -0.018(5)
C6 0.045(5) 0.051(6) 0.058(6) -0.032(5) 0.026(5) -0.003(5)
C7 0.028(4) 0.031(4) 0.054(5) -0.002(4) 0.012(4) 0.000(3)
C26 0.052(5) 0.042(5) 0.024(4) -0.012(4) -0.001(4) 0.007(4)
C42 0.034(4) 0.032(4) 0.028(4) 0.001(3) 0.021(3) -0.003(3)
C17 0.047(5) 0.044(5) 0.035(5) 0.005(4) 0.014(4) 0.020(4)
C2 0.029(4) 0.020(3) 0.018(3) 0.001(3) 0.004(3) 0.005(3)
C58 0.037(5) 0.066(7) 0.111(10) -0.048(7) 0.037(6) -0.013(5)
C34 0.020(3) 0.026(4) 0.019(3) 0.003(3) 0.006(3) 0.002(3)
C21 0.023(4) 0.077(7) 0.028(4) -0.004(4) 0.015(3) 0.011(4)
C32 0.030(4) 0.029(4) 0.028(4) 0.002(3) 0.014(3) -0.003(3)
C4 0.035(4) 0.031(4) 0.040(5) -0.003(4) 0.017(4) -0.005(3)
C25 0.044(5) 0.044(5) 0.028(4) 0.000(4) -0.011(4) -0.009(4)
C24 0.038(5) 0.025(4) 0.042(5) 0.006(4) -0.001(4) -0.007(3)
C19 0.038(5) 0.089(8) 0.036(5) -0.008(5) 0.009(4) 0.033(5)
C60 0.144(12) 0.031(5) 0.032(5) -0.006(4) 0.046(6) -0.023(6)
C20 0.044(5) 0.083(8) 0.029(5) 0.002(5) 0.018(4) 0.014(5)
C30 0.029(4) 0.029(4) 0.026(4) 0.003(3) 0.009(3) 0.004(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O3 2.677(6) . ?
Pb1 S3 2.709(2) . ?
Pb1 S2 2.794(2) . ?
Pb1 S1 2.7941(19) . ?
Pb1 Cu1 3.3774(9) . ?
Cu1 P1 2.272(2) . ?
Cu1 P2 2.2900(19) . ?
Cu1 S2 2.411(2) . ?
Cu1 S1 2.427(2) . ?
P1 C34 1.823(7) . ?
P1 C28 1.828(7) . ?
P1 C22 1.857(7) . ?
S2 C8 1.784(8) . ?
S1 C1 1.779(8) . ?
P2 C52 1.834(7) . ?
P2 C46 1.843(7) . ?
P2 C40 1.844(7) . ?
S3 C15 1.747(8) . ?
O2 C8 1.218(9) . ?
O1 C1 1.227(8) . ?
O3 C15 1.242(10) . ?
C44 C45 1.378(10) . ?
C44 C43 1.390(10) . ?
C44 H44 0.9300 . ?
C46 C47 1.388(9) . ?
C46 C51 1.413(9) . ?
C53 C54 1.370(10) . ?
C53 C52 1.403(9) . ?
C53 H53 0.9300 . ?
C55 C56 1.373(11) . ?
C55 C54 1.376(10) . ?
C55 H55 0.9300 . ?
C38 C39 1.388(10) . ?
C38 C37 1.389(11) . ?
C38 H38 0.9300 . ?
C47 C48 1.367(10) . ?
C47 H47 0.9300 . ?
C33 C28 1.390(10) . ?
C33 C32 1.393(11) . ?
C33 H33 0.9300 . ?
C29 C30 1.383(10) . ?
C29 C28 1.401(10) . ?
C29 H29 0.9300 . ?
C39 C34 1.393(10) . ?
C39 H39 0.9300 . ?
C10 C11 1.381(12) . ?
C10 C9 1.378(11) . ?
C10 H10 0.9300 . ?
C40 C41 1.384(10) . ?
C40 C45 1.406(10) . ?
C15 C16 1.481(12) . ?
C52 C57 1.396(9) . ?
C9 C14 1.399(11) . ?
C9 C8 1.476(10) . ?
C56 C57 1.407(10) . ?
C56 H56 0.9300 . ?
C31 C32 1.368(11) . ?
C31 C30 1.399(10) . ?
C31 H31 0.9300 . ?
C57 H57 0.9300 . ?
C36 C37 1.379(11) . ?
C36 C35 1.397(10) . ?
C36 H36 0.9300 . ?
C41 C42 1.390(10) . ?
C41 H41 0.9300 . ?
C22 C23 1.383(11) . ?
C22 C27 1.382(11) . ?
C59 O4 1.202(12) . ?
C59 C58 1.453(14) . ?
C59 C60 1.495(13) . ?
C35 C34 1.391(10) . ?
C35 H35 0.9300 . ?
C18 C19 1.374(14) . ?
C18 C17 1.418(12) . ?
C18 H18 0.9300 . ?
C37 H37 0.9300 . ?
C51 C50 1.379(10) . ?
C51 H51 0.9300 . ?
C16 C17 1.368(13) . ?
C16 C21 1.396(11) . ?
C48 C49 1.403(11) . ?
C48 H48 0.9300 . ?
C45 H45 0.9300 . ?
C43 C42 1.380(11) . ?
C43 H43 0.9300 . ?
C14 C13 1.380(12) . ?
C14 H14 0.9300 . ?
C49 C50 1.373(11) . ?
C49 H49 0.9300 . ?
C12 C13 1.366(14) . ?
C12 C11 1.391(14) . ?
C12 H12 0.9300 . ?
C27 C26 1.405(11) . ?
C27 H27 0.9300 . ?
C1 C2 1.491(10) . ?
C5 C4 1.371(12) . ?
C5 C6 1.394(12) . ?
C5 H5 0.9300 . ?
C50 H50 0.9300 . ?
C3 C2 1.381(10) . ?
C3 C4 1.382(11) . ?
C3 H3 0.9300 . ?
C54 H54 0.9300 . ?
C13 H13 0.9300 . ?
C23 C24 1.399(11) . ?
C23 H23 0.9300 . ?
C11 H11 0.9300 . ?
C6 C7 1.367(12) . ?
C6 H6 0.9300 . ?
C7 C2 1.387(11) . ?
C7 H7 0.9300 . ?
C26 C25 1.349(13) . ?
C26 H26 0.9300 . ?
C42 H42 0.9300 . ?
C17 H17 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C21 C20 1.360(13) . ?
C21 H21 0.9300 . ?
C32 H32 0.9300 . ?
C4 H4 0.9300 . ?
C25 C24 1.394(13) . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?
C19 C20 1.366(16) . ?
C19 H19 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C20 H20 0.9300 . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Pb1 S3 57.83(13) . . ?
O3 Pb1 S2 89.64(13) . . ?
S3 Pb1 S2 93.71(7) . . ?
O3 Pb1 S1 139.09(14) . . ?
S3 Pb1 S1 82.94(6) . . ?
S2 Pb1 S1 81.12(5) . . ?
O3 Pb1 Cu1 133.70(13) . . ?
S3 Pb1 Cu1 108.86(5) . . ?
S2 Pb1 Cu1 44.76(4) . . ?
S1 Pb1 Cu1 45.09(4) . . ?
P1 Cu1 P2 118.03(7) . . ?
P1 Cu1 S2 114.47(7) . . ?
P2 Cu1 S2 105.20(7) . . ?
P1 Cu1 S1 110.01(7) . . ?
P2 Cu1 S1 109.73(7) . . ?
S2 Cu1 S1 97.37(7) . . ?
P1 Cu1 Pb1 96.19(5) . . ?
P2 Cu1 Pb1 145.75(5) . . ?
S2 Cu1 Pb1 54.68(5) . . ?
S1 Cu1 Pb1 54.63(5) . . ?
C34 P1 C28 106.1(3) . . ?
C34 P1 C22 103.5(3) . . ?
C28 P1 C22 102.7(3) . . ?
C34 P1 Cu1 116.1(2) . . ?
C28 P1 Cu1 109.3(2) . . ?
C22 P1 Cu1 117.7(2) . . ?
C8 S2 Cu1 109.5(3) . . ?
C8 S2 Pb1 87.3(3) . . ?
Cu1 S2 Pb1 80.56(6) . . ?
C1 S1 Cu1 118.7(2) . . ?
C1 S1 Pb1 86.5(2) . . ?
Cu1 S1 Pb1 80.28(5) . . ?
C52 P2 C46 99.7(3) . . ?
C52 P2 C40 102.4(3) . . ?
C46 P2 C40 103.4(3) . . ?
C52 P2 Cu1 119.1(2) . . ?
C46 P2 Cu1 119.9(2) . . ?
C40 P2 Cu1 109.9(2) . . ?
C15 S3 Pb1 84.6(3) . . ?
C15 O3 Pb1 96.9(5) . . ?
C45 C44 C43 120.9(7) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C47 C46 C51 118.7(6) . . ?
C47 C46 P2 125.1(5) . . ?
C51 C46 P2 116.0(5) . . ?
C54 C53 C52 121.2(7) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C56 C55 C54 120.9(7) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C39 C38 C37 120.5(7) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C48 C47 C46 121.6(7) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C28 C33 C32 120.3(7) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C30 C29 C28 119.7(7) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C38 C39 C34 120.4(7) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
C11 C10 C9 121.3(8) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C41 C40 C45 120.0(6) . . ?
C41 C40 P2 120.3(5) . . ?
C45 C40 P2 119.4(5) . . ?
O3 C15 C16 120.9(7) . . ?
O3 C15 S3 120.3(6) . . ?
C16 C15 S3 118.8(6) . . ?
C57 C52 C53 119.2(6) . . ?
C57 C52 P2 119.7(5) . . ?
C53 C52 P2 121.1(5) . . ?
C10 C9 C14 118.6(7) . . ?
C10 C9 C8 123.3(7) . . ?
C14 C9 C8 118.1(7) . . ?
C55 C56 C57 120.4(7) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C32 C31 C30 119.9(7) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C52 C57 C56 118.8(7) . . ?
C52 C57 H57 120.6 . . ?
C56 C57 H57 120.6 . . ?
C37 C36 C35 119.9(7) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C40 C41 C42 119.3(7) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C23 C22 C27 120.2(7) . . ?
C23 C22 P1 119.6(6) . . ?
C27 C22 P1 120.2(6) . . ?
O4 C59 C58 118.4(11) . . ?
O4 C59 C60 116.9(11) . . ?
C58 C59 C60 124.8(10) . . ?
C34 C35 C36 120.9(7) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C19 C18 C17 118.9(10) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C36 C37 C38 119.7(7) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C50 C51 C46 119.7(7) . . ?
C50 C51 H51 120.1 . . ?
C46 C51 H51 120.1 . . ?
C17 C16 C21 120.5(9) . . ?
C17 C16 C15 123.0(8) . . ?
C21 C16 C15 116.4(9) . . ?
C47 C48 C49 119.1(7) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C44 C45 C40 119.5(7) . . ?
C44 C45 H45 120.3 . . ?
C40 C45 H45 120.3 . . ?
C42 C43 C44 119.2(7) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C13 C14 C9 119.9(8) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
C50 C49 C48 120.5(7) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C13 C12 C11 119.6(9) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C22 C27 C26 119.2(8) . . ?
C22 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C33 C28 C29 119.4(7) . . ?
C33 C28 P1 117.3(6) . . ?
C29 C28 P1 123.2(5) . . ?
O1 C1 C2 120.9(7) . . ?
O1 C1 S1 120.8(6) . . ?
C2 C1 S1 118.4(5) . . ?
O2 C8 C9 120.3(7) . . ?
O2 C8 S2 121.3(6) . . ?
C9 C8 S2 118.4(5) . . ?
C4 C5 C6 119.9(8) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C49 C50 C51 120.5(7) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C2 C3 C4 121.3(8) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C53 C54 C55 119.5(7) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C12 C13 C14 121.1(8) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C22 C23 C24 120.0(8) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C10 C11 C12 119.5(9) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C6 C5 120.3(8) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 120.4(8) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C25 C26 C27 120.7(8) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C43 C42 C41 121.1(7) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C16 C17 C18 119.0(9) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C3 C2 C7 118.8(7) . . ?
C3 C2 C1 122.5(7) . . ?
C7 C2 C1 118.7(7) . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C39 C34 C35 118.7(7) . . ?
C39 C34 P1 123.7(5) . . ?
C35 C34 P1 117.6(5) . . ?
C20 C21 C16 120.1(10) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C31 C32 C33 120.2(7) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C5 C4 C3 119.3(8) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C26 C25 C24 120.7(8) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C24 C23 119.1(8) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C20 C19 C18 121.4(9) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C21 C20 C19 120.1(10) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C29 C30 C31 120.4(7) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         2.030
_refine_diff_density_min         -2.068
_refine_diff_density_rms         0.241


# Attachment '- PbAg.cif'

data_3marbm
_database_code_depnum_ccdc_archive 'CCDC 755192'

_publ_section_abstract           
;
The molecule contains Pb and Ag metals
held together by two brdiging thiobenzoato ligands'
;

_publ_manuscript_creation        'CIF-File by wingx'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;bis(triphenylphosphine)silver bis(mu-thiobenzoato)lead
thiobenzoate
;

_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H45 Ag O3 P2 Pb S3'
_chemical_formula_weight         1251.11

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.753(5)
_cell_length_b                   17.287(6)
_cell_length_c                   23.608(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.079(8)
_cell_angle_gamma                90.00
_cell_volume                     5140(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      28.31

_exptl_crystal_description       niddle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.37
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472
_exptl_absorpt_coefficient_mu    3.880
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33881
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_sigmaI/netI    0.1249
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         28.55
_reflns_number_total             12821
_reflns_number_gt                5793
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12821
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1521
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.38540(3) 0.232208(19) 0.350671(14) 0.06167(14) Uani 1 1 d . . .
Ag1 Ag 0.52174(4) 0.04677(3) 0.31746(3) 0.05210(18) Uani 1 1 d . . .
P1 P 0.71517(15) 0.02351(11) 0.34719(9) 0.0480(5) Uani 1 1 d . . .
P2 P 0.41222(15) -0.04925(11) 0.25859(9) 0.0461(5) Uani 1 1 d . . .
S2 S 0.44252(15) 0.10068(12) 0.40711(8) 0.0524(5) Uani 1 1 d . . .
S1 S 0.53373(17) 0.19346(12) 0.28174(9) 0.0588(6) Uani 1 1 d . . .
S3 S 0.55391(19) 0.30062(13) 0.41357(11) 0.0718(7) Uani 1 1 d . . .
O3 O 0.3794(5) 0.3055(4) 0.4559(2) 0.0745(17) Uani 1 1 d . . .
O2 O 0.2385(5) 0.1143(3) 0.3771(2) 0.0735(17) Uani 1 1 d . . .
C5 C 0.5507(16) 0.1970(7) 0.0580(6) 0.118(5) Uani 1 1 d . . .
H5 H 0.5728 0.1991 0.0223 0.142 Uiso 1 1 calc R . .
C20 C 0.4906(11) 0.4695(6) 0.5840(4) 0.088(3) Uani 1 1 d . . .
H20 H 0.4450 0.4979 0.6030 0.105 Uiso 1 1 calc R . .
C40 C 0.4197(5) -0.0533(4) 0.1822(3) 0.0414(17) Uani 1 1 d . . .
C38 C 0.8672(10) -0.1052(7) 0.4810(5) 0.104(4) Uani 1 1 d . . .
H38 H 0.9338 -0.1066 0.5036 0.125 Uiso 1 1 calc R . .
O1 O 0.3475(6) 0.2011(4) 0.2187(3) 0.090(2) Uani 1 1 d . . .
C22 C 0.8050(6) 0.1050(4) 0.3645(3) 0.051(2) Uani 1 1 d . . .
C45 C 0.4965(6) -0.0112(5) 0.1615(4) 0.062(2) Uani 1 1 d . . .
H45 H 0.5426 0.0195 0.1864 0.074 Uiso 1 1 calc R . .
C2 C 0.4864(9) 0.1976(5) 0.1624(4) 0.067(2) Uani 1 1 d . . .
C24 C 0.9741(7) 0.1678(6) 0.3700(4) 0.072(3) Uani 1 1 d . . .
H24 H 1.0442 0.1667 0.3634 0.086 Uiso 1 1 calc R . .
C16 C 0.5173(7) 0.3781(4) 0.5112(3) 0.054(2) Uani 1 1 d . . .
C27 C 0.7670(6) 0.1698(4) 0.3871(3) 0.052(2) Uani 1 1 d . . .
H27 H 0.6970 0.1716 0.3936 0.062 Uiso 1 1 calc R . .
C15 C 0.4721(7) 0.3268(4) 0.4619(3) 0.055(2) Uani 1 1 d . . .
C57 C 0.2029(6) -0.1041(5) 0.2575(4) 0.061(2) Uani 1 1 d . . .
H57 H 0.2298 -0.1542 0.2586 0.073 Uiso 1 1 calc R . .
C42 C 0.3596(7) -0.0976(5) 0.0866(4) 0.066(2) Uani 1 1 d . . .
H42 H 0.3122 -0.1265 0.0609 0.079 Uiso 1 1 calc R . .
C41 C 0.3506(6) -0.0973(5) 0.1437(4) 0.061(2) Uani 1 1 d . . .
H41 H 0.2981 -0.1267 0.1566 0.073 Uiso 1 1 calc R . .
C1 C 0.4413(7) 0.1985(5) 0.2180(4) 0.060(2) Uani 1 1 d . . .
C52 C 0.2707(6) -0.0410(5) 0.2585(3) 0.0504(19) Uani 1 1 d . . .
C35 C 0.6761(8) -0.0979(5) 0.4144(4) 0.078(3) Uani 1 1 d . . .
H35 H 0.6097 -0.0973 0.3916 0.094 Uiso 1 1 calc R . .
C29 C 0.7571(6) 0.0325(5) 0.2365(4) 0.063(2) Uani 1 1 d . . .
H29 H 0.7455 0.0852 0.2408 0.075 Uiso 1 1 calc R . .
C21 C 0.4484(8) 0.4183(5) 0.5402(4) 0.071(2) Uani 1 1 d . . .
H21 H 0.3754 0.4115 0.5308 0.085 Uiso 1 1 calc R . .
C25 C 0.9388(8) 0.2319(6) 0.3920(4) 0.075(3) Uani 1 1 d . . .
H25 H 0.9833 0.2742 0.4012 0.090 Uiso 1 1 calc R . .
C28 C 0.7561(6) -0.0166(5) 0.2833(3) 0.053(2) Uani 1 1 d . . .
C3 C 0.5895(8) 0.2089(6) 0.1602(4) 0.078(3) Uani 1 1 d . . .
H3 H 0.6371 0.2176 0.1936 0.094 Uiso 1 1 calc R . .
C9 C 0.2872(6) -0.0066(5) 0.4208(3) 0.055(2) Uani 1 1 d . . .
C53 C 0.2274(6) 0.0322(4) 0.2553(3) 0.054(2) Uani 1 1 d . . .
H53 H 0.2719 0.0749 0.2557 0.065 Uiso 1 1 calc R . .
C39 C 0.8479(8) -0.0525(5) 0.4384(4) 0.082(3) Uani 1 1 d . . .
H39 H 0.9021 -0.0190 0.4323 0.098 Uiso 1 1 calc R . .
C51 C 0.5188(7) -0.1893(5) 0.2571(4) 0.072(3) Uani 1 1 d . . .
H51 H 0.5403 -0.1710 0.2237 0.086 Uiso 1 1 calc R . .
C17 C 0.6239(8) 0.3888(5) 0.5281(4) 0.079(3) Uani 1 1 d . . .
H17 H 0.6712 0.3620 0.5092 0.094 Uiso 1 1 calc R . .
C46 C 0.4504(6) -0.1469(4) 0.2836(3) 0.051(2) Uani 1 1 d . . .
C31 C 0.7927(7) -0.0708(6) 0.1772(4) 0.077(3) Uani 1 1 d . . .
H31 H 0.8044 -0.0892 0.1417 0.092 Uiso 1 1 calc R . .
C33 C 0.7767(7) -0.0939(5) 0.2763(4) 0.065(2) Uani 1 1 d . . .
H33 H 0.7795 -0.1279 0.3070 0.078 Uiso 1 1 calc R . .
C14 C 0.3614(8) -0.0501(5) 0.4544(4) 0.076(3) Uani 1 1 d . . .
H14 H 0.4302 -0.0314 0.4644 0.091 Uiso 1 1 calc R . .
C8 C 0.3061(7) 0.0707(5) 0.3993(3) 0.056(2) Uani 1 1 d . . .
C44 C 0.5067(9) -0.0137(6) 0.1038(4) 0.086(3) Uani 1 1 d . . .
H44 H 0.5609 0.0136 0.0906 0.103 Uiso 1 1 calc R . .
C23 C 0.9121(6) 0.1030(5) 0.3564(3) 0.062(2) Uani 1 1 d . . .
H23 H 0.9404 0.0589 0.3421 0.075 Uiso 1 1 calc R . .
C47 C 0.4199(7) -0.1752(6) 0.3327(4) 0.073(3) Uani 1 1 d . . .
H47 H 0.3732 -0.1474 0.3515 0.087 Uiso 1 1 calc R . .
C4 C 0.6247(11) 0.2074(6) 0.1075(6) 0.111(4) Uani 1 1 d . . .
H4 H 0.6965 0.2132 0.1053 0.133 Uiso 1 1 calc R . .
C34 C 0.7506(7) -0.0467(4) 0.4036(3) 0.053(2) Uani 1 1 d . . .
C12 C 0.2326(10) -0.1491(6) 0.4592(4) 0.092(3) Uani 1 1 d . . .
H12 H 0.2148 -0.1968 0.4732 0.110 Uiso 1 1 calc R . .
C36 C 0.6963(10) -0.1520(6) 0.4590(4) 0.090(3) Uani 1 1 d . . .
H36 H 0.6427 -0.1854 0.4661 0.109 Uiso 1 1 calc R . .
C43 C 0.4375(8) -0.0559(6) 0.0670(4) 0.074(3) Uani 1 1 d . . .
H43 H 0.4430 -0.0566 0.0282 0.089 Uiso 1 1 calc R . .
C19 C 0.5975(13) 0.4784(6) 0.5990(4) 0.095(4) Uani 1 1 d . . .
H19 H 0.6246 0.5127 0.6280 0.114 Uiso 1 1 calc R . .
C37 C 0.7925(12) -0.1559(6) 0.4916(4) 0.090(4) Uani 1 1 d . . .
H37 H 0.8070 -0.1925 0.5207 0.108 Uiso 1 1 calc R . .
C50 C 0.5564(8) -0.2597(6) 0.2803(5) 0.089(3) Uani 1 1 d . . .
H50 H 0.6037 -0.2883 0.2625 0.107 Uiso 1 1 calc R . .
C13 C 0.3355(9) -0.1214(6) 0.4734(4) 0.093(3) Uani 1 1 d . . .
H13 H 0.3868 -0.1512 0.4958 0.112 Uiso 1 1 calc R . .
C54 C 0.1205(6) 0.0432(6) 0.2514(3) 0.065(2) Uani 1 1 d . . .
H54 H 0.0924 0.0930 0.2483 0.079 Uiso 1 1 calc R . .
C6 C 0.4496(14) 0.1843(7) 0.0610(5) 0.120(5) Uani 1 1 d . . .
H6 H 0.4031 0.1734 0.0275 0.145 Uiso 1 1 calc R . .
C26 C 0.8340(9) 0.2338(5) 0.4006(4) 0.077(3) Uani 1 1 d . . .
H26 H 0.8076 0.2782 0.4156 0.092 Uiso 1 1 calc R . .
C30 C 0.7750(6) 0.0049(6) 0.1843(4) 0.071(3) Uani 1 1 d . . .
H30 H 0.7748 0.0388 0.1537 0.085 Uiso 1 1 calc R . .
C55 C 0.0536(6) -0.0202(6) 0.2521(4) 0.071(3) Uani 1 1 d . . .
H55 H -0.0191 -0.0136 0.2508 0.085 Uiso 1 1 calc R . .
C7 C 0.4103(9) 0.1868(6) 0.1133(5) 0.091(3) Uani 1 1 d . . .
H7 H 0.3384 0.1816 0.1152 0.109 Uiso 1 1 calc R . .
C10 C 0.1844(7) -0.0358(6) 0.4065(4) 0.080(3) Uani 1 1 d . . .
H10 H 0.1330 -0.0061 0.3840 0.096 Uiso 1 1 calc R . .
C49 C 0.5245(11) -0.2876(6) 0.3293(6) 0.103(4) Uani 1 1 d . . .
H49 H 0.5486 -0.3351 0.3445 0.123 Uiso 1 1 calc R . .
C56 C 0.0970(7) -0.0920(6) 0.2548(4) 0.076(3) Uani 1 1 d . . .
H56 H 0.0525 -0.1346 0.2547 0.091 Uiso 1 1 calc R . .
C18 C 0.6632(9) 0.4374(6) 0.5717(5) 0.096(4) Uani 1 1 d . . .
H18 H 0.7362 0.4422 0.5826 0.116 Uiso 1 1 calc R . .
C32 C 0.7935(7) -0.1209(6) 0.2221(5) 0.078(3) Uani 1 1 d . . .
H32 H 0.8052 -0.1733 0.2168 0.093 Uiso 1 1 calc R . .
C48 C 0.4598(10) -0.2459(7) 0.3538(5) 0.098(4) Uani 1 1 d . . .
H48 H 0.4390 -0.2645 0.3873 0.118 Uiso 1 1 calc R . .
C11 C 0.1573(9) -0.1074(7) 0.4249(5) 0.103(4) Uani 1 1 d . . .
H11 H 0.0891 -0.1269 0.4142 0.124 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.0702(2) 0.0532(2) 0.0623(2) 0.00241(17) 0.01261(17) 0.01009(17)
Ag1 0.0447(3) 0.0474(3) 0.0640(4) -0.0084(3) 0.0077(3) -0.0007(3)
P1 0.0428(11) 0.0491(12) 0.0522(13) -0.0023(10) 0.0080(10) 0.0025(9)
P2 0.0464(12) 0.0432(11) 0.0489(12) -0.0028(9) 0.0080(9) -0.0026(9)
S2 0.0491(12) 0.0571(13) 0.0525(13) 0.0003(10) 0.0123(10) 0.0004(9)
S1 0.0751(15) 0.0506(12) 0.0518(13) 0.0049(10) 0.0137(11) -0.0049(11)
S3 0.0764(16) 0.0598(14) 0.0869(18) -0.0194(12) 0.0364(13) -0.0089(12)
O3 0.055(4) 0.090(5) 0.083(4) -0.010(4) 0.023(3) 0.007(3)
O2 0.075(4) 0.076(4) 0.069(4) 0.007(3) 0.010(3) 0.010(3)
C5 0.218(17) 0.081(8) 0.067(9) -0.011(6) 0.056(11) -0.023(11)
C20 0.133(10) 0.075(7) 0.066(7) -0.011(5) 0.049(7) -0.010(7)
C40 0.030(4) 0.049(4) 0.048(5) 0.000(4) 0.014(3) 0.000(3)
C38 0.129(10) 0.093(9) 0.079(8) 0.021(7) -0.024(7) 0.014(8)
O1 0.088(5) 0.094(5) 0.087(5) 0.006(4) 0.006(4) -0.001(4)
C22 0.053(5) 0.050(5) 0.049(5) -0.002(4) 0.002(4) -0.004(4)
C45 0.050(5) 0.063(6) 0.075(6) 0.005(5) 0.014(4) -0.012(4)
C2 0.104(8) 0.044(5) 0.051(6) -0.001(4) 0.007(6) -0.001(5)
C24 0.074(6) 0.085(7) 0.059(6) -0.010(5) 0.016(5) -0.026(6)
C16 0.068(6) 0.042(5) 0.052(5) 0.008(4) 0.009(5) -0.004(4)
C27 0.046(5) 0.054(5) 0.058(5) -0.008(4) 0.019(4) 0.000(4)
C15 0.059(5) 0.047(5) 0.062(6) 0.015(4) 0.016(4) 0.012(4)
C57 0.032(5) 0.064(6) 0.089(7) -0.018(5) 0.019(4) -0.007(4)
C42 0.054(5) 0.088(7) 0.057(6) -0.014(5) 0.012(5) -0.004(5)
C41 0.055(5) 0.069(6) 0.060(6) -0.002(5) 0.011(4) -0.009(4)
C1 0.047(5) 0.059(5) 0.077(7) 0.006(5) 0.016(5) -0.005(4)
C52 0.052(5) 0.062(5) 0.038(4) -0.013(4) 0.007(4) -0.009(4)
C35 0.096(7) 0.074(7) 0.063(6) 0.011(5) 0.009(5) 0.004(6)
C29 0.061(6) 0.057(6) 0.071(7) -0.018(5) 0.017(5) 0.000(4)
C21 0.083(7) 0.067(6) 0.071(6) 0.006(5) 0.033(5) 0.005(5)
C25 0.057(6) 0.088(7) 0.077(7) -0.004(6) 0.005(5) -0.025(5)
C28 0.047(5) 0.051(5) 0.058(5) -0.004(4) 0.003(4) -0.002(4)
C3 0.082(7) 0.100(8) 0.059(7) 0.010(5) 0.030(5) -0.023(6)
C9 0.047(5) 0.070(6) 0.047(5) -0.009(4) 0.008(4) -0.010(4)
C53 0.047(5) 0.055(5) 0.061(6) -0.012(4) 0.009(4) 0.000(4)
C39 0.089(7) 0.067(6) 0.079(7) 0.016(5) -0.018(6) -0.005(5)
C51 0.072(6) 0.065(6) 0.073(6) -0.002(5) -0.007(5) 0.014(5)
C17 0.076(7) 0.073(7) 0.084(7) 0.007(6) 0.001(6) 0.013(5)
C46 0.049(5) 0.042(4) 0.058(5) 0.001(4) 0.002(4) -0.011(4)
C31 0.074(7) 0.090(8) 0.071(7) -0.022(6) 0.021(5) -0.003(6)
C33 0.080(6) 0.050(5) 0.066(6) -0.013(5) 0.012(5) 0.004(5)
C14 0.094(7) 0.069(6) 0.059(6) 0.010(5) -0.009(5) -0.027(5)
C8 0.075(6) 0.062(6) 0.036(5) 0.001(4) 0.020(4) 0.011(5)
C44 0.118(9) 0.097(8) 0.048(6) 0.005(5) 0.032(6) -0.033(7)
C23 0.037(5) 0.070(6) 0.081(6) -0.011(5) 0.014(4) 0.002(4)
C47 0.077(6) 0.072(7) 0.072(7) 0.007(5) 0.018(5) -0.017(5)
C4 0.151(12) 0.086(8) 0.105(10) -0.012(7) 0.053(10) -0.043(8)
C34 0.063(5) 0.048(5) 0.050(5) -0.002(4) 0.011(4) 0.007(4)
C12 0.110(9) 0.095(8) 0.073(7) 0.006(6) 0.019(7) -0.052(7)
C36 0.131(10) 0.078(7) 0.069(7) 0.014(6) 0.034(7) 0.006(7)
C43 0.096(8) 0.090(7) 0.042(5) 0.010(5) 0.027(5) 0.016(6)
C19 0.165(13) 0.069(7) 0.050(6) -0.003(5) 0.016(8) -0.019(8)
C37 0.153(11) 0.071(7) 0.049(6) 0.014(5) 0.023(7) 0.043(8)
C50 0.088(8) 0.067(7) 0.108(9) -0.002(6) -0.001(7) 0.025(6)
C13 0.117(9) 0.087(7) 0.067(7) 0.019(6) -0.015(6) -0.039(7)
C54 0.035(5) 0.098(7) 0.064(6) -0.009(5) 0.008(4) 0.014(5)
C6 0.204(16) 0.086(9) 0.061(9) -0.006(6) -0.011(10) -0.004(10)
C26 0.102(8) 0.051(5) 0.072(7) -0.010(5) -0.004(6) -0.002(5)
C30 0.063(6) 0.085(7) 0.069(7) -0.010(5) 0.024(5) 0.009(5)
C55 0.021(4) 0.115(8) 0.080(7) -0.031(6) 0.014(4) -0.002(5)
C7 0.123(9) 0.086(8) 0.058(7) -0.004(6) -0.004(7) 0.011(7)
C10 0.057(6) 0.092(8) 0.095(8) -0.002(6) 0.023(5) -0.017(5)
C49 0.145(12) 0.034(6) 0.119(11) 0.023(6) -0.010(9) -0.004(6)
C56 0.069(7) 0.074(7) 0.088(7) -0.032(5) 0.021(5) -0.017(5)
C18 0.101(9) 0.094(8) 0.082(8) -0.026(7) -0.020(7) -0.011(7)
C32 0.068(6) 0.063(6) 0.107(9) -0.029(6) 0.028(6) 0.003(5)
C48 0.127(11) 0.072(8) 0.091(9) 0.041(7) 0.003(7) -0.010(7)
C11 0.073(8) 0.119(10) 0.118(10) 0.001(8) 0.016(7) -0.045(7)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 S2 2.678(2) . ?
Pb1 S3 2.686(2) . ?
Pb1 S1 2.765(2) . ?
Ag1 P2 2.455(2) . ?
Ag1 P1 2.489(2) . ?
Ag1 S2 2.654(2) . ?
Ag1 S1 2.684(2) . ?
P1 C34 1.805(8) . ?
P1 C28 1.809(8) . ?
P1 C22 1.821(7) . ?
P2 C52 1.810(8) . ?
P2 C40 1.821(7) . ?
P2 C46 1.829(8) . ?
S2 C8 1.797(9) . ?
S1 C1 1.761(9) . ?
S3 C15 1.724(8) . ?
O3 C15 1.224(9) . ?
O2 C8 1.201(9) . ?
C5 C6 1.321(17) . ?
C5 C4 1.394(16) . ?
C5 H5 0.9300 . ?
C20 C19 1.361(14) . ?
C20 C21 1.402(13) . ?
C20 H20 0.9300 . ?
C40 C45 1.372(10) . ?
C40 C41 1.389(10) . ?
C38 C37 1.346(14) . ?
C38 C39 1.351(12) . ?
C38 H38 0.9300 . ?
O1 C1 1.200(9) . ?
C22 C27 1.362(10) . ?
C22 C23 1.409(10) . ?
C45 C44 1.389(11) . ?
C45 H45 0.9300 . ?
C2 C3 1.339(12) . ?
C2 C7 1.402(12) . ?
C2 C1 1.514(12) . ?
C24 C25 1.332(12) . ?
C24 C23 1.380(11) . ?
C24 H24 0.9300 . ?
C16 C17 1.368(11) . ?
C16 C21 1.383(11) . ?
C16 C15 1.504(11) . ?
C27 C26 1.403(11) . ?
C27 H27 0.9300 . ?
C57 C56 1.359(11) . ?
C57 C52 1.390(10) . ?
C57 H57 0.9300 . ?
C42 C43 1.366(11) . ?
C42 C41 1.371(10) . ?
C42 H42 0.9300 . ?
C41 H41 0.9300 . ?
C52 C53 1.378(10) . ?
C35 C34 1.353(11) . ?
C35 C36 1.401(12) . ?
C35 H35 0.9300 . ?
C29 C30 1.375(11) . ?
C29 C28 1.396(11) . ?
C29 H29 0.9300 . ?
C21 H21 0.9300 . ?
C25 C26 1.384(13) . ?
C25 H25 0.9300 . ?
C28 C33 1.377(10) . ?
C3 C4 1.387(14) . ?
C3 H3 0.9300 . ?
C9 C14 1.361(11) . ?
C9 C10 1.396(11) . ?
C9 C8 1.463(11) . ?
C53 C54 1.366(10) . ?
C53 H53 0.9300 . ?
C39 C34 1.379(11) . ?
C39 H39 0.9300 . ?
C51 C46 1.364(11) . ?
C51 C50 1.390(12) . ?
C51 H51 0.9300 . ?
C17 C18 1.361(12) . ?
C17 H17 0.9300 . ?
C46 C47 1.369(11) . ?
C31 C30 1.342(12) . ?
C31 C32 1.367(12) . ?
C31 H31 0.9300 . ?
C33 C32 1.410(11) . ?
C33 H33 0.9300 . ?
C14 C13 1.370(11) . ?
C14 H14 0.9300 . ?
C44 C43 1.350(12) . ?
C44 H44 0.9300 . ?
C23 H23 0.9300 . ?
C47 C48 1.386(13) . ?
C47 H47 0.9300 . ?
C4 H4 0.9300 . ?
C12 C11 1.360(14) . ?
C12 C13 1.387(13) . ?
C12 H12 0.9300 . ?
C36 C37 1.343(14) . ?
C36 H36 0.9300 . ?
C43 H43 0.9300 . ?
C19 C18 1.338(14) . ?
C19 H19 0.9300 . ?
C37 H37 0.9300 . ?
C50 C49 1.371(15) . ?
C50 H50 0.9300 . ?
C13 H13 0.9300 . ?
C54 C55 1.392(11) . ?
C54 H54 0.9300 . ?
C6 C7 1.404(16) . ?
C6 H6 0.9300 . ?
C26 H26 0.9300 . ?
C30 H30 0.9300 . ?
C55 C56 1.356(12) . ?
C55 H55 0.9300 . ?
C7 H7 0.9300 . ?
C10 C11 1.373(13) . ?
C10 H10 0.9300 . ?
C49 C48 1.298(15) . ?
C49 H49 0.9300 . ?
C56 H56 0.9300 . ?
C18 H18 0.9300 . ?
C32 H32 0.9300 . ?
C48 H48 0.9300 . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Pb1 S3 88.15(7) . . ?
S2 Pb1 S1 85.95(6) . . ?
S3 Pb1 S1 82.53(7) . . ?
P2 Ag1 P1 120.04(7) . . ?
P2 Ag1 S2 115.77(7) . . ?
P1 Ag1 S2 108.48(7) . . ?
P2 Ag1 S1 121.09(7) . . ?
P1 Ag1 S1 97.95(7) . . ?
S2 Ag1 S1 88.09(7) . . ?
C34 P1 C28 106.6(4) . . ?
C34 P1 C22 106.2(4) . . ?
C28 P1 C22 103.3(4) . . ?
C34 P1 Ag1 116.0(3) . . ?
C28 P1 Ag1 103.3(2) . . ?
C22 P1 Ag1 119.9(3) . . ?
C52 P2 C40 102.1(3) . . ?
C52 P2 C46 106.7(4) . . ?
C40 P2 C46 103.4(4) . . ?
C52 P2 Ag1 115.2(2) . . ?
C40 P2 Ag1 118.2(2) . . ?
C46 P2 Ag1 110.0(2) . . ?
C8 S2 Ag1 107.6(3) . . ?
C8 S2 Pb1 90.6(3) . . ?
Ag1 S2 Pb1 90.53(7) . . ?
C1 S1 Ag1 104.6(3) . . ?
C1 S1 Pb1 93.6(3) . . ?
Ag1 S1 Pb1 88.04(6) . . ?
C15 S3 Pb1 88.1(3) . . ?
C6 C5 C4 120.9(13) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C19 C20 C21 121.0(10) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C45 C40 C41 118.1(7) . . ?
C45 C40 P2 119.0(6) . . ?
C41 C40 P2 122.9(6) . . ?
C37 C38 C39 121.8(11) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C27 C22 C23 119.0(7) . . ?
C27 C22 P1 118.3(6) . . ?
C23 C22 P1 122.6(6) . . ?
C40 C45 C44 121.1(8) . . ?
C40 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C3 C2 C7 122.9(10) . . ?
C3 C2 C1 122.8(8) . . ?
C7 C2 C1 114.3(10) . . ?
C25 C24 C23 123.3(9) . . ?
C25 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
C17 C16 C21 117.9(8) . . ?
C17 C16 C15 123.2(8) . . ?
C21 C16 C15 118.9(8) . . ?
C22 C27 C26 119.8(8) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
O3 C15 C16 120.9(8) . . ?
O3 C15 S3 121.1(7) . . ?
C16 C15 S3 118.0(7) . . ?
C56 C57 C52 119.4(8) . . ?
C56 C57 H57 120.3 . . ?
C52 C57 H57 120.3 . . ?
C43 C42 C41 120.6(8) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C41 C40 120.3(8) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
O1 C1 C2 121.9(9) . . ?
O1 C1 S1 121.6(7) . . ?
C2 C1 S1 116.5(7) . . ?
C53 C52 C57 118.5(7) . . ?
C53 C52 P2 117.6(6) . . ?
C57 C52 P2 123.7(6) . . ?
C34 C35 C36 121.9(10) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C30 C29 C28 121.5(8) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C16 C21 C20 118.8(9) . . ?
C16 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C24 C25 C26 118.1(9) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C33 C28 C29 117.9(8) . . ?
C33 C28 P1 124.0(7) . . ?
C29 C28 P1 117.8(6) . . ?
C2 C3 C4 119.4(10) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C14 C9 C10 118.8(9) . . ?
C14 C9 C8 124.7(8) . . ?
C10 C9 C8 116.5(8) . . ?
C54 C53 C52 121.3(8) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C38 C39 C34 122.3(10) . . ?
C38 C39 H39 118.9 . . ?
C34 C39 H39 118.9 . . ?
C46 C51 C50 119.7(10) . . ?
C46 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C18 C17 C16 122.3(10) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C51 C46 C47 118.9(8) . . ?
C51 C46 P2 120.3(7) . . ?
C47 C46 P2 120.4(7) . . ?
C30 C31 C32 120.2(9) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C28 C33 C32 119.4(9) . . ?
C28 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C9 C14 C13 120.4(9) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
O2 C8 C9 125.4(8) . . ?
O2 C8 S2 118.7(7) . . ?
C9 C8 S2 115.9(6) . . ?
C43 C44 C45 119.7(9) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C24 C23 C22 118.8(8) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C46 C47 C48 118.8(10) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 H47 120.6 . . ?
C3 C4 C5 118.8(12) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C35 C34 C39 115.6(8) . . ?
C35 C34 P1 118.5(7) . . ?
C39 C34 P1 125.9(7) . . ?
C11 C12 C13 120.8(10) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C37 C36 C35 120.5(11) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C44 C43 C42 120.3(9) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C18 C19 C20 119.5(11) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C36 C37 C38 118.0(10) . . ?
C36 C37 H37 121.0 . . ?
C38 C37 H37 121.0 . . ?
C49 C50 C51 120.7(10) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C14 C13 C12 120.0(10) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C53 C54 C55 119.8(8) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C5 C6 C7 121.9(13) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C25 C26 C27 121.0(9) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C31 C30 C29 120.3(9) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C56 C55 C54 118.4(8) . . ?
C56 C55 H55 120.8 . . ?
C54 C55 H55 120.8 . . ?
C2 C7 C6 115.8(12) . . ?
C2 C7 H7 122.1 . . ?
C6 C7 H7 122.1 . . ?
C11 C10 C9 121.5(10) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C48 C49 C50 118.3(10) . . ?
C48 C49 H49 120.8 . . ?
C50 C49 H49 120.8 . . ?
C55 C56 C57 122.6(8) . . ?
C55 C56 H56 118.7 . . ?
C57 C56 H56 118.7 . . ?
C19 C18 C17 120.4(11) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C31 C32 C33 120.6(9) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C49 C48 C47 123.6(11) . . ?
C49 C48 H48 118.2 . . ?
C47 C48 H48 118.2 . . ?
C12 C11 C10 118.5(10) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        28.55
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.130