# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pbtp-cu
_database_code_depnum_ccdc_archive 'CCDC 936688'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            'Copper-lead thiolate cluster'
_chemical_formula_moiety         (PPh3)3Cu(SPh)7Pb
_chemical_formula_sum            'C97 H81 Cl3 Cu5 O6 P3 Pb S7'
_chemical_compound_source        Synthesized
_chemical_melting_point          ?

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            orange

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         2291.19

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration unk

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.6761(15)
_cell_length_b                   15.7459(16)
_cell_length_c                   24.799(2)
_cell_angle_alpha                74.232(9)
_cell_angle_beta                 75.087(8)
_cell_angle_gamma                60.183(10)
_cell_volume                     5055.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4574
_cell_measurement_theta_min      3.0505
_cell_measurement_theta_max      32.5614
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2292
_exptl_absorpt_coefficient_mu    3.012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4553
_exptl_absorpt_correction_T_max  0.5841
_exptl_absorpt_process_details   'CrysAlis Pro, Agilent Technologies Ltd.'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27344
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_sigmaI/netI    0.2519
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         32.44
_reflns_number_total             21606
_reflns_number_gt                17840
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis Pro, Agilent Technologies Ltd.'
_computing_cell_refinement       'CrysAlis Pro, Agilent Technologies Ltd.'
_computing_data_reduction        'CrysAlis Pro, Agilent Technologies Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 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)+(0.0827P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21606
_refine_ls_number_parameters     1029
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.2045
_refine_ls_R_factor_gt           0.0881
_refine_ls_wR_factor_ref         0.1860
_refine_ls_wR_factor_gt          0.1647
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_restrained_S_all      0.849
_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
Pb1 Pb 0.89665(3) 0.57415(3) 0.063231(15) 0.05351(16) Uani 1 1 d . . .
Cu5 Cu 0.77702(8) 0.66124(9) 0.23412(4) 0.0442(3) Uani 1 1 d . . .
Cu3 Cu 0.98328(9) 0.44668(10) 0.20773(5) 0.0512(3) Uani 1 1 d . . .
Cu1 Cu 0.75052(10) 0.41182(11) 0.33376(5) 0.0601(4) Uani 1 1 d . . .
Cu4 Cu 0.81262(10) 0.44214(11) 0.20170(5) 0.0580(4) Uani 1 1 d . . .
Cu2 Cu 0.96758(9) 0.40504(12) 0.33266(5) 0.0675(4) Uani 1 1 d . . .
S5 S 0.7839(2) 0.4776(2) 0.11331(11) 0.0622(8) Uani 1 1 d . . .
S3 S 0.9360(2) 0.3292(2) 0.25374(10) 0.0511(7) Uani 1 1 d . . .
S7 S 0.8163(2) 0.7008(2) 0.13415(9) 0.0518(7) Uani 1 1 d . . .
P3 P 0.69646(19) 0.79984(19) 0.27290(10) 0.0425(6) Uani 1 1 d . . .
S6 S 1.0559(2) 0.4788(2) 0.12056(10) 0.0554(7) Uani 1 1 d . . .
S2 S 0.92903(17) 0.55470(18) 0.26729(9) 0.0400(6) Uani 1 1 d . . .
S4 S 0.71015(18) 0.54995(19) 0.26253(9) 0.0444(6) Uani 1 1 d . . .
P2 P 1.12374(19) 0.3163(2) 0.34904(10) 0.0508(7) Uani 1 1 d . . .
S1 S 0.82700(18) 0.4267(2) 0.39315(9) 0.0475(7) Uani 1 1 d . . .
P1 P 0.6771(2) 0.3179(2) 0.34523(11) 0.0540(8) Uani 1 1 d . . .
C32 C 0.9921(10) 0.1420(9) 0.2373(5) 0.075(3) Uani 1 1 d . . .
H019 H 0.9259 0.1569 0.2506 0.090 Uiso 1 1 calc R . .
C90 C 0.9349(13) 0.2118(13) 0.0233(6) 0.121(2) Uani 1 1 d . . .
H020 H 0.9660 0.1575 0.0047 0.145 Uiso 1 1 calc R . .
C93 C 1.1299(9) 0.3772(10) 0.0870(4) 0.060(3) Uani 1 1 d . . .
C98 C 1.2268(10) 0.3521(11) 0.0632(4) 0.080(4) Uani 1 1 d . . .
H023 H 1.2548 0.3914 0.0646 0.096 Uiso 1 1 calc R . .
C60 C 1.0486(10) 0.6405(9) 0.2028(5) 0.071(3) Uani 1 1 d . . .
H024 H 1.0484 0.6181 0.1718 0.086 Uiso 1 1 calc R . .
OW2 O 0.5549(12) 0.6060(8) 0.0432(5) 0.172(6) Uani 1 1 d . . .
C76 C 0.3598(9) 0.9239(9) 0.3015(7) 0.081(4) Uani 1 1 d . . .
H032 H 0.2911 0.9487 0.3067 0.097 Uiso 1 1 calc R . .
C61 C 0.7351(7) 0.7743(8) 0.3418(4) 0.045(3) Uani 1 1 d . . .
C55 C 0.9989(8) 0.6178(8) 0.2562(4) 0.059(3) Uani 1 1 d . . .
C36 C 1.1187(8) 0.1904(8) 0.2108(4) 0.058(3) Uani 1 1 d D . .
H035 H 1.1418 0.2366 0.2058 0.069 Uiso 1 1 calc R . .
C81 C 0.6972(8) 0.7923(9) 0.1117(4) 0.061(3) Uani 1 1 d . . .
C16 C 0.4606(11) 0.3579(13) 0.5103(6) 0.106(3) Uani 1 1 d D . .
H039 H 0.4174 0.3685 0.5442 0.127 Uiso 1 1 calc R . .
C24 C 0.5152(8) 0.6371(9) 0.3108(5) 0.067(3) Uani 1 1 d . . .
H040 H 0.5394 0.6407 0.3403 0.080 Uiso 1 1 calc R . .
C73 C 0.5617(7) 0.8498(7) 0.2872(4) 0.045(3) Uani 1 1 d . . .
C17 C 0.4581(10) 0.4366(11) 0.4702(6) 0.095(5) Uani 1 1 d D . .
H042 H 0.4129 0.5008 0.4765 0.114 Uiso 1 1 calc R . .
C48 C 1.2528(8) 0.3660(11) 0.3827(5) 0.082(4) Uani 1 1 d D . .
H044 H 1.3057 0.3175 0.3635 0.099 Uiso 1 1 calc R . .
C92 C 0.8746(10) 0.2755(12) 0.1082(6) 0.086(4) Uani 1 1 d . . .
H048 H 0.8631 0.2641 0.1476 0.104 Uiso 1 1 calc R . .
C12 C 0.5137(9) 0.3564(11) 0.2990(4) 0.081(4) Uani 1 1 d . . .
H050 H 0.4798 0.3572 0.3358 0.097 Uiso 1 1 calc R . .
C80 C 0.5136(8) 0.8624(8) 0.2441(4) 0.065(3) Uani 1 1 d . . .
H051 H 0.5505 0.8466 0.2091 0.078 Uiso 1 1 calc R . .
C56 C 1.0040(11) 0.6563(11) 0.3007(5) 0.093(5) Uani 1 1 d . . .
H052 H 0.9712 0.6453 0.3368 0.112 Uiso 1 1 calc R . .
C47 C 1.2702(9) 0.4182(11) 0.4080(5) 0.083(4) Uani 1 1 d . . .
H053 H 1.3350 0.4051 0.4080 0.100 Uiso 1 1 calc R . .
C94 C 1.0904(10) 0.3156(8) 0.0848(4) 0.069(4) Uani 1 1 d . . .
H054 H 1.0252 0.3307 0.1013 0.083 Uiso 1 1 calc R . .
C11 C 0.4650(10) 0.3720(12) 0.2550(6) 0.099(5) Uani 1 1 d . . .
H056 H 0.3997 0.3820 0.2621 0.119 Uiso 1 1 calc R . .
C59 C 1.0967(12) 0.6949(14) 0.1963(8) 0.112(6) Uani 1 1 d . . .
H057 H 1.1264 0.7111 0.1601 0.135 Uiso 1 1 calc R . .
C71 C 0.6622(13) 1.0822(11) 0.2056(6) 0.095(5) Uani 1 1 d . . .
H060 H 0.6113 1.1470 0.2041 0.114 Uiso 1 1 calc R . .
C20 C 0.5434(9) 0.5996(11) 0.2179(5) 0.085(4) Uani 1 1 d . . .
H061 H 0.5866 0.5755 0.1858 0.102 Uiso 1 1 calc R . .
C15 C 0.5269(10) 0.2612(13) 0.5015(6) 0.106(3) Uani 1 1 d D . .
H062 H 0.5281 0.2061 0.5280 0.127 Uiso 1 1 calc R . .
C82 C 0.6772(13) 0.8900(13) 0.1001(6) 0.121(2) Uani 1 1 d . . .
H064 H 0.7254 0.9067 0.1022 0.145 Uiso 1 1 calc R . .
C88 C 0.8622(13) 0.3871(12) 0.0192(6) 0.121(2) Uani 1 1 d . . .
H065 H 0.8434 0.4501 -0.0027 0.145 Uiso 1 1 calc R . .
C25 C 0.8413(7) 0.3400(7) 0.4573(4) 0.045(3) Uani 1 1 d . . .
C43 C 1.1560(7) 0.3823(8) 0.3843(4) 0.051(3) Uani 1 1 d D . .
C41 C 1.2164(10) 0.0661(10) 0.4706(4) 0.074(4) Uani 1 1 d . . .
H069 H 1.2494 0.0426 0.5019 0.088 Uiso 1 1 calc R . .
C49 C 1.2207(7) 0.2914(8) 0.2870(4) 0.045(3) Uani 1 1 d . . .
C68 C 0.8081(10) 0.8908(10) 0.2082(5) 0.070(3) Uani 1 1 d . . .
H071 H 0.8595 0.8263 0.2096 0.085 Uiso 1 1 calc R . .
C53 C 1.2818(9) 0.3533(10) 0.1955(5) 0.063(3) Uani 1 1 d . . .
H072 H 1.2796 0.4072 0.1676 0.075 Uiso 1 1 calc R . .
C44 C 1.0810(8) 0.4555(9) 0.4129(4) 0.061(3) Uani 1 1 d . . .
H074 H 1.0160 0.4673 0.4147 0.073 Uiso 1 1 calc R . .
Cl3 Cl 0.2798(12) 0.885(2) 0.0825(13) 0.74(3) Uani 1 1 d . . .
C51 C 1.3557(10) 0.1799(10) 0.2301(6) 0.079(4) Uani 1 1 d . . .
H077 H 1.4025 0.1155 0.2251 0.095 Uiso 1 1 calc R . .
C2 C 0.8371(8) 0.1471(10) 0.3849(5) 0.068(3) Uani 1 1 d . . .
H078 H 0.8422 0.1873 0.4040 0.082 Uiso 1 1 calc R . .
C8 C 0.6546(9) 0.3414(8) 0.2352(4) 0.059(3) Uani 1 1 d . . .
H080 H 0.7205 0.3295 0.2282 0.070 Uiso 1 1 calc R . .
C45 C 1.0958(11) 0.5103(11) 0.4383(5) 0.085(5) Uani 1 1 d . . .
H083 H 1.0433 0.5588 0.4578 0.102 Uiso 1 1 calc R . .
C40 C 1.1826(10) 0.0107(11) 0.4574(5) 0.076(4) Uani 1 1 d . . .
H086 H 1.1928 -0.0512 0.4788 0.091 Uiso 1 1 calc R . .
C29 C 0.7741(10) 0.2566(10) 0.5390(5) 0.075(4) Uani 1 1 d . . .
H092 H 0.7218 0.2429 0.5581 0.090 Uiso 1 1 calc R . .
C21 C 0.4408(9) 0.6398(12) 0.2209(7) 0.109(3) Uani 1 1 d . . .
H093 H 0.4140 0.6455 0.1899 0.130 Uiso 1 1 calc R . .
C87 C 0.8461(8) 0.3749(10) 0.0781(4) 0.063(3) Uani 1 1 d . . .
C69 C 0.8277(11) 0.9696(13) 0.1781(6) 0.092(5) Uani 1 1 d . . .
H097 H 0.8901 0.9571 0.1573 0.110 Uiso 1 1 calc R . .
Cl2 Cl 0.0999(12) 0.9113(11) 0.0833(6) 0.375(8) Uani 1 1 d . . .
C63 C 0.7800(9) 0.6562(9) 0.4277(4) 0.069(4) Uani 1 1 d . . .
H105 H 0.7889 0.5955 0.4503 0.083 Uiso 1 1 calc R . .
C13 C 0.5883(8) 0.3257(9) 0.4106(4) 0.060(3) Uani 1 1 d D . .
C66 C 0.7532(8) 0.8347(8) 0.3608(4) 0.060(3) Uani 1 1 d . . .
H108 H 0.7408 0.8970 0.3392 0.072 Uiso 1 1 calc R . .
C75 C 0.4049(10) 0.9147(10) 0.3461(5) 0.086(4) Uani 1 1 d . . .
H109 H 0.3675 0.9348 0.3802 0.103 Uiso 1 1 calc R . .
C72 C 0.6415(10) 1.0043(10) 0.2349(5) 0.075(4) Uani 1 1 d . . .
H112 H 0.5781 1.0177 0.2543 0.090 Uiso 1 1 calc R . .
C3 C 0.9044(10) 0.0437(11) 0.3900(6) 0.085(4) Uani 1 1 d . . .
H116 H 0.9507 0.0163 0.4148 0.103 Uiso 1 1 calc R . .
C26 C 0.9249(8) 0.2972(8) 0.4818(4) 0.060(3) Uani 1 1 d . . .
H117 H 0.9773 0.3108 0.4627 0.072 Uiso 1 1 calc R . .
C7 C 0.6075(7) 0.3403(8) 0.2898(4) 0.046(3) Uani 1 1 d . . .
C54 C 1.2136(8) 0.3682(9) 0.2448(4) 0.055(3) Uani 1 1 d . . .
H132 H 1.1627 0.4317 0.2487 0.066 Uiso 1 1 calc R . .
C42 C 1.2022(8) 0.1548(10) 0.4385(4) 0.074(4) Uani 1 1 d . . .
H133 H 1.2278 0.1904 0.4475 0.089 Uiso 1 1 calc R . .
C28 C 0.8610(11) 0.2146(8) 0.5625(4) 0.069(4) Uani 1 1 d . . .
H136 H 0.8674 0.1733 0.5977 0.083 Uiso 1 1 calc R . .
C9 C 0.6088(10) 0.3594(10) 0.1902(5) 0.074(4) Uani 1 1 d . . .
H139 H 0.6420 0.3624 0.1534 0.089 Uiso 1 1 calc R . .
C35 C 1.1809(10) 0.0981(11) 0.1975(5) 0.087(4) Uani 1 1 d . . .
H140 H 1.2470 0.0829 0.1838 0.105 Uiso 1 1 calc R . .
C10 C 0.5154(11) 0.3725(11) 0.2005(5) 0.088(4) Uani 1 1 d . . .
H144 H 0.4842 0.3821 0.1706 0.105 Uiso 1 1 calc R . .
C31 C 1.0203(7) 0.2137(8) 0.2320(4) 0.048(3) Uani 1 1 d D . .
C27 C 0.9357(10) 0.2352(11) 0.5330(5) 0.087(5) Uani 1 1 d . . .
H152 H 0.9948 0.2071 0.5476 0.105 Uiso 1 1 calc R . .
C97 C 1.2846(10) 0.2681(14) 0.0368(6) 0.102(6) Uani 1 1 d . . .
H153 H 1.3507 0.2505 0.0214 0.123 Uiso 1 1 calc R . .
C19 C 0.5786(8) 0.5967(9) 0.2647(5) 0.057(3) Uani 1 1 d . . .
C67 C 0.7155(9) 0.9058(8) 0.2356(4) 0.056(3) Uani 1 1 d . . .
C33 C 1.0559(14) 0.0501(11) 0.2242(7) 0.110(5) Uani 1 1 d . . .
H159 H 1.0342 0.0027 0.2295 0.132 Uiso 1 1 calc R . .
C65 C 0.7896(9) 0.8081(10) 0.4111(5) 0.076(4) Uani 1 1 d . . .
H160 H 0.8073 0.8484 0.4221 0.091 Uiso 1 1 calc R . .
C83 C 0.5838(14) 0.9661(13) 0.0851(6) 0.121(2) Uani 1 1 d . . .
H163 H 0.5659 1.0336 0.0775 0.145 Uiso 1 1 calc R . .
C37 C 1.1509(7) 0.1952(8) 0.3925(4) 0.046(3) Uani 1 1 d . . .
C1 C 0.7623(8) 0.1873(10) 0.3502(4) 0.067(3) Uani 1 1 d . . .
C5 C 0.8326(13) 0.0265(11) 0.3250(6) 0.104(5) Uani 1 1 d . . .
H004 H 0.8322 -0.0124 0.3029 0.125 Uiso 1 1 calc R . .
C84 C 0.5179(14) 0.9245(14) 0.0829(6) 0.121(2) Uani 1 1 d . . .
H005 H 0.4555 0.9706 0.0730 0.145 Uiso 1 1 calc R . .
C79 C 0.4119(9) 0.8981(10) 0.2517(5) 0.082(4) Uani 1 1 d . . .
H006 H 0.3804 0.9040 0.2228 0.098 Uiso 1 1 calc R . .
C6 C 0.7625(9) 0.1253(9) 0.3222(5) 0.068(3) Uani 1 1 d . . .
H007 H 0.7131 0.1500 0.2998 0.081 Uiso 1 1 calc R . .
C30 C 0.7658(8) 0.3198(8) 0.4862(4) 0.052(3) Uani 1 1 d . . .
H008 H 0.7073 0.3484 0.4708 0.062 Uiso 1 1 calc R . .
C74 C 0.5023(9) 0.8766(9) 0.3377(5) 0.069(3) Uani 1 1 d . . .
H009 H 0.5333 0.8670 0.3677 0.082 Uiso 1 1 calc R . .
C39 C 1.1334(10) 0.0488(12) 0.4119(6) 0.090(4) Uani 1 1 d . . .
H010 H 1.1097 0.0117 0.4026 0.108 Uiso 1 1 calc R . .
C85 C 0.5370(9) 0.8313(12) 0.0933(6) 0.094(5) Uani 1 1 d . . .
H011 H 0.4913 0.8117 0.0908 0.113 Uiso 1 1 calc R . .
C86 C 0.6307(9) 0.7633(10) 0.1082(5) 0.073(4) Uani 1 1 d . . .
H012 H 0.6482 0.6959 0.1161 0.088 Uiso 1 1 calc R . .
C46 C 1.1907(13) 0.4927(10) 0.4346(4) 0.080(4) Uani 1 1 d . . .
H013 H 1.2028 0.5321 0.4505 0.096 Uiso 1 1 calc R . .
C38 C 1.1179(9) 0.1352(11) 0.3806(6) 0.078(4) Uani 1 1 d . . .
H014 H 1.0843 0.1573 0.3497 0.093 Uiso 1 1 calc R . .
C70 C 0.7545(15) 1.0657(11) 0.1794(7) 0.106(5) Uani 1 1 d . . .
H015 H 0.7684 1.1187 0.1624 0.127 Uiso 1 1 calc R . .
C18 C 0.5220(9) 0.4216(10) 0.4203(6) 0.073(3) Uani 1 1 d D . .
H016 H 0.5211 0.4757 0.3930 0.088 Uiso 1 1 calc R . .
C22 C 0.3805(11) 0.6707(12) 0.2690(7) 0.109(3) Uani 1 1 d . . .
H018 H 0.3129 0.6915 0.2717 0.130 Uiso 1 1 calc R . .
C57 C 1.0570(12) 0.7098(12) 0.2912(8) 0.101(5) Uani 1 1 d . . .
H022 H 1.0600 0.7337 0.3207 0.121 Uiso 1 1 calc R . .
C64 C 0.7991(9) 0.7150(11) 0.4457(4) 0.077(4) Uani 1 1 d . . .
H025 H 0.8189 0.6966 0.4812 0.092 Uiso 1 1 calc R . .
C52 C 1.3535(9) 0.2576(11) 0.1879(5) 0.067(3) Uani 1 1 d . . .
H029 H 1.3990 0.2465 0.1548 0.081 Uiso 1 1 calc R . .
C62 C 0.7467(8) 0.6817(8) 0.3756(4) 0.055(3) Uani 1 1 d . . .
H030 H 0.7328 0.6394 0.3635 0.066 Uiso 1 1 calc R . .
C50 C 1.2908(8) 0.1949(9) 0.2793(5) 0.061(3) Uani 1 1 d . . .
H036 H 1.2934 0.1412 0.3075 0.073 Uiso 1 1 calc R . .
C4 C 0.9037(11) -0.0148(11) 0.3611(6) 0.091(4) Uani 1 1 d . . .
H038 H 0.9495 -0.0818 0.3646 0.109 Uiso 1 1 calc R . .
C23 C 0.4141(10) 0.6724(12) 0.3125(7) 0.109(3) Uani 1 1 d . . .
H043 H 0.3699 0.6973 0.3441 0.130 Uiso 1 1 calc R . .
C14 C 0.5909(12) 0.2524(14) 0.4509(6) 0.106(3) Uani 1 1 d D . .
H017 H 0.6398 0.1889 0.4453 0.127 Uiso 1 1 calc R . .
C58 C 1.1039(14) 0.7266(12) 0.2387(9) 0.111(5) Uani 1 1 d . . .
H031 H 1.1414 0.7602 0.2322 0.134 Uiso 1 1 calc R . .
C91 C 0.9177(13) 0.1984(13) 0.0803(6) 0.121(2) Uani 1 1 d . . .
H046 H 0.9360 0.1344 0.1009 0.145 Uiso 1 1 calc R . .
C95 C 1.1477(15) 0.2309(12) 0.0579(6) 0.110(6) Uani 1 1 d . . .
H049 H 1.1213 0.1900 0.0570 0.133 Uiso 1 1 calc R . .
C34 C 1.1539(13) 0.0287(10) 0.2027(7) 0.099(5) Uani 1 1 d . . .
H055 H 1.1993 -0.0327 0.1923 0.119 Uiso 1 1 calc R . .
C96 C 1.2401(17) 0.2118(12) 0.0343(5) 0.102(6) Uani 1 1 d . . .
H058 H 1.2771 0.1581 0.0152 0.122 Uiso 1 1 calc R . .
C89 C 0.9069(13) 0.3035(12) -0.0062(6) 0.121(2) Uani 1 1 d . . .
H027 H 0.9178 0.3118 -0.0456 0.145 Uiso 1 1 calc R . .
C101 C 0.177(5) 0.945(4) 0.063(2) 0.35(2) Uiso 1 1 d . . .
H047 H 0.1473 1.0103 0.0735 0.420 Uiso 1 1 calc R . .
OW6 O 1.508(3) 0.025(3) 0.4605(13) 0.39(2) Uani 1 1 d . . .
OW4 O 1.553(5) 0.279(5) 0.0407(16) 0.64(4) Uani 1 1 d . . .
OW5 O 1.502(2) 0.1019(19) 0.3840(16) 0.357(18) Uani 1 1 d . . .
OW3 O 1.624(3) 0.382(3) -0.032(3) 0.65(5) Uani 1 1 d . . .
Cl1 Cl 0.191(2) 0.965(2) -0.0106(10) 0.69(2) Uani 1 1 d . . .
OW1 O 0.328(6) 0.754(8) 0.036(4) 0.76(5) Uiso 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
Pb1 S7 2.631(3) . ?
Pb1 S6 2.729(3) . ?
Pb1 S5 2.738(3) . ?
Cu5 P3 2.249(3) . ?
Cu5 S4 2.333(3) . ?
Cu5 S2 2.335(2) . ?
Cu5 S7 2.381(3) . ?
Cu3 S6 2.222(3) . ?
Cu3 S3 2.249(3) . ?
Cu3 S2 2.254(3) . ?
Cu3 Cu4 2.7543(18) . ?
Cu3 Cu2 2.9585(16) . ?
Cu1 P1 2.211(3) . ?
Cu1 S1 2.244(3) . ?
Cu1 S4 2.317(3) . ?
Cu4 S5 2.216(3) . ?
Cu4 S4 2.274(3) . ?
Cu4 S3 2.277(3) . ?
Cu2 P2 2.216(3) . ?
Cu2 S1 2.248(3) . ?
Cu2 S2 2.358(3) . ?
Cu2 S3 2.804(3) . ?
S5 C87 1.758(12) . ?
S3 C31 1.767(10) . ?
S7 C81 1.816(11) . ?
P3 C67 1.802(12) . ?
P3 C73 1.823(10) . ?
P3 C61 1.835(9) . ?
S6 C93 1.727(13) . ?
S2 C55 1.743(12) . ?
S4 C19 1.803(10) . ?
P2 C37 1.814(11) . ?
P2 C43 1.829(11) . ?
P2 C49 1.834(10) . ?
S1 C25 1.774(10) . ?
P1 C1 1.801(13) . ?
P1 C7 1.826(9) . ?
P1 C13 1.832(12) . ?
C32 C33 1.360(18) . ?
C32 C31 1.368(15) . ?
C32 H019 0.9300 . ?
C90 C89 1.33(2) . ?
C90 C91 1.348(18) . ?
C90 H020 0.9300 . ?
C93 C98 1.371(15) . ?
C93 C94 1.405(16) . ?
C98 C97 1.404(19) . ?
C98 H023 0.9300 . ?
C60 C59 1.355(19) . ?
C60 C55 1.407(15) . ?
C60 H024 0.9300 . ?
C76 C79 1.334(16) . ?
C76 C75 1.401(17) . ?
C76 H032 0.9300 . ?
C61 C66 1.337(14) . ?
C61 C62 1.419(14) . ?
C55 C56 1.431(15) . ?
C36 C31 1.383(11) . ?
C36 C35 1.364(16) . ?
C36 H035 0.9300 . ?
C81 C86 1.357(16) . ?
C81 C82 1.370(19) . ?
C16 C17 1.352(14) . ?
C16 C15 1.392(15) . ?
C16 H039 0.9300 . ?
C24 C19 1.373(14) . ?
C24 C23 1.388(15) . ?
C24 H040 0.9300 . ?
C73 C80 1.377(13) . ?
C73 C74 1.382(13) . ?
C17 C18 1.369(13) . ?
C17 H042 0.9300 . ?
C48 C47 1.318(16) . ?
C48 C43 1.399(12) . ?
C48 H044 0.9300 . ?
C92 C91 1.344(18) . ?
C92 C87 1.430(17) . ?
C92 H048 0.9300 . ?
C12 C7 1.329(13) . ?
C12 C11 1.390(15) . ?
C12 H050 0.9300 . ?
C80 C79 1.381(15) . ?
C80 H051 0.9300 . ?
C56 C57 1.395(19) . ?
C56 H052 0.9300 . ?
C47 C46 1.381(17) . ?
C47 H053 0.9300 . ?
C94 C95 1.418(19) . ?
C94 H054 0.9300 . ?
C11 C10 1.379(16) . ?
C11 H056 0.9300 . ?
C59 C58 1.33(2) . ?
C59 H057 0.9300 . ?
C71 C70 1.35(2) . ?
C71 C72 1.387(19) . ?
C71 H060 0.9300 . ?
C20 C19 1.390(14) . ?
C20 C21 1.394(16) . ?
C20 H061 0.9300 . ?
C15 C14 1.382(17) . ?
C15 H062 0.9300 . ?
C82 C83 1.42(2) . ?
C82 H064 0.9300 . ?
C88 C89 1.39(2) . ?
C88 C87 1.394(16) . ?
C88 H065 0.9300 . ?
C25 C30 1.353(14) . ?
C25 C26 1.359(13) . ?
C43 C44 1.371(14) . ?
C41 C42 1.347(16) . ?
C41 C40 1.361(17) . ?
C41 H069 0.9300 . ?
C49 C54 1.345(14) . ?
C49 C50 1.393(14) . ?
C68 C67 1.364(15) . ?
C68 C69 1.396(18) . ?
C68 H071 0.9300 . ?
C53 C52 1.389(16) . ?
C53 C54 1.389(14) . ?
C53 H072 0.9300 . ?
C44 C45 1.330(17) . ?
C44 H074 0.9300 . ?
Cl3 C101 1.54(5) . ?
C51 C50 1.362(15) . ?
C51 C52 1.369(17) . ?
C51 H077 0.9300 . ?
C2 C1 1.416(14) . ?
C2 C3 1.424(16) . ?
C2 H078 0.9300 . ?
C8 C7 1.365(12) . ?
C8 C9 1.370(14) . ?
C8 H080 0.9300 . ?
C45 C46 1.352(17) . ?
C45 H083 0.9300 . ?
C40 C39 1.359(16) . ?
C40 H086 0.9300 . ?
C29 C28 1.392(16) . ?
C29 C30 1.404(14) . ?
C29 H092 0.9300 . ?
C21 C22 1.354(19) . ?
C21 H093 0.9300 . ?
C69 C70 1.375(19) . ?
C69 H097 0.9300 . ?
Cl2 C101 1.46(6) . ?
C63 C64 1.310(17) . ?
C63 C62 1.401(13) . ?
C63 H105 0.9300 . ?
C13 C14 1.296(17) . ?
C13 C18 1.388(13) . ?
C66 C65 1.379(14) . ?
C66 H108 0.9300 . ?
C75 C74 1.315(15) . ?
C75 H109 0.9300 . ?
C72 C67 1.399(15) . ?
C72 H112 0.9300 . ?
C3 C4 1.318(17) . ?
C3 H116 0.9300 . ?
C26 C27 1.366(14) . ?
C26 H117 0.9300 . ?
C54 H132 0.9300 . ?
C42 C37 1.384(13) . ?
C42 H133 0.9300 . ?
C28 C27 1.349(17) . ?
C28 H136 0.9300 . ?
C9 C10 1.337(16) . ?
C9 H139 0.9300 . ?
C35 C34 1.32(2) . ?
C35 H140 0.9300 . ?
C10 H144 0.9300 . ?
C27 H152 0.9300 . ?
C97 C96 1.39(2) . ?
C97 H153 0.9300 . ?
C33 C34 1.39(2) . ?
C33 H159 0.9300 . ?
C65 C64 1.439(17) . ?
C65 H160 0.9300 . ?
C83 C84 1.49(2) . ?
C83 H163 0.9300 . ?
C37 C38 1.403(16) . ?
C1 C6 1.340(16) . ?
C5 C6 1.384(17) . ?
C5 C4 1.393(18) . ?
C5 H004 0.9300 . ?
C84 C85 1.31(2) . ?
C84 H005 0.9300 . ?
C79 H006 0.9300 . ?
C6 H007 0.9300 . ?
C30 H008 0.9300 . ?
C74 H009 0.9300 . ?
C39 C38 1.306(17) . ?
C39 H010 0.9300 . ?
C85 C86 1.393(15) . ?
C85 H011 0.9300 . ?
C86 H012 0.9300 . ?
C46 H013 0.9300 . ?
C38 H014 0.9300 . ?
C70 H015 0.9300 . ?
C18 H016 0.9300 . ?
C22 C23 1.329(19) . ?
C22 H018 0.9300 . ?
C57 C58 1.35(2) . ?
C57 H022 0.9300 . ?
C64 H025 0.9300 . ?
C52 H029 0.9300 . ?
C62 H030 0.9300 . ?
C50 H036 0.9300 . ?
C4 H038 0.9300 . ?
C23 H043 0.9300 . ?
C14 H017 0.9300 . ?
C58 H031 0.9300 . ?
C91 H046 0.9300 . ?
C95 C96 1.33(2) . ?
C95 H049 0.9300 . ?
C34 H055 0.9300 . ?
C96 H058 0.9300 . ?
C89 H027 0.9300 . ?
C101 Cl1 1.74(5) . ?
C101 H047 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S7 Pb1 S6 86.00(8) . . ?
S7 Pb1 S5 95.40(9) . . ?
S6 Pb1 S5 104.55(9) . . ?
P3 Cu5 S4 117.09(11) . . ?
P3 Cu5 S2 110.84(9) . . ?
S4 Cu5 S2 97.21(10) . . ?
P3 Cu5 S7 110.49(10) . . ?
S4 Cu5 S7 114.06(10) . . ?
S2 Cu5 S7 105.78(9) . . ?
S6 Cu3 S3 134.32(12) . . ?
S6 Cu3 S2 119.18(12) . . ?
S3 Cu3 S2 106.30(10) . . ?
S6 Cu3 Cu4 109.15(9) . . ?
S3 Cu3 Cu4 52.98(8) . . ?
S2 Cu3 Cu4 102.86(8) . . ?
S6 Cu3 Cu2 153.56(9) . . ?
S3 Cu3 Cu2 63.45(7) . . ?
S2 Cu3 Cu2 51.65(7) . . ?
Cu4 Cu3 Cu2 97.29(5) . . ?
P1 Cu1 S1 130.84(11) . . ?
P1 Cu1 S4 118.12(10) . . ?
S1 Cu1 S4 108.56(11) . . ?
S5 Cu4 S4 119.89(11) . . ?
S5 Cu4 S3 137.88(11) . . ?
S4 Cu4 S3 101.62(9) . . ?
S5 Cu4 Cu3 112.26(10) . . ?
S4 Cu4 Cu3 96.19(8) . . ?
S3 Cu4 Cu3 52.06(8) . . ?
P2 Cu2 S1 128.97(10) . . ?
P2 Cu2 S2 116.73(12) . . ?
S1 Cu2 S2 106.27(10) . . ?
P2 Cu2 S3 109.98(10) . . ?
S1 Cu2 S3 97.07(10) . . ?
S2 Cu2 S3 88.11(9) . . ?
P2 Cu2 Cu3 104.33(8) . . ?
S1 Cu2 Cu3 124.97(8) . . ?
S2 Cu2 Cu3 48.56(6) . . ?
S3 Cu2 Cu3 45.85(6) . . ?
C87 S5 Cu4 114.0(4) . . ?
C87 S5 Pb1 100.3(4) . . ?
Cu4 S5 Pb1 99.27(11) . . ?
C31 S3 Cu3 111.0(4) . . ?
C31 S3 Cu4 119.3(3) . . ?
Cu3 S3 Cu4 74.96(9) . . ?
C31 S3 Cu2 124.2(3) . . ?
Cu3 S3 Cu2 70.70(8) . . ?
Cu4 S3 Cu2 114.82(11) . . ?
C81 S7 Cu5 103.8(3) . . ?
C81 S7 Pb1 104.7(4) . . ?
Cu5 S7 Pb1 125.48(12) . . ?
C67 P3 C73 103.9(5) . . ?
C67 P3 C61 103.4(5) . . ?
C73 P3 C61 105.3(4) . . ?
C67 P3 Cu5 118.2(4) . . ?
C73 P3 Cu5 114.8(3) . . ?
C61 P3 Cu5 110.0(3) . . ?
C93 S6 Cu3 115.2(4) . . ?
C93 S6 Pb1 100.7(4) . . ?
Cu3 S6 Pb1 100.50(10) . . ?
C55 S2 Cu3 114.1(4) . . ?
C55 S2 Cu5 110.0(4) . . ?
Cu3 S2 Cu5 95.53(9) . . ?
C55 S2 Cu2 120.4(3) . . ?
Cu3 S2 Cu2 79.79(9) . . ?
Cu5 S2 Cu2 126.65(12) . . ?
C19 S4 Cu4 116.3(4) . . ?
C19 S4 Cu1 103.2(4) . . ?
Cu4 S4 Cu1 86.37(10) . . ?
C19 S4 Cu5 119.1(4) . . ?
Cu4 S4 Cu5 98.73(10) . . ?
Cu1 S4 Cu5 128.36(11) . . ?
C37 P2 C43 107.4(4) . . ?
C37 P2 C49 104.8(5) . . ?
C43 P2 C49 101.8(5) . . ?
C37 P2 Cu2 114.0(3) . . ?
C43 P2 Cu2 110.8(3) . . ?
C49 P2 Cu2 116.9(3) . . ?
C25 S1 Cu1 114.3(4) . . ?
C25 S1 Cu2 115.8(4) . . ?
Cu1 S1 Cu2 96.22(10) . . ?
C1 P1 C7 102.8(5) . . ?
C1 P1 C13 104.0(5) . . ?
C7 P1 C13 104.4(5) . . ?
C1 P1 Cu1 113.5(4) . . ?
C7 P1 Cu1 117.3(3) . . ?
C13 P1 Cu1 113.4(4) . . ?
C33 C32 C31 123.4(14) . . ?
C33 C32 H019 118.3 . . ?
C31 C32 H019 118.3 . . ?
C89 C90 C91 119.4(16) . . ?
C89 C90 H020 120.3 . . ?
C91 C90 H020 120.3 . . ?
C98 C93 C94 117.9(12) . . ?
C98 C93 S6 123.1(11) . . ?
C94 C93 S6 118.9(9) . . ?
C93 C98 C97 121.2(15) . . ?
C93 C98 H023 119.4 . . ?
C97 C98 H023 119.4 . . ?
C59 C60 C55 120.2(13) . . ?
C59 C60 H024 119.9 . . ?
C55 C60 H024 119.9 . . ?
C79 C76 C75 122.3(12) . . ?
C79 C76 H032 118.9 . . ?
C75 C76 H032 118.9 . . ?
C66 C61 C62 120.0(8) . . ?
C66 C61 P3 125.1(8) . . ?
C62 C61 P3 114.8(7) . . ?
C60 C55 C56 115.0(12) . . ?
C60 C55 S2 123.1(8) . . ?
C56 C55 S2 121.8(10) . . ?
C31 C36 C35 118.3(12) . . ?
C31 C36 H035 120.8 . . ?
C35 C36 H035 120.8 . . ?
C86 C81 C82 122.3(13) . . ?
C86 C81 S7 120.2(10) . . ?
C82 C81 S7 117.4(12) . . ?
C17 C16 C15 120.9(16) . . ?
C17 C16 H039 119.6 . . ?
C15 C16 H039 119.6 . . ?
C19 C24 C23 118.3(11) . . ?
C19 C24 H040 120.9 . . ?
C23 C24 H040 120.9 . . ?
C80 C73 C74 116.3(10) . . ?
C80 C73 P3 117.8(8) . . ?
C74 C73 P3 125.9(8) . . ?
C16 C17 C18 119.9(15) . . ?
C16 C17 H042 120.0 . . ?
C18 C17 H042 120.0 . . ?
C47 C48 C43 121.2(11) . . ?
C47 C48 H044 119.4 . . ?
C43 C48 H044 119.4 . . ?
C91 C92 C87 121.0(12) . . ?
C91 C92 H048 119.5 . . ?
C87 C92 H048 119.5 . . ?
C7 C12 C11 121.6(11) . . ?
C7 C12 H050 119.2 . . ?
C11 C12 H050 119.2 . . ?
C73 C80 C79 121.5(10) . . ?
C73 C80 H051 119.2 . . ?
C79 C80 H051 119.2 . . ?
C57 C56 C55 121.6(14) . . ?
C57 C56 H052 119.2 . . ?
C55 C56 H052 119.2 . . ?
C48 C47 C46 118.8(12) . . ?
C48 C47 H053 120.6 . . ?
C46 C47 H053 120.6 . . ?
C93 C94 C95 121.5(14) . . ?
C93 C94 H054 119.3 . . ?
C95 C94 H054 119.3 . . ?
C10 C11 C12 118.6(12) . . ?
C10 C11 H056 120.7 . . ?
C12 C11 H056 120.7 . . ?
C58 C59 C60 123.8(16) . . ?
C58 C59 H057 118.1 . . ?
C60 C59 H057 118.1 . . ?
C70 C71 C72 121.4(14) . . ?
C70 C71 H060 119.3 . . ?
C72 C71 H060 119.3 . . ?
C19 C20 C21 117.4(12) . . ?
C19 C20 H061 121.3 . . ?
C21 C20 H061 121.3 . . ?
C14 C15 C16 115.6(17) . . ?
C14 C15 H062 122.2 . . ?
C16 C15 H062 122.2 . . ?
C81 C82 C83 120.7(18) . . ?
C81 C82 H064 119.7 . . ?
C83 C82 H064 119.7 . . ?
C89 C88 C87 118.8(14) . . ?
C89 C88 H065 120.6 . . ?
C87 C88 H065 120.6 . . ?
C30 C25 C26 117.2(10) . . ?
C30 C25 S1 120.8(7) . . ?
C26 C25 S1 121.8(9) . . ?
C44 C43 C48 116.7(10) . . ?
C44 C43 P2 118.8(8) . . ?
C48 C43 P2 124.5(8) . . ?
C42 C41 C40 120.1(11) . . ?
C42 C41 H069 120.0 . . ?
C40 C41 H069 120.0 . . ?
C54 C49 C50 120.0(10) . . ?
C54 C49 P2 117.6(8) . . ?
C50 C49 P2 121.8(9) . . ?
C67 C68 C69 121.9(13) . . ?
C67 C68 H071 119.1 . . ?
C69 C68 H071 119.1 . . ?
C52 C53 C54 119.9(12) . . ?
C52 C53 H072 120.1 . . ?
C54 C53 H072 120.1 . . ?
C45 C44 C43 123.7(11) . . ?
C45 C44 H074 118.2 . . ?
C43 C44 H074 118.2 . . ?
C50 C51 C52 121.5(13) . . ?
C50 C51 H077 119.2 . . ?
C52 C51 H077 119.2 . . ?
C1 C2 C3 118.6(12) . . ?
C1 C2 H078 120.7 . . ?
C3 C2 H078 120.7 . . ?
C7 C8 C9 122.7(11) . . ?
C7 C8 H080 118.7 . . ?
C9 C8 H080 118.7 . . ?
C44 C45 C46 117.1(12) . . ?
C44 C45 H083 121.4 . . ?
C46 C45 H083 121.4 . . ?
C41 C40 C39 117.8(13) . . ?
C41 C40 H086 121.1 . . ?
C39 C40 H086 121.1 . . ?
C28 C29 C30 119.7(12) . . ?
C28 C29 H092 120.1 . . ?
C30 C29 H092 120.1 . . ?
C22 C21 C20 119.7(15) . . ?
C22 C21 H093 120.2 . . ?
C20 C21 H093 120.2 . . ?
C88 C87 C92 116.5(12) . . ?
C88 C87 S5 121.3(11) . . ?
C92 C87 S5 121.9(8) . . ?
C70 C69 C68 119.7(14) . . ?
C70 C69 H097 120.2 . . ?
C68 C69 H097 120.2 . . ?
C64 C63 C62 122.3(12) . . ?
C64 C63 H105 118.9 . . ?
C62 C63 H105 118.9 . . ?
C14 C13 C18 118.1(13) . . ?
C14 C13 P1 126.3(12) . . ?
C18 C13 P1 114.8(10) . . ?
C61 C66 C65 122.4(11) . . ?
C61 C66 H108 118.8 . . ?
C65 C66 H108 118.8 . . ?
C74 C75 C76 117.1(12) . . ?
C74 C75 H109 121.5 . . ?
C76 C75 H109 121.5 . . ?
C71 C72 C67 120.4(14) . . ?
C71 C72 H112 119.8 . . ?
C67 C72 H112 119.8 . . ?
C4 C3 C2 122.7(12) . . ?
C4 C3 H116 118.7 . . ?
C2 C3 H116 118.7 . . ?
C25 C26 C27 123.3(12) . . ?
C25 C26 H117 118.4 . . ?
C27 C26 H117 118.4 . . ?
C12 C7 C8 117.9(9) . . ?
C12 C7 P1 124.3(8) . . ?
C8 C7 P1 117.8(8) . . ?
C49 C54 C53 120.3(11) . . ?
C49 C54 H132 119.8 . . ?
C53 C54 H132 119.8 . . ?
C41 C42 C37 122.7(13) . . ?
C41 C42 H133 118.6 . . ?
C37 C42 H133 118.6 . . ?
C27 C28 C29 118.3(11) . . ?
C27 C28 H136 120.9 . . ?
C29 C28 H136 120.9 . . ?
C10 C9 C8 118.6(11) . . ?
C10 C9 H139 120.7 . . ?
C8 C9 H139 120.7 . . ?
C34 C35 C36 124.7(15) . . ?
C34 C35 H140 117.7 . . ?
C36 C35 H140 117.7 . . ?
C9 C10 C11 120.6(11) . . ?
C9 C10 H144 119.7 . . ?
C11 C10 H144 119.7 . . ?
C36 C31 C32 117.2(10) . . ?
C36 C31 S3 121.4(9) . . ?
C32 C31 S3 121.4(9) . . ?
C28 C27 C26 120.4(11) . . ?
C28 C27 H152 119.8 . . ?
C26 C27 H152 119.8 . . ?
C96 C97 C98 118.1(15) . . ?
C96 C97 H153 120.9 . . ?
C98 C97 H153 120.9 . . ?
C24 C19 C20 121.6(10) . . ?
C24 C19 S4 118.5(8) . . ?
C20 C19 S4 119.6(9) . . ?
C68 C67 C72 117.2(12) . . ?
C68 C67 P3 118.9(9) . . ?
C72 C67 P3 123.8(11) . . ?
C32 C33 C34 118.4(14) . . ?
C32 C33 H159 120.8 . . ?
C34 C33 H159 120.8 . . ?
C66 C65 C64 117.1(11) . . ?
C66 C65 H160 121.4 . . ?
C64 C65 H160 121.4 . . ?
C82 C83 C84 111.6(17) . . ?
C82 C83 H163 124.2 . . ?
C84 C83 H163 124.2 . . ?
C42 C37 C38 115.0(11) . . ?
C42 C37 P2 125.5(9) . . ?
C38 C37 P2 119.5(8) . . ?
C6 C1 C2 117.0(12) . . ?
C6 C1 P1 125.2(9) . . ?
C2 C1 P1 117.7(10) . . ?
C6 C5 C4 119.9(14) . . ?
C6 C5 H004 120.0 . . ?
C4 C5 H004 120.0 . . ?
C85 C84 C83 128.0(17) . . ?
C85 C84 H005 116.0 . . ?
C83 C84 H005 116.0 . . ?
C76 C79 C80 118.4(11) . . ?
C76 C79 H006 120.8 . . ?
C80 C79 H006 120.8 . . ?
C1 C6 C5 123.3(12) . . ?
C1 C6 H007 118.3 . . ?
C5 C6 H007 118.3 . . ?
C25 C30 C29 121.2(10) . . ?
C25 C30 H008 119.4 . . ?
C29 C30 H008 119.4 . . ?
C75 C74 C73 124.4(11) . . ?
C75 C74 H009 117.8 . . ?
C73 C74 H009 117.8 . . ?
C38 C39 C40 123.0(15) . . ?
C38 C39 H010 118.5 . . ?
C40 C39 H010 118.5 . . ?
C84 C85 C86 115.3(15) . . ?
C84 C85 H011 122.4 . . ?
C86 C85 H011 122.4 . . ?
C81 C86 C85 122.1(14) . . ?
C81 C86 H012 118.9 . . ?
C85 C86 H012 118.9 . . ?
C45 C46 C47 122.4(12) . . ?
C45 C46 H013 118.8 . . ?
C47 C46 H013 118.8 . . ?
C39 C38 C37 121.3(12) . . ?
C39 C38 H014 119.3 . . ?
C37 C38 H014 119.3 . . ?
C71 C70 C69 119.2(14) . . ?
C71 C70 H015 120.4 . . ?
C69 C70 H015 120.4 . . ?
C17 C18 C13 120.0(13) . . ?
C17 C18 H016 120.0 . . ?
C13 C18 H016 120.0 . . ?
C23 C22 C21 122.6(15) . . ?
C23 C22 H018 118.7 . . ?
C21 C22 H018 118.7 . . ?
C58 C57 C56 119.3(14) . . ?
C58 C57 H022 120.3 . . ?
C56 C57 H022 120.3 . . ?
C63 C64 C65 120.4(10) . . ?
C63 C64 H025 119.8 . . ?
C65 C64 H025 119.8 . . ?
C51 C52 C53 118.6(12) . . ?
C51 C52 H029 120.7 . . ?
C53 C52 H029 120.7 . . ?
C63 C62 C61 117.4(10) . . ?
C63 C62 H030 121.3 . . ?
C61 C62 H030 121.3 . . ?
C51 C50 C49 119.4(12) . . ?
C51 C50 H036 120.3 . . ?
C49 C50 H036 120.3 . . ?
C3 C4 C5 118.2(13) . . ?
C3 C4 H038 120.9 . . ?
C5 C4 H038 120.9 . . ?
C22 C23 C24 120.0(15) . . ?
C22 C23 H043 120.0 . . ?
C24 C23 H043 120.0 . . ?
C13 C14 C15 125.2(17) . . ?
C13 C14 H017 117.4 . . ?
C15 C14 H017 117.4 . . ?
C59 C58 C57 120.0(16) . . ?
C59 C58 H031 120.0 . . ?
C57 C58 H031 120.0 . . ?
C92 C91 C90 121.4(16) . . ?
C92 C91 H046 119.3 . . ?
C90 C91 H046 119.3 . . ?
C96 C95 C94 117.9(18) . . ?
C96 C95 H049 121.0 . . ?
C94 C95 H049 121.0 . . ?
C35 C34 C33 118.0(13) . . ?
C35 C34 H055 121.0 . . ?
C33 C34 H055 121.0 . . ?
C95 C96 C97 123.3(17) . . ?
C95 C96 H058 118.4 . . ?
C97 C96 H058 118.4 . . ?
C90 C89 C88 122.8(15) . . ?
C90 C89 H027 118.6 . . ?
C88 C89 H027 118.6 . . ?
Cl2 C101 Cl3 122(4) . . ?
Cl2 C101 Cl1 106(4) . . ?
Cl3 C101 Cl1 109(4) . . ?
Cl2 C101 H047 105.9 . . ?
Cl3 C101 H047 105.9 . . ?
Cl1 C101 H047 105.9 . . ?

_diffrn_measured_fraction_theta_max 0.893
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.839
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.120

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pbtp-cuy
_database_code_depnum_ccdc_archive 'CCDC 936689'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            'COPPERR-LEAD THIOLATE'
_chemical_formula_moiety         'C96 H80 Cu2 P4 Pb S4, C6 H6 S'
_chemical_formula_sum            'C102 H86 Cu2 P4 Pb S5'
_chemical_compound_source        SYNTHESISED
_chemical_melting_point          ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         296.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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_int_tables_number      2


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8133(7)
_cell_length_b                   13.2814(7)
_cell_length_c                   30.5065(15)
_cell_angle_alpha                100.487(4)
_cell_angle_beta                 90.174(4)
_cell_angle_gamma                118.261(5)
_cell_volume                     4472.4(4)
_cell_formula_units_Z            13
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2930
_cell_measurement_theta_min      3.0369
_cell_measurement_theta_max      29.1354
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1956
_exptl_absorpt_coefficient_mu    2.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74010
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlis Pro, Agilent Technologies Ltd'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XCalibur Eos, Oxford'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19385
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.1133
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         29.21
_reflns_number_total             15624
_reflns_number_gt                9986
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis Pro, Agilent Technologies Ltd'
_computing_cell_refinement       'CrysAlis Pro, Agilent Technologies Ltd'
_computing_data_reduction        'CrysAlis Pro, Agilent Technologies Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 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)+(0.0350P)²+0.2923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15624
_refine_ls_number_parameters     1005
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001

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 0.96209(3) 0.22065(2) 0.272755(11) 0.04520(11) Uani 1 1 d . . .
Cu1 Cu 0.82895(8) 0.18217(7) 0.37759(3) 0.0377(2) Uani 1 1 d . . .
Cu2 Cu 0.89363(8) 0.24965(7) 0.15985(3) 0.0415(2) Uani 1 1 d . . .
S1 S 0.75420(19) 0.07345(15) 0.30067(7) 0.0441(5) Uani 1 1 d . . .
P1 P 0.89011(17) 0.10472(16) 0.42604(7) 0.0370(5) Uani 1 1 d . . .
P3 P 0.70027(18) 0.17459(16) 0.13014(7) 0.0386(5) Uani 1 1 d . . .
P2 P 0.66281(17) 0.20988(16) 0.38968(7) 0.0369(5) Uani 1 1 d . . .
S2 S 0.97474(18) 0.36180(15) 0.35996(7) 0.0421(5) Uani 1 1 d . . .
S3 S 0.88553(18) 0.08372(16) 0.17991(7) 0.0443(5) Uani 1 1 d . . .
P4 P 1.05698(19) 0.36783(16) 0.12976(8) 0.0442(5) Uani 1 1 d . . .
S4 S 0.8727(2) 0.33431(16) 0.23468(7) 0.0490(6) Uani 1 1 d . . .
C61 C 0.7872(6) -0.0396(5) 0.4365(2) 0.0308(17) Uani 1 1 d . . .
C73 C 0.5320(6) 0.0737(6) 0.3962(3) 0.0335(17) Uani 1 1 d . . .
C43 C 1.1292(7) 0.4052(6) 0.3633(3) 0.044(2) Uani 1 1 d . . .
C19 C 1.0911(7) 0.2945(6) 0.0795(3) 0.046(2) Uani 1 1 d . . .
C67 C 0.6698(7) 0.3129(6) 0.4394(3) 0.040(2) Uani 1 1 d . . .
C55 C 0.9406(6) 0.1959(6) 0.4829(3) 0.0400(19) Uani 1 1 d . . .
C10 C 0.6733(9) 0.0535(11) -0.0224(4) 0.085(4) Uani 1 1 d . . .
H020 H 0.6707 0.0299 -0.0532 0.102 Uiso 1 1 calc R . .
C91 C 1.0052(7) 0.0542(6) 0.1709(3) 0.044(2) Uani 1 1 d . . .
C78 C 0.4925(7) -0.0244(6) 0.3617(3) 0.049(2) Uani 1 1 d . . .
H024 H 0.5288 -0.0192 0.3352 0.059 Uiso 1 1 calc R . .
C13 C 0.6403(8) 0.2747(7) 0.1388(3) 0.048(2) Uani 1 1 d . . .
C77 C 0.3985(8) -0.1300(7) 0.3670(3) 0.063(3) Uani 1 1 d . . .
H026 H 0.3730 -0.1954 0.3439 0.076 Uiso 1 1 calc R . .
C59 C 0.9522(7) 0.2214(7) 0.5630(3) 0.052(2) Uani 1 1 d . . .
H027 H 0.9368 0.1889 0.5884 0.062 Uiso 1 1 calc R . .
C96 C 1.0534(9) 0.0585(7) 0.1301(4) 0.068(3) Uani 1 1 d . . .
H028 H 1.0223 0.0771 0.1072 0.082 Uiso 1 1 calc R . .
C62 C 0.8181(7) -0.1255(6) 0.4374(3) 0.054(2) Uani 1 1 d . . .
H030 H 0.8960 -0.1096 0.4334 0.065 Uiso 1 1 calc R . .
C74 C 0.4741(7) 0.0615(6) 0.4345(3) 0.046(2) Uani 1 1 d . . .
H031 H 0.4979 0.1260 0.4579 0.055 Uiso 1 1 calc R . .
C50 C 1.0076(7) 0.0232(6) 0.3669(3) 0.051(2) Uani 1 1 d . . .
H032 H 0.9388 -0.0053 0.3477 0.061 Uiso 1 1 calc R . .
C58 C 1.0085(7) 0.3421(8) 0.5673(3) 0.060(2) Uani 1 1 d . . .
H033 H 1.0305 0.3912 0.5954 0.072 Uiso 1 1 calc R . .
C3 C 0.4974(10) -0.0337(9) 0.2135(4) 0.083(3) Uani 1 1 d . . .
H034 H 0.5005 -0.0301 0.2442 0.100 Uiso 1 1 calc R . .
C68 C 0.7269(8) 0.3209(7) 0.4786(3) 0.056(2) Uani 1 1 d . . .
H035 H 0.7623 0.2739 0.4788 0.067 Uiso 1 1 calc R . .
C64 C 0.6212(8) -0.2588(7) 0.4508(3) 0.065(3) Uani 1 1 d . . .
H036 H 0.5657 -0.3318 0.4555 0.078 Uiso 1 1 calc R . .
C37 C 0.9688(8) 0.4865(6) 0.2534(3) 0.048(2) Uani 1 1 d . C .
C7 C 0.6795(7) 0.1222(7) 0.0696(3) 0.046(2) Uani 1 1 d . . .
C4 C 0.4044(8) -0.1251(8) 0.1861(4) 0.064(3) Uani 1 1 d . . .
H039 H 0.3433 -0.1827 0.1979 0.077 Uiso 1 1 calc R . .
C48 C 1.1743(8) 0.3282(7) 0.3636(3) 0.056(2) Uani 1 1 d . . .
H040 H 1.1224 0.2506 0.3644 0.067 Uiso 1 1 calc R . .
C1 C 0.5841(7) 0.0490(6) 0.1502(3) 0.044(2) Uani 1 1 d . . .
C49 C 1.0171(7) 0.0847(6) 0.4099(3) 0.041(2) Uani 1 1 d . . .
C46 C 1.3726(8) 0.4789(8) 0.3615(3) 0.069(3) Uani 1 1 d . . .
H043 H 1.4531 0.5027 0.3596 0.083 Uiso 1 1 calc R . .
C75 C 0.3814(7) -0.0453(7) 0.4386(3) 0.060(3) Uani 1 1 d . . .
H044 H 0.3447 -0.0522 0.4650 0.072 Uiso 1 1 calc R . .
C6 C 0.4908(7) -0.0458(6) 0.1233(3) 0.049(2) Uani 1 1 d . . .
H045 H 0.4879 -0.0520 0.0924 0.058 Uiso 1 1 calc R . .
C8 C 0.6893(8) 0.0245(7) 0.0517(3) 0.063(3) Uani 1 1 d . . .
H049 H 0.6978 -0.0193 0.0706 0.075 Uiso 1 1 calc R . .
C54 C 1.1209(7) 0.1284(7) 0.4369(3) 0.055(2) Uani 1 1 d . . .
H050 H 1.1296 0.1714 0.4657 0.066 Uiso 1 1 calc R . .
C87 C 0.6793(9) -0.2515(7) 0.3129(4) 0.075(3) Uani 1 1 d . . .
H051 H 0.6559 -0.2946 0.3353 0.090 Uiso 1 1 calc R . .
C56 C 0.9983(8) 0.3181(6) 0.4882(3) 0.057(2) Uani 1 1 d . . .
H052 H 1.0138 0.3515 0.4631 0.068 Uiso 1 1 calc R . .
C25 C 1.0633(7) 0.4951(7) 0.1121(3) 0.050(2) Uani 1 1 d . . .
C86 C 0.6965(8) -0.1386(7) 0.3213(3) 0.064(3) Uani 1 1 d . . .
H054 H 0.6839 -0.1070 0.3493 0.077 Uiso 1 1 calc R . .
C47 C 1.2934(8) 0.3646(8) 0.3628(3) 0.069(3) Uani 1 1 d . . .
H055 H 1.3213 0.3116 0.3630 0.083 Uiso 1 1 calc R . .
C31 C 1.1919(7) 0.4306(6) 0.1684(3) 0.044(2) Uani 1 1 d . . .
C38 C 1.0898(8) 0.5343(7) 0.2632(3) 0.064(3) Uani 1 1 d . . .
H057 H 1.1231 0.4851 0.2619 0.077 Uiso 1 1 calc R . .
C60 C 0.9198(7) 0.1512(7) 0.5213(3) 0.045(2) Uani 1 1 d . . .
H058 H 0.8824 0.0706 0.5187 0.054 Uiso 1 1 calc R . .
C85 C 0.7318(6) -0.0724(6) 0.2891(3) 0.0394(19) Uani 1 1 d . . .
C72 C 0.6186(9) 0.3836(8) 0.4399(4) 0.074(3) Uani 1 1 d . . .
H060 H 0.5775 0.3796 0.4139 0.089 Uiso 1 1 calc R . .
C45 C 1.3307(9) 0.5563(7) 0.3630(3) 0.072(3) Uani 1 1 d . . .
H062 H 1.3840 0.6346 0.3639 0.087 Uiso 1 1 calc R . .
C92 C 1.0508(9) 0.0224(8) 0.2032(4) 0.074(3) Uani 1 1 d . . .
H063 H 1.0177 0.0153 0.2303 0.089 Uiso 1 1 calc R . .
C95 C 1.1462(11) 0.0356(9) 0.1233(5) 0.094(4) Uani 1 1 d . . .
H064 H 1.1781 0.0402 0.0960 0.113 Uiso 1 1 calc R . .
C18 C 0.7220(9) 0.3950(7) 0.1483(3) 0.063(3) Uani 1 1 d . . .
H065 H 0.8034 0.4203 0.1497 0.075 Uiso 1 1 calc R . .
C66 C 0.6708(7) -0.0653(7) 0.4436(3) 0.046(2) Uani 1 1 d . . .
H066 H 0.6477 -0.0087 0.4436 0.056 Uiso 1 1 calc R . .
C63 C 0.7355(8) -0.2357(7) 0.4441(3) 0.059(3) Uani 1 1 d . . .
H067 H 0.7578 -0.2929 0.4440 0.070 Uiso 1 1 calc R . .
C70 C 0.6857(11) 0.4651(8) 0.5177(4) 0.084(4) Uani 1 1 d . . .
H068 H 0.6916 0.5160 0.5441 0.101 Uiso 1 1 calc R . .
C12 C 0.6667(8) 0.1852(7) 0.0408(3) 0.058(2) Uani 1 1 d . . .
H069 H 0.6600 0.2514 0.0524 0.070 Uiso 1 1 calc R . .
C76 C 0.3434(8) -0.1400(8) 0.4047(4) 0.067(3) Uani 1 1 d . . .
H070 H 0.2800 -0.2113 0.4075 0.080 Uiso 1 1 calc R . .
C69 C 0.7348(9) 0.3945(8) 0.5177(3) 0.077(3) Uani 1 1 d . . .
H071 H 0.7732 0.3959 0.5439 0.092 Uiso 1 1 calc R . .
C30 C 1.0496(8) 0.5755(7) 0.1442(3) 0.066(3) Uani 1 1 d . . .
H072 H 1.0401 0.5647 0.1735 0.079 Uiso 1 1 calc R . .
C57 C 1.0311(8) 0.3874(7) 0.5296(3) 0.070(3) Uani 1 1 d . . .
H073 H 1.0701 0.4682 0.5324 0.084 Uiso 1 1 calc R . .
C52 C 1.2030(9) 0.0481(9) 0.3802(5) 0.081(4) Uani 1 1 d . . .
H074 H 1.2657 0.0360 0.3705 0.097 Uiso 1 1 calc R . .
C17 C 0.6816(12) 0.4748(9) 0.1555(4) 0.087(4) Uani 1 1 d . . .
H075 H 0.7368 0.5539 0.1611 0.105 Uiso 1 1 calc R . .
C2 C 0.5876(8) 0.0541(7) 0.1963(3) 0.066(3) Uani 1 1 d . . .
H076 H 0.6504 0.1164 0.2155 0.080 Uiso 1 1 calc R . .
C34 C 1.3815(9) 0.5191(9) 0.2337(4) 0.084(3) Uani 1 1 d . . .
H077 H 1.4439 0.5497 0.2563 0.100 Uiso 1 1 calc R . .
C88 C 0.6964(9) -0.3000(8) 0.2722(5) 0.079(4) Uani 1 1 d . . .
H078 H 0.6880 -0.3748 0.2668 0.095 Uiso 1 1 calc R . .
C29 C 1.0500(9) 0.6725(8) 0.1325(4) 0.077(3) Uani 1 1 d . . .
H079 H 1.0384 0.7254 0.1536 0.092 Uiso 1 1 calc R . .
C5 C 0.4019(8) -0.1314(7) 0.1408(4) 0.069(3) Uani 1 1 d . . .
H080 H 0.3392 -0.1943 0.1217 0.083 Uiso 1 1 calc R . .
C51 C 1.0999(10) 0.0042(8) 0.3524(4) 0.074(3) Uani 1 1 d . . .
H081 H 1.0922 -0.0386 0.3237 0.089 Uiso 1 1 calc R . .
C71 C 0.6285(11) 0.4629(8) 0.4801(5) 0.084(4) Uani 1 1 d . . .
H082 H 0.5959 0.5124 0.4803 0.101 Uiso 1 1 calc R . .
C65 C 0.5890(7) -0.1745(7) 0.4505(3) 0.058(2) Uani 1 1 d . . .
H083 H 0.5113 -0.1905 0.4550 0.070 Uiso 1 1 calc R . .
C22 C 1.1306(12) 0.1741(9) 0.0030(4) 0.089(4) Uani 1 1 d . . .
H084 H 1.1440 0.1323 -0.0222 0.107 Uiso 1 1 calc R . .
C90 C 0.7444(9) -0.1232(7) 0.2479(3) 0.071(3) Uani 1 1 d . . .
H086 H 0.7657 -0.0809 0.2253 0.085 Uiso 1 1 calc R . .
C42 C 0.9221(9) 0.5602(8) 0.2554(4) 0.086(4) Uani 1 1 d . . .
H087 H 0.8399 0.5295 0.2517 0.104 Uiso 1 1 calc R A 1
C33 C 1.3788(8) 0.5876(8) 0.2059(4) 0.075(3) Uani 1 1 d . . .
H088 H 1.4409 0.6635 0.2088 0.090 Uiso 1 1 calc R . .
C93 C 1.1460(11) 0.0003(9) 0.1961(5) 0.100(4) Uani 1 1 d . . .
H089 H 1.1781 -0.0183 0.2188 0.120 Uiso 1 1 calc R . .
C27 C 1.0816(11) 0.6093(9) 0.0581(4) 0.098(4) Uani 1 1 d . . .
H091 H 1.0916 0.6201 0.0289 0.117 Uiso 1 1 calc R . .
C9 C 0.6865(9) -0.0093(9) 0.0057(4) 0.083(3) Uani 1 1 d . . .
H092 H 0.6937 -0.0752 -0.0061 0.100 Uiso 1 1 calc R . .
C24 C 1.2045(8) 0.3101(8) 0.0741(4) 0.066(3) Uani 1 1 d . . .
H093 H 1.2674 0.3592 0.0961 0.079 Uiso 1 1 calc R . .
C11 C 0.6638(9) 0.1509(10) -0.0055(3) 0.081(3) Uani 1 1 d . . .
H094 H 0.6555 0.1942 -0.0247 0.098 Uiso 1 1 calc R . .
C44 C 1.2118(8) 0.5211(6) 0.3633(3) 0.052(2) Uani 1 1 d . . .
H095 H 1.1854 0.5755 0.3634 0.063 Uiso 1 1 calc R . .
C26 C 1.0807(9) 0.5137(7) 0.0699(4) 0.071(3) Uani 1 1 d . . .
H096 H 1.0922 0.4611 0.0486 0.086 Uiso 1 1 calc R . .
C20 C 1.0001(8) 0.2191(7) 0.0472(3) 0.062(3) Uani 1 1 d . . .
H097 H 0.9234 0.2072 0.0511 0.074 Uiso 1 1 calc R . .
C53 C 1.2117(8) 0.1094(9) 0.4220(4) 0.077(3) Uani 1 1 d . . .
H098 H 1.2812 0.1392 0.4410 0.093 Uiso 1 1 calc R . .
C36 C 1.1978(8) 0.3626(7) 0.1967(3) 0.054(2) Uani 1 1 d . . .
H099 H 1.1365 0.2864 0.1940 0.064 Uiso 1 1 calc R . .
C15 C 0.4843(11) 0.3281(13) 0.1465(4) 0.095(4) Uani 1 1 d . . .
H100 H 0.4037 0.3057 0.1466 0.114 Uiso 1 1 calc R . .
C89 C 0.7263(10) -0.2358(8) 0.2391(4) 0.094(4) Uani 1 1 d . . .
H103 H 0.7343 -0.2690 0.2106 0.113 Uiso 1 1 calc R . .
C14 C 0.5202(9) 0.2413(8) 0.1378(3) 0.069(3) Uani 1 1 d . . .
H104 H 0.4636 0.1625 0.1315 0.083 Uiso 1 1 calc R . .
C32 C 1.2837(8) 0.5446(7) 0.1730(3) 0.066(3) Uani 1 1 d . . .
H106 H 1.2816 0.5918 0.1543 0.080 Uiso 1 1 calc R . .
C39 C 1.1625(9) 0.6531(8) 0.2748(3) 0.078(3) Uani 1 1 d . C .
H107 H 1.2442 0.6837 0.2810 0.093 Uiso 1 1 calc R . .
C23 C 1.2221(11) 0.2506(9) 0.0351(4) 0.083(3) Uani 1 1 d . . .
H108 H 1.2988 0.2631 0.0307 0.100 Uiso 1 1 calc R . .
C28 C 1.0676(10) 0.6888(9) 0.0897(5) 0.092(4) Uani 1 1 d . . .
H109 H 1.0703 0.7544 0.0819 0.110 Uiso 1 1 calc R . .
C35 C 1.2931(8) 0.4057(8) 0.2286(3) 0.065(3) Uani 1 1 d . . .
H110 H 1.2973 0.3581 0.2467 0.078 Uiso 1 1 calc R . .
40 C 1.1150(12) 0.7255(8) 0.2772(5) 0.105(5) Uani 1 1 d . . .
H112 H 1.1625 0.8052 0.2884 0.127 Uiso 1 1 calc R B 1
C16 C 0.5651(15) 0.4430(12) 0.1546(4) 0.101(5) Uani 1 1 d . . .
H113 H 0.5405 0.4993 0.1595 0.121 Uiso 1 1 calc R . .
C94 C 1.1923(11) 0.0062(10) 0.1557(6) 0.101(5) Uani 1 1 d . . .
H114 H 1.2550 -0.0098 0.1505 0.121 Uiso 1 1 calc R . .
C41 C 0.9957(17) 0.6814(14) 0.2629(10) 0.088(7) Uani 0.79(4) 1 d P C 1
H41 H 0.9656 0.7306 0.2585 0.105 Uiso 0.79(4) 1 calc PR C 1
C41A C 0.995(7) 0.676(5) 0.292(4) 0.088(7) Uani 0.21(4) 1 d P C 2
H41A H 0.9688 0.7054 0.3168 0.105 Uiso 0.21(4) 1 calc PR C 2
C79 C 0.6098(8) 0.2511(7) 0.3445(2) 0.136(2) Uani 1 1 d G . .
C80 C 0.6930(6) 0.3523(7) 0.3317(3) 0.136(2) Uani 1 1 d G . .
H80 H 0.7706 0.3927 0.3455 0.163 Uiso 1 1 calc R . .
C81 C 0.6602(7) 0.3931(6) 0.2981(3) 0.136(2) Uani 1 1 d G . .
H81 H 0.7159 0.4607 0.2895 0.163 Uiso 1 1 calc R . .
C82 C 0.5442(8) 0.3327(7) 0.2774(2) 0.136(2) Uani 1 1 d G . .
H82 H 0.5223 0.3600 0.2550 0.163 Uiso 1 1 calc R . .
C83 C 0.4610(6) 0.2316(7) 0.2902(3) 0.136(2) Uani 1 1 d G . .
H83 H 0.3835 0.1912 0.2764 0.163 Uiso 1 1 calc R . .
C84 C 0.4938(7) 0.1908(6) 0.3238(3) 0.136(2) Uani 1 1 d G . .
H84 H 0.4381 0.1231 0.3324 0.163 Uiso 1 1 calc R . .
C21 C 1.0199(11) 0.1602(9) 0.0087(4) 0.084(3) Uani 1 1 d . . .
H123 H 0.9572 0.1110 -0.0134 0.100 Uiso 1 1 calc R . .
S5 S 0.5893(7) 0.4197(5) 0.0262(3) 0.125(4) Uani 0.504(8) 1 d P D 1
H01 H 0.4864 0.3654 0.0114 0.188 Uiso 0.504(8) 1 calc PR D 1
S6 S 0.4035(8) 0.5714(7) 0.0398(4) 0.169(5) Uani 0.496(8) 1 d PD D 2
H02 H 0.3585 0.6274 0.0576 0.253 Uiso 0.496(8) 1 calc PR D 2
C98 C 0.7351(17) 0.6432(19) 0.0764(11) 0.127(15) Uani 0.504(8) 1 d PG D 1
H98 H 0.7981 0.6283 0.0701 0.152 Uiso 0.504(8) 1 calc PR D 1
C97 C 0.620(2) 0.5604(16) 0.0584(10) 0.103(16) Uani 0.504(8) 1 d PG D 1
C102 C 0.5256(16) 0.5827(19) 0.0677(9) 0.149(17) Uani 0.504(8) 1 d PG D 1
H102 H 0.4484 0.5273 0.0557 0.178 Uiso 0.504(8) 1 calc PR D 1
C101 C 0.547(2) 0.688(2) 0.0951(9) 0.135(14) Uani 0.504(8) 1 d PG D 1
H101 H 0.4839 0.7027 0.1013 0.163 Uiso 0.504(8) 1 calc PR D 1
C100 C 0.662(3) 0.7706(17) 0.1131(9) 0.117(6) Uani 0.504(8) 1 d PG D 1
H10A H 0.6765 0.8409 0.1314 0.140 Uiso 0.504(8) 1 calc PR D 1
C99 C 0.7564(19) 0.7483(17) 0.1037(10) 0.117(6) Uani 0.504(8) 1 d PG D 1
H99 H 0.8336 0.8037 0.1158 0.140 Uiso 0.504(8) 1 calc PR D 1
C105 C 0.725(3) 0.609(3) 0.0644(11) 0.20(3) Uani 0.496(8) 1 d PG D 2
H105 H 0.7631 0.5659 0.0543 0.234 Uiso 0.496(8) 1 calc PR D 2
C104 C 0.608(3) 0.5693(19) 0.0481(10) 0.122(19) Uani 0.496(8) 1 d PG D 2
H10B H 0.5673 0.4995 0.0271 0.146 Uiso 0.496(8) 1 calc PR D 2
C103 C 0.5506(17) 0.634(2) 0.0632(10) 0.117(6) Uani 0.496(8) 1 d PGD D 2
C108 C 0.6108(18) 0.7380(18) 0.0946(9) 0.117(6) Uani 0.496(8) 1 d PGD D 2
H10C H 0.5726 0.7812 0.1047 0.140 Uiso 0.496(8) 1 calc PR D 2
C107 C 0.7281(18) 0.7779(19) 0.1109(9) 0.117(6) Uani 0.496(8) 1 d PG D 2
H10D H 0.7683 0.8476 0.1319 0.140 Uiso 0.496(8) 1 calc PR D 2
C106 C 0.7851(18) 0.713(3) 0.0958(11) 0.134(14) Uani 0.496(8) 1 d PG D 2
H10E H 0.8636 0.7400 0.1067 0.161 Uiso 0.496(8) 1 calc PR D 2


_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
Pb1 S4 2.685(2) . ?
Pb1 S1 2.708(2) . ?
Pb1 S2 2.918(2) . ?
Pb1 S3 2.951(2) . ?
Cu1 P1 2.273(2) . ?
Cu1 P2 2.345(2) . ?
Cu1 S2 2.392(2) . ?
Cu1 S1 2.440(2) . ?
Cu2 P4 2.261(2) . ?
Cu2 P3 2.296(2) . ?
Cu2 S3 2.349(2) . ?
Cu2 S4 2.430(2) . ?
S1 C85 1.784(7) . ?
P1 C49 1.825(7) . ?
P1 C61 1.829(7) . ?
P1 C55 1.839(8) . ?
P3 C13 1.808(8) . ?
P3 C7 1.822(8) . ?
P3 C1 1.844(8) . ?
P2 C79 1.812(5) . ?
P2 C67 1.818(8) . ?
P2 C73 1.839(7) . ?
S2 C43 1.777(8) . ?
S3 C91 1.765(8) . ?
P4 C31 1.827(8) . ?
P4 C19 1.832(8) . ?
P4 C25 1.832(8) . ?
S4 C37 1.774(8) . ?
C61 C62 1.377(9) . ?
C61 C66 1.391(10) . ?
C73 C74 1.381(10) . ?
C73 C78 1.390(9) . ?
C43 C48 1.394(10) . ?
C43 C44 1.396(9) . ?
C19 C20 1.365(11) . ?
C19 C24 1.383(11) . ?
C67 C68 1.360(11) . ?
C67 C72 1.376(11) . ?
C55 C60 1.379(10) . ?
C55 C56 1.405(9) . ?
C10 C9 1.359(13) . ?
C10 C11 1.363(12) . ?
C10 H020 0.9300 . ?
C91 C92 1.369(12) . ?
C91 C96 1.389(11) . ?
C78 C77 1.388(10) . ?
C78 H024 0.9300 . ?
C13 C14 1.383(11) . ?
C13 C18 1.407(10) . ?
C77 C76 1.346(12) . ?
C77 H026 0.9300 . ?
C59 C60 1.363(10) . ?
C59 C58 1.391(10) . ?
C59 H027 0.9300 . ?
C96 C95 1.367(13) . ?
C96 H028 0.9300 . ?
C62 C63 1.395(10) . ?
C62 H030 0.9300 . ?
C74 C75 1.381(10) . ?
C74 H031 0.9300 . ?
C50 C51 1.379(11) . ?
C50 C49 1.383(11) . ?
C50 H032 0.9300 . ?
C58 C57 1.363(12) . ?
C58 H033 0.9300 . ?
C3 C4 1.359(12) . ?
C3 C2 1.385(11) . ?
C3 H034 0.9300 . ?
C68 C69 1.368(11) . ?
C68 H035 0.9300 . ?
C64 C65 1.366(10) . ?
C64 C63 1.371(11) . ?
C64 H036 0.9300 . ?
C37 C42 1.361(11) . ?
C37 C38 1.376(11) . ?
C7 C12 1.376(11) . ?
C7 C8 1.376(10) . ?
C4 C5 1.369(12) . ?
C4 H039 0.9300 . ?
C48 C47 1.367(11) . ?
C48 H040 0.9300 . ?
C1 C6 1.371(10) . ?
C1 C2 1.396(11) . ?
C49 C54 1.368(11) . ?
C46 C45 1.360(11) . ?
C46 C47 1.378(11) . ?
C46 H043 0.9300 . ?
C75 C76 1.354(12) . ?
C75 H044 0.9300 . ?
C6 C5 1.369(11) . ?
C6 H045 0.9300 . ?
C8 C9 1.390(13) . ?
C8 H049 0.9300 . ?
C54 C53 1.366(11) . ?
C54 H050 0.9300 . ?
C87 C88 1.360(13) . ?
C87 C86 1.382(10) . ?
C87 H051 0.9300 . ?
C56 C57 1.350(11) . ?
C56 H052 0.9300 . ?
C25 C26 1.353(12) . ?
C25 C30 1.388(11) . ?
C86 C85 1.374(10) . ?
C86 H054 0.9300 . ?
C47 H055 0.9300 . ?
C31 C36 1.383(10) . ?
C31 C32 1.390(10) . ?
C38 C39 1.373(11) . ?
C38 H057 0.9300 . ?
C60 H058 0.9300 . ?
C85 C90 1.363(10) . ?
C72 C71 1.426(13) . ?
C72 H060 0.9300 . ?
C45 C44 1.367(12) . ?
C45 H062 0.9300 . ?
C92 C93 1.392(13) . ?
C92 H063 0.9300 . ?
C95 C94 1.353(16) . ?
C95 H064 0.9300 . ?
C18 C17 1.369(12) . ?
C18 H065 0.9300 . ?
C66 C65 1.385(10) . ?
C66 H066 0.9300 . ?
C63 H067 0.9300 . ?
C70 C69 1.354(13) . ?
C70 C71 1.349(14) . ?
C70 H068 0.9300 . ?
C12 C11 1.399(12) . ?
C12 H069 0.9300 . ?
C76 H070 0.9300 . ?
C69 H071 0.9300 . ?
C30 C29 1.397(11) . ?
C30 H072 0.9300 . ?
C57 H073 0.9300 . ?
C52 C53 1.354(14) . ?
C52 C51 1.375(14) . ?
C52 H074 0.9300 . ?
C17 C16 1.343(15) . ?
C17 H075 0.9300 . ?
C2 H076 0.9300 . ?
C34 C33 1.364(13) . ?
C34 C35 1.369(12) . ?
C34 H077 0.9300 . ?
C88 C89 1.378(14) . ?
C88 H078 0.9300 . ?
C29 C28 1.363(14) . ?
C29 H079 0.9300 . ?
C5 H080 0.9300 . ?
C51 H081 0.9300 . ?
C71 H082 0.9300 . ?
C65 H083 0.9300 . ?
C22 C21 1.358(14) . ?
C22 C23 1.367(15) . ?
C22 H084 0.9300 . ?
C90 C89 1.373(11) . ?
C90 H086 0.9300 . ?
C42 C41 1.400(17) . ?
C42 C41A 1.58(8) . ?
C42 H087 0.9300 . ?
C33 C32 1.393(12) . ?
C33 H088 0.9300 . ?
C93 C94 1.370(16) . ?
C93 H089 0.9300 . ?
C27 C28 1.373(13) . ?
C27 C26 1.377(11) . ?
C27 H091 0.9300 . ?
C9 H092 0.9300 . ?
C24 C23 1.385(12) . ?
C24 H093 0.9300 . ?
C11 H094 0.9300 . ?
C44 H095 0.9300 . ?
C26 H096 0.9300 . ?
C20 C21 1.382(12) . ?
C20 H097 0.9300 . ?
C53 H098 0.9300 . ?
C36 C35 1.377(11) . ?
C36 H099 0.9300 . ?
C15 C16 1.351(14) . ?
C15 C14 1.415(12) . ?
C15 H100 0.9300 . ?
C89 H103 0.9300 . ?
C14 H104 0.9300 . ?
C32 H106 0.9300 . ?
C39 40 1.353(12) . ?
C39 H107 0.9300 . ?
C23 H108 0.9300 . ?
C28 H109 0.9300 . ?
C35 H110 0.9300 . ?
40 C41 1.39(2) . ?
40 C41A 1.46(8) . ?
40 H112 0.9300 . ?
C16 H113 0.9300 . ?
C94 H114 0.9300 . ?
C41 H41 0.9300 . ?
C41A H41A 0.9300 . ?
C79 C80 1.3900 . ?
C79 C84 1.3900 . ?
C80 C81 1.3900 . ?
C80 H80 0.9300 . ?
C81 C82 1.3900 . ?
C81 H81 0.9300 . ?
C82 C83 1.3900 . ?
C82 H82 0.9300 . ?
C83 C84 1.3900 . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C21 H123 0.9300 . ?
S5 C97 1.802(16) . ?
S5 H01 1.2000 . ?
S6 C103 1.746(15) . ?
S6 H02 1.2000 . ?
C98 C97 1.3900 . ?
C98 C99 1.3900 . ?
C98 H98 0.9300 . ?
C97 C102 1.3900 . ?
C102 C101 1.3900 . ?
C102 H102 0.9300 . ?
C101 C100 1.3900 . ?
C101 H101 0.9300 . ?
C100 C99 1.3900 . ?
C100 H10A 0.9300 . ?
C99 H99 0.9300 . ?
C105 C104 1.3900 . ?
C105 C106 1.3900 . ?
C105 H105 0.9300 . ?
C104 C103 1.3900 . ?
C104 H10B 0.9300 . ?
C103 C108 1.3900 . ?
C108 C107 1.3900 . ?
C108 H10C 0.9300 . ?
C107 C106 1.3900 . ?
C107 H10D 0.9300 . ?
C106 H10E 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
S4 Pb1 S1 95.51(7) . . ?
S4 Pb1 S2 89.04(6) . . ?
S1 Pb1 S2 80.08(6) . . ?
S4 Pb1 S3 77.14(6) . . ?
S1 Pb1 S3 91.37(6) . . ?
S2 Pb1 S3 163.05(6) . . ?
P1 Cu1 P2 120.39(8) . . ?
P1 Cu1 S2 117.49(8) . . ?
P2 Cu1 S2 103.90(7) . . ?
P1 Cu1 S1 119.20(8) . . ?
P2 Cu1 S1 94.07(8) . . ?
S2 Cu1 S1 97.12(7) . . ?
P4 Cu2 P3 125.27(9) . . ?
P4 Cu2 S3 118.38(8) . . ?
P3 Cu2 S3 100.50(8) . . ?
P4 Cu2 S4 114.60(8) . . ?
P3 Cu2 S4 97.37(8) . . ?
S3 Cu2 S4 94.89(8) . . ?
C85 S1 Cu1 115.9(3) . . ?
C85 S1 Pb1 110.8(3) . . ?
Cu1 S1 Pb1 89.65(7) . . ?
C49 P1 C61 101.1(3) . . ?
C49 P1 C55 103.6(4) . . ?
C61 P1 C55 102.6(3) . . ?
C49 P1 Cu1 114.0(3) . . ?
C61 P1 Cu1 119.7(2) . . ?
C55 P1 Cu1 113.7(2) . . ?
C13 P3 C7 104.4(4) . . ?
C13 P3 C1 101.2(4) . . ?
C7 P3 C1 103.2(4) . . ?
C13 P3 Cu2 115.7(3) . . ?
C7 P3 Cu2 112.8(3) . . ?
C1 P3 Cu2 117.8(3) . . ?
C79 P2 C67 103.9(4) . . ?
C79 P2 C73 103.1(4) . . ?
C67 P2 C73 102.1(3) . . ?
C79 P2 Cu1 115.9(3) . . ?
C67 P2 Cu1 118.7(3) . . ?
C73 P2 Cu1 111.2(2) . . ?
C43 S2 Cu1 122.6(3) . . ?
C43 S2 Pb1 84.9(3) . . ?
Cu1 S2 Pb1 85.76(6) . . ?
C91 S3 Cu2 119.6(3) . . ?
C91 S3 Pb1 99.3(3) . . ?
Cu2 S3 Pb1 87.26(6) . . ?
C31 P4 C19 103.7(4) . . ?
C31 P4 C25 103.5(4) . . ?
C19 P4 C25 102.3(4) . . ?
C31 P4 Cu2 111.8(3) . . ?
C19 P4 Cu2 114.6(3) . . ?
C25 P4 Cu2 119.2(3) . . ?
C37 S4 Cu2 115.9(3) . . ?
C37 S4 Pb1 108.0(3) . . ?
Cu2 S4 Pb1 91.99(7) . . ?
C62 C61 C66 117.7(7) . . ?
C62 C61 P1 123.6(6) . . ?
C66 C61 P1 118.7(6) . . ?
C74 C73 C78 117.8(7) . . ?
C74 C73 P2 123.5(6) . . ?
C78 C73 P2 118.6(6) . . ?
C48 C43 C44 116.7(8) . . ?
C48 C43 S2 123.7(6) . . ?
C44 C43 S2 119.5(7) . . ?
C20 C19 C24 119.5(9) . . ?
C20 C19 P4 118.4(7) . . ?
C24 C19 P4 122.1(7) . . ?
C68 C67 C72 117.2(8) . . ?
C68 C67 P2 119.5(6) . . ?
C72 C67 P2 123.3(8) . . ?
C60 C55 C56 117.3(8) . . ?
C60 C55 P1 123.6(6) . . ?
C56 C55 P1 119.0(6) . . ?
C9 C10 C11 120.3(10) . . ?
C9 C10 H020 119.8 . . ?
C11 C10 H020 119.8 . . ?
C92 C91 C96 117.8(8) . . ?
C92 C91 S3 121.2(7) . . ?
C96 C91 S3 121.0(7) . . ?
C73 C78 C77 119.6(8) . . ?
C73 C78 H024 120.2 . . ?
C77 C78 H024 120.2 . . ?
C14 C13 C18 117.9(8) . . ?
C14 C13 P3 124.7(7) . . ?
C18 C13 P3 117.4(7) . . ?
C76 C77 C78 121.7(8) . . ?
C76 C77 H026 119.2 . . ?
C78 C77 H026 119.2 . . ?
C60 C59 C58 119.3(8) . . ?
C60 C59 H027 120.3 . . ?
C58 C59 H027 120.3 . . ?
C95 C96 C91 120.8(10) . . ?
C95 C96 H028 119.6 . . ?
C91 C96 H028 119.6 . . ?
C61 C62 C63 121.7(8) . . ?
C61 C62 H030 119.2 . . ?
C63 C62 H030 119.2 . . ?
C75 C74 C73 120.8(7) . . ?
C75 C74 H031 119.6 . . ?
C73 C74 H031 119.6 . . ?
C51 C50 C49 120.3(9) . . ?
C51 C50 H032 119.8 . . ?
C49 C50 H032 119.8 . . ?
C57 C58 C59 119.2(8) . . ?
C57 C58 H033 120.4 . . ?
C59 C58 H033 120.4 . . ?
C4 C3 C2 121.0(10) . . ?
C4 C3 H034 119.5 . . ?
C2 C3 H034 119.5 . . ?
C67 C68 C69 123.4(9) . . ?
C67 C68 H035 118.3 . . ?
C69 C68 H035 118.3 . . ?
C65 C64 C63 119.9(8) . . ?
C65 C64 H036 120.1 . . ?
C63 C64 H036 120.1 . . ?
C42 C37 C38 118.3(8) . . ?
C42 C37 S4 118.5(7) . . ?
C38 C37 S4 123.0(7) . . ?
C12 C7 C8 118.4(8) . . ?
C12 C7 P3 121.3(7) . . ?
C8 C7 P3 119.9(7) . . ?
C3 C4 C5 119.2(9) . . ?
C3 C4 H039 120.4 . . ?
C5 C4 H039 120.4 . . ?
C47 C48 C43 121.2(8) . . ?
C47 C48 H040 119.4 . . ?
C43 C48 H040 119.4 . . ?
C6 C1 C2 117.8(8) . . ?
C6 C1 P3 124.6(7) . . ?
C2 C1 P3 117.6(6) . . ?
C54 C49 C50 118.5(7) . . ?
C54 C49 P1 124.4(7) . . ?
C50 C49 P1 117.1(6) . . ?
C45 C46 C47 118.7(9) . . ?
C45 C46 H043 120.7 . . ?
C47 C46 H043 120.7 . . ?
C76 C75 C74 120.8(9) . . ?
C76 C75 H044 119.6 . . ?
C74 C75 H044 119.6 . . ?
C5 C6 C1 121.6(9) . . ?
C5 C6 H045 119.2 . . ?
C1 C6 H045 119.2 . . ?
C7 C8 C9 120.6(9) . . ?
C7 C8 H049 119.7 . . ?
C9 C8 H049 119.7 . . ?
C53 C54 C49 120.5(9) . . ?
C53 C54 H050 119.7 . . ?
C49 C54 H050 119.7 . . ?
C88 C87 C86 120.5(10) . . ?
C88 C87 H051 119.7 . . ?
C86 C87 H051 119.7 . . ?
C57 C56 C55 120.4(8) . . ?
C57 C56 H052 119.8 . . ?
C55 C56 H052 119.8 . . ?
C26 C25 C30 119.5(8) . . ?
C26 C25 P4 123.3(7) . . ?
C30 C25 P4 117.2(7) . . ?
C85 C86 C87 121.1(9) . . ?
C85 C86 H054 119.4 . . ?
C87 C86 H054 119.4 . . ?
C48 C47 C46 120.9(9) . . ?
C48 C47 H055 119.6 . . ?
C46 C47 H055 119.6 . . ?
C36 C31 C32 118.8(8) . . ?
C36 C31 P4 117.4(6) . . ?
C32 C31 P4 123.6(7) . . ?
C39 C38 C37 121.3(9) . . ?
C39 C38 H057 119.3 . . ?
C37 C38 H057 119.3 . . ?
C59 C60 C55 122.1(7) . . ?
C59 C60 H058 118.9 . . ?
C55 C60 H058 118.9 . . ?
C90 C85 C86 117.9(7) . . ?
C90 C85 S1 121.6(7) . . ?
C86 C85 S1 120.5(7) . . ?
C67 C72 C71 120.1(11) . . ?
C67 C72 H060 119.9 . . ?
C71 C72 H060 119.9 . . ?
C46 C45 C44 121.2(8) . . ?
C46 C45 H062 119.4 . . ?
C44 C45 H062 119.4 . . ?
C91 C92 C93 121.0(11) . . ?
C91 C92 H063 119.5 . . ?
C93 C92 H063 119.5 . . ?
C94 C95 C96 121.2(12) . . ?
C94 C95 H064 119.4 . . ?
C96 C95 H064 119.4 . . ?
C17 C18 C13 119.9(9) . . ?
C17 C18 H065 120.1 . . ?
C13 C18 H065 120.1 . . ?
C65 C66 C61 120.7(8) . . ?
C65 C66 H066 119.6 . . ?
C61 C66 H066 119.6 . . ?
C64 C63 C62 119.4(8) . . ?
C64 C63 H067 120.3 . . ?
C62 C63 H067 120.3 . . ?
C69 C70 C71 121.2(11) . . ?
C69 C70 H068 119.4 . . ?
C71 C70 H068 119.4 . . ?
C7 C12 C11 120.9(9) . . ?
C7 C12 H069 119.6 . . ?
C11 C12 H069 119.6 . . ?
C77 C76 C75 119.3(9) . . ?
C77 C76 H070 120.4 . . ?
C75 C76 H070 120.4 . . ?
C70 C69 C68 118.9(11) . . ?
C70 C69 H071 120.5 . . ?
C68 C69 H071 120.5 . . ?
C25 C30 C29 120.0(10) . . ?
C25 C30 H072 120.0 . . ?
C29 C30 H072 120.0 . . ?
C56 C57 C58 121.7(8) . . ?
C56 C57 H073 119.2 . . ?
C58 C57 H073 119.2 . . ?
C53 C52 C51 118.8(9) . . ?
C53 C52 H074 120.6 . . ?
C51 C52 H074 120.6 . . ?
C16 C17 C18 122.5(11) . . ?
C16 C17 H075 118.8 . . ?
C18 C17 H075 118.8 . . ?
C3 C2 C1 119.9(9) . . ?
C3 C2 H076 120.0 . . ?
C1 C2 H076 120.0 . . ?
C33 C34 C35 120.4(10) . . ?
C33 C34 H077 119.8 . . ?
C35 C34 H077 119.8 . . ?
C87 C88 C89 118.5(9) . . ?
C87 C88 H078 120.8 . . ?
C89 C88 H078 120.8 . . ?
C28 C29 C30 119.2(10) . . ?
C28 C29 H079 120.4 . . ?
C30 C29 H079 120.4 . . ?
C6 C5 C4 120.5(9) . . ?
C6 C5 H080 119.8 . . ?
C4 C5 H080 119.8 . . ?
C52 C51 C50 120.3(10) . . ?
C52 C51 H081 119.9 . . ?
C50 C51 H081 119.9 . . ?
C70 C71 C72 119.1(10) . . ?
C70 C71 H082 120.5 . . ?
C72 C71 H082 120.5 . . ?
C64 C65 C66 120.7(8) . . ?
C64 C65 H083 119.7 . . ?
C66 C65 H083 119.7 . . ?
C21 C22 C23 118.7(11) . . ?
C21 C22 H084 120.6 . . ?
C23 C22 H084 120.6 . . ?
C85 C90 C89 121.3(9) . . ?
C85 C90 H086 119.3 . . ?
C89 C90 H086 119.3 . . ?
C37 C42 C41 121.1(12) . . ?
C37 C42 C41A 112(3) . . ?
C41 C42 C41A 35(3) . . ?
C37 C42 H087 119.4 . . ?
C41 C42 H087 119.4 . . ?
C41A C42 H087 117.4 . . ?
C34 C33 C32 120.5(9) . . ?
C34 C33 H088 119.7 . . ?
C32 C33 H088 119.7 . . ?
C94 C93 C92 119.7(12) . . ?
C94 C93 H089 120.1 . . ?
C92 C93 H089 120.1 . . ?
C28 C27 C26 119.9(11) . . ?
C28 C27 H091 120.1 . . ?
C26 C27 H091 120.1 . . ?
C10 C9 C8 120.3(10) . . ?
C10 C9 H092 119.8 . . ?
C8 C9 H092 119.8 . . ?
C19 C24 C23 118.2(10) . . ?
C19 C24 H093 120.9 . . ?
C23 C24 H093 120.9 . . ?
C10 C11 C12 119.5(10) . . ?
C10 C11 H094 120.3 . . ?
C12 C11 H094 120.3 . . ?
C45 C44 C43 121.2(8) . . ?
C45 C44 H095 119.4 . . ?
C43 C44 H095 119.4 . . ?
C25 C26 C27 120.9(10) . . ?
C25 C26 H096 119.6 . . ?
C27 C26 H096 119.6 . . ?
C19 C20 C21 121.1(9) . . ?
C19 C20 H097 119.4 . . ?
C21 C20 H097 119.4 . . ?
C52 C53 C54 121.6(10) . . ?
C52 C53 H098 119.2 . . ?
C54 C53 H098 119.2 . . ?
C35 C36 C31 121.1(8) . . ?
C35 C36 H099 119.4 . . ?
C31 C36 H099 119.4 . . ?
C16 C15 C14 121.1(11) . . ?
C16 C15 H100 119.4 . . ?
C14 C15 H100 119.4 . . ?
C88 C89 C90 120.6(10) . . ?
C88 C89 H103 119.7 . . ?
C90 C89 H103 119.7 . . ?
C13 C14 C15 119.4(9) . . ?
C13 C14 H104 120.3 . . ?
C15 C14 H104 120.3 . . ?
C31 C32 C33 119.4(9) . . ?
C31 C32 H106 120.3 . . ?
C33 C32 H106 120.3 . . ?
40 C39 C38 119.9(10) . . ?
40 C39 H107 120.1 . . ?
C38 C39 H107 120.1 . . ?
C22 C23 C24 122.2(11) . . ?
C22 C23 H108 118.9 . . ?
C24 C23 H108 118.9 . . ?
C29 C28 C27 120.6(10) . . ?
C29 C28 H109 119.7 . . ?
C27 C28 H109 119.7 . . ?
C34 C35 C36 119.6(9) . . ?
C34 C35 H110 120.2 . . ?
C36 C35 H110 120.2 . . ?
C39 40 C41 120.2(10) . . ?
C39 40 C41A 113(3) . . ?
C41 40 C41A 37(3) . . ?
C39 40 H112 119.9 . . ?
C41 40 H112 119.9 . . ?
C41A 40 H112 114.4 . . ?
C17 C16 C15 119.1(12) . . ?
C17 C16 H113 120.4 . . ?
C15 C16 H113 120.4 . . ?
C95 C94 C93 119.5(11) . . ?
C95 C94 H114 120.3 . . ?
C93 C94 H114 120.3 . . ?
40 C41 C42 117.8(16) . . ?
40 C41 H41 121.1 . . ?
C42 C41 H41 121.1 . . ?
40 C41A C42 103(6) . . ?
40 C41A H41A 128.3 . . ?
C42 C41A H41A 128.4 . . ?
C80 C79 C84 120.0 . . ?
C80 C79 P2 115.6(5) . . ?
C84 C79 P2 124.4(5) . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C79 120.0 . . ?
C83 C84 H84 120.0 . . ?
C79 C84 H84 120.0 . . ?
C22 C21 C20 120.1(11) . . ?
C22 C21 H123 119.9 . . ?
C20 C21 H123 119.9 . . ?
C97 S5 H01 109.5 . . ?
C103 S6 H02 109.5 . . ?
C97 C98 C99 120.0 . . ?
C97 C98 H98 120.0 . . ?
C99 C98 H98 120.0 . . ?
C102 C97 C98 120.0 . . ?
C102 C97 S5 119.4(13) . . ?
C98 C97 S5 120.5(13) . . ?
C97 C102 C101 120.0 . . ?
C97 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C100 C101 H101 120.0 . . ?
C99 C100 C101 120.0 . . ?
C99 C100 H10A 120.0 . . ?
C101 C100 H10A 120.0 . . ?
C100 C99 C98 120.0 . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H10B 120.0 . . ?
C103 C104 H10B 120.0 . . ?
C108 C103 C104 120.0 . . ?
C108 C103 S6 125.7(17) . . ?
C104 C103 S6 114.3(17) . . ?
C103 C108 C107 120.0 . . ?
C103 C108 H10C 120.0 . . ?
C107 C108 H10C 120.0 . . ?
C106 C107 C108 120.0 . . ?
C106 C107 H10D 120.0 . . ?
C108 C107 H10D 120.0 . . ?
C107 C106 C105 120.0 . . ?
C107 C106 H10E 120.0 . . ?
C105 C106 H10E 120.0 . . ?

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
P1 Cu1 S1 C85 8.8(3) . . . . ?
P2 Cu1 S1 C85 -119.6(3) . . . . ?
S2 Cu1 S1 C85 135.8(3) . . . . ?
P1 Cu1 S1 Pb1 -104.26(8) . . . . ?
P2 Cu1 S1 Pb1 127.37(6) . . . . ?
S2 Cu1 S1 Pb1 22.80(7) . . . . ?
S4 Pb1 S1 C85 135.6(3) . . . . ?
S2 Pb1 S1 C85 -136.4(3) . . . . ?
S3 Pb1 S1 C85 58.3(3) . . . . ?
S4 Pb1 S1 Cu1 -106.73(7) . . . . ?
S2 Pb1 S1 Cu1 -18.67(6) . . . . ?
S3 Pb1 S1 Cu1 176.06(6) . . . . ?
P2 Cu1 P1 C49 177.7(3) . . . . ?
S2 Cu1 P1 C49 -54.0(3) . . . . ?
S1 Cu1 P1 C49 62.8(3) . . . . ?
P2 Cu1 P1 C61 58.0(3) . . . . ?
S2 Cu1 P1 C61 -173.7(3) . . . . ?
S1 Cu1 P1 C61 -57.0(3) . . . . ?
P2 Cu1 P1 C55 -63.7(3) . . . . ?
S2 Cu1 P1 C55 64.5(3) . . . . ?
S1 Cu1 P1 C55 -178.7(3) . . . . ?
P4 Cu2 P3 C13 -77.4(3) . . . . ?
S3 Cu2 P3 C13 146.3(3) . . . . ?
S4 Cu2 P3 C13 49.9(3) . . . . ?
P4 Cu2 P3 C7 42.7(3) . . . . ?
S3 Cu2 P3 C7 -93.6(3) . . . . ?
S4 Cu2 P3 C7 170.0(3) . . . . ?
P4 Cu2 P3 C1 162.8(3) . . . . ?
S3 Cu2 P3 C1 26.5(3) . . . . ?
S4 Cu2 P3 C1 -69.9(3) . . . . ?
P1 Cu1 P2 C79 -171.0(3) . . . . ?
S2 Cu1 P2 C79 54.9(3) . . . . ?
S1 Cu1 P2 C79 -43.5(3) . . . . ?
P1 Cu1 P2 C67 64.2(3) . . . . ?
S2 Cu1 P2 C67 -69.9(3) . . . . ?
S1 Cu1 P2 C67 -168.3(3) . . . . ?
P1 Cu1 P2 C73 -53.8(3) . . . . ?
S2 Cu1 P2 C73 172.1(3) . . . . ?
S1 Cu1 P2 C73 73.7(3) . . . . ?
P1 Cu1 S2 C43 25.9(3) . . . . ?
P2 Cu1 S2 C43 161.7(3) . . . . ?
S1 Cu1 S2 C43 -102.3(3) . . . . ?
P1 Cu1 S2 Pb1 107.12(8) . . . . ?
P2 Cu1 S2 Pb1 -117.14(7) . . . . ?
S1 Cu1 S2 Pb1 -21.14(7) . . . . ?
S4 Pb1 S2 C43 -121.9(3) . . . . ?
S1 Pb1 S2 C43 142.4(3) . . . . ?
S3 Pb1 S2 C43 -157.0(3) . . . . ?
S4 Pb1 S2 Cu1 114.87(7) . . . . ?
S1 Pb1 S2 Cu1 19.11(6) . . . . ?
S3 Pb1 S2 Cu1 79.75(19) . . . . ?
P4 Cu2 S3 C91 -0.4(4) . . . . ?
P3 Cu2 S3 C91 139.7(3) . . . . ?
S4 Cu2 S3 C91 -121.8(3) . . . . ?
P4 Cu2 S3 Pb1 98.78(9) . . . . ?
P3 Cu2 S3 Pb1 -121.08(7) . . . . ?
S4 Cu2 S3 Pb1 -22.63(7) . . . . ?
S4 Pb1 S3 C91 140.4(3) . . . . ?
S1 Pb1 S3 C91 -124.2(3) . . . . ?
S2 Pb1 S3 C91 176.6(3) . . . . ?
S4 Pb1 S3 Cu2 20.84(7) . . . . ?
S1 Pb1 S3 Cu2 116.18(7) . . . . ?
S2 Pb1 S3 Cu2 57.0(2) . . . . ?
P3 Cu2 P4 C31 169.2(3) . . . . ?
S3 Cu2 P4 C31 -61.3(3) . . . . ?
S4 Cu2 P4 C31 49.4(3) . . . . ?
P3 Cu2 P4 C19 -73.2(3) . . . . ?
S3 Cu2 P4 C19 56.3(3) . . . . ?
S4 Cu2 P4 C19 167.0(3) . . . . ?
P3 Cu2 P4 C25 48.5(4) . . . . ?
S3 Cu2 P4 C25 178.0(3) . . . . ?
S4 Cu2 P4 C25 -71.3(4) . . . . ?
P4 Cu2 S4 C37 11.8(3) . . . . ?
P3 Cu2 S4 C37 -122.6(3) . . . . ?
S3 Cu2 S4 C37 136.1(3) . . . . ?
P4 Cu2 S4 Pb1 -99.32(8) . . . . ?
P3 Cu2 S4 Pb1 126.28(7) . . . . ?
S3 Cu2 S4 Pb1 25.01(8) . . . . ?
S1 Pb1 S4 C37 131.7(3) . . . . ?
S2 Pb1 S4 C37 51.7(3) . . . . ?
S3 Pb1 S4 C37 -138.2(3) . . . . ?
S1 Pb1 S4 Cu2 -110.26(7) . . . . ?
S2 Pb1 S4 Cu2 169.80(7) . . . . ?
S3 Pb1 S4 Cu2 -20.11(6) . . . . ?
C49 P1 C61 C62 8.6(8) . . . . ?
C55 P1 C61 C62 -98.3(7) . . . . ?
Cu1 P1 C61 C62 134.6(6) . . . . ?
C49 P1 C61 C66 -170.7(6) . . . . ?
C55 P1 C61 C66 82.4(6) . . . . ?
Cu1 P1 C61 C66 -44.7(7) . . . . ?
C79 P2 C73 C74 -116.4(7) . . . . ?
C67 P2 C73 C74 -8.9(7) . . . . ?
Cu1 P2 C73 C74 118.7(6) . . . . ?
C79 P2 C73 C78 67.1(7) . . . . ?
C67 P2 C73 C78 174.7(6) . . . . ?
Cu1 P2 C73 C78 -57.7(6) . . . . ?
Cu1 S2 C43 C48 18.9(9) . . . . ?
Pb1 S2 C43 C48 -62.7(7) . . . . ?
Cu1 S2 C43 C44 -164.6(5) . . . . ?
Pb1 S2 C43 C44 113.8(7) . . . . ?
C31 P4 C19 C20 167.2(7) . . . . ?
C25 P4 C19 C20 -85.4(7) . . . . ?
Cu2 P4 C19 C20 45.1(8) . . . . ?
C31 P4 C19 C24 -10.4(8) . . . . ?
C25 P4 C19 C24 97.0(8) . . . . ?
Cu2 P4 C19 C24 -132.5(7) . . . . ?
C79 P2 C67 C68 -168.0(7) . . . . ?
C73 P2 C67 C68 85.0(7) . . . . ?
Cu1 P2 C67 C68 -37.6(7) . . . . ?
C79 P2 C67 C72 12.8(8) . . . . ?
C73 P2 C67 C72 -94.1(7) . . . . ?
Cu1 P2 C67 C72 143.3(6) . . . . ?
C49 P1 C55 C60 -93.0(7) . . . . ?
C61 P1 C55 C60 11.9(7) . . . . ?
Cu1 P1 C55 C60 142.7(6) . . . . ?
C49 P1 C55 C56 90.6(7) . . . . ?
C61 P1 C55 C56 -164.5(6) . . . . ?
Cu1 P1 C55 C56 -33.7(7) . . . . ?
Cu2 S3 C91 C92 134.7(6) . . . . ?
Pb1 S3 C91 C92 42.5(7) . . . . ?
Cu2 S3 C91 C96 -47.6(8) . . . . ?
Pb1 S3 C91 C96 -139.8(6) . . . . ?
C74 C73 C78 C77 -0.7(12) . . . . ?
P2 C73 C78 C77 176.0(6) . . . . ?
C7 P3 C13 C14 78.3(9) . . . . ?
C1 P3 C13 C14 -28.6(9) . . . . ?
Cu2 P3 C13 C14 -157.1(8) . . . . ?
C7 P3 C13 C18 -103.3(7) . . . . ?
C1 P3 C13 C18 149.9(7) . . . . ?
Cu2 P3 C13 C18 21.4(8) . . . . ?
C73 C78 C77 C76 0.6(14) . . . . ?
C92 C91 C96 C95 -2.3(13) . . . . ?
S3 C91 C96 C95 180.0(8) . . . . ?
C66 C61 C62 C63 1.4(13) . . . . ?
P1 C61 C62 C63 -177.9(7) . . . . ?
C78 C73 C74 C75 1.0(12) . . . . ?
P2 C73 C74 C75 -175.4(6) . . . . ?
C60 C59 C58 C57 -0.7(13) . . . . ?
C72 C67 C68 C69 0.3(13) . . . . ?
P2 C67 C68 C69 -178.9(7) . . . . ?
Cu2 S4 C37 C42 106.4(8) . . . . ?
Pb1 S4 C37 C42 -152.2(7) . . . . ?
Cu2 S4 C37 C38 -69.1(9) . . . . ?
Pb1 S4 C37 C38 32.3(9) . . . . ?
C13 P3 C7 C12 22.3(8) . . . . ?
C1 P3 C7 C12 127.7(7) . . . . ?
Cu2 P3 C7 C12 -104.1(7) . . . . ?
C13 P3 C7 C8 -164.7(7) . . . . ?
C1 P3 C7 C8 -59.3(7) . . . . ?
Cu2 P3 C7 C8 68.8(7) . . . . ?
C2 C3 C4 C5 1.5(15) . . . . ?
C44 C43 C48 C47 -1.6(13) . . . . ?
S2 C43 C48 C47 174.9(8) . . . . ?
C13 P3 C1 C6 94.2(7) . . . . ?
C7 P3 C1 C6 -13.6(8) . . . . ?
Cu2 P3 C1 C6 -138.6(6) . . . . ?
C13 P3 C1 C2 -81.9(7) . . . . ?
C7 P3 C1 C2 170.3(7) . . . . ?
Cu2 P3 C1 C2 45.3(7) . . . . ?
C51 C50 C49 C54 1.8(12) . . . . ?
C51 C50 C49 P1 -179.7(6) . . . . ?
C61 P1 C49 C54 -104.4(7) . . . . ?
C55 P1 C49 C54 1.7(7) . . . . ?
Cu1 P1 C49 C54 125.8(6) . . . . ?
C61 P1 C49 C50 77.1(6) . . . . ?
C55 P1 C49 C50 -176.8(6) . . . . ?
Cu1 P1 C49 C50 -52.6(6) . . . . ?
C73 C74 C75 C76 -1.4(14) . . . . ?
C2 C1 C6 C5 1.8(13) . . . . ?
P3 C1 C6 C5 -174.3(7) . . . . ?
C12 C7 C8 C9 0.1(13) . . . . ?
P3 C7 C8 C9 -173.0(7) . . . . ?
C50 C49 C54 C53 -1.4(12) . . . . ?
P1 C49 C54 C53 -179.9(6) . . . . ?
C60 C55 C56 C57 0.0(13) . . . . ?
P1 C55 C56 C57 176.7(7) . . . . ?
C31 P4 C25 C26 112.0(8) . . . . ?
C19 P4 C25 C26 4.4(9) . . . . ?
Cu2 P4 C25 C26 -123.2(8) . . . . ?
C31 P4 C25 C30 -67.9(7) . . . . ?
C19 P4 C25 C30 -175.5(7) . . . . ?
Cu2 P4 C25 C30 57.0(7) . . . . ?
C88 C87 C86 C85 -0.4(15) . . . . ?
C43 C48 C47 C46 -0.1(16) . . . . ?
C45 C46 C47 C48 2.8(16) . . . . ?
C19 P4 C31 C36 -90.3(7) . . . . ?
C25 P4 C31 C36 163.1(6) . . . . ?
Cu2 P4 C31 C36 33.6(7) . . . . ?
C19 P4 C31 C32 94.5(8) . . . . ?
C25 P4 C31 C32 -12.1(8) . . . . ?
Cu2 P4 C31 C32 -141.6(7) . . . . ?
C42 C37 C38 C39 0.2(15) . . . . ?
S4 C37 C38 C39 175.7(8) . . . . ?
C58 C59 C60 C55 -0.2(13) . . . . ?
C56 C55 C60 C59 0.5(12) . . . . ?
P1 C55 C60 C59 -176.0(6) . . . . ?
C87 C86 C85 C90 2.8(14) . . . . ?
C87 C86 C85 S1 -179.7(7) . . . . ?
Cu1 S1 C85 C90 -149.3(7) . . . . ?
Pb1 S1 C85 C90 -49.2(8) . . . . ?
Cu1 S1 C85 C86 33.3(8) . . . . ?
Pb1 S1 C85 C86 133.5(7) . . . . ?
C68 C67 C72 C71 1.2(12) . . . . ?
P2 C67 C72 C71 -179.6(7) . . . . ?
C47 C46 C45 C44 -3.7(16) . . . . ?
C96 C91 C92 C93 2.9(14) . . . . ?
S3 C91 C92 C93 -179.3(8) . . . . ?
C91 C96 C95 C94 1.1(17) . . . . ?
C14 C13 C18 C17 -1.1(14) . . . . ?
P3 C13 C18 C17 -179.6(8) . . . . ?
C62 C61 C66 C65 -1.0(12) . . . . ?
P1 C61 C66 C65 178.3(6) . . . . ?
C65 C64 C63 C62 0.6(15) . . . . ?
C61 C62 C63 C64 -1.2(14) . . . . ?
C8 C7 C12 C11 -0.1(13) . . . . ?
P3 C7 C12 C11 173.0(7) . . . . ?
C78 C77 C76 C75 -0.9(15) . . . . ?
C74 C75 C76 C77 1.3(15) . . . . ?
C71 C70 C69 C68 0.8(15) . . . . ?
C67 C68 C69 C70 -1.4(14) . . . . ?
C26 C25 C30 C29 2.0(14) . . . . ?
P4 C25 C30 C29 -178.1(7) . . . . ?
C55 C56 C57 C58 -0.9(15) . . . . ?
C59 C58 C57 C56 1.2(15) . . . . ?
C13 C18 C17 C16 1.2(18) . . . . ?
C4 C3 C2 C1 -0.4(15) . . . . ?
C6 C1 C2 C3 -1.3(13) . . . . ?
P3 C1 C2 C3 175.1(7) . . . . ?
C86 C87 C88 C89 -2.6(16) . . . . ?
C25 C30 C29 C28 -2.0(15) . . . . ?
C1 C6 C5 C4 -0.7(14) . . . . ?
C3 C4 C5 C6 -1.0(15) . . . . ?
C53 C52 C51 C50 0.5(16) . . . . ?
C49 C50 C51 C52 -1.4(14) . . . . ?
C69 C70 C71 C72 0.7(16) . . . . ?
C67 C72 C71 C70 -1.8(15) . . . . ?
C63 C64 C65 C66 -0.1(15) . . . . ?
C61 C66 C65 C64 0.4(14) . . . . ?
C86 C85 C90 C89 -2.1(14) . . . . ?
S1 C85 C90 C89 -179.6(8) . . . . ?
C38 C37 C42 C41 6(2) . . . . ?
S4 C37 C42 C41 -169.7(16) . . . . ?
C38 C37 C42 C41A -31(4) . . . . ?
S4 C37 C42 C41A 153(4) . . . . ?
C35 C34 C33 C32 2.5(17) . . . . ?
C91 C92 C93 C94 -2.4(17) . . . . ?
C11 C10 C9 C8 0.7(17) . . . . ?
C7 C8 C9 C10 -0.4(16) . . . . ?
C20 C19 C24 C23 2.0(14) . . . . ?
P4 C19 C24 C23 179.6(7) . . . . ?
C9 C10 C11 C12 -0.6(16) . . . . ?
C7 C12 C11 C10 0.3(15) . . . . ?
C46 C45 C44 C43 1.9(16) . . . . ?
C48 C43 C44 C45 0.7(13) . . . . ?
S2 C43 C44 C45 -176.0(8) . . . . ?
C30 C25 C26 C27 -1.8(15) . . . . ?
P4 C25 C26 C27 178.3(8) . . . . ?
C28 C27 C26 C25 1.6(17) . . . . ?
C24 C19 C20 C21 -1.6(14) . . . . ?
P4 C19 C20 C21 -179.3(7) . . . . ?
C51 C52 C53 C54 -0.2(16) . . . . ?
C49 C54 C53 C52 0.6(15) . . . . ?
C32 C31 C36 C35 -0.6(13) . . . . ?
P4 C31 C36 C35 -176.1(7) . . . . ?
C87 C88 C89 C90 3.3(18) . . . . ?
C85 C90 C89 C88 -0.9(17) . . . . ?
C18 C13 C14 C15 -0.3(15) . . . . ?
P3 C13 C14 C15 178.1(7) . . . . ?
C16 C15 C14 C13 1.7(17) . . . . ?
C36 C31 C32 C33 -0.2(14) . . . . ?
P4 C31 C32 C33 175.0(7) . . . . ?
C34 C33 C32 C31 -0.8(15) . . . . ?
C37 C38 C39 40 0.6(17) . . . . ?
C21 C22 C23 C24 3.1(18) . . . . ?
C19 C24 C23 C22 -2.8(16) . . . . ?
C30 C29 C28 C27 1.8(17) . . . . ?
C26 C27 C28 C29 -1.6(18) . . . . ?
C33 C34 C35 C36 -3.3(16) . . . . ?
C31 C36 C35 C34 2.4(14) . . . . ?
C38 C39 40 C41 -8(2) . . . . ?
C38 C39 40 C41A 33(5) . . . . ?
C18 C17 C16 C15 0(2) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C96 C95 C94 C93 -1(2) . . . . ?
C92 C93 C94 C95 1.2(19) . . . . ?
C39 40 C41 C42 13(3) . . . . ?
C41A 40 C41 C42 -75(5) . . . . ?
C37 C42 C41 40 -13(3) . . . . ?
C41A C42 C41 40 71(6) . . . . ?
C39 40 C41A C42 -59(5) . . . . ?
C41 40 C41A C42 51(5) . . . . ?
C37 C42 C41A 40 59(5) . . . . ?
C41 C42 C41A 40 -54(5) . . . . ?
C67 P2 C79 C80 74.9(5) . . . . ?
C73 P2 C79 C80 -178.8(4) . . . . ?
Cu1 P2 C79 C80 -57.2(5) . . . . ?
C67 P2 C79 C84 -103.3(5) . . . . ?
C73 P2 C79 C84 3.0(5) . . . . ?
Cu1 P2 C79 C84 124.6(4) . . . . ?
C84 C79 C80 C81 0.0 . . . . ?
P2 C79 C80 C81 -178.3(5) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C79 0.0 . . . . ?
C80 C79 C84 C83 0.0 . . . . ?
P2 C79 C84 C83 178.1(6) . . . . ?
C23 C22 C21 C20 -2.6(18) . . . . ?
C19 C20 C21 C22 2.0(16) . . . . ?
C99 C98 C97 C102 0.0 . . . . ?
C99 C98 C97 S5 -176(2) . . . . ?
C98 C97 C102 C101 0.0 . . . . ?
S5 C97 C102 C101 176(2) . . . . ?
C97 C102 C101 C100 0.0 . . . . ?
C102 C101 C100 C99 0.0 . . . . ?
C101 C100 C99 C98 0.0 . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
C106 C105 C104 C103 0.0 . . . . ?
C105 C104 C103 C108 0.0 . . . . ?
C105 C104 C103 S6 -180(2) . . . . ?
C104 C103 C108 C107 0.0 . . . . ?
S6 C103 C108 C107 180(2) . . . . ?
C103 C108 C107 C106 0.0 . . . . ?
C108 C107 C106 C105 0.0 . . . . ?
C104 C105 C106 C107 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.844
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.867
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.099

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pboag
_database_code_depnum_ccdc_archive 'CCDC 1051585'
_audit_update_record             
;
2015-03-01 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H90 Ag2 P4 Pb2 S6, C2 H3 N'
_chemical_formula_sum            'C110 H93 Ag2 N P4 Pb2 S6'
_chemical_formula_weight         2375.21

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'
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'
N N 0.0061 0.0033 '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 1 21/c 1'

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                   24.3436(10)
_cell_length_b                   22.8897(8)
_cell_length_c                   17.9021(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 89.899(4)
_cell_angle_gamma                90.00
_cell_volume                     9975.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4906
_cell_measurement_theta_min      2.9653
_cell_measurement_theta_max      28.9516

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4696
_exptl_absorpt_coefficient_mu    3.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_T_max  0.369
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction Ltd.'

_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  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57407
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_sigmaI/netI    0.1800
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         29.14
_reflns_number_total             26881
_reflns_number_gt                15000
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0209P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         26881
_refine_ls_number_parameters     1100
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.2130
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.1468
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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 0.403298(17) 0.042257(16) 0.99650(2) 0.05503(14) Uani 1 1 d . . .
Pb2 Pb 0.906314(19) 0.042952(17) 0.51072(3) 0.06413(15) Uani 1 1 d . . .
Ag2 Ag 0.99903(4) 0.01286(3) 0.29951(5) 0.0593(3) Uani 1 1 d . . .
Ag1 Ag 0.51198(3) -0.00625(3) 0.80157(4) 0.0506(2) Uani 1 1 d . . .
P2 P 0.53666(12) -0.08365(10) 0.70822(14) 0.0474(7) Uani 1 1 d . . .
S3 S 0.46110(11) -0.04324(10) 0.92736(14) 0.0524(7) Uani 1 1 d . . .
P1 P 0.46173(11) 0.08377(10) 0.76778(14) 0.0419(6) Uani 1 1 d . . .
S2 S 0.38989(11) -0.00135(11) 1.13860(15) 0.0594(8) Uani 1 1 d . . .
S6 S 0.95739(11) -0.03644(11) 0.42123(15) 0.0599(8) Uani 1 1 d . . .
P4 P 1.02976(12) -0.06252(11) 0.20862(15) 0.0536(8) Uani 1 1 d . . .
P3 P 0.95561(12) 0.10715(11) 0.26525(16) 0.0538(8) Uani 1 1 d . . .
S1 S 0.30879(13) 0.00834(13) 0.94249(18) 0.0777(9) Uani 1 1 d . . .
S5 S 0.91235(11) -0.03848(12) 0.62079(16) 0.0666(8) Uani 1 1 d . . .
S4 S 0.80851(14) 0.01502(13) 0.4637(2) 0.0957(11) Uani 1 1 d . . .
C103 C 1.0728(5) -0.0417(5) 0.1295(6) 0.066(3) Uani 1 1 d . . .
C41 C 0.4370(5) -0.2171(5) 0.6355(7) 0.074(4) Uani 1 1 d . . .
H41 H 0.4380 -0.2577 0.6327 0.089 Uiso 1 1 calc R . .
C13 C 0.4130(4) -0.0990(3) 0.9112(5) 0.043(3) Uani 1 1 d . . .
C95 C 0.9317(6) -0.1945(7) 0.1325(8) 0.101(5) Uani 1 1 d . . .
H95 H 0.9326 -0.2351 0.1326 0.121 Uiso 1 1 calc R . .
C69 C 0.8481(7) -0.1686(5) 0.4372(9) 0.096(6) Uani 1 1 d . . .
H69 H 0.8349 -0.1930 0.4746 0.115 Uiso 1 1 calc R . .
C28 C 0.2916(6) 0.0388(8) 0.6781(8) 0.095(5) Uani 1 1 d . . .
H28 H 0.2572 0.0280 0.6602 0.114 Uiso 1 1 calc R . .
C26 C 0.3697(5) 0.0157(5) 0.7471(7) 0.066(3) Uani 1 1 d . . .
H26 H 0.3888 -0.0113 0.7759 0.079 Uiso 1 1 calc R . .
C91 C 0.9751(5) -0.1045(5) 0.1655(6) 0.064(3) Uani 1 1 d . . .
C20 C 0.4915(4) 0.1368(4) 0.8993(5) 0.039(2) Uani 1 1 d . . .
H20 H 0.5222 0.1128 0.8947 0.047 Uiso 1 1 calc R . .
C43 C 0.5742(4) -0.0522(4) 0.6284(5) 0.045(3) Uani 1 1 d . . .
C37 C 0.4808(4) -0.1271(4) 0.6668(5) 0.044(3) Uani 1 1 d . . .
C19 C 0.4516(4) 0.1327(4) 0.8470(4) 0.038(2) Uani 1 1 d . . .
C85 C 0.9982 0.1452 0.1969 0.052(3) Uani 1 1 d D . .
C42 C 0.4817(5) -0.1862(4) 0.6633(6) 0.064(3) Uani 1 1 d . . .
H42 H 0.5125 -0.2064 0.6798 0.077 Uiso 1 1 calc R . .
C49 C 0.5857(4) -0.1370(4) 0.7433(6) 0.048(3) Uani 1 1 d . . .
C50 C 0.6236(5) -0.1655(5) 0.6991(6) 0.067(3) Uani 1 1 d . . .
H50 H 0.6243 -0.1582 0.6480 0.081 Uiso 1 1 calc R . .
C31 C 0.4925(4) 0.1305(4) 0.6964(5) 0.048(3) Uani 1 1 d . . .
C38 C 0.4363(4) -0.0988(5) 0.6422(6) 0.056(3) Uani 1 1 d . . .
H38 H 0.4360 -0.0582 0.6439 0.068 Uiso 1 1 calc R . .
C22 C 0.4420(5) 0.2093(4) 0.9646(6) 0.059(3) Uani 1 1 d . . .
H22 H 0.4393 0.2368 1.0028 0.071 Uiso 1 1 calc R . .
C53 C 0.6222(5) -0.1886(5) 0.8483(7) 0.077(4) Uani 1 1 d . . .
H53 H 0.6217 -0.1961 0.8994 0.092 Uiso 1 1 calc R . .
C73 C 0.9466(5) 0.1595(4) 0.3404(6) 0.054(3) Uani 1 1 d . . .
C55 C 0.8523(5) -0.0487(6) 0.6718(6) 0.070(3) Uani 1 1 d . . .
C40 C 0.3928(5) -0.1880(5) 0.6131(6) 0.069(3) Uani 1 1 d . . .
H40 H 0.3623 -0.2084 0.5962 0.083 Uiso 1 1 calc R . .
C70 C 0.8276(6) -0.1746(6) 0.3696(10) 0.102(6) Uani 1 1 d . . .
H70 H 0.8008 -0.2023 0.3590 0.122 Uiso 1 1 calc R . .
C45 C 0.5939(6) -0.0404(6) 0.4987(6) 0.091(5) Uani 1 1 d . . .
H45 H 0.5867 -0.0497 0.4491 0.109 Uiso 1 1 calc R . .
C30 C 0.3637(5) 0.1087(5) 0.6862(6) 0.069(3) Uani 1 1 d . . .
H30 H 0.3781 0.1451 0.6739 0.083 Uiso 1 1 calc R . .
C67 C 0.9077(4) -0.0900(4) 0.4020(6) 0.052(3) Uani 1 1 d . . .
C21 C 0.4892(4) 0.1751(4) 0.9599(5) 0.053(3) Uani 1 1 d . . .
H21 H 0.5173 0.1776 0.9948 0.064 Uiso 1 1 calc R . .
C10A C 0.2945(9) 0.1550(10) 0.4794(12) 0.142(9) Uani 1 1 d . . .
C54 C 0.5857(5) -0.1502(4) 0.8191(6) 0.068(4) Uani 1 1 d . . .
H54 H 0.5602 -0.1324 0.8503 0.082 Uiso 1 1 calc R . .
C81 C 0.8066(5) 0.0509(6) 0.1910(8) 0.089(4) Uani 1 1 d U . .
H81 H 0.7848 0.0179 0.1977 0.106 Uiso 1 1 calc R . .
C39 C 0.3915(5) -0.1270(5) 0.6147(6) 0.067(3) Uani 1 1 d . . .
H39 H 0.3611 -0.1064 0.5975 0.080 Uiso 1 1 calc R . .
C87 C 1.0513(6) 0.2270(5) 0.1560(8) 0.119(7) Uani 1 1 d . . .
H87 H 1.0652 0.2642 0.1648 0.143 Uiso 1 1 calc R . .
C33 C 0.5173(5) 0.2229(4) 0.6441(7) 0.084(4) Uani 1 1 d . . .
H33 H 0.5157 0.2635 0.6461 0.101 Uiso 1 1 calc R . .
C47 C 0.6467(6) 0.0098(5) 0.5862(8) 0.096(5) Uani 1 1 d . . .
H47 H 0.6749 0.0359 0.5967 0.115 Uiso 1 1 calc R . .
C48 C 0.6168(5) -0.0155(5) 0.6437(6) 0.072(4) Uani 1 1 d . . .
H48 H 0.6259 -0.0074 0.6931 0.086 Uiso 1 1 calc R . .
C29 C 0.3119(6) 0.0918(7) 0.6597(7) 0.099(5) Uani 1 1 d . . .
H29 H 0.2916 0.1170 0.6297 0.119 Uiso 1 1 calc R . .
C8 C 0.3037(5) -0.0764(5) 1.1233(7) 0.079(4) Uani 1 1 d . . .
H8 H 0.2893 -0.0488 1.0906 0.095 Uiso 1 1 calc R . .
C99 C 1.0858(9) -0.1790(6) 0.3581(8) 0.128(7) Uani 1 1 d . . .
H99 H 1.0717 -0.1970 0.4006 0.154 Uiso 1 1 calc R . .
C84 C 0.8698(5) 0.1478(5) 0.1710(7) 0.083(4) Uani 1 1 d . . .
H84 H 0.8916 0.1804 0.1621 0.099 Uiso 1 1 calc R . .
C25 C 0.3934(4) 0.0702(4) 0.7312(6) 0.050(3) Uani 1 1 d . . .
C72 C 0.8858(5) -0.0956(5) 0.3298(7) 0.071(3) Uani 1 1 d . . .
H72 H 0.8970 -0.0707 0.2918 0.085 Uiso 1 1 calc R . .
C15 C 0.3464(5) -0.1674(5) 0.9557(7) 0.077(4) Uani 1 1 d . . .
H15 H 0.3264 -0.1829 0.9952 0.092 Uiso 1 1 calc R . .
C7 C 0.3532(5) -0.0659(5) 1.1561(6) 0.056(3) Uani 1 1 d . . .
C79 C 0.8888(5) 0.1036(4) 0.2179(6) 0.060(3) Uani 1 1 d . . .
C9 C 0.2734(6) -0.1277(7) 1.1371(8) 0.110(6) Uani 1 1 d . . .
H9 H 0.2401 -0.1346 1.1134 0.132 Uiso 1 1 calc R . .
C68 C 0.8885(5) -0.1278(4) 0.4560(6) 0.067(4) Uani 1 1 d . . .
H68 H 0.9023 -0.1262 0.5044 0.081 Uiso 1 1 calc R . .
C97 C 1.0719 -0.1157 0.2570 0.059(3) Uani 1 1 d D . .
C27 C 0.3188(6) 0.0021(7) 0.7205(9) 0.095(5) Uani 1 1 d . . .
H27 H 0.3032 -0.0338 0.7325 0.114 Uiso 1 1 calc R . .
C1 C 0.2843(5) 0.0807(5) 0.9427(8) 0.073(4) Uani 1 1 d . . .
C93 C 0.8865(6) -0.1073(7) 0.1060(8) 0.092(5) Uani 1 1 d . . .
H93 H 0.8563 -0.0875 0.0868 0.111 Uiso 1 1 calc R . .
C51 C 0.6600(5) -0.2044(5) 0.7290(8) 0.082(4) Uani 1 1 d . . .
H51 H 0.6854 -0.2230 0.6983 0.099 Uiso 1 1 calc R . .
C44 C 0.5622(5) -0.0646(5) 0.5552(6) 0.082(4) Uani 1 1 d . . .
H44 H 0.5330 -0.0892 0.5435 0.098 Uiso 1 1 calc R . .
C24 C 0.4058(4) 0.1659(4) 0.8569(6) 0.061(3) Uani 1 1 d . . .
H24 H 0.3771 0.1629 0.8229 0.073 Uiso 1 1 calc R . .
C18 C 0.4060(5) -0.1240(4) 0.8408(6) 0.066(4) Uani 1 1 d . . .
H18 H 0.4267 -0.1098 0.8012 0.080 Uiso 1 1 calc R . .
C14 C 0.3820(5) -0.1226(4) 0.9692(6) 0.070(4) Uani 1 1 d . . .
H14 H 0.3855 -0.1078 1.0173 0.084 Uiso 1 1 calc R . .
C74 C 0.9825(5) 0.1590(5) 0.3995(7) 0.073(4) Uani 1 1 d . . .
H74 H 1.0099 0.1308 0.4022 0.087 Uiso 1 1 calc R . .
C83 C 0.8195(6) 0.1436(6) 0.1378(8) 0.106(5) Uani 1 1 d . . .
H83 H 0.8065 0.1745 0.1093 0.127 Uiso 1 1 calc R . .
C16 C 0.3394(5) -0.1903(4) 0.8849(8) 0.081(4) Uani 1 1 d . . .
H16 H 0.3142 -0.2201 0.8766 0.097 Uiso 1 1 calc R . .
C104 C 1.0715(5) -0.0699(5) 0.0624(7) 0.097(5) Uani 1 1 d . . .
H104 H 1.0447 -0.0980 0.0538 0.116 Uiso 1 1 calc R . .
C23 C 0.4009(5) 0.2043(5) 0.9170(6) 0.063(3) Uani 1 1 d . . .
H23 H 0.3690 0.2262 0.9234 0.075 Uiso 1 1 calc R . .
C107 C 1.1481(6) 0.0151(6) 0.0840(8) 0.106(5) Uani 1 1 d . . .
H107 H 1.1741 0.0441 0.0920 0.127 Uiso 1 1 calc R . .
C5 C 0.2588(8) 0.1682(11) 1.0051(16) 0.173(13) Uani 1 1 d . . .
H5 H 0.2553 0.1886 1.0498 0.207 Uiso 1 1 calc R . .
C101 C 1.1573(7) -0.1647(7) 0.2805(11) 0.158(9) Uani 1 1 d . . .
H101 H 1.1945 -0.1693 0.2700 0.189 Uiso 1 1 calc R . .
C52 C 0.6595(5) -0.2163(4) 0.8044(8) 0.080(4) Uani 1 1 d . . .
H52 H 0.6842 -0.2429 0.8249 0.096 Uiso 1 1 calc R . .
C100 C 1.1356(7) -0.1908(6) 0.3377(10) 0.105(5) Uani 1 1 d . . .
H100 H 1.1559 -0.2181 0.3642 0.126 Uiso 1 1 calc R . .
C17 C 0.3698(5) -0.1686(5) 0.8277(7) 0.087(5) Uani 1 1 d . . .
H17 H 0.3661 -0.1839 0.7798 0.105 Uiso 1 1 calc R . .
C36 C 0.5179(4) 0.1039(4) 0.6369(5) 0.065(3) Uani 1 1 d . . .
H36 H 0.5178 0.0634 0.6331 0.078 Uiso 1 1 calc R . .
C77 C 0.9020(6) 0.2412(7) 0.4001(8) 0.101(5) Uani 1 1 d . . .
H77 H 0.8741 0.2690 0.4006 0.121 Uiso 1 1 calc R . .
C32 C 0.4929(5) 0.1903(4) 0.7000(6) 0.070(4) Uani 1 1 d . . .
H32 H 0.4767 0.2091 0.7405 0.083 Uiso 1 1 calc R . .
C96 C 0.9757(5) -0.1647(5) 0.1627(7) 0.072(3) Uani 1 1 d . . .
H96 H 1.0058 -0.1852 0.1811 0.086 Uiso 1 1 calc R . .
C35 C 0.5440(5) 0.1377(5) 0.5819(6) 0.079(4) Uani 1 1 d . . .
H35 H 0.5618 0.1195 0.5423 0.095 Uiso 1 1 calc R . .
C98 C 1.0529(6) -0.1406(5) 0.3190(7) 0.103(6) Uani 1 1 d . . .
H98 H 1.0177 -0.1322 0.3360 0.124 Uiso 1 1 calc R . .
C2 C 0.2725(5) 0.1093(6) 0.8761(8) 0.079(4) Uani 1 1 d . . .
H2 H 0.2762 0.0894 0.8311 0.095 Uiso 1 1 calc R . .
C34 C 0.5434(5) 0.1967(5) 0.5863(7) 0.084(4) Uani 1 1 d . . .
H34 H 0.5608 0.2190 0.5499 0.100 Uiso 1 1 calc R . .
C86 C 1.0163(5) 0.2004(4) 0.2080(7) 0.089(5) Uani 1 1 d . . .
H86 H 1.0055 0.2208 0.2505 0.107 Uiso 1 1 calc R . .
C11 C 0.3436(7) -0.1582(6) 1.2187(9) 0.111(6) Uani 1 1 d . . .
H11 H 0.3575 -0.1866 1.2505 0.133 Uiso 1 1 calc R . .
C108 C 1.1093(5) 0.0021(5) 0.1389(7) 0.087(4) Uani 1 1 d . . .
H108 H 1.1085 0.0239 0.1827 0.105 Uiso 1 1 calc R . .
C46 C 0.6344(6) -0.0038(6) 0.5154(9) 0.089(5) Uani 1 1 d . . .
H46 H 0.6548 0.0128 0.4769 0.107 Uiso 1 1 calc R . .
C76 C 0.9389(7) 0.2403(6) 0.4563(9) 0.106(6) Uani 1 1 d . . .
H76 H 0.9368 0.2671 0.4952 0.127 Uiso 1 1 calc R . .
C106 C 1.1473(7) -0.0144(7) 0.0204(9) 0.112(6) Uani 1 1 d . . .
H106 H 1.1733 -0.0056 -0.0160 0.134 Uiso 1 1 calc R . .
C88 C 1.0644(6) 0.1984(6) 0.0939(8) 0.103(6) Uani 1 1 d . . .
H88 H 1.0868 0.2165 0.0587 0.123 Uiso 1 1 calc R . .
C90 C 1.0123 0.1178 0.1322 0.098(5) Uani 1 1 d D . .
H90 H 0.9991 0.0804 0.1224 0.117 Uiso 1 1 calc R . .
C80 C 0.8569(5) 0.0541(5) 0.2273(7) 0.078(4) Uani 1 1 d . . .
H80 H 0.8690 0.0235 0.2573 0.093 Uiso 1 1 calc R . .
C71 C 0.8475(6) -0.1385(6) 0.3162(8) 0.093(4) Uani 1 1 d . . .
H71 H 0.8345 -0.1428 0.2677 0.112 Uiso 1 1 calc R . .
C89 C 1.0466(6) 0.1453(5) 0.0807(7) 0.112(6) Uani 1 1 d . . .
H89 H 1.0568 0.1261 0.0370 0.135 Uiso 1 1 calc R . .
C58 C 0.7551(9) -0.0529(13) 0.7552(10) 0.180(13) Uani 1 1 d . . .
H58 H 0.7222 -0.0554 0.7813 0.216 Uiso 1 1 calc R . .
C94 C 0.8889(7) -0.1682(8) 0.1038(9) 0.111(6) Uani 1 1 d . . .
H94 H 0.8606 -0.1897 0.0823 0.133 Uiso 1 1 calc R . .
C56 C 0.8416(6) -0.0993(6) 0.7073(8) 0.111(5) Uani 1 1 d . . .
H56 H 0.8658 -0.1305 0.7036 0.133 Uiso 1 1 calc R . .
C10 C 0.2947(8) -0.1669(9) 1.1863(11) 0.134(8) Uani 1 1 d . . .
H10 H 0.2748 -0.2004 1.1978 0.161 Uiso 1 1 calc R . .
C09A C 0.2610(7) 0.1117(7) 0.4408(10) 0.165(9) Uani 1 1 d . . .
H09A H 0.2463 0.0845 0.4764 0.248 Uiso 1 1 calc R . .
H09B H 0.2833 0.0911 0.4051 0.248 Uiso 1 1 calc R . .
H09C H 0.2314 0.1310 0.4153 0.248 Uiso 1 1 calc R . .
C105 C 1.1096(8) -0.0575(7) 0.0065(9) 0.153(8) Uani 1 1 d . . .
H105 H 1.1094 -0.0776 -0.0386 0.184 Uiso 1 1 calc R . .
C12 C 0.3745(5) -0.1069(5) 1.2057(7) 0.085(4) Uani 1 1 d . . .
H12 H 0.4079 -0.1008 1.2296 0.102 Uiso 1 1 calc R . .
C78 C 0.9049(5) 0.2017(5) 0.3415(7) 0.085(4) Uani 1 1 d . . .
H78 H 0.8793 0.2032 0.3031 0.102 Uiso 1 1 calc R . .
C57 C 0.7921(9) -0.1044(10) 0.7510(11) 0.170(10) Uani 1 1 d . . .
H57 H 0.7835 -0.1389 0.7759 0.205 Uiso 1 1 calc R . .
C92 C 0.9296(5) -0.0769(6) 0.1373(7) 0.079(4) Uani 1 1 d . . .
H92 H 0.9278 -0.0364 0.1392 0.095 Uiso 1 1 calc R . .
C75 C 0.9775(7) 0.2006(5) 0.4549(7) 0.104(5) Uani 1 1 d . . .
H75 H 1.0031 0.2004 0.4934 0.124 Uiso 1 1 calc R . .
C6 C 0.2769(5) 0.1103(8) 1.0085(9) 0.120(6) Uani 1 1 d . . .
H6 H 0.2838 0.0924 1.0542 0.144 Uiso 1 1 calc R . .
C3 C 0.2553(6) 0.1668(8) 0.8756(11) 0.121(6) Uani 1 1 d . . .
H3 H 0.2498 0.1861 0.8305 0.145 Uiso 1 1 calc R . .
C82 C 0.7882(6) 0.0945(6) 0.1460(8) 0.103(5) Uani 1 1 d U . .
H82 H 0.7548 0.0909 0.1212 0.124 Uiso 1 1 calc R . .
C102 C 1.1238 -0.1290 0.2337 0.117(6) Uani 1 1 d D . .
H102 H 1.1371 -0.1151 0.1883 0.141 Uiso 1 1 calc R . .
N1 N 0.3214(10) 0.1895(8) 0.5130(13) 0.228(11) Uani 1 1 d . . .
C4 C 0.2462(8) 0.1957(12) 0.9430(17) 0.172(13) Uani 1 1 d . . .
H4 H 0.2317 0.2333 0.9441 0.207 Uiso 1 1 calc R . .
C60 C 0.8164(5) -0.0012(7) 0.6817(7) 0.104(5) Uani 1 1 d . . .
H60 H 0.8252 0.0343 0.6596 0.125 Uiso 1 1 calc R . .
C61 C 0.7841(3) 0.0863(3) 0.4616(7) 0.072(4) Uani 1 1 d G . .
C62 C 0.7676(4) 0.1140(5) 0.5270(5) 0.139(6) Uani 1 1 d G . .
H62 H 0.7693 0.0942 0.5723 0.167 Uiso 1 1 calc R . .
C63 C 0.7486(4) 0.1712(5) 0.5247(7) 0.17754(1) Uani 1 1 d G . .
H63 H 0.7376 0.1898 0.5685 0.213 Uiso 1 1 calc R . .
C64 C 0.7461(4) 0.2008(3) 0.4570(9) 0.152(8) Uani 1 1 d G . .
H64 H 0.7334 0.2391 0.4554 0.182 Uiso 1 1 calc R . .
C65 C 0.7626(4) 0.1731(5) 0.3916(7) 0.177(10) Uani 1 1 d G . .
H65 H 0.7609 0.1929 0.3462 0.212 Uiso 1 1 calc R . .
C66 C 0.7816(4) 0.1159(5) 0.3939(5) 0.122(6) Uani 1 1 d G . .
H66 H 0.7926 0.0974 0.3501 0.146 Uiso 1 1 calc R . .
C59 C 0.7687(7) -0.0051(11) 0.7228(8) 0.172(10) Uani 1 1 d . . .
H59 H 0.7460 0.0274 0.7271 0.207 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 S1 2.615(3) . ?
Pb1 S3 2.708(2) . ?
Pb1 S2 2.752(3) . ?
Pb2 S4 2.606(4) . ?
Pb2 S5 2.717(3) . ?
Pb2 S6 2.722(2) . ?
Ag2 P3 2.481(3) . ?
Ag2 P4 2.486(3) . ?
Ag2 S6 2.654(2) . ?
Ag2 S5 2.654(3) 3_756 ?
Ag1 P1 2.472(3) . ?
Ag1 P2 2.508(2) . ?
Ag1 S2 2.626(3) 3_657 ?
Ag1 S3 2.704(2) . ?
P2 C49 1.821(10) . ?
P2 C43 1.840(8) . ?
P2 C37 1.841(10) . ?
S3 C13 1.757(10) . ?
P1 C25 1.816(11) . ?
P1 C19 1.824(8) . ?
P1 C31 1.826(8) . ?
S2 C7 1.754(10) . ?
S2 Ag1 2.626(3) 3_657 ?
S6 C67 1.757(10) . ?
P4 C97 1.813(3) . ?
P4 C91 1.814(12) . ?
P4 C103 1.823(10) . ?
P3 C73 1.814(10) . ?
P3 C85 1.824(2) . ?
P3 C79 1.837(13) . ?
S1 C1 1.761(12) . ?
S5 C55 1.737(10) . ?
S5 Ag2 2.654(3) 3_756 ?
S4 C61 1.737(7) . ?
C103 C108 1.350(14) . ?
C103 C104 1.363(14) . ?
C41 C40 1.328(15) . ?
C41 C42 1.390(15) . ?
C41 H41 0.9300 . ?
C13 C14 1.391(10) . ?
C13 C18 1.394(13) . ?
C95 C94 1.310(19) . ?
C95 C96 1.381(16) . ?
C95 H95 0.9300 . ?
C69 C70 1.32(2) . ?
C69 C68 1.398(16) . ?
C69 H69 0.9300 . ?
C28 C27 1.312(17) . ?
C28 C29 1.351(16) . ?
C28 H28 0.9300 . ?
C26 C27 1.364(17) . ?
C26 C25 1.404(12) . ?
C26 H26 0.9300 . ?
C91 C92 1.373(15) . ?
C91 C96 1.378(13) . ?
C20 C19 1.354(12) . ?
C20 C21 1.395(11) . ?
C20 H20 0.9300 . ?
C43 C48 1.363(13) . ?
C43 C44 1.374(14) . ?
C37 C38 1.338(13) . ?
C37 C42 1.355(12) . ?
C19 C24 1.361(12) . ?
C85 C86 1.353(10) . ?
C85 C90 1.3605 . ?
C42 H42 0.9300 . ?
C49 C50 1.378(11) . ?
C49 C54 1.390(13) . ?
C50 C51 1.368(15) . ?
C50 H50 0.9300 . ?
C31 C32 1.369(11) . ?
C31 C36 1.374(10) . ?
C38 C39 1.360(14) . ?
C38 H38 0.9300 . ?
C22 C23 1.321(15) . ?
C22 C21 1.393(13) . ?
C22 H22 0.9300 . ?
C53 C54 1.355(15) . ?
C53 C52 1.357(13) . ?
C53 H53 0.9300 . ?
C73 C74 1.374(16) . ?
C73 C78 1.400(14) . ?
C55 C56 1.346(15) . ?
C55 C60 1.407(15) . ?
C40 C39 1.395(13) . ?
C40 H40 0.9300 . ?
C70 C71 1.351(16) . ?
C70 H70 0.9300 . ?
C45 C46 1.329(16) . ?
C45 C44 1.386(13) . ?
C45 H45 0.9300 . ?
C30 C25 1.396(14) . ?
C30 C29 1.402(17) . ?
C30 H30 0.9300 . ?
C67 C68 1.379(12) . ?
C67 C72 1.404(15) . ?
C21 H21 0.9300 . ?
C10A N1 1.19(3) . ?
C10A C09A 1.46(2) . ?
C54 H54 0.9300 . ?
C81 C82 1.358(17) . ?
C81 C80 1.390(17) . ?
C81 H81 0.9300 . ?
C39 H39 0.9300 . ?
C87 C88 1.328(14) . ?
C87 C86 1.401(13) . ?
C87 H87 0.9300 . ?
C33 C34 1.353(12) . ?
C33 C32 1.383(12) . ?
C33 H33 0.9300 . ?
C47 C46 1.339(17) . ?
C47 C48 1.386(13) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C29 H29 0.9300 . ?
C8 C7 1.363(15) . ?
C8 C9 1.407(15) . ?
C8 H8 0.9300 . ?
C99 C100 1.293(17) . ?
C99 C98 1.380(18) . ?
C99 H99 0.9300 . ?
C84 C83 1.365(16) . ?
C84 C79 1.393(15) . ?
C84 H84 0.9300 . ?
C72 C71 1.375(15) . ?
C72 H72 0.9300 . ?
C15 C14 1.363(14) . ?
C15 C16 1.383(15) . ?
C15 H15 0.9300 . ?
C7 C12 1.394(15) . ?
C79 C80 1.385(13) . ?
C9 C10 1.36(2) . ?
C9 H9 0.9300 . ?
C68 H68 0.9300 . ?
C97 C98 1.330(11) . ?
C97 C102 1.3651 . ?
C27 H27 0.9300 . ?
C1 C6 1.371(16) . ?
C1 C2 1.391(15) . ?
C93 C92 1.378(17) . ?
C93 C94 1.397(17) . ?
C93 H93 0.9300 . ?
C51 C52 1.377(15) . ?
C51 H51 0.9300 . ?
C44 H44 0.9300 . ?
C24 C23 1.394(13) . ?
C24 H24 0.9300 . ?
C18 C17 1.369(14) . ?
C18 H18 0.9300 . ?
C14 H14 0.9300 . ?
C74 C75 1.380(14) . ?
C74 H74 0.9300 . ?
C83 C82 1.366(16) . ?
C83 H83 0.9300 . ?
C16 C17 1.357(12) . ?
C16 H16 0.9300 . ?
C104 C105 1.392(14) . ?
C104 H104 0.9300 . ?
C23 H23 0.9300 . ?
C107 C106 1.324(17) . ?
C107 C108 1.394(14) . ?
C107 H107 0.9300 . ?
C5 C4 1.31(3) . ?
C5 C6 1.40(2) . ?
C5 H5 0.9300 . ?
C101 C100 1.297(17) . ?
C101 C102 1.427(18) . ?
C101 H101 0.9300 . ?
C52 H52 0.9300 . ?
C100 H100 0.9300 . ?
C17 H17 0.9300 . ?
C36 C35 1.404(11) . ?
C36 H36 0.9300 . ?
C77 C76 1.350(19) . ?
C77 C78 1.387(15) . ?
C77 H77 0.9300 . ?
C32 H32 0.9300 . ?
C96 H96 0.9300 . ?
C35 C34 1.352(13) . ?
C35 H35 0.9300 . ?
C98 H98 0.9300 . ?
C2 C3 1.381(16) . ?
C2 H2 0.9300 . ?
C34 H34 0.9300 . ?
C86 H86 0.9300 . ?
C11 C10 1.34(2) . ?
C11 C12 1.412(15) . ?
C11 H11 0.9300 . ?
C108 H108 0.9300 . ?
C46 H46 0.9300 . ?
C76 C75 1.308(17) . ?
C76 H76 0.9300 . ?
C106 C105 1.371(19) . ?
C106 H106 0.9300 . ?
C88 C89 1.312(14) . ?
C88 H88 0.9300 . ?
C90 C89 1.393(10) . ?
C90 H90 0.9300 . ?
C80 H80 0.9300 . ?
C71 H71 0.9300 . ?
C89 H89 0.9300 . ?
C58 C59 1.28(3) . ?
C58 C57 1.48(3) . ?
C58 H58 0.9300 . ?
C94 H94 0.9300 . ?
C56 C57 1.441(19) . ?
C56 H56 0.9300 . ?
C10 H10 0.9300 . ?
C09A H09A 0.9600 . ?
C09A H09B 0.9600 . ?
C09A H09C 0.9600 . ?
C105 H105 0.9300 . ?
C12 H12 0.9300 . ?
C78 H78 0.9300 . ?
C57 H57 0.9300 . ?
C92 H92 0.9300 . ?
C75 H75 0.9300 . ?
C6 H6 0.9300 . ?
C3 C4 1.39(3) . ?
C3 H3 0.9300 . ?
C82 H82 0.9300 . ?
C102 H102 0.9300 . ?
C4 H4 0.9300 . ?
C60 C59 1.376(16) . ?
C60 H60 0.9300 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C62 H62 0.9300 . ?
C63 C64 1.3900 . ?
C63 H63 0.9300 . ?
C64 C65 1.3900 . ?
C64 H64 0.9300 . ?
C65 C66 1.3900 . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C59 H59 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
S1 Pb1 S3 94.20(9) . . ?
S1 Pb1 S2 97.53(9) . . ?
S3 Pb1 S2 102.77(8) . . ?
S4 Pb2 S5 96.70(10) . . ?
S4 Pb2 S6 93.59(10) . . ?
S5 Pb2 S6 86.76(8) . . ?
P3 Ag2 P4 124.75(10) . . ?
P3 Ag2 S6 114.25(8) . . ?
P4 Ag2 S6 110.88(8) . . ?
P3 Ag2 S5 106.72(10) . 3_756 ?
P4 Ag2 S5 105.15(10) . 3_756 ?
S6 Ag2 S5 87.83(9) . 3_756 ?
P1 Ag1 P2 122.95(9) . . ?
P1 Ag1 S2 119.70(9) . 3_657 ?
P2 Ag1 S2 95.83(9) . 3_657 ?
P1 Ag1 S3 103.81(8) . . ?
P2 Ag1 S3 116.27(8) . . ?
S2 Ag1 S3 95.55(8) 3_657 . ?
C49 P2 C43 101.8(4) . . ?
C49 P2 C37 105.2(4) . . ?
C43 P2 C37 105.3(5) . . ?
C49 P2 Ag1 113.6(3) . . ?
C43 P2 Ag1 111.0(3) . . ?
C37 P2 Ag1 118.3(3) . . ?
C13 S3 Ag1 113.3(3) . . ?
C13 S3 Pb1 104.7(3) . . ?
Ag1 S3 Pb1 113.03(9) . . ?
C25 P1 C19 105.3(4) . . ?
C25 P1 C31 102.8(5) . . ?
C19 P1 C31 103.8(4) . . ?
C25 P1 Ag1 113.6(4) . . ?
C19 P1 Ag1 112.8(3) . . ?
C31 P1 Ag1 117.2(3) . . ?
C7 S2 Ag1 116.5(4) . 3_657 ?
C7 S2 Pb1 122.0(4) . . ?
Ag1 S2 Pb1 104.27(8) 3_657 . ?
C67 S6 Ag2 113.4(4) . . ?
C67 S6 Pb2 105.5(3) . . ?
Ag2 S6 Pb2 111.89(9) . . ?
C97 P4 C91 105.2(4) . . ?
C97 P4 C103 102.8(4) . . ?
C91 P4 C103 103.2(6) . . ?
C97 P4 Ag2 108.85(13) . . ?
C91 P4 Ag2 115.2(3) . . ?
C103 P4 Ag2 119.9(4) . . ?
C73 P3 C85 104.5(3) . . ?
C73 P3 C79 105.3(5) . . ?
C85 P3 C79 102.4(4) . . ?
C73 P3 Ag2 116.2(4) . . ?
C85 P3 Ag2 109.82(12) . . ?
C79 P3 Ag2 117.0(4) . . ?
C1 S1 Pb1 91.0(4) . . ?
C55 S5 Ag2 115.5(4) . 3_756 ?
C55 S5 Pb2 115.3(5) . . ?
Ag2 S5 Pb2 106.46(10) 3_756 . ?
C61 S4 Pb2 95.1(3) . . ?
C108 C103 C104 118.5(11) . . ?
C108 C103 P4 118.3(9) . . ?
C104 C103 P4 123.2(10) . . ?
C40 C41 C42 119.1(10) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C14 C13 C18 116.6(9) . . ?
C14 C13 S3 121.3(8) . . ?
C18 C13 S3 122.0(7) . . ?
C94 C95 C96 123.0(16) . . ?
C94 C95 H95 118.5 . . ?
C96 C95 H95 118.5 . . ?
C70 C69 C68 124.0(14) . . ?
C70 C69 H69 118.0 . . ?
C68 C69 H69 118.0 . . ?
C27 C28 C29 122.1(16) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C27 C26 C25 120.3(13) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C92 C91 C96 117.0(13) . . ?
C92 C91 P4 120.4(10) . . ?
C96 C91 P4 122.5(11) . . ?
C19 C20 C21 123.5(9) . . ?
C19 C20 H20 118.2 . . ?
C21 C20 H20 118.2 . . ?
C48 C43 C44 118.8(9) . . ?
C48 C43 P2 117.5(8) . . ?
C44 C43 P2 123.7(9) . . ?
C38 C37 C42 118.7(11) . . ?
C38 C37 P2 118.0(8) . . ?
C42 C37 P2 123.2(9) . . ?
C20 C19 C24 117.4(9) . . ?
C20 C19 P1 119.0(7) . . ?
C24 C19 P1 123.6(8) . . ?
C86 C85 C90 118.3(5) . . ?
C86 C85 P3 122.1(5) . . ?
C90 C85 P3 119.56(8) . . ?
C37 C42 C41 120.8(11) . . ?
C37 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C50 C49 C54 117.2(10) . . ?
C50 C49 P2 123.9(9) . . ?
C54 C49 P2 118.9(8) . . ?
C51 C50 C49 121.1(11) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C32 C31 C36 118.5(8) . . ?
C32 C31 P1 123.8(7) . . ?
C36 C31 P1 117.7(7) . . ?
C37 C38 C39 122.7(10) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C23 C22 C21 122.5(10) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C54 C53 C52 121.2(12) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C74 C73 C78 117.1(11) . . ?
C74 C73 P3 119.3(10) . . ?
C78 C73 P3 123.6(10) . . ?
C56 C55 C60 119.0(12) . . ?
C56 C55 S5 121.8(11) . . ?
C60 C55 S5 119.0(10) . . ?
C41 C40 C39 121.0(12) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C69 C70 C71 116.8(16) . . ?
C69 C70 H70 121.6 . . ?
C71 C70 H70 121.6 . . ?
C46 C45 C44 120.0(13) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C25 C30 C29 119.1(12) . . ?
C25 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C68 C67 C72 117.3(11) . . ?
C68 C67 S6 122.2(10) . . ?
C72 C67 S6 120.5(9) . . ?
C22 C21 C20 115.7(10) . . ?
C22 C21 H21 122.2 . . ?
C20 C21 H21 122.2 . . ?
N1 C10A C09A 178(2) . . ?
C53 C54 C49 121.3(10) . . ?
C53 C54 H54 119.3 . . ?
C49 C54 H54 119.3 . . ?
C82 C81 C80 122.1(14) . . ?
C82 C81 H81 118.9 . . ?
C80 C81 H81 118.9 . . ?
C38 C39 C40 117.6(11) . . ?
C38 C39 H39 121.2 . . ?
C40 C39 H39 121.2 . . ?
C88 C87 C86 119.2(12) . . ?
C88 C87 H87 120.4 . . ?
C86 C87 H87 120.4 . . ?
C34 C33 C32 120.9(10) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C46 C47 C48 119.2(14) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C43 C48 C47 120.5(12) . . ?
C43 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C28 C29 C30 119.7(15) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C7 C8 C9 122.3(14) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C100 C99 C98 122.2(15) . . ?
C100 C99 H99 118.9 . . ?
C98 C99 H99 118.9 . . ?
C83 C84 C79 120.7(13) . . ?
C83 C84 H84 119.7 . . ?
C79 C84 H84 119.7 . . ?
C30 C25 C26 117.8(11) . . ?
C30 C25 P1 125.1(9) . . ?
C26 C25 P1 117.0(9) . . ?
C71 C72 C67 119.2(11) . . ?
C71 C72 H72 120.4 . . ?
C67 C72 H72 120.4 . . ?
C14 C15 C16 121.9(10) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C8 C7 C12 119.0(11) . . ?
C8 C7 S2 121.6(11) . . ?
C12 C7 S2 119.5(10) . . ?
C80 C79 C84 118.7(12) . . ?
C80 C79 P3 118.4(10) . . ?
C84 C79 P3 122.8(9) . . ?
C10 C9 C8 117.7(16) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
C67 C68 C69 119.2(12) . . ?
C67 C68 H68 120.4 . . ?
C69 C68 H68 120.4 . . ?
C98 C97 C102 118.6(6) . . ?
C98 C97 P4 119.5(6) . . ?
C102 C97 P4 121.88(7) . . ?
C28 C27 C26 121.1(15) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C6 C1 C2 118.5(13) . . ?
C6 C1 S1 120.7(13) . . ?
C2 C1 S1 120.8(11) . . ?
C92 C93 C94 118.9(16) . . ?
C92 C93 H93 120.5 . . ?
C94 C93 H93 120.5 . . ?
C50 C51 C52 120.5(11) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C43 C44 C45 119.7(12) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C19 C24 C23 121.5(11) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C17 C18 C13 122.8(10) . . ?
C17 C18 H18 118.6 . . ?
C13 C18 H18 118.6 . . ?
C15 C14 C13 120.2(11) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C73 C74 C75 119.5(13) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
C84 C83 C82 120.9(15) . . ?
C84 C83 H83 119.6 . . ?
C82 C83 H83 119.6 . . ?
C17 C16 C15 119.0(11) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C103 C104 C105 121.4(13) . . ?
C103 C104 H104 119.3 . . ?
C105 C104 H104 119.3 . . ?
C22 C23 C24 119.2(11) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C106 C107 C108 119.2(14) . . ?
C106 C107 H107 120.4 . . ?
C108 C107 H107 120.4 . . ?
C4 C5 C6 124(3) . . ?
C4 C5 H5 117.8 . . ?
C6 C5 H5 117.8 . . ?
C100 C101 C102 119.5(14) . . ?
C100 C101 H101 120.2 . . ?
C102 C101 H101 120.2 . . ?
C53 C52 C51 118.7(13) . . ?
C53 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C99 C100 C101 120.6(18) . . ?
C99 C100 H100 119.7 . . ?
C101 C100 H100 119.7 . . ?
C16 C17 C18 119.6(12) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C31 C36 C35 120.1(9) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C76 C77 C78 121.3(14) . . ?
C76 C77 H77 119.4 . . ?
C78 C77 H77 119.4 . . ?
C31 C32 C33 120.6(9) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C91 C96 C95 120.0(13) . . ?
C91 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C34 C35 C36 120.3(9) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C97 C98 C99 119.7(12) . . ?
C97 C98 H98 120.1 . . ?
C99 C98 H98 120.1 . . ?
C3 C2 C1 121.1(14) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C35 C34 C33 119.6(10) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C85 C86 C87 120.4(9) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 H86 119.8 . . ?
C10 C11 C12 121.7(17) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C103 C108 C107 121.0(12) . . ?
C103 C108 H108 119.5 . . ?
C107 C108 H108 119.5 . . ?
C45 C46 C47 121.8(13) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C75 C76 C77 118.4(15) . . ?
C75 C76 H76 120.8 . . ?
C77 C76 H76 120.8 . . ?
C107 C106 C105 122.2(14) . . ?
C107 C106 H106 118.9 . . ?
C105 C106 H106 118.9 . . ?
C89 C88 C87 121.9(11) . . ?
C89 C88 H88 119.1 . . ?
C87 C88 H88 119.1 . . ?
C85 C90 C89 120.3(6) . . ?
C85 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C79 C80 C81 118.7(14) . . ?
C79 C80 H80 120.7 . . ?
C81 C80 H80 120.7 . . ?
C70 C71 C72 123.5(15) . . ?
C70 C71 H71 118.2 . . ?
C72 C71 H71 118.2 . . ?
C88 C89 C90 119.9(10) . . ?
C88 C89 H89 120.1 . . ?
C90 C89 H89 120.1 . . ?
C59 C58 C57 120(2) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C95 C94 C93 118.7(18) . . ?
C95 C94 H94 120.7 . . ?
C93 C94 H94 120.7 . . ?
C55 C56 C57 119.3(15) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C11 C10 C9 121.5(17) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10A C09A H09A 109.5 . . ?
C10A C09A H09B 109.5 . . ?
H09A C09A H09B 109.5 . . ?
C10A C09A H09C 109.5 . . ?
H09A C09A H09C 109.5 . . ?
H09B C09A H09C 109.5 . . ?
C106 C105 C104 117.5(15) . . ?
C106 C105 H105 121.2 . . ?
C104 C105 H105 121.2 . . ?
C7 C12 C11 117.8(14) . . ?
C7 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C77 C78 C73 119.9(13) . . ?
C77 C78 H78 120.1 . . ?
C73 C78 H78 120.1 . . ?
C56 C57 C58 117.9(18) . . ?
C56 C57 H57 121.0 . . ?
C58 C57 H57 121.0 . . ?
C91 C92 C93 122.3(13) . . ?
C91 C92 H92 118.9 . . ?
C93 C92 H92 118.9 . . ?
C76 C75 C74 123.7(16) . . ?
C76 C75 H75 118.1 . . ?
C74 C75 H75 118.1 . . ?
C1 C6 C5 118.1(18) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C2 C3 C4 120(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C81 C82 C83 118.8(15) . . ?
C81 C82 H82 120.6 . . ?
C83 C82 H82 120.6 . . ?
C97 C102 C101 118.6(7) . . ?
C97 C102 H102 120.7 . . ?
C101 C102 H102 120.7 . . ?
C5 C4 C3 118(3) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C59 C60 C55 122.8(15) . . ?
C59 C60 H60 118.6 . . ?
C55 C60 H60 118.6 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 S4 120.6(8) . . ?
C66 C61 S4 119.4(8) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C58 C59 C60 121(2) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.856
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.689
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.131
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pbcus1
_database_code_depnum_ccdc_archive 'CCDC 1051586'
_audit_update_record             
;
2015-03-01 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H34 Cu N4 O4 S2'
_chemical_compound_source        ' Pb/Cu bimetallic thiolate'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         642.30

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_int_tables_number      33
_chemical_absolute_configuration unk

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

_cell_length_a                   28.1840(15)
_cell_length_b                   10.4657(4)
_cell_length_c                   10.5136(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3101.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    59
_cell_measurement_theta_min      3.1338
_cell_measurement_theta_max      29.0970
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1340
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7908
_exptl_absorpt_correction_T_max  0.8437
_exptl_absorpt_process_details   'crysalisPro, Agilent Technologies Ltd'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              "'Enhance (Mo) X-ray Source'"
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XCalibur Eos, Oxford Diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 6.0938
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7029
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.48
_diffrn_reflns_theta_max         29.16
_reflns_number_total             4796
_reflns_number_gt                3737
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'crysalisPro, Agilent Technologies Ltd'
_computing_cell_refinement       'crysalisPro, Agilent Technologies Ltd'
_computing_data_reduction        'crysalisPro, Agilent Technologies Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 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)+(0.0465P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.230(18)
_refine_ls_number_reflns         4796
_refine_ls_number_parameters     376
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
C11 C 0.80551(18) 0.2893(4) 0.4313(5) 0.0431(11) Uani 1 1 d . . .
H050 H 0.7742 0.3166 0.4252 0.052 Uiso 1 1 calc R . .
C26 C 0.0025(2) 0.7367(7) 0.4743(6) 0.0719(17) Uani 1 1 d . . .
H051 H -0.0061 0.6590 0.5107 0.086 Uiso 1 1 calc R . .
O1 O -0.04697(14) 0.5562(3) 0.3056(5) 0.0812(13) Uani 1 1 d . . .
C27 C 0.0141(3) 0.8437(11) 0.5501(7) 0.110(3) Uani 1 1 d . . .
H053 H 0.0141 0.8363 0.6383 0.132 Uiso 1 1 calc R . .
C28 C 0.0253(3) 0.9585(9) 0.4947(12) 0.118(3) Uani 1 1 d . . .
H005 H 0.0307 1.0299 0.5454 0.141 Uiso 1 1 calc R . .
O2 O 0.03195(16) 0.5543(4) 0.2200(6) 0.117(2) Uani 1 1 d . . .
O3 O -0.02872(17) 0.6858(4) 0.1257(4) 0.0805(12) Uani 1 1 d . . .
C29 C 0.0285(3) 0.9682(7) 0.3676(11) 0.115(3) Uani 1 1 d . . .
H025 H 0.0382 1.0448 0.3312 0.138 Uiso 1 1 calc R . .
Cu1 Cu 0.825173(16) 0.54552(4) 0.32352(6) 0.03395(13) Uani 1 1 d . . .
S1 S 0.73628(3) 0.53817(9) 0.33141(16) 0.0405(2) Uani 1 1 d . . .
H1 H 0.7233 0.5513 0.4393 0.061 Uiso 1 1 calc R . .
S2 S -0.00990(5) 0.62609(12) 0.23900(15) 0.0552(4) Uani 1 1 d . . .
N2 N 0.83995(13) 0.3658(3) 0.3882(4) 0.0368(8) Uani 1 1 d . . .
N4 N 0.83094(12) 0.7287(3) 0.2597(3) 0.0347(8) Uani 1 1 d . . .
N1 N 0.83686(13) 0.6127(3) 0.5040(4) 0.0341(8) Uani 1 1 d . . .
N3 N 0.83203(13) 0.4832(3) 0.1420(3) 0.0344(8) Uani 1 1 d . . .
C10 C 0.8147(2) 0.1714(4) 0.4844(5) 0.0530(14) Uani 1 1 d . . .
H008 H 0.7898 0.1210 0.5135 0.064 Uiso 1 1 calc R . .
C3 C 0.85180(18) 0.7149(4) 0.7464(5) 0.0446(12) Uani 1 1 d . . .
C4 C 0.88824(17) 0.6618(5) 0.6767(5) 0.0485(12) Uani 1 1 d . . .
H011 H 0.9188 0.6599 0.7098 0.058 Uiso 1 1 calc R . .
C21 C 0.8409(2) 0.9769(4) 0.1658(5) 0.0457(12) Uani 1 1 d . . .
C25 C 0.00447(15) 0.7521(4) 0.3447(5) 0.0484(13) Uani 1 1 d . . .
C15 C 0.84437(18) 0.3882(4) -0.1041(5) 0.0435(12) Uani 1 1 d . . .
C8 C 0.89557(19) 0.2063(5) 0.4472(6) 0.0558(13) Uani 1 1 d . . .
H016 H 0.9271 0.1803 0.4501 0.067 Uiso 1 1 calc R . .
C16 C 0.80085(19) 0.3905(5) -0.0474(5) 0.0511(13) Uani 1 1 d . . .
H017 H 0.7744 0.3609 -0.0913 0.061 Uiso 1 1 calc R . .
C30 C 0.0177(2) 0.8687(5) 0.2925(7) 0.084(2) Uani 1 1 d . . .
H018 H 0.0192 0.8779 0.2046 0.100 Uiso 1 1 calc R . .
C9 C 0.8607(2) 0.1281(5) 0.4945(5) 0.0551(14) Uani 1 1 d . . .
OW O 0.00842(15) 0.2962(4) 0.3671(4) 0.0810(13) Uani 1 1 d . . .
C19 C 0.79508(18) 0.7896(4) 0.2037(5) 0.0466(12) Uani 1 1 d . . .
H022 H 0.7662 0.7474 0.1947 0.056 Uiso 1 1 calc R . .
C7 C 0.88410(17) 0.3220(4) 0.3959(5) 0.0481(12) Uani 1 1 d . . .
H023 H 0.9085 0.3729 0.3647 0.058 Uiso 1 1 calc R . .
C22 C 0.8783(2) 0.9137(4) 0.2234(6) 0.0580(15) Uani 1 1 d . . .
H024 H 0.9076 0.9539 0.2310 0.070 Uiso 1 1 calc R . .
C1 C 0.80160(17) 0.6654(4) 0.5701(5) 0.0436(11) Uani 1 1 d . . .
H027 H 0.7716 0.6687 0.5337 0.052 Uiso 1 1 calc R . .
C6 C 0.8592(2) 0.7721(5) 0.8754(5) 0.0652(17) Uani 1 1 d . . .
H02A H 0.8383 0.7317 0.9353 0.098 Uiso 1 1 calc R . .
H02B H 0.8525 0.8620 0.8722 0.098 Uiso 1 1 calc R . .
H02C H 0.8915 0.7592 0.9013 0.098 Uiso 1 1 calc R . .
C20 C 0.79909(18) 0.9113(4) 0.1592(5) 0.0475(12) Uani 1 1 d . . .
H029 H 0.7727 0.9506 0.1234 0.057 Uiso 1 1 calc R . .
C24 C 0.8461(2) 1.1107(5) 0.1154(6) 0.0700(18) Uani 1 1 d . . .
H03A H 0.8483 1.1082 0.0243 0.105 Uiso 1 1 calc R . .
H03B H 0.8744 1.1485 0.1497 0.105 Uiso 1 1 calc R . .
H03C H 0.8191 1.1606 0.1400 0.105 Uiso 1 1 calc R . .
C17 C 0.79586(18) 0.4371(4) 0.0760(5) 0.0440(11) Uani 1 1 d . . .
H033 H 0.7660 0.4357 0.1134 0.053 Uiso 1 1 calc R . .
C2 C 0.80786(18) 0.7147(5) 0.6895(5) 0.0496(13) Uani 1 1 d . . .
H034 H 0.7820 0.7486 0.7328 0.060 Uiso 1 1 calc R . .
C5 C 0.87929(16) 0.6116(4) 0.5581(5) 0.0462(12) Uani 1 1 d . . .
H036 H 0.9044 0.5750 0.5136 0.055 Uiso 1 1 calc R . .
C23 C 0.87241(17) 0.7912(4) 0.2695(5) 0.0505(13) Uani 1 1 d . . .
H037 H 0.8979 0.7507 0.3085 0.061 Uiso 1 1 calc R . .
C18 C 0.8496(2) 0.3343(6) -0.2341(5) 0.0693(18) Uani 1 1 d . . .
H04A H 0.8314 0.3846 -0.2930 0.104 Uiso 1 1 calc R . .
H04B H 0.8382 0.2479 -0.2349 0.104 Uiso 1 1 calc R . .
H04C H 0.8824 0.3358 -0.2583 0.104 Uiso 1 1 calc R . .
C14 C 0.88102(19) 0.4359(5) -0.0359(5) 0.0532(13) Uani 1 1 d . . .
H043 H 0.9113 0.4370 -0.0711 0.064 Uiso 1 1 calc R . .
C12 C 0.8717(3) 0.0017(5) 0.5592(6) 0.088(2) Uani 1 1 d . . .
H04D H 0.8477 -0.0597 0.5378 0.132 Uiso 1 1 calc R . .
H04E H 0.8723 0.0137 0.6497 0.132 Uiso 1 1 calc R . .
H04F H 0.9021 -0.0288 0.5310 0.132 Uiso 1 1 calc R . .
C13 C 0.87400(18) 0.4832(5) 0.0857(5) 0.0527(13) Uani 1 1 d . . .
H046 H 0.8999 0.5163 0.1296 0.063 Uiso 1 1 calc R . .


_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
C11 N2 1.338(6) . ?
C11 C10 1.379(6) . ?
C11 H050 0.9300 . ?
C26 C25 1.374(8) . ?
C26 C27 1.413(10) . ?
C26 H051 0.9300 . ?
O1 S2 1.455(4) . ?
C27 C28 1.372(12) . ?
C27 H053 0.9300 . ?
C28 C29 1.344(12) . ?
C28 H005 0.9300 . ?
O2 S2 1.413(4) . ?
O3 S2 1.446(4) . ?
C29 C30 1.340(10) . ?
C29 H025 0.9300 . ?
Cu1 N3 2.026(4) . ?
Cu1 N4 2.037(3) . ?
Cu1 N2 2.042(4) . ?
Cu1 N1 2.050(4) . ?
Cu1 S1 2.5080(11) . ?
S1 H1 1.2000 . ?
S2 C25 1.772(5) . ?
N2 C7 1.329(6) . ?
N4 C19 1.332(6) . ?
N4 C23 1.343(6) . ?
N1 C5 1.324(5) . ?
N1 C1 1.332(6) . ?
N3 C13 1.323(6) . ?
N3 C17 1.325(6) . ?
C10 C9 1.376(8) . ?
C10 H008 0.9300 . ?
C3 C2 1.376(7) . ?
C3 C4 1.379(7) . ?
C3 C6 1.496(7) . ?
C4 C5 1.377(7) . ?
C4 H011 0.9300 . ?
C21 C20 1.365(7) . ?
C21 C22 1.385(7) . ?
C21 C24 1.504(7) . ?
C25 C30 1.389(8) . ?
C15 C14 1.353(7) . ?
C15 C16 1.364(7) . ?
C15 C18 1.485(7) . ?
C8 C7 1.364(7) . ?
C8 C9 1.372(7) . ?
C8 H016 0.9300 . ?
C16 C17 1.393(7) . ?
C16 H017 0.9300 . ?
C30 H018 0.9300 . ?
C9 C12 1.520(7) . ?
C19 C20 1.362(6) . ?
C19 H022 0.9300 . ?
C7 H023 0.9300 . ?
C22 C23 1.381(7) . ?
C22 H024 0.9300 . ?
C1 C2 1.368(7) . ?
C1 H027 0.9300 . ?
C6 H02A 0.9600 . ?
C6 H02B 0.9600 . ?
C6 H02C 0.9600 . ?
C20 H029 0.9300 . ?
C24 H03A 0.9600 . ?
C24 H03B 0.9600 . ?
C24 H03C 0.9600 . ?
C17 H033 0.9300 . ?
C2 H034 0.9300 . ?
C5 H036 0.9300 . ?
C23 H037 0.9300 . ?
C18 H04A 0.9600 . ?
C18 H04B 0.9600 . ?
C18 H04C 0.9600 . ?
C14 C13 1.385(7) . ?
C14 H043 0.9300 . ?
C12 H04D 0.9600 . ?
C12 H04E 0.9600 . ?
C12 H04F 0.9600 . ?
C13 H046 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
N2 C11 C10 122.4(5) . . ?
N2 C11 H050 118.8 . . ?
C10 C11 H050 118.8 . . ?
C25 C26 C27 117.2(7) . . ?
C25 C26 H051 121.4 . . ?
C27 C26 H051 121.4 . . ?
C28 C27 C26 120.5(8) . . ?
C28 C27 H053 119.7 . . ?
C26 C27 H053 119.7 . . ?
C29 C28 C27 120.2(9) . . ?
C29 C28 H005 119.9 . . ?
C27 C28 H005 119.9 . . ?
C30 C29 C28 120.8(9) . . ?
C30 C29 H025 119.6 . . ?
C28 C29 H025 119.6 . . ?
N3 Cu1 N4 89.16(14) . . ?
N3 Cu1 N2 89.86(14) . . ?
N4 Cu1 N2 163.65(14) . . ?
N3 Cu1 N1 165.21(14) . . ?
N4 Cu1 N1 88.24(14) . . ?
N2 Cu1 N1 88.56(15) . . ?
N3 Cu1 S1 96.69(11) . . ?
N4 Cu1 S1 96.86(10) . . ?
N2 Cu1 S1 99.47(11) . . ?
N1 Cu1 S1 98.08(11) . . ?
Cu1 S1 H1 109.5 . . ?
O2 S2 O3 114.8(4) . . ?
O2 S2 O1 113.6(3) . . ?
O3 S2 O1 110.5(3) . . ?
O2 S2 C25 107.1(3) . . ?
O3 S2 C25 106.2(2) . . ?
O1 S2 C25 103.7(3) . . ?
C7 N2 C11 116.9(4) . . ?
C7 N2 Cu1 122.0(3) . . ?
C11 N2 Cu1 121.1(3) . . ?
C19 N4 C23 117.5(4) . . ?
C19 N4 Cu1 122.3(3) . . ?
C23 N4 Cu1 120.2(3) . . ?
C5 N1 C1 116.9(4) . . ?
C5 N1 Cu1 122.7(3) . . ?
C1 N1 Cu1 120.3(3) . . ?
C13 N3 C17 117.0(4) . . ?
C13 N3 Cu1 120.5(3) . . ?
C17 N3 Cu1 122.5(3) . . ?
C9 C10 C11 120.2(5) . . ?
C9 C10 H008 119.9 . . ?
C11 C10 H008 119.9 . . ?
C2 C3 C4 116.0(5) . . ?
C2 C3 C6 121.4(5) . . ?
C4 C3 C6 122.6(5) . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H011 120.0 . . ?
C3 C4 H011 120.0 . . ?
C20 C21 C22 116.0(4) . . ?
C20 C21 C24 122.4(5) . . ?
C22 C21 C24 121.6(5) . . ?
C26 C25 C30 120.4(6) . . ?
C26 C25 S2 121.7(4) . . ?
C30 C25 S2 117.9(5) . . ?
C14 C15 C16 116.6(5) . . ?
C14 C15 C18 123.5(5) . . ?
C16 C15 C18 119.9(5) . . ?
C7 C8 C9 120.2(5) . . ?
C7 C8 H016 119.9 . . ?
C9 C8 H016 119.9 . . ?
C15 C16 C17 120.3(5) . . ?
C15 C16 H017 119.9 . . ?
C17 C16 H017 119.9 . . ?
C29 C30 C25 120.7(8) . . ?
C29 C30 H018 119.7 . . ?
C25 C30 H018 119.7 . . ?
C8 C9 C10 116.8(5) . . ?
C8 C9 C12 122.3(6) . . ?
C10 C9 C12 120.9(5) . . ?
N4 C19 C20 122.4(5) . . ?
N4 C19 H022 118.8 . . ?
C20 C19 H022 118.8 . . ?
N2 C7 C8 123.6(5) . . ?
N2 C7 H023 118.2 . . ?
C8 C7 H023 118.2 . . ?
C23 C22 C21 120.4(5) . . ?
C23 C22 H024 119.8 . . ?
C21 C22 H024 119.8 . . ?
N1 C1 C2 122.6(5) . . ?
N1 C1 H027 118.7 . . ?
C2 C1 H027 118.7 . . ?
C3 C6 H02A 109.5 . . ?
C3 C6 H02B 109.5 . . ?
H02A C6 H02B 109.5 . . ?
C3 C6 H02C 109.5 . . ?
H02A C6 H02C 109.5 . . ?
H02B C6 H02C 109.5 . . ?
C19 C20 C21 121.7(5) . . ?
C19 C20 H029 119.2 . . ?
C21 C20 H029 119.2 . . ?
C21 C24 H03A 109.5 . . ?
C21 C24 H03B 109.5 . . ?
H03A C24 H03B 109.5 . . ?
C21 C24 H03C 109.5 . . ?
H03A C24 H03C 109.5 . . ?
H03B C24 H03C 109.5 . . ?
N3 C17 C16 122.6(5) . . ?
N3 C17 H033 118.7 . . ?
C16 C17 H033 118.7 . . ?
C1 C2 C3 121.1(5) . . ?
C1 C2 H034 119.5 . . ?
C3 C2 H034 119.5 . . ?
N1 C5 C4 123.5(4) . . ?
N1 C5 H036 118.3 . . ?
C4 C5 H036 118.3 . . ?
N4 C23 C22 122.0(5) . . ?
N4 C23 H037 119.0 . . ?
C22 C23 H037 119.0 . . ?
C15 C18 H04A 109.5 . . ?
C15 C18 H04B 109.5 . . ?
H04A C18 H04B 109.5 . . ?
C15 C18 H04C 109.5 . . ?
H04A C18 H04C 109.5 . . ?
H04B C18 H04C 109.5 . . ?
C15 C14 C13 120.8(5) . . ?
C15 C14 H043 119.6 . . ?
C13 C14 H043 119.6 . . ?
C9 C12 H04D 109.5 . . ?
C9 C12 H04E 109.5 . . ?
H04D C12 H04E 109.5 . . ?
C9 C12 H04F 109.5 . . ?
H04D C12 H04F 109.5 . . ?
H04E C12 H04F 109.5 . . ?
N3 C13 C14 122.7(5) . . ?
N3 C13 H046 118.6 . . ?
C14 C13 H046 118.6 . . ?

_diffrn_measured_fraction_theta_max 0.851
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.063

