#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:17:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179103 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/65/4306583.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4306583
loop_
_publ_author_name
'José Vicente'
'Pablo González-Herrero'
'Yolanda García-Sánchez'
'Delia Bautista'
_publ_section_title
;
Dinuclear Copper(I) and Copper(I)/Silver(I) Complexes with Condensed
Dithiolato Ligands1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10662
_journal_page_last               10673
_journal_paper_doi               10.1021/ic8014139
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C107 H111 Ag Cu P3 S3'
_chemical_formula_weight         1757.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.224(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2036(8)
_cell_length_b                   19.6400(12)
_cell_length_c                   32.886(2)
_cell_measurement_reflns_used    8390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.24
_cell_volume                     9135.7(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            105004
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.9298
_exptl_absorpt_correction_T_min  0.9025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3688
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    'Methyls riding, others rigid'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         21321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0463P)²+9.2972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                18342
_reflns_number_total             21321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8014139_si_001_2.cif
_cod_data_source_block           pgj96b2s
_cod_original_cell_volume        9135.8(10)
_cod_database_code               4306583
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.140925(14) 0.606821(11) 0.392150(6) 0.01590(6) Uani 1 1 d . . .
Cu1 Cu 0.09244(2) 0.726977(19) 0.307513(10) 0.01711(9) Uani 1 1 d . . .
P1 P 0.28306(5) 0.54523(4) 0.42110(2) 0.01400(15) Uani 1 1 d . . .
P2 P 0.05289(5) 0.75591(4) 0.24367(2) 0.01688(15) Uani 1 1 d . . .
P3 P -0.02402(5) 0.58012(4) 0.39301(2) 0.01557(15) Uani 1 1 d . . .
S1 S 0.05933(5) 0.80555(4) 0.35227(2) 0.01932(16) Uani 1 1 d . . .
S2 S 0.22067(5) 0.73625(3) 0.40284(2) 0.01248(13) Uani 1 1 d . . .
S3 S 0.20804(5) 0.65184(4) 0.32727(2) 0.01442(14) Uani 1 1 d . . .
C1 C -0.07614(19) 0.86857(13) 0.41300(8) 0.0131(5) Uani 1 1 d . . .
H1 H -0.0799 0.8501 0.3862 0.016 Uiso 1 1 calc R . .
C2 C -0.1530(2) 0.90380(14) 0.42604(9) 0.0157(6) Uani 1 1 d . . .
C3 C -0.1455(2) 0.93323(15) 0.46500(9) 0.0187(6) Uani 1 1 d . . .
H3 H -0.1968 0.9590 0.4735 0.022 Uiso 1 1 calc R . .
C4 C -0.0643(2) 0.92541(15) 0.49147(9) 0.0190(6) Uani 1 1 d . . .
H4 H -0.0599 0.9456 0.5178 0.023 Uiso 1 1 calc R . .
C4A C 0.0104(2) 0.88768(14) 0.47883(8) 0.0152(6) Uani 1 1 d . . .
C4B C 0.09814(19) 0.86617(14) 0.50133(8) 0.0143(5) Uani 1 1 d . . .
C5 C 0.1339(2) 0.88133(14) 0.54095(9) 0.0177(6) Uani 1 1 d . . .
H5 H 0.1001 0.9107 0.5574 0.021 Uiso 1 1 calc R . .
C6 C 0.2191(2) 0.85331(15) 0.55621(8) 0.0181(6) Uani 1 1 d . . .
H6 H 0.2434 0.8637 0.5834 0.022 Uiso 1 1 calc R . .
C7 C 0.2703(2) 0.81013(14) 0.53269(8) 0.0157(6) Uani 1 1 d . . .
C8 C 0.23355(19) 0.79468(14) 0.49282(8) 0.0141(5) Uani 1 1 d . . .
H8 H 0.2672 0.7646 0.4767 0.017 Uiso 1 1 calc R . .
C8A C 0.14771(19) 0.82298(13) 0.47634(8) 0.0120(5) Uani 1 1 d . . .
C9 C 0.09471(18) 0.82040(13) 0.43527(8) 0.0115(5) Uani 1 1 d . . .
C9A C 0.00689(19) 0.86017(13) 0.43912(8) 0.0131(5) Uani 1 1 d . . .
C10 C 0.11954(19) 0.79172(14) 0.39957(8) 0.0133(5) Uani 1 1 d . . .
C11 C -0.2476(2) 0.90896(15) 0.39945(9) 0.0177(6) Uani 1 1 d . . .
C12 C -0.2442(2) 0.87383(17) 0.35791(9) 0.0243(7) Uani 1 1 d . . .
H12A H -0.1972 0.8964 0.3425 0.037 Uiso 1 1 calc R . .
H12B H -0.3065 0.8767 0.3425 0.037 Uiso 1 1 calc R . .
H12C H -0.2268 0.8259 0.3621 0.037 Uiso 1 1 calc R . .
C13 C -0.2743(2) 0.98408(16) 0.39218(10) 0.0244(7) Uani 1 1 d . . .
H13A H -0.2260 1.0064 0.3774 0.037 Uiso 1 1 calc R . .
H13B H -0.2784 1.0068 0.4185 0.037 Uiso 1 1 calc R . .
H13C H -0.3357 0.9869 0.3760 0.037 Uiso 1 1 calc R . .
C14 C -0.3248(2) 0.87463(17) 0.42235(10) 0.0242(7) Uani 1 1 d . . .
H14A H -0.3849 0.8754 0.4052 0.036 Uiso 1 1 calc R . .
H14B H -0.3318 0.8993 0.4478 0.036 Uiso 1 1 calc R . .
H14C H -0.3068 0.8274 0.4286 0.036 Uiso 1 1 calc R . .
C15 C 0.3653(2) 0.78208(15) 0.55166(9) 0.0182(6) Uani 1 1 d . . .
C16 C 0.3499(2) 0.74388(16) 0.59147(9) 0.0235(7) Uani 1 1 d . . .
H16A H 0.3065 0.7057 0.5853 0.035 Uiso 1 1 calc R . .
H16B H 0.3227 0.7751 0.6105 0.035 Uiso 1 1 calc R . .
H16C H 0.4106 0.7266 0.6039 0.035 Uiso 1 1 calc R . .
C17 C 0.4331(2) 0.84190(17) 0.56094(10) 0.0268(7) Uani 1 1 d . . .
H17A H 0.4932 0.8249 0.5741 0.040 Uiso 1 1 calc R . .
H17B H 0.4052 0.8740 0.5792 0.040 Uiso 1 1 calc R . .
H17C H 0.4444 0.8650 0.5354 0.040 Uiso 1 1 calc R . .
C18 C 0.4107(2) 0.73291(17) 0.52331(9) 0.0232(7) Uani 1 1 d . . .
H18A H 0.4207 0.7561 0.4977 0.035 Uiso 1 1 calc R . .
H18B H 0.3690 0.6937 0.5176 0.035 Uiso 1 1 calc R . .
H18C H 0.4716 0.7173 0.5365 0.035 Uiso 1 1 calc R . .
C21 C 0.3272(2) 0.87720(14) 0.38369(8) 0.0155(6) Uani 1 1 d . . .
H21 H 0.2769 0.8635 0.3990 0.019 Uiso 1 1 calc R . .
C22 C 0.3694(2) 0.94087(14) 0.39090(9) 0.0163(6) Uani 1 1 d . . .
C23 C 0.4444(2) 0.96001(15) 0.36852(9) 0.0189(6) Uani 1 1 d . . .
H23 H 0.4747 1.0026 0.3738 0.023 Uiso 1 1 calc R . .
C24 C 0.4752(2) 0.91758(15) 0.33861(9) 0.0178(6) Uani 1 1 d . . .
H24 H 0.5254 0.9314 0.3233 0.021 Uiso 1 1 calc R . .
C24A C 0.43238(19) 0.85514(15) 0.33138(8) 0.0157(6) Uani 1 1 d . . .
C24B C 0.44673(19) 0.80418(15) 0.30031(9) 0.0166(6) Uani 1 1 d . . .
C25 C 0.5119(2) 0.80154(16) 0.27150(9) 0.0218(6) Uani 1 1 d . . .
H25 H 0.5580 0.8364 0.2705 0.026 Uiso 1 1 calc R . .
C26 C 0.5093(2) 0.74773(16) 0.24410(9) 0.0223(6) Uani 1 1 d . . .
H26 H 0.5544 0.7459 0.2245 0.027 Uiso 1 1 calc R . .
C27 C 0.4418(2) 0.69631(15) 0.24478(9) 0.0182(6) Uani 1 1 d . . .
C28 C 0.3772(2) 0.69891(15) 0.27463(8) 0.0165(6) Uani 1 1 d . . .
H28 H 0.3314 0.6639 0.2757 0.020 Uiso 1 1 calc R . .
C28A C 0.37970(19) 0.75201(14) 0.30257(8) 0.0144(5) Uani 1 1 d . . .
C29 C 0.32378(19) 0.76617(14) 0.33802(8) 0.0135(5) Uani 1 1 d . . .
C29A C 0.35859(19) 0.83350(14) 0.35409(8) 0.0140(5) Uani 1 1 d . . .
C30 C 0.25699(19) 0.72505(14) 0.35229(8) 0.0132(5) Uani 1 1 d . . .
C31 C 0.3367(2) 0.99070(15) 0.42283(9) 0.0216(6) Uani 1 1 d . . .
C32 C 0.4179(3) 1.0018(2) 0.45589(11) 0.0410(9) Uani 1 1 d . . .
H32A H 0.3995 1.0362 0.4753 0.061 Uiso 1 1 calc R . .
H32B H 0.4739 1.0176 0.4433 0.061 Uiso 1 1 calc R . .
H32C H 0.4324 0.9589 0.4703 0.061 Uiso 1 1 calc R . .
C33 C 0.3110(3) 1.05969(18) 0.40191(12) 0.0395(9) Uani 1 1 d . . .
H33A H 0.2588 1.0531 0.3807 0.059 Uiso 1 1 calc R . .
H33B H 0.3662 1.0776 0.3895 0.059 Uiso 1 1 calc R . .
H33C H 0.2919 1.0921 0.4223 0.059 Uiso 1 1 calc R . .
C34 C 0.2507(3) 0.96532(18) 0.44241(11) 0.0339(8) Uani 1 1 d . . .
H34A H 0.2673 0.9240 0.4582 0.051 Uiso 1 1 calc R . .
H34B H 0.1999 0.9550 0.4211 0.051 Uiso 1 1 calc R . .
H34C H 0.2294 1.0005 0.4606 0.051 Uiso 1 1 calc R . .
C35 C 0.4390(2) 0.63597(16) 0.21524(9) 0.0210(6) Uani 1 1 d . . .
C36 C 0.4989(3) 0.64803(19) 0.17948(10) 0.0310(8) Uani 1 1 d . . .
H36A H 0.4778 0.6898 0.1651 0.046 Uiso 1 1 calc R . .
H36B H 0.4917 0.6094 0.1606 0.046 Uiso 1 1 calc R . .
H36C H 0.5655 0.6526 0.1899 0.046 Uiso 1 1 calc R . .
C37 C 0.3371(2) 0.6221(2) 0.19724(11) 0.0371(9) Uani 1 1 d . . .
H37A H 0.2983 0.6097 0.2192 0.056 Uiso 1 1 calc R . .
H37B H 0.3369 0.5847 0.1775 0.056 Uiso 1 1 calc R . .
H37C H 0.3112 0.6632 0.1835 0.056 Uiso 1 1 calc R . .
C38 C 0.4765(3) 0.57265(17) 0.23864(10) 0.0298(8) Uani 1 1 d . . .
H38A H 0.5411 0.5812 0.2507 0.045 Uiso 1 1 calc R . .
H38B H 0.4766 0.5339 0.2198 0.045 Uiso 1 1 calc R . .
H38C H 0.4358 0.5623 0.2603 0.045 Uiso 1 1 calc R . .
C41 C 0.39050(19) 0.58639(14) 0.40715(9) 0.0154(6) Uani 1 1 d . . .
C42 C 0.4209(2) 0.57840(16) 0.36832(9) 0.0197(6) Uani 1 1 d . . .
H42 H 0.3900 0.5466 0.3499 0.024 Uiso 1 1 calc R . .
C43 C 0.4958(2) 0.61652(16) 0.35643(9) 0.0207(6) Uani 1 1 d . . .
H43 H 0.5160 0.6098 0.3300 0.025 Uiso 1 1 calc R . .
C44 C 0.5422(2) 0.66442(15) 0.38225(9) 0.0195(6) Uani 1 1 d . . .
C45 C 0.5119(2) 0.67184(16) 0.42102(9) 0.0222(6) Uani 1 1 d . . .
H45 H 0.5427 0.7038 0.4394 0.027 Uiso 1 1 calc R . .
C46 C 0.4374(2) 0.63354(16) 0.43342(9) 0.0205(6) Uani 1 1 d . . .
H46 H 0.4182 0.6396 0.4601 0.025 Uiso 1 1 calc R . .
C47 C 0.6199(2) 0.70858(17) 0.36860(10) 0.0256(7) Uani 1 1 d . . .
H47A H 0.5989 0.7561 0.3674 0.038 Uiso 1 1 calc R . .
H47B H 0.6353 0.6940 0.3415 0.038 Uiso 1 1 calc R . .
H47C H 0.6761 0.7044 0.3881 0.038 Uiso 1 1 calc R . .
C51 C 0.30009(19) 0.54245(14) 0.47661(8) 0.0148(6) Uani 1 1 d . . .
C52 C 0.2388(2) 0.57911(15) 0.49920(9) 0.0177(6) Uani 1 1 d . . .
H52 H 0.1878 0.6037 0.4854 0.021 Uiso 1 1 calc R . .
C53 C 0.2514(2) 0.58016(15) 0.54148(9) 0.0187(6) Uani 1 1 d . . .
H53 H 0.2090 0.6055 0.5563 0.022 Uiso 1 1 calc R . .
C54 C 0.3253(2) 0.54449(15) 0.56240(9) 0.0186(6) Uani 1 1 d . . .
C55 C 0.3861(2) 0.50737(15) 0.53983(9) 0.0183(6) Uani 1 1 d . . .
H55 H 0.4366 0.4823 0.5536 0.022 Uiso 1 1 calc R . .
C56 C 0.3738(2) 0.50660(15) 0.49764(9) 0.0178(6) Uani 1 1 d . . .
H56 H 0.4162 0.4812 0.4828 0.021 Uiso 1 1 calc R . .
C57 C 0.3390(2) 0.54458(18) 0.60834(9) 0.0248(7) Uani 1 1 d . . .
H57A H 0.3862 0.5790 0.6175 0.037 Uiso 1 1 calc R . .
H57B H 0.3609 0.4996 0.6180 0.037 Uiso 1 1 calc R . .
H57C H 0.2789 0.5552 0.6193 0.037 Uiso 1 1 calc R . .
C61 C 0.29326(19) 0.45689(14) 0.40475(8) 0.0154(6) Uani 1 1 d . . .
C62 C 0.3785(2) 0.42374(16) 0.40141(10) 0.0233(7) Uani 1 1 d . . .
H62 H 0.4362 0.4476 0.4076 0.028 Uiso 1 1 calc R . .
C63 C 0.3804(2) 0.35643(16) 0.38911(10) 0.0247(7) Uani 1 1 d . . .
H63 H 0.4395 0.3348 0.3869 0.030 Uiso 1 1 calc R . .
C64 C 0.2975(2) 0.31972(16) 0.37986(9) 0.0223(6) Uani 1 1 d . . .
C65 C 0.2126(2) 0.35304(16) 0.38352(10) 0.0240(7) Uani 1 1 d . . .
H65 H 0.1548 0.3291 0.3778 0.029 Uiso 1 1 calc R . .
C66 C 0.2104(2) 0.42035(16) 0.39538(10) 0.0215(6) Uani 1 1 d . . .
H66 H 0.1512 0.4421 0.3972 0.026 Uiso 1 1 calc R . .
C67 C 0.2993(3) 0.24676(17) 0.36607(12) 0.0347(8) Uani 1 1 d . . .
H67A H 0.2539 0.2202 0.3803 0.052 Uiso 1 1 calc R . .
H67B H 0.3629 0.2281 0.3724 0.052 Uiso 1 1 calc R . .
H67C H 0.2822 0.2445 0.3366 0.052 Uiso 1 1 calc R . .
C71 C -0.0504(2) 0.81088(15) 0.23526(9) 0.0191(6) Uani 1 1 d . . .
C72 C -0.1336(2) 0.79009(18) 0.25088(11) 0.0283(7) Uani 1 1 d . . .
H72 H -0.1354 0.7476 0.2646 0.034 Uiso 1 1 calc R . .
C73 C -0.2136(2) 0.83041(19) 0.24671(11) 0.0340(8) Uani 1 1 d . . .
H73 H -0.2699 0.8148 0.2572 0.041 Uiso 1 1 calc R . .
C74 C -0.2132(2) 0.89314(18) 0.22747(10) 0.0295(7) Uani 1 1 d . . .
C75 C -0.1302(3) 0.91395(18) 0.21226(11) 0.0322(8) Uani 1 1 d . . .
H75 H -0.1284 0.9569 0.1991 0.039 Uiso 1 1 calc R . .
C76 C -0.0494(2) 0.87349(17) 0.21580(10) 0.0273(7) Uani 1 1 d . . .
H76 H 0.0065 0.8888 0.2049 0.033 Uiso 1 1 calc R . .
C77 C -0.3004(3) 0.9372(2) 0.22286(14) 0.0467(10) Uani 1 1 d . . .
H77A H -0.2849 0.9812 0.2110 0.070 Uiso 1 1 calc R . .
H77B H -0.3234 0.9447 0.2497 0.070 Uiso 1 1 calc R . .
H77C H -0.3496 0.9146 0.2049 0.070 Uiso 1 1 calc R . .
C81 C 0.1513(2) 0.80805(15) 0.23061(9) 0.0179(6) Uani 1 1 d . . .
C82 C 0.2054(2) 0.79366(15) 0.19839(9) 0.0189(6) Uani 1 1 d . . .
H82 H 0.1876 0.7574 0.1802 0.023 Uiso 1 1 calc R . .
C83 C 0.2853(2) 0.83205(16) 0.19270(9) 0.0226(6) Uani 1 1 d . . .
H83 H 0.3217 0.8214 0.1707 0.027 Uiso 1 1 calc R . .
C84 C 0.3132(2) 0.88589(16) 0.21862(9) 0.0233(7) Uani 1 1 d . . .
C85 C 0.2589(2) 0.89977(17) 0.25073(10) 0.0270(7) Uani 1 1 d . . .
H85 H 0.2764 0.9363 0.2688 0.032 Uiso 1 1 calc R . .
C86 C 0.1801(2) 0.86162(16) 0.25692(10) 0.0244(7) Uani 1 1 d . . .
H86 H 0.1449 0.8718 0.2794 0.029 Uiso 1 1 calc R . .
C87 C 0.3999(2) 0.92805(19) 0.21267(11) 0.0324(8) Uani 1 1 d . . .
H87A H 0.3805 0.9722 0.2008 0.049 Uiso 1 1 calc R . .
H87B H 0.4392 0.9041 0.1943 0.049 Uiso 1 1 calc R . .
H87C H 0.4362 0.9352 0.2391 0.049 Uiso 1 1 calc R . .
C91 C 0.0363(2) 0.69098(15) 0.20418(9) 0.0176(6) Uani 1 1 d . . .
C92 C -0.0264(2) 0.69736(17) 0.16956(10) 0.0247(7) Uani 1 1 d . . .
H92 H -0.0596 0.7389 0.1643 0.030 Uiso 1 1 calc R . .
C93 C -0.0409(2) 0.64292(18) 0.14252(10) 0.0287(7) Uani 1 1 d . . .
H93 H -0.0842 0.6481 0.1190 0.034 Uiso 1 1 calc R . .
C94 C 0.0057(2) 0.58198(17) 0.14898(10) 0.0249(7) Uani 1 1 d . . .
C95 C 0.0712(2) 0.57665(16) 0.18307(10) 0.0254(7) Uani 1 1 d . . .
H95 H 0.1065 0.5358 0.1875 0.030 Uiso 1 1 calc R . .
C96 C 0.0856(2) 0.62986(16) 0.21050(10) 0.0227(6) Uani 1 1 d . . .
H96 H 0.1295 0.6247 0.2339 0.027 Uiso 1 1 calc R . .
C97 C -0.0138(3) 0.52175(19) 0.12078(11) 0.0359(9) Uani 1 1 d . . .
H97A H -0.0589 0.5351 0.0978 0.054 Uiso 1 1 calc R . .
H97B H -0.0406 0.4844 0.1358 0.054 Uiso 1 1 calc R . .
H97C H 0.0453 0.5067 0.1104 0.054 Uiso 1 1 calc R . .
C101 C -0.0887(2) 0.58567(15) 0.34274(9) 0.0175(6) Uani 1 1 d . . .
C102 C -0.0410(2) 0.57081(18) 0.30885(10) 0.0266(7) Uani 1 1 d . . .
H102 H 0.0245 0.5604 0.3124 0.032 Uiso 1 1 calc R . .
C103 C -0.0875(2) 0.57091(19) 0.26987(10) 0.0291(8) Uani 1 1 d . . .
H103 H -0.0538 0.5589 0.2472 0.035 Uiso 1 1 calc R . .
C104 C -0.1818(2) 0.58823(18) 0.26345(10) 0.0285(7) Uani 1 1 d . . .
C105 C -0.2293(3) 0.6037(2) 0.29720(11) 0.0405(10) Uani 1 1 d . . .
H105 H -0.2943 0.6156 0.2935 0.049 Uiso 1 1 calc R . .
C106 C -0.1836(2) 0.6020(2) 0.33656(10) 0.0336(8) Uani 1 1 d . . .
H106 H -0.2180 0.6121 0.3593 0.040 Uiso 1 1 calc R . .
C107 C -0.2310(3) 0.5912(2) 0.22071(11) 0.0419(10) Uani 1 1 d . . .
H10A H -0.2366 0.6388 0.2118 0.050 Uiso 1 1 calc R . .
H10B H -0.2942 0.5712 0.2206 0.050 Uiso 1 1 calc R . .
H10C H -0.1942 0.5657 0.2021 0.050 Uiso 1 1 calc R . .
C111 C -0.03413(19) 0.49005(14) 0.40663(9) 0.0153(6) Uani 1 1 d . . .
C112 C -0.0690(2) 0.44080(15) 0.37921(9) 0.0174(6) Uani 1 1 d . . .
H112 H -0.0955 0.4537 0.3528 0.021 Uiso 1 1 calc R . .
C113 C -0.0653(2) 0.37219(15) 0.39035(9) 0.0186(6) Uani 1 1 d . . .
H113 H -0.0887 0.3388 0.3711 0.022 Uiso 1 1 calc R . .
C114 C -0.0281(2) 0.35150(15) 0.42889(9) 0.0183(6) Uani 1 1 d . . .
C115 C 0.0058(2) 0.40179(15) 0.45665(9) 0.0178(6) Uani 1 1 d . . .
H115 H 0.0303 0.3891 0.4834 0.021 Uiso 1 1 calc R . .
C116 C 0.0040(2) 0.46973(15) 0.44553(9) 0.0172(6) Uani 1 1 d . . .
H116 H 0.0289 0.5030 0.4645 0.021 Uiso 1 1 calc R . .
C117 C -0.0265(3) 0.27729(16) 0.44070(11) 0.0285(7) Uani 1 1 d . . .
H11A H -0.0503 0.2498 0.4171 0.034 Uiso 1 1 calc R . .
H11B H -0.0667 0.2702 0.4630 0.034 Uiso 1 1 calc R . .
H11C H 0.0385 0.2637 0.4496 0.034 Uiso 1 1 calc R . .
C121 C -0.0957(2) 0.62442(14) 0.42757(8) 0.0158(6) Uani 1 1 d . . .
C122 C -0.0777(2) 0.69281(15) 0.43638(9) 0.0201(6) Uani 1 1 d . . .
H122 H -0.0283 0.7156 0.4243 0.024 Uiso 1 1 calc R . .
C123 C -0.1313(2) 0.72777(15) 0.46266(9) 0.0218(6) Uani 1 1 d . . .
H123 H -0.1177 0.7743 0.4684 0.026 Uiso 1 1 calc R . .
C124 C -0.2042(2) 0.69628(16) 0.48073(9) 0.0193(6) Uani 1 1 d . . .
C125 C -0.2227(2) 0.62834(16) 0.47150(10) 0.0247(7) Uani 1 1 d . . .
H125 H -0.2724 0.6057 0.4835 0.030 Uiso 1 1 calc R . .
C126 C -0.1698(2) 0.59300(15) 0.44513(10) 0.0223(7) Uani 1 1 d . . .
H126 H -0.1844 0.5467 0.4389 0.027 Uiso 1 1 calc R . .
C127 C -0.2608(2) 0.73462(18) 0.51003(10) 0.0289(7) Uani 1 1 d . . .
H12D H -0.2395 0.7821 0.5118 0.035 Uiso 1 1 calc R . .
H12E H -0.2517 0.7135 0.5371 0.035 Uiso 1 1 calc R . .
H12F H -0.3280 0.7332 0.5002 0.035 Uiso 1 1 calc R . .
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P3 Ag1 P1 130.71(3) . . ?
P3 Ag1 S3 121.35(2) . . ?
P1 Ag1 S3 97.84(2) . . ?
P3 Ag1 S2 125.58(2) . . ?
P1 Ag1 S2 95.13(2) . . ?
S3 Ag1 S2 67.34(2) . . ?
P2 Cu1 S1 113.82(3) . . ?
P2 Cu1 S3 124.02(3) . . ?
S1 Cu1 S3 117.22(3) . . ?
C51 P1 C41 103.18(13) . . ?
C51 P1 C61 105.07(13) . . ?
C41 P1 C61 104.88(13) . . ?
C51 P1 Ag1 115.51(9) . . ?
C41 P1 Ag1 111.08(9) . . ?
C61 P1 Ag1 115.85(9) . . ?
C81 P2 C91 106.18(13) . . ?
C81 P2 C71 104.87(14) . . ?
C91 P2 C71 104.88(14) . . ?
C81 P2 Cu1 103.68(9) . . ?
C91 P2 Cu1 120.37(10) . . ?
C71 P2 Cu1 115.48(10) . . ?
C121 P3 C101 105.92(13) . . ?
C121 P3 C111 104.40(13) . . ?
C101 P3 C111 103.60(13) . . ?
C121 P3 Ag1 120.37(10) . . ?
C101 P3 Ag1 112.86(10) . . ?
C111 P3 Ag1 108.15(9) . . ?
C10 S1 Cu1 111.82(10) . . ?
C10 S2 C30 108.28(13) . . ?
C10 S2 Ag1 103.38(9) . . ?
C30 S2 Ag1 85.38(9) . . ?
C30 S3 Cu1 81.21(9) . . ?
C30 S3 Ag1 93.05(9) . . ?
Cu1 S3 Ag1 98.55(3) . . ?
C2 C1 C9A 120.6(3) . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 C11 121.8(3) . . ?
C3 C2 C11 118.9(3) . . ?
C4 C3 C2 121.2(3) . . ?
C4A C4 C3 119.0(3) . . ?
C4 C4A C9A 121.2(3) . . ?
C4 C4A C4B 130.2(3) . . ?
C9A C4A C4B 108.4(2) . . ?
C5 C4B C8A 121.1(3) . . ?
C5 C4B C4A 129.7(3) . . ?
C8A C4B C4A 109.2(2) . . ?
C6 C5 C4B 119.3(3) . . ?
C5 C6 C7 121.6(3) . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 C15 118.4(2) . . ?
C8 C7 C15 122.8(3) . . ?
C7 C8 C8A 120.8(3) . . ?
C8 C8A C4B 118.3(2) . . ?
C8 C8A C9 133.5(2) . . ?
C4B C8A C9 108.1(2) . . ?
C10 C9 C8A 129.9(2) . . ?
C10 C9 C9A 124.7(2) . . ?
C8A C9 C9A 105.3(2) . . ?
C1 C9A C4A 118.6(2) . . ?
C1 C9A C9 132.4(2) . . ?
C4A C9A C9 108.7(2) . . ?
C9 C10 S1 124.0(2) . . ?
C9 C10 S2 117.5(2) . . ?
S1 C10 S2 118.45(16) . . ?
C12 C11 C13 108.7(3) . . ?
C12 C11 C2 112.3(2) . . ?
C13 C11 C2 110.0(2) . . ?
C12 C11 C14 108.7(2) . . ?
C13 C11 C14 108.6(2) . . ?
C2 C11 C14 108.5(2) . . ?
C18 C15 C17 108.3(3) . . ?
C18 C15 C7 112.5(2) . . ?
C17 C15 C7 108.6(2) . . ?
C18 C15 C16 108.2(2) . . ?
C17 C15 C16 109.8(2) . . ?
C7 C15 C16 109.4(2) . . ?
C22 C21 C29A 120.5(3) . . ?
C21 C22 C23 119.1(3) . . ?
C21 C22 C31 122.2(3) . . ?
C23 C22 C31 118.7(3) . . ?
C24 C23 C22 121.0(3) . . ?
C24A C24 C23 119.5(3) . . ?
C24 C24A C29A 121.0(3) . . ?
C24 C24A C24B 130.0(3) . . ?
C29A C24A C24B 108.8(2) . . ?
C25 C24B C28A 120.5(3) . . ?
C25 C24B C24A 130.6(3) . . ?
C28A C24B C24A 109.0(2) . . ?
C24B C25 C26 119.6(3) . . ?
C25 C26 C27 121.3(3) . . ?
C26 C27 C28 118.6(3) . . ?
C26 C27 C35 122.0(3) . . ?
C28 C27 C35 119.4(3) . . ?
C28A C28 C27 120.8(3) . . ?
C28 C28A C24B 119.3(3) . . ?
C28 C28A C29 132.3(3) . . ?
C24B C28A C29 108.4(2) . . ?
C30 C29 C29A 128.5(3) . . ?
C30 C29 C28A 126.5(3) . . ?
C29A C29 C28A 105.0(2) . . ?
C21 C29A C24A 118.9(3) . . ?
C21 C29A C29 132.3(3) . . ?
C24A C29A C29 108.6(2) . . ?
C29 C30 S3 125.4(2) . . ?
C29 C30 S2 120.9(2) . . ?
S3 C30 S2 113.33(15) . . ?
C34 C31 C32 109.3(3) . . ?
C34 C31 C22 112.7(2) . . ?
C32 C31 C22 108.8(3) . . ?
C34 C31 C33 108.1(3) . . ?
C32 C31 C33 108.8(3) . . ?
C22 C31 C33 109.1(3) . . ?
C27 C35 C36 112.5(3) . . ?
C27 C35 C38 108.8(2) . . ?
C36 C35 C38 108.6(3) . . ?
C27 C35 C37 110.5(2) . . ?
C36 C35 C37 107.5(3) . . ?
C38 C35 C37 108.8(3) . . ?
C42 C41 C46 118.2(3) . . ?
C42 C41 P1 121.1(2) . . ?
C46 C41 P1 120.2(2) . . ?
C43 C42 C41 120.5(3) . . ?
C42 C43 C44 121.7(3) . . ?
C45 C44 C43 117.5(3) . . ?
C45 C44 C47 120.7(3) . . ?
C43 C44 C47 121.8(3) . . ?
C46 C45 C44 121.4(3) . . ?
C45 C46 C41 120.8(3) . . ?
C56 C51 C52 118.3(3) . . ?
C56 C51 P1 122.6(2) . . ?
C52 C51 P1 119.1(2) . . ?
C53 C52 C51 120.8(3) . . ?
C52 C53 C54 120.7(3) . . ?
C53 C54 C55 118.4(3) . . ?
C53 C54 C57 121.2(3) . . ?
C55 C54 C57 120.3(3) . . ?
C56 C55 C54 120.8(3) . . ?
C55 C56 C51 120.9(3) . . ?
C62 C61 C66 117.9(3) . . ?
C62 C61 P1 124.2(2) . . ?
C66 C61 P1 117.9(2) . . ?
C63 C62 C61 120.8(3) . . ?
C62 C63 C64 121.4(3) . . ?
C65 C64 C63 117.5(3) . . ?
C65 C64 C67 120.9(3) . . ?
C63 C64 C67 121.5(3) . . ?
C66 C65 C64 121.2(3) . . ?
C65 C66 C61 121.2(3) . . ?
C76 C71 C72 118.4(3) . . ?
C76 C71 P2 123.6(2) . . ?
C72 C71 P2 118.0(2) . . ?
C73 C72 C71 120.9(3) . . ?
C72 C73 C74 121.2(3) . . ?
C75 C74 C73 117.8(3) . . ?
C75 C74 C77 120.9(3) . . ?
C73 C74 C77 121.3(3) . . ?
C74 C75 C76 121.6(3) . . ?
C71 C76 C75 120.1(3) . . ?
C82 C81 C86 118.2(3) . . ?
C82 C81 P2 123.7(2) . . ?
C86 C81 P2 117.7(2) . . ?
C83 C82 C81 120.4(3) . . ?
C82 C83 C84 121.3(3) . . ?
C85 C84 C83 117.8(3) . . ?
C85 C84 C87 120.4(3) . . ?
C83 C84 C87 121.8(3) . . ?
C86 C85 C84 121.4(3) . . ?
C85 C86 C81 120.9(3) . . ?
C92 C91 C96 118.5(3) . . ?
C92 C91 P2 123.7(2) . . ?
C96 C91 P2 117.8(2) . . ?
C91 C92 C93 120.1(3) . . ?
C94 C93 C92 121.9(3) . . ?
C93 C94 C95 117.8(3) . . ?
C93 C94 C97 121.8(3) . . ?
C95 C94 C97 120.4(3) . . ?
C96 C95 C94 121.1(3) . . ?
C95 C96 C91 120.7(3) . . ?
C106 C101 C102 118.2(3) . . ?
C106 C101 P3 123.5(2) . . ?
C102 C101 P3 118.3(2) . . ?
C101 C102 C103 121.1(3) . . ?
C104 C103 C102 121.0(3) . . ?
C103 C104 C105 117.9(3) . . ?
C103 C104 C107 120.8(3) . . ?
C105 C104 C107 121.3(3) . . ?
C104 C105 C106 121.4(3) . . ?
C101 C106 C105 120.4(3) . . ?
C112 C111 C116 118.8(3) . . ?
C112 C111 P3 123.2(2) . . ?
C116 C111 P3 117.7(2) . . ?
C111 C112 C113 120.1(3) . . ?
C114 C113 C112 121.6(3) . . ?
C113 C114 C115 117.9(3) . . ?
C113 C114 C117 120.9(3) . . ?
C115 C114 C117 121.2(3) . . ?
C116 C115 C114 120.8(3) . . ?
C115 C116 C111 120.8(3) . . ?
C126 C121 C122 118.2(3) . . ?
C126 C121 P3 122.4(2) . . ?
C122 C121 P3 119.3(2) . . ?
C123 C122 C121 120.5(3) . . ?
C122 C123 C124 121.4(3) . . ?
C123 C124 C125 117.9(3) . . ?
C123 C124 C127 120.9(3) . . ?
C125 C124 C127 121.2(3) . . ?
C126 C125 C124 121.1(3) . . ?
C125 C126 C121 120.8(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P3 2.4034(8) . ?
Ag1 P1 2.4689(7) . ?
Ag1 S3 2.5717(7) . ?
Ag1 S2 2.7921(7) . ?
Cu1 P2 2.1981(8) . ?
Cu1 S1 2.2124(8) . ?
Cu1 S3 2.2587(8) . ?
P1 C51 1.820(3) . ?
P1 C41 1.822(3) . ?
P1 C61 1.826(3) . ?
P2 C81 1.816(3) . ?
P2 C91 1.820(3) . ?
P2 C71 1.822(3) . ?
P3 C121 1.815(3) . ?
P3 C101 1.820(3) . ?
P3 C111 1.834(3) . ?
S1 C10 1.727(3) . ?
S2 C10 1.798(3) . ?
S2 C30 1.798(3) . ?
S3 C30 1.767(3) . ?
C1 C2 1.393(4) . ?
C1 C9A 1.404(4) . ?
C2 C3 1.401(4) . ?
C2 C11 1.538(4) . ?
C3 C4 1.388(4) . ?
C4 C4A 1.388(4) . ?
C4A C9A 1.410(4) . ?
C4A C4B 1.453(4) . ?
C4B C5 1.387(4) . ?
C4B C8A 1.413(4) . ?
C5 C6 1.381(4) . ?
C6 C7 1.396(4) . ?
C7 C8 1.399(4) . ?
C7 C15 1.537(4) . ?
C8 C8A 1.403(4) . ?
C8A C9 1.486(4) . ?
C9 C10 1.377(4) . ?
C9 C9A 1.487(4) . ?
C11 C12 1.535(4) . ?
C11 C13 1.537(4) . ?
C11 C14 1.540(4) . ?
C15 C18 1.525(4) . ?
C15 C17 1.532(4) . ?
C15 C16 1.542(4) . ?
C21 C22 1.398(4) . ?
C21 C29A 1.401(4) . ?
C22 C23 1.400(4) . ?
C22 C31 1.538(4) . ?
C23 C24 1.390(4) . ?
C24 C24A 1.380(4) . ?
C24A C29A 1.407(4) . ?
C24A C24B 1.458(4) . ?
C24B C25 1.384(4) . ?
C24B C28A 1.405(4) . ?
C25 C26 1.387(4) . ?
C26 C27 1.394(4) . ?
C27 C28 1.404(4) . ?
C27 C35 1.530(4) . ?
C28 C28A 1.388(4) . ?
C28A C29 1.495(4) . ?
C29 C30 1.361(4) . ?
C29 C29A 1.491(4) . ?
C31 C34 1.516(5) . ?
C31 C32 1.527(5) . ?
C31 C33 1.548(5) . ?
C35 C36 1.531(4) . ?
C35 C38 1.532(4) . ?
C35 C37 1.537(4) . ?
C41 C42 1.394(4) . ?
C41 C46 1.394(4) . ?
C42 C43 1.386(4) . ?
C43 C44 1.392(4) . ?
C44 C45 1.390(4) . ?
C44 C47 1.504(4) . ?
C45 C46 1.389(4) . ?
C51 C56 1.392(4) . ?
C51 C52 1.395(4) . ?
C52 C53 1.386(4) . ?
C53 C54 1.391(4) . ?
C54 C55 1.394(4) . ?
C54 C57 1.505(4) . ?
C55 C56 1.383(4) . ?
C61 C62 1.387(4) . ?
C61 C66 1.389(4) . ?
C62 C63 1.384(4) . ?
C63 C64 1.390(4) . ?
C64 C65 1.387(4) . ?
C64 C67 1.504(4) . ?
C65 C66 1.379(4) . ?
C71 C76 1.387(4) . ?
C71 C72 1.392(4) . ?
C72 C73 1.382(5) . ?
C73 C74 1.385(5) . ?
C74 C75 1.384(5) . ?
C74 C77 1.507(5) . ?
C75 C76 1.392(5) . ?
C81 C82 1.393(4) . ?
C81 C86 1.400(4) . ?
C82 C83 1.389(4) . ?
C83 C84 1.393(4) . ?
C84 C85 1.391(5) . ?
C84 C87 1.511(4) . ?
C85 C86 1.376(5) . ?
C91 C92 1.386(4) . ?
C91 C96 1.396(4) . ?
C92 C93 1.394(4) . ?
C93 C94 1.375(5) . ?
C94 C95 1.394(5) . ?
C94 C97 1.513(4) . ?
C95 C96 1.384(4) . ?
C101 C106 1.383(4) . ?
C101 C102 1.387(4) . ?
C102 C103 1.387(4) . ?
C103 C104 1.380(5) . ?
C104 C105 1.384(5) . ?
C104 C107 1.513(5) . ?
C105 C106 1.394(5) . ?
C111 C112 1.383(4) . ?
C111 C116 1.401(4) . ?
C112 C113 1.396(4) . ?
C113 C114 1.389(4) . ?
C114 C115 1.400(4) . ?
C114 C117 1.508(4) . ?
C115 C116 1.383(4) . ?
C121 C126 1.391(4) . ?
C121 C122 1.393(4) . ?
C122 C123 1.385(4) . ?
C123 C124 1.386(4) . ?
C124 C125 1.388(4) . ?
C124 C127 1.511(4) . ?
C125 C126 1.384(4) . ?
