#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:16:22 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236923 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/98/4349887.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_4349887
loop_
_publ_author_name
'Du, Yuanxin'
'Xiang, Ji'
'Ni, Kun'
'Yun, Yapei'
'Sun, Guodong'
'Yuan, Xiaoyou'
'Sheng, Hongting'
'Zhu, Yanwu'
'Zhu, Manzhou'
_publ_section_title
;
 Design of atomically precise Au2Pd6 nanoclusters for boosting
 electrocatalytic hydrogen evolution on MoS2
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2948
_journal_paper_doi               10.1039/C8QI00697K
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C108 H78 Au2 F12 P4 Pd6 S10'
_chemical_formula_sum            'C108 H78 Au2 F12 P4 Pd6 S10'
_chemical_formula_weight         3080.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-26 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                114.7400(10)
_cell_angle_beta                 99.6240(10)
_cell_angle_gamma                103.165(2)
_cell_formula_units_Z            1
_cell_length_a                   13.5057(13)
_cell_length_b                   14.3267(14)
_cell_length_c                   15.4396(15)
_cell_measurement_reflns_used    1884
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21.67
_cell_measurement_theta_min      2.53
_cell_volume                     2522.9(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23470
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         1.521
_exptl_absorpt_coefficient_mu    4.282
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.846
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         10965
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.03P)²+0.55P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7861
_reflns_number_total             10965
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qi00697k2.cif
_cod_data_source_block           xx
_cod_database_code               4349887
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.481
_shelx_estimated_absorpt_t_max   0.513
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Au1 Au 0.57198(2) 0.61103(2) 0.58904(2) 0.04481(6) Uani 1 1 d . .
C1 C 0.1586(4) 0.2720(4) 0.7218(3) 0.0439(11) Uani 1 1 d . .
C2 C 0.2657(4) 0.2834(4) 0.7371(4) 0.0512(14) Uani 1 1 d . .
H2 H 0.3146 0.3474 0.7445 0.061 Uiso 1 1 calc R U
C3 C 0.2991(5) 0.2081(6) 0.7415(5) 0.0662(19) Uani 1 1 d . .
H3 H 0.3731 0.2189 0.7525 0.079 Uiso 1 1 calc R U
C4 C 0.2315(6) 0.1091(5) 0.7306(4) 0.0610(17) Uani 1 1 d . .
H4 H 0.2592 0.0566 0.7376 0.073 Uiso 1 1 calc R U
C5 C 0.1226(6) 0.0932(5) 0.7093(5) 0.0649(18) Uani 1 1 d . .
H5 H 0.0730 0.0267 0.6966 0.078 Uiso 1 1 calc R U
C6 C 0.0881(5) 0.1779(5) 0.7071(4) 0.0549(15) Uani 1 1 d . .
H6 H 0.0144 0.1695 0.6951 0.066 Uiso 1 1 calc R U
C7 C 0.1605(5) 0.4945(5) 0.8322(4) 0.0544(14) Uani 1 1 d . .
C8 C 0.1529(6) 0.5911(6) 0.8433(5) 0.070(2) Uani 1 1 d . .
H8 H 0.1184 0.5952 0.7868 0.084 Uiso 1 1 calc R U
C9 C 0.1964(6) 0.6890(6) 0.9401(7) 0.090(3) Uani 1 1 d . .
H9 H 0.1906 0.7563 0.9465 0.108 Uiso 1 1 calc R U
C10 C 0.2431(8) 0.6834(7) 1.0176(6) 0.094(3) Uani 1 1 d . .
H10 H 0.2704 0.7470 1.0809 0.113 Uiso 1 1 calc R U
C11 C 0.2534(5) 0.5903(6) 1.0098(4) 0.0632(17) Uani 1 1 d . .
H11 H 0.2882 0.5888 1.0678 0.076 Uiso 1 1 calc R U
C12 C 0.2133(4) 0.4924(5) 0.9162(4) 0.0486(12) Uani 1 1 d . .
H12 H 0.2227 0.4269 0.9116 0.058 Uiso 1 1 calc R U
C13 C -0.0239(4) 0.3485(5) 0.6683(4) 0.0484(13) Uani 1 1 d . .
C14 C -0.0822(4) 0.3182(5) 0.7222(4) 0.0570(15) Uani 1 1 d . .
H14 H -0.0486 0.3196 0.7821 0.068 Uiso 1 1 calc R U
C15 C -0.1939(5) 0.2847(6) 0.6855(6) 0.0660(18) Uani 1 1 d . .
H15 H -0.2364 0.2622 0.7210 0.079 Uiso 1 1 calc R U
C16 C -0.2403(5) 0.2839(5) 0.6035(6) 0.0642(18) Uani 1 1 d . .
H16 H -0.3158 0.2630 0.5821 0.077 Uiso 1 1 calc R U
C17 C -0.1827(5) 0.3124(6) 0.5476(5) 0.0654(19) Uani 1 1 d . .
H17 H -0.2181 0.3116 0.4885 0.078 Uiso 1 1 calc R U
C18 C -0.0700(4) 0.3432(4) 0.5790(4) 0.0445(11) Uani 1 1 d . .
H18 H -0.0282 0.3595 0.5401 0.053 Uiso 1 1 calc R U
C19 C 0.1452(5) 0.0901(5) 0.2324(4) 0.0484(12) Uani 1 1 d . .
C20 C 0.2387(5) 0.0882(5) 0.2572(5) 0.0575(15) Uani 1 1 d . .
H20 H 0.2948 0.1560 0.2875 0.069 Uiso 1 1 calc R U
C21 C 0.2676(5) -0.0030(5) 0.2445(5) 0.0628(17) Uani 1 1 d . .
H21 H 0.3404 0.0023 0.2614 0.075 Uiso 1 1 calc R U
C22 C 0.1855(5) -0.1033(5) 0.2057(4) 0.0553(14) Uani 1 1 d . .
H22 H 0.1998 -0.1678 0.1981 0.066 Uiso 1 1 calc R U
C23 C 0.0820(5) -0.1024(5) 0.1793(5) 0.0613(16) Uani 1 1 d . .
H23 H 0.0238 -0.1683 0.1515 0.074 Uiso 1 1 calc R U
C24 C 0.0637(5) -0.0130(5) 0.1920(5) 0.068(2) Uani 1 1 d . .
H24 H -0.0082 -0.0164 0.1732 0.081 Uiso 1 1 calc R U
C25 C 0.1591(5) 0.2532(5) 0.1652(4) 0.0559(15) Uani 1 1 d . .
C26 C 0.2228(6) 0.2052(7) 0.1136(6) 0.077(2) Uani 1 1 d . .
H26 H 0.2402 0.1480 0.1214 0.093 Uiso 1 1 calc R U
C27 C 0.2618(9) 0.2390(10) 0.0508(8) 0.117(4) Uani 1 1 d . .
H27 H 0.3103 0.2103 0.0189 0.141 Uiso 1 1 calc R U
C28 C 0.2274(9) 0.3153(9) 0.0364(7) 0.108(4) Uani 1 1 d . .
H28 H 0.2472 0.3351 -0.0114 0.129 Uiso 1 1 calc R U
C29 C 0.1695(5) 0.3607(6) 0.0854(5) 0.0668(19) Uani 1 1 d . .
H29 H 0.1503 0.4169 0.0771 0.080 Uiso 1 1 calc R U
C30 C 0.1344(5) 0.3274(5) 0.1513(4) 0.0590(16) Uani 1 1 d . .
H30 H 0.0907 0.3612 0.1869 0.071 Uiso 1 1 calc R U
C31 C -0.0240(4) 0.1755(4) 0.2177(4) 0.0477(12) Uani 1 1 d . .
C32 C -0.0891(4) 0.1113(4) 0.1188(4) 0.0531(14) Uani 1 1 d . .
H32 H -0.0610 0.0787 0.0655 0.064 Uiso 1 1 calc R U
C33 C -0.1972(5) 0.0975(5) 0.1023(5) 0.068(2) Uani 1 1 d . .
H33 H -0.2410 0.0539 0.0350 0.081 Uiso 1 1 calc R U
C34 C -0.2434(4) 0.1362(4) 0.1661(5) 0.0555(15) Uani 1 1 d . .
H34 H -0.3176 0.1240 0.1464 0.067 Uiso 1 1 calc R U
C35 C -0.1823(5) 0.1991(6) 0.2692(5) 0.0640(16) Uani 1 1 d . .
H35 H -0.2143 0.2284 0.3201 0.077 Uiso 1 1 calc R U
C36 C -0.0687(4) 0.2158(5) 0.2923(5) 0.0514(12) Uani 1 1 d . .
H36 H -0.0254 0.2551 0.3599 0.062 Uiso 1 1 calc R U
C37 C 0.1958(4) 0.1727(4) 0.4963(4) 0.0500(13) Uani 1 1 d . .
C38 C 0.1420(6) 0.0762(5) 0.4912(5) 0.0657(18) Uani 1 1 d . .
H38 H 0.0669 0.0534 0.4786 0.079 Uiso 1 1 calc R U
C39 C 0.2037(6) 0.0094(5) 0.5056(5) 0.069(2) Uani 1 1 d . .
H39 H 0.1688 -0.0546 0.5082 0.083 Uiso 1 1 calc R U
C40 C 0.3014(6) 0.0344(5) 0.5147(5) 0.0621(16) Uani 1 1 d . .
C41 C 0.3498(6) 0.1321(6) 0.5163(5) 0.0624(16) Uani 1 1 d . U
C42 C 0.2926(5) 0.1978(5) 0.5056(4) 0.0533(13) Uani 1 1 d . U
H42 H 0.3282 0.2631 0.5055 0.064 Uiso 1 1 calc R U
C43 C 0.3696(5) 0.6113(5) 0.7895(4) 0.0585(16) Uani 1 1 d . .
C44 C 0.4308(5) 0.5441(5) 0.7758(5) 0.0642(18) Uani 1 1 d . .
H44 H 0.4187 0.4870 0.7106 0.077 Uiso 1 1 calc R U
C45 C 0.5062(7) 0.5570(9) 0.8512(6) 0.086(3) Uani 1 1 d . .
C46 C 0.5234(6) 0.6416(7) 0.9478(5) 0.070(2) Uani 1 1 d . .
C47 C 0.4672(5) 0.7142(6) 0.9668(5) 0.071(2) Uani 1 1 d . .
H47 H 0.4811 0.7735 1.0312 0.085 Uiso 1 1 calc R U
C48 C 0.3888(5) 0.6930(8) 0.8839(5) 0.084(3) Uani 1 1 d . .
H48 H 0.3456 0.7382 0.8934 0.101 Uiso 1 1 calc R U
C49 C 0.4859(4) 0.8048(4) 0.6784(4) 0.0467(12) Uani 1 1 d . .
C50 C 0.5281(4) 0.7988(5) 0.7635(5) 0.0541(14) Uani 1 1 d . .
H50 H 0.5351 0.7320 0.7573 0.065 Uiso 1 1 calc R U
C51 C 0.5586(5) 0.8842(6) 0.8527(5) 0.0587(15) Uani 1 1 d . .
C52 C 0.5446(5) 0.9816(6) 0.8611(5) 0.0675(19) Uani 1 1 d . .
C53 C 0.4981(6) 0.9847(5) 0.7760(5) 0.070(2) Uani 1 1 d . .
H53 H 0.4846 1.0489 0.7813 0.084 Uiso 1 1 calc R U
C54 C 0.4721(5) 0.8982(5) 0.6868(5) 0.073(2) Uani 1 1 d . .
H54 H 0.4436 0.9023 0.6284 0.087 Uiso 1 1 calc R U
F1 F 0.3561(3) -0.0297(3) 0.5238(3) 0.0705(11) Uani 1 1 d . .
F2 F 0.4547(3) 0.1588(3) 0.5258(3) 0.0731(11) Uani 1 1 d . .
F3 F 0.5978(3) 0.6612(4) 1.0242(3) 0.0811(13) Uani 1 1 d . .
F4 F 0.5612(3) 0.4905(4) 0.8394(4) 0.0897(15) Uani 1 1 d . .
F5 F 0.5985(3) 0.8739(3) 0.9324(3) 0.0723(11) Uani 1 1 d . .
F6 F 0.5767(3) 1.0687(3) 0.9512(3) 0.0673(10) Uani 1 1 d . .
P1 P 0.12057(11) 0.38056(12) 0.71399(10) 0.0446(3) Uani 1 1 d . .
P2 P 0.11788(11) 0.21065(11) 0.25214(10) 0.0441(3) Uani 1 1 d . .
Pd1 Pd 0.19712(3) 0.41622(3) 0.60676(3) 0.04419(9) Uani 1 1 d . .
Pd2 Pd 0.19883(3) 0.33764(3) 0.40786(3) 0.04381(9) Uani 1 1 d . .
Pd3 Pd 0.32785(3) 0.54690(3) 0.55148(3) 0.04321(9) Uani 1 1 d . U
S1 S 0.12344(10) 0.24723(11) 0.48196(10) 0.0478(3) Uani 1 1 d . .
S2 S 0.27955(11) 0.59257(11) 0.69217(10) 0.0484(3) Uani 1 1 d . .
S3 S 0.45158(10) 0.69493(11) 0.56322(10) 0.0468(3) Uani 1 1 d . .
S4 S 0.30458(10) 0.46409(11) 0.38608(10) 0.0452(3) Uani 1 1 d . .
S5 S 0.42072(11) 0.45348(11) 0.58543(11) 0.0500(3) Uani 1 1 d . U
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'
S S 0.1246 0.1234 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
S4 Au1 S3 177.12(5) 2_666 .
S4 Au1 S5 88.16(5) 2_666 2_666
S3 Au1 S5 90.92(5) . 2_666
S4 Au1 S5 91.51(5) 2_666 .
S3 Au1 S5 91.36(5) . .
S5 Au1 S5 106.14(4) 2_666 .
S4 Au1 Pd2 47.41(3) 2_666 2_666
S3 Au1 Pd2 129.73(4) . 2_666
S5 Au1 Pd2 71.44(3) 2_666 2_666
S5 Au1 Pd2 138.35(4) . 2_666
S4 Au1 Au1 89.82(3) 2_666 2_666
S3 Au1 Au1 91.91(3) . 2_666
S5 Au1 Au1 55.56(3) 2_666 2_666
S5 Au1 Au1 50.58(3) . 2_666
Pd2 Au1 Au1 112.673(13) 2_666 2_666
S4 Au1 Pd3 135.21(4) 2_666 .
S3 Au1 Pd3 47.65(3) . .
S5 Au1 Pd3 99.90(3) 2_666 .
S5 Au1 Pd3 43.83(4) . .
Pd2 Au1 Pd3 171.294(13) 2_666 .
Au1 Au1 Pd3 61.249(10) 2_666 .
S4 Au1 Pd3 45.52(3) 2_666 2_666
S3 Au1 Pd3 134.00(4) . 2_666
S5 Au1 Pd3 43.66(4) 2_666 2_666
S5 Au1 Pd3 94.97(3) . 2_666
Pd2 Au1 Pd3 53.581(11) 2_666 2_666
Au1 Au1 Pd3 59.506(11) 2_666 2_666
Pd3 Au1 Pd3 120.755(11) . 2_666
C6 C1 C2 119.5(6) . .
C6 C1 P1 123.8(5) . .
C2 C1 P1 116.5(4) . .
C3 C2 C1 120.4(6) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 123.7(6) . .
C2 C3 H3 118.2 . .
C4 C3 H3 118.2 . .
C5 C4 C3 116.8(6) . .
C5 C4 H4 121.6 . .
C3 C4 H4 121.6 . .
C4 C5 C6 118.4(6) . .
C4 C5 H5 120.8 . .
C6 C5 H5 120.8 . .
C1 C6 C5 121.0(6) . .
C1 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C8 C7 C12 117.4(5) . .
C8 C7 P1 121.3(5) . .
C12 C7 P1 120.8(5) . .
C7 C8 C9 121.5(7) . .
C7 C8 H8 119.2 . .
C9 C8 H8 119.2 . .
C10 C9 C8 119.3(8) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C9 C10 C11 121.2(7) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C10 C11 C12 121.5(6) . .
C10 C11 H11 119.2 . .
C12 C11 H11 119.2 . .
C7 C12 C11 119.0(6) . .
C7 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C14 C13 C18 122.8(5) . .
C14 C13 P1 115.5(5) . .
C18 C13 P1 121.2(4) . .
C13 C14 C15 117.5(6) . .
C13 C14 H14 121.2 . .
C15 C14 H14 121.2 . .
C16 C15 C14 121.4(7) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C15 C16 C17 121.7(6) . .
C15 C16 H16 119.2 . .
C17 C16 H16 119.2 . .
C16 C17 C18 119.4(6) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
C13 C18 C17 117.0(6) . .
C13 C18 H18 121.5 . .
C17 C18 H18 121.5 . .
C20 C19 C24 114.1(6) . .
C20 C19 P2 122.8(5) . .
C24 C19 P2 122.9(5) . .
C19 C20 C21 126.7(6) . .
C19 C20 H20 116.6 . .
C21 C20 H20 116.6 . .
C20 C21 C22 117.8(6) . .
C20 C21 H21 121.1 . .
C22 C21 H21 121.1 . .
C23 C22 C21 116.1(6) . .
C23 C22 H22 121.9 . .
C21 C22 H22 121.9 . .
C24 C23 C22 121.1(6) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C23 C24 C19 124.0(6) . .
C23 C24 H24 118.0 . .
C19 C24 H24 118.0 . .
C30 C25 C26 118.3(7) . .
C30 C25 P2 123.2(6) . .
C26 C25 P2 118.4(6) . .
C25 C26 C27 120.9(8) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C28 C27 C26 117.0(9) . .
C28 C27 H27 121.5 . .
C26 C27 H27 121.5 . .
C29 C28 C27 121.7(9) . .
C29 C28 H28 119.1 . .
C27 C28 H28 119.1 . .
C28 C29 C30 119.7(8) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
C25 C30 C29 122.2(8) . .
C25 C30 H30 118.9 . .
C29 C30 H30 118.9 . .
C36 C31 C32 119.6(5) . .
C36 C31 P2 117.4(4) . .
C32 C31 P2 123.0(5) . .
C33 C32 C31 116.7(6) . .
C33 C32 H32 121.7 . .
C31 C32 H32 121.7 . .
C34 C33 C32 127.4(6) . .
C34 C33 H33 116.3 . .
C32 C33 H33 116.3 . .
C33 C34 C35 118.9(6) . .
C33 C34 H34 120.6 . .
C35 C34 H34 120.6 . .
C34 C35 C36 116.8(6) . .
C34 C35 H35 121.6 . .
C36 C35 H35 121.6 . .
C31 C36 C35 120.5(5) . .
C31 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C42 C37 C38 120.4(7) . .
C42 C37 S1 123.0(5) . .
C38 C37 S1 116.5(5) . .
C37 C38 C39 118.0(7) . .
C37 C38 H38 121.0 . .
C39 C38 H38 121.0 . .
C40 C39 C38 121.6(7) . .
C40 C39 H39 119.2 . .
C38 C39 H39 119.2 . .
C39 C40 F1 121.1(7) . .
C39 C40 C41 116.8(8) . .
F1 C40 C41 122.1(7) . .
F2 C41 C42 121.2(6) . .
F2 C41 C40 116.8(7) . .
C42 C41 C40 122.0(7) . .
C37 C42 C41 121.0(6) . .
C37 C42 H42 119.5 . .
C41 C42 H42 119.5 . .
C48 C43 C44 118.0(6) . .
C48 C43 S2 122.8(7) . .
C44 C43 S2 119.2(5) . .
C45 C44 C43 121.8(7) . .
C45 C44 H44 119.1 . .
C43 C44 H44 119.1 . .
F4 C45 C44 122.0(8) . .
F4 C45 C46 119.1(8) . .
C44 C45 C46 118.7(9) . .
F3 C46 C47 115.1(7) . .
F3 C46 C45 122.1(8) . .
C47 C46 C45 122.7(7) . .
C46 C47 C48 114.4(7) . .
C46 C47 H47 122.8 . .
C48 C47 H47 122.8 . .
C43 C48 C47 124.3(8) . .
C43 C48 H48 117.8 . .
C47 C48 H48 117.8 . .
C54 C49 C50 119.9(5) . .
C54 C49 S3 119.8(5) . .
C50 C49 S3 120.4(5) . .
C51 C50 C49 121.1(6) . .
C51 C50 H50 119.5 . .
C49 C50 H50 119.5 . .
C50 C51 F5 118.7(7) . .
C50 C51 C52 118.8(7) . .
F5 C51 C52 122.4(6) . .
F6 C52 C53 121.7(7) . .
F6 C52 C51 119.0(6) . .
C53 C52 C51 119.3(6) . .
C54 C53 C52 120.2(7) . .
C54 C53 H53 119.9 . .
C52 C53 H53 119.9 . .
C53 C54 C49 120.6(7) . .
C53 C54 H54 119.7 . .
C49 C54 H54 119.7 . .
C7 P1 C1 110.7(3) . .
C7 P1 C13 104.7(3) . .
C1 P1 C13 114.2(3) . .
C7 P1 Pd1 112.3(2) . .
C1 P1 Pd1 106.34(19) . .
C13 P1 Pd1 108.7(2) . .
C19 P2 C31 106.6(3) . .
C19 P2 C25 109.3(3) . .
C31 P2 C25 105.4(3) . .
C19 P2 Pd2 109.9(2) . .
C31 P2 Pd2 113.84(19) . .
C25 P2 Pd2 111.57(19) . .
S2 Pd1 S1 162.18(6) . .
S2 Pd1 P1 102.63(5) . .
S1 Pd1 P1 94.60(5) . .
S2 Pd1 Pd3 52.26(4) . .
S1 Pd1 Pd3 110.71(4) . .
P1 Pd1 Pd3 154.66(4) . .
S2 Pd1 Pd2 110.63(4) . .
S1 Pd1 Pd2 51.64(4) . .
P1 Pd1 Pd2 145.38(4) . .
Pd3 Pd1 Pd2 59.749(15) . .
P2 Pd2 S4 100.93(5) . .
P2 Pd2 S1 97.65(5) . .
S4 Pd2 S1 161.24(5) . .
P2 Pd2 Pd3 152.39(5) . .
S4 Pd2 Pd3 52.05(3) . .
S1 Pd2 Pd3 109.68(4) . .
P2 Pd2 Pd1 146.10(4) . .
S4 Pd2 Pd1 111.59(4) . .
S1 Pd2 Pd1 50.71(3) . .
Pd3 Pd2 Pd1 59.632(14) . .
P2 Pd2 Au1 101.73(4) . 2_666
S4 Pd2 Au1 48.09(4) . 2_666
S1 Pd2 Au1 125.07(4) . 2_666
Pd3 Pd2 Au1 65.951(12) . 2_666
Pd1 Pd2 Au1 106.901(15) . 2_666
S5 Pd3 S2 93.10(6) . .
S5 Pd3 S4 95.95(6) . .
S2 Pd3 S4 156.54(5) . .
S5 Pd3 S3 104.91(6) . .
S2 Pd3 S3 110.47(5) . .
S4 Pd3 S3 88.02(5) . .
S5 Pd3 Pd1 74.68(4) . .
S2 Pd3 Pd1 50.44(4) . .
S4 Pd3 Pd1 111.67(4) . .
S3 Pd3 Pd1 160.30(4) . .
S5 Pd3 Pd2 80.28(4) . .
S2 Pd3 Pd2 109.71(4) . .
S4 Pd3 Pd2 51.13(3) . .
S3 Pd3 Pd2 139.07(4) . .
Pd1 Pd3 Pd2 60.619(16) . .
S5 Pd3 Au1 57.19(4) . .
S2 Pd3 Au1 113.48(4) . .
S4 Pd3 Au1 89.53(4) . .
S3 Pd3 Au1 47.87(4) . .
Pd1 Pd3 Au1 129.363(19) . .
Pd2 Pd3 Au1 119.241(18) . .
S5 Pd3 Au1 51.71(4) . 2_666
S2 Pd3 Au1 143.49(5) . 2_666
S4 Pd3 Au1 45.41(4) . 2_666
S3 Pd3 Au1 90.48(4) . 2_666
Pd1 Pd3 Au1 103.661(17) . 2_666
Pd2 Pd3 Au1 60.468(14) . 2_666
Au1 Pd3 Au1 59.244(10) . 2_666
C37 S1 Pd1 109.02(18) . .
C37 S1 Pd2 108.2(2) . .
Pd1 S1 Pd2 77.65(5) . .
C43 S2 Pd1 105.5(2) . .
C43 S2 Pd3 115.1(3) . .
Pd1 S2 Pd3 77.30(4) . .
C49 S3 Pd3 111.01(16) . .
C49 S3 Au1 101.3(2) . .
Pd3 S3 Au1 84.47(5) . .
Pd2 S4 Au1 84.51(5) . 2_666
Pd2 S4 Pd3 76.82(5) . .
Au1 S4 Pd3 89.06(5) 2_666 .
Pd3 S5 Au1 84.63(5) . 2_666
Pd3 S5 Au1 78.98(5) . .
Au1 S5 Au1 73.86(4) 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 S4 2.2438(15) 2_666
Au1 S3 2.3070(15) .
Au1 S5 2.4833(15) 2_666
Au1 S5 2.6510(15) .
Au1 Pd2 3.0014(5) 2_666
Au1 Au1 3.0878(4) 2_666
Au1 Pd3 3.0962(5) .
Au1 Pd3 3.1502(5) 2_666
C1 C6 1.365(7) .
C1 C2 1.385(7) .
C1 P1 1.789(6) .
C2 C3 1.282(8) .
C2 H2 0.9500 .
C3 C4 1.427(10) .
C3 H3 0.9500 .
C4 C5 1.394(9) .
C4 H4 0.9500 .
C5 C6 1.407(8) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.350(9) .
C7 C12 1.388(8) .
C7 P1 1.750(6) .
C8 C9 1.457(9) .
C8 H8 0.9500 .
C9 C10 1.298(11) .
C9 H9 0.9500 .
C10 C11 1.331(11) .
C10 H10 0.9500 .
C11 C12 1.430(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.366(8) .
C13 C18 1.378(8) .
C13 P1 1.837(6) .
C14 C15 1.409(7) .
C14 H14 0.9500 .
C15 C16 1.310(10) .
C15 H15 0.9500 .
C16 C17 1.376(10) .
C16 H16 0.9500 .
C17 C18 1.420(7) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.265(8) .
C19 C24 1.428(8) .
C19 P2 1.761(6) .
C20 C21 1.394(8) .
C20 H20 0.9500 .
C21 C22 1.410(8) .
C21 H21 0.9500 .
C22 C23 1.394(8) .
C22 H22 0.9500 .
C23 C24 1.301(8) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.270(9) .
C25 C26 1.374(10) .
C25 P2 1.806(7) .
C26 C27 1.378(9) .
C26 H26 0.9500 .
C27 C28 1.364(12) .
C27 H27 0.9500 .
C28 C29 1.275(11) .
C28 H28 0.9500 .
C29 C30 1.399(9) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.364(8) .
C31 C32 1.400(7) .
C31 P2 1.790(6) .
C32 C33 1.392(8) .
C32 H32 0.9500 .
C33 C34 1.254(9) .
C33 H33 0.9500 .
C34 C35 1.431(8) .
C34 H34 0.9500 .
C35 C36 1.454(8) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C42 1.240(8) .
C37 C38 1.370(8) .
C37 S1 1.658(7) .
C38 C39 1.463(10) .
C38 H38 0.9500 .
C39 C40 1.254(9) .
C39 H39 0.9500 .
C40 F1 1.338(8) .
C40 C41 1.392(9) .
C41 F2 1.346(7) .
C41 C42 1.389(9) .
C42 H42 0.9500 .
C43 C48 1.367(8) .
C43 C44 1.381(10) .
C43 S2 1.646(6) .
C44 C45 1.328(10) .
C44 H44 0.9500 .
C45 F4 1.310(10) .
C45 C46 1.411(10) .
C46 F3 1.296(8) .
C46 C47 1.387(11) .
C47 C48 1.388(9) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C54 1.348(8) .
C49 C50 1.389(8) .
C49 S3 1.704(5) .
C50 C51 1.317(8) .
C50 H50 0.9500 .
C51 F5 1.339(8) .
C51 C52 1.406(10) .
C52 F6 1.334(7) .
C52 C53 1.381(10) .
C53 C54 1.330(8) .
C53 H53 0.9500 .
C54 H54 0.9500 .
P1 Pd1 2.2606(15) .
P2 Pd2 2.1999(13) .
Pd1 S2 2.1910(14) .
Pd1 S1 2.2185(13) .
Pd1 Pd3 2.7725(6) .
Pd1 Pd2 2.8001(6) .
Pd2 S4 2.2197(14) .
Pd2 S1 2.2477(14) .
Pd2 Pd3 2.7758(6) .
Pd2 Au1 3.0014(5) 2_666
Pd3 S5 2.1844(17) .
Pd3 S2 2.2474(14) .
Pd3 S4 2.2480(13) .
Pd3 S3 2.2990(14) .
Pd3 Au1 3.1502(5) 2_666
S4 Au1 2.2438(15) 2_666
S5 Au1 2.4833(15) 2_666
