#------------------------------------------------------------------------------
#$Date: 2019-11-03 12:54:03 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/83/4128333.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_4128333
loop_
_publ_author_name
'Takano, Shinjiro'
'Ito, Shun'
'Tsukuda, Tatsuya'
_publ_section_title
;
 Efficient and Selective Conversion of Phosphine-Protected
 (MAu₈)²⁺ (M = Pd, Pt) Superatoms to
 Thiolate-Protected (MAu₁₂)⁶⁺ or Alkynyl-Protected
 (MAu₁₂)⁴⁺ Superatoms via Hydride Doping.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15994
_journal_page_last               16002
_journal_paper_doi               10.1021/jacs.9b08055
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C72 H198 Au24 Pd S18 Si18'
_chemical_formula_weight         6980.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                103.768(2)
_cell_angle_beta                 112.008(2)
_cell_angle_gamma                107.269(2)
_cell_formula_units_Z            1
_cell_length_a                   16.8731(4)
_cell_length_b                   16.9117(4)
_cell_length_c                   17.0006(4)
_cell_measurement_reflns_used    27976
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.2770
_cell_measurement_theta_min      2.7490
_cell_volume                     3946.7(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC11 with Pilatus200K'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48541
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         2.664
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    22.715
_exptl_absorpt_correction_T_max  0.085
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.937
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.082
_refine_diff_density_max         3.860
_refine_diff_density_min         -2.541
_refine_diff_density_rms         0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         14396
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0354
_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)+(0.0543P)²+92.3727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12946
_reflns_number_total             14396
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b08055_si_003.cif
_cod_data_source_block           shelxs_sq
_cod_original_cell_volume        3946.65(18)
_cod_database_code               4128333
_shelx_shelxl_version_number     2018/3
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.577
_oxdiff_exptl_absorpt_empirical_full_max 2.133
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.33668(3) 0.41394(3) 0.50943(3) 0.01758(10) Uani 1 1 d . . . . .
Au2 Au 0.51916(3) 0.53521(3) 0.67642(3) 0.01694(10) Uani 1 1 d . . . . .
Au3 Au 0.48570(3) 0.36696(3) 0.56880(3) 0.01858(10) Uani 1 1 d . . . . .
Au4 Au 0.38443(3) 0.32219(3) 0.37643(3) 0.01661(10) Uani 1 1 d . . . . .
Au5 Au 0.32369(3) 0.45435(3) 0.35643(3) 0.01953(11) Uani 1 1 d . . . . .
Au6 Au 0.42457(3) 0.60856(3) 0.55882(3) 0.01899(10) Uani 1 1 d . . . . .
Au7 Au 0.38479(3) 0.37645(3) 0.69558(3) 0.02011(11) Uani 1 1 d . . . . .
Au8 Au 0.62772(3) 0.43299(3) 0.77002(3) 0.01946(11) Uani 1 1 d . . . . .
Au9 Au 0.47664(3) 0.19870(3) 0.42543(3) 0.02107(11) Uani 1 1 d . . . . .
Au10 Au 0.44818(3) 0.26305(3) 0.23263(3) 0.02048(11) Uani 1 1 d . . . . .
Au11 Au 0.16532(3) 0.27535(3) 0.30483(3) 0.02050(11) Uani 1 1 d . . . . .
Au12 Au 0.18662(3) 0.47921(3) 0.44242(3) 0.01960(11) Uani 1 1 d . . . . .
Pd1 Pd 0.500000 0.500000 0.500000 0.0130(2) Uani 1 2 d S . P . .
S1 S 0.2517(2) 0.3798(2) 0.5922(2) 0.0228(6) Uani 1 1 d . . . . .
S2 S 0.5097(2) 0.3632(2) 0.8004(2) 0.0205(6) Uani 1 1 d . . . . .
S3 S 0.7573(2) 0.4977(2) 0.7532(2) 0.0212(6) Uani 1 1 d . . . . .
S4 S 0.5046(2) 0.2356(2) 0.5755(2) 0.0236(6) Uani 1 1 d . . . . .
S5 S 0.4440(2) 0.1423(2) 0.2740(2) 0.0231(6) Uani 1 1 d . . . . .
S6 S 0.4426(2) 0.3714(2) 0.17274(19) 0.0197(6) Uani 1 1 d . . . . .
S7 S 0.2398(2) 0.1929(2) 0.2622(2) 0.0225(6) Uani 1 1 d . . . . .
S8 S 0.0704(2) 0.3406(2) 0.3299(2) 0.0209(6) Uani 1 1 d . . . . .
S9 S 0.2883(2) 0.6258(2) 0.5457(2) 0.0203(6) Uani 1 1 d . . . . .
Si1 Si 0.1080(3) 0.2151(3) 0.5952(3) 0.0384(10) Uani 1 1 d . . . . .
Si2 Si 0.6425(2) 0.4221(2) 1.0074(2) 0.0237(7) Uani 1 1 d . . . . .
Si3 Si 0.8290(3) 0.3460(3) 0.7558(3) 0.0373(9) Uani 1 1 d . . . . .
Si4 Si 0.3984(8) 0.0501(8) 0.5657(8) 0.033(2) Uani 0.6 1 d D . P A 1
Si4B Si 0.3869(12) 0.0631(12) 0.5944(11) 0.032(4) Uani 0.4 1 d D . P A 2
Si5 Si 0.5218(3) 0.0641(3) 0.1531(2) 0.0282(8) Uani 1 1 d . . . . .
Si6 Si 0.2630(2) 0.2343(2) -0.0112(2) 0.0245(7) Uani 1 1 d . . . . .
Si8 Si -0.0461(3) 0.2622(2) 0.1123(2) 0.0266(8) Uani 1 1 d . . . . .
Si9 Si 0.1807(2) 0.6345(3) 0.6572(2) 0.0263(8) Uani 1 1 d . . . . .
C1A C 0.1568(9) 0.2627(10) 0.5248(9) 0.034(3) Uani 1 1 d . . . . .
H1A1 H 0.182323 0.223411 0.499832 0.040 Uiso 1 1 calc R U . . .
H1A2 H 0.104537 0.261863 0.471850 0.040 Uiso 1 1 calc R U . . .
C1B C 0.0965(16) 0.3027(14) 0.6740(16) 0.069(6) Uani 1 1 d . . . . .
H1B1 H 0.159107 0.352291 0.717507 0.104 Uiso 1 1 calc R U . . .
H1B2 H 0.055545 0.325688 0.637771 0.104 Uiso 1 1 calc R U . . .
H1B3 H 0.068617 0.276408 0.708156 0.104 Uiso 1 1 calc R U . . .
C1C C 0.1874(14) 0.1715(13) 0.6631(13) 0.061(5) Uani 1 1 d . . . . .
H1C1 H 0.192981 0.125393 0.620851 0.091 Uiso 1 1 calc R U . . .
H1C2 H 0.250178 0.221221 0.706002 0.091 Uiso 1 1 calc R U . . .
H1C3 H 0.160720 0.145148 0.697967 0.091 Uiso 1 1 calc R U . . .
C1D C -0.0110(14) 0.1213(15) 0.5127(15) 0.080(7) Uani 1 1 d . . . . .
H1D1 H -0.005006 0.074949 0.471084 0.120 Uiso 1 1 calc R U . . .
H1D2 H -0.038744 0.095014 0.546986 0.120 Uiso 1 1 calc R U . . .
H1D3 H -0.051816 0.144294 0.476600 0.120 Uiso 1 1 calc R U . . .
C2A C 0.5436(8) 0.4348(8) 0.9170(8) 0.019(2) Uani 1 1 d . . . . .
H2A1 H 0.487899 0.418560 0.927169 0.023 Uiso 1 1 calc R U . . .
H2A2 H 0.565014 0.498492 0.924022 0.023 Uiso 1 1 calc R U . . .
C2B C 0.7604(10) 0.4854(10) 1.0177(10) 0.036(3) Uani 1 1 d . . . . .
H2B1 H 0.759107 0.460995 0.958622 0.054 Uiso 1 1 calc R U . . .
H2B2 H 0.774011 0.549302 1.034028 0.054 Uiso 1 1 calc R U . . .
H2B3 H 0.809708 0.478903 1.065852 0.054 Uiso 1 1 calc R U . . .
C2C C 0.6472(11) 0.4698(11) 1.1204(10) 0.040(4) Uani 1 1 d . . . . .
H2C1 H 0.662888 0.534208 1.137242 0.060 Uiso 1 1 calc R U . . .
H2C2 H 0.585424 0.438584 1.115638 0.060 Uiso 1 1 calc R U . . .
H2C3 H 0.695598 0.461880 1.167896 0.060 Uiso 1 1 calc R U . . .
C2D C 0.6129(11) 0.2995(10) 0.9711(10) 0.034(3) Uani 1 1 d . . . . .
H2D1 H 0.611080 0.276768 0.911532 0.051 Uiso 1 1 calc R U . . .
H2D2 H 0.661073 0.290340 1.017543 0.051 Uiso 1 1 calc R U . . .
H2D3 H 0.550900 0.267045 0.965285 0.051 Uiso 1 1 calc R U . . .
C3A C 0.7696(10) 0.4036(8) 0.6873(9) 0.028(3) Uani 1 1 d . . . . .
H3A1 H 0.806187 0.426148 0.657083 0.034 Uiso 1 1 calc R U . . .
H3A2 H 0.705805 0.358132 0.637819 0.034 Uiso 1 1 calc R U . . .
C3B C 0.7498(12) 0.2767(12) 0.7877(13) 0.056(5) Uani 1 1 d . . . . .
H3B1 H 0.691091 0.232563 0.731808 0.085 Uiso 1 1 calc R U . . .
H3B2 H 0.780831 0.245119 0.820636 0.085 Uiso 1 1 calc R U . . .
H3B3 H 0.735342 0.315436 0.827780 0.085 Uiso 1 1 calc R U . . .
C3C C 0.9418(12) 0.4310(14) 0.8601(15) 0.078(7) Uani 1 1 d . . . . .
H3C1 H 0.982804 0.467060 0.841271 0.117 Uiso 1 1 calc R U . . .
H3C2 H 0.928267 0.470494 0.900471 0.117 Uiso 1 1 calc R U . . .
H3C3 H 0.973756 0.400176 0.893326 0.117 Uiso 1 1 calc R U . . .
C3D C 0.853(2) 0.2718(18) 0.6749(19) 0.093(8) Uani 1 1 d . . . . .
H3D1 H 0.894930 0.309082 0.657997 0.140 Uiso 1 1 calc R U . . .
H3D2 H 0.882506 0.238112 0.705136 0.140 Uiso 1 1 calc R U . . .
H3D3 H 0.792825 0.229566 0.619089 0.140 Uiso 1 1 calc R U . . .
C4A C 0.3967(10) 0.1650(8) 0.5724(9) 0.031(3) Uani 1 1 d . . . . .
H4A1 H 0.340310 0.156568 0.517892 0.037 Uiso 1 1 calc R U . A 1
H4A2 H 0.394059 0.194175 0.628628 0.037 Uiso 1 1 calc R U . A 1
C4B C 0.3741(19) -0.0185(17) 0.4499(14) 0.052(7) Uani 0.65 1 d D U P A 1
H4B1 H 0.425745 0.010870 0.438379 0.079 Uiso 0.65 1 calc R U P A 1
H4B2 H 0.369248 -0.078474 0.446758 0.079 Uiso 0.65 1 calc R U P A 1
H4B3 H 0.314485 -0.024220 0.403052 0.079 Uiso 0.65 1 calc R U P A 1
C4BB C 0.387(4) -0.018(3) 0.499(3) 0.052(7) Uani 0.35 1 d D U P A 2
H4B4 H 0.382286 -0.073156 0.509109 0.079 Uiso 0.35 1 calc R U P A 2
H4B5 H 0.333791 -0.031491 0.440034 0.079 Uiso 0.35 1 calc R U P A 2
H4B6 H 0.446651 0.009358 0.497393 0.079 Uiso 0.35 1 calc R U P A 2
C4C C 0.299(2) -0.008(2) 0.585(3) 0.056(8) Uani 0.65 1 d D U P A 1
H4C1 H 0.310523 0.027673 0.646232 0.084 Uiso 0.65 1 calc R U P A 1
H4C2 H 0.239601 -0.013506 0.537679 0.084 Uiso 0.65 1 calc R U P A 1
H4C3 H 0.294364 -0.067760 0.581385 0.084 Uiso 0.65 1 calc R U P A 1
C4CB C 0.281(4) 0.007(5) 0.606(6) 0.056(9) Uani 0.35 1 d D U P A 2
H4C4 H 0.281747 -0.046621 0.617359 0.084 Uiso 0.35 1 calc R U P A 2
H4C5 H 0.281463 0.049035 0.657181 0.084 Uiso 0.35 1 calc R U P A 2
H4C6 H 0.223371 -0.010230 0.548405 0.084 Uiso 0.35 1 calc R U P A 2
C4D C 0.5145(13) 0.0728(16) 0.6615(16) 0.063(8) Uani 0.6 1 d D U P A 1
H4D1 H 0.522509 0.109303 0.720491 0.095 Uiso 0.6 1 calc R U P A 1
H4D2 H 0.515858 0.015573 0.662696 0.095 Uiso 0.6 1 calc R U P A 1
H4D3 H 0.565947 0.105450 0.651342 0.095 Uiso 0.6 1 calc R U P A 1
C4DB C 0.494(3) 0.1033(14) 0.708(2) 0.063(8) Uani 0.4 1 d D U P A 2
H4D4 H 0.495225 0.052319 0.725212 0.095 Uiso 0.4 1 calc R U P A 2
H4D5 H 0.551225 0.129973 0.702042 0.095 Uiso 0.4 1 calc R U P A 2
H4D6 H 0.493397 0.148682 0.754807 0.095 Uiso 0.4 1 calc R U P A 2
C5A C 0.5453(9) 0.1240(8) 0.2749(9) 0.027(3) Uani 1 1 d . . . . .
H5A1 H 0.559449 0.087411 0.311176 0.033 Uiso 1 1 calc R U . . .
H5A2 H 0.601299 0.182782 0.305217 0.033 Uiso 1 1 calc R U . . .
C5B C 0.5147(10) 0.1400(10) 0.0902(9) 0.032(3) Uani 1 1 d . . . . .
H5B1 H 0.460889 0.154078 0.083866 0.048 Uiso 1 1 calc R U . . .
H5B2 H 0.573279 0.195920 0.124797 0.048 Uiso 1 1 calc R U . . .
H5B3 H 0.506353 0.110164 0.028825 0.048 Uiso 1 1 calc R U . . .
C5C C 0.4062(11) -0.0395(10) 0.0906(11) 0.044(4) Uani 1 1 d . . . . .
H5C1 H 0.409639 -0.079764 0.123561 0.066 Uiso 1 1 calc R U . . .
H5C2 H 0.355098 -0.022117 0.087882 0.066 Uiso 1 1 calc R U . . .
H5C3 H 0.393661 -0.070776 0.027767 0.066 Uiso 1 1 calc R U . . .
C5D C 0.6234(11) 0.0351(11) 0.1672(10) 0.039(3) Uani 1 1 d . . . . .
H5D1 H 0.625316 -0.004935 0.200532 0.058 Uiso 1 1 calc R U . . .
H5D2 H 0.615659 0.004556 0.106298 0.058 Uiso 1 1 calc R U . . .
H5D3 H 0.682585 0.090312 0.202270 0.058 Uiso 1 1 calc R U . . .
C6A C 0.3139(8) 0.3335(8) 0.0991(8) 0.022(3) Uani 1 1 d . . . . .
H6A1 H 0.303084 0.383881 0.084584 0.027 Uiso 1 1 calc R U . . .
H6A2 H 0.280404 0.317093 0.133932 0.027 Uiso 1 1 calc R U . . .
C6B C 0.1523(10) 0.2330(10) -0.0964(9) 0.035(3) Uani 1 1 d . . . . .
H6B1 H 0.106948 0.226327 -0.072807 0.053 Uiso 1 1 calc R U . . .
H6B2 H 0.167674 0.289669 -0.105407 0.053 Uiso 1 1 calc R U . . .
H6B3 H 0.124577 0.182420 -0.155438 0.053 Uiso 1 1 calc R U . . .
C6C C 0.2363(10) 0.1281(9) 0.0089(10) 0.038(3) Uani 1 1 d . . . . .
H6C1 H 0.191830 0.121978 0.033631 0.057 Uiso 1 1 calc R U . . .
H6C2 H 0.208088 0.076550 -0.049485 0.057 Uiso 1 1 calc R U . . .
H6C3 H 0.294955 0.129933 0.053311 0.057 Uiso 1 1 calc R U . . .
C6D C 0.3471(11) 0.2471(11) -0.0580(10) 0.042(4) Uani 1 1 d . . . . .
H6D1 H 0.360703 0.303059 -0.068361 0.063 Uiso 1 1 calc R U . . .
H6D2 H 0.406009 0.249164 -0.013768 0.063 Uiso 1 1 calc R U . . .
H6D3 H 0.319142 0.195782 -0.116564 0.063 Uiso 1 1 calc R U . . .
C7A C 0.2232(10) 0.1081(9) 0.3098(10) 0.040(3) Uani 1 1 d D U . . .
H7A1 H 0.234316 0.136477 0.373308 0.048 Uiso 1 1 calc R U . B 1
H7A2 H 0.270587 0.083864 0.313476 0.048 Uiso 1 1 calc R U . B 1
Si7 Si 0.1007(6) 0.0119(6) 0.2387(6) 0.032(2) Uani 0.6 1 d D U P C 1
C7B C 0.0494(15) -0.0045(15) 0.1164(10) 0.043(5) Uani 0.6 1 d D U P C 1
H7B1 H 0.089556 -0.018707 0.091391 0.064 Uiso 0.6 1 calc R U P C 1
H7B2 H -0.014137 -0.054268 0.081653 0.064 Uiso 0.6 1 calc R U P C 1
H7B3 H 0.045534 0.050810 0.110872 0.064 Uiso 0.6 1 calc R U P C 1
C7C C 0.0246(14) 0.0392(16) 0.2871(17) 0.044(5) Uani 0.55 1 d D U P C 1
H7C1 H 0.052210 0.047846 0.352263 0.066 Uiso 0.55 1 calc R U P C 1
H7C2 H 0.020642 0.094519 0.281854 0.066 Uiso 0.55 1 calc R U P C 1
H7C3 H -0.039030 -0.010558 0.252635 0.066 Uiso 0.55 1 calc R U P C 1
C7D C 0.1112(17) -0.0928(11) 0.250(2) 0.049(6) Uani 0.55 1 d D U P C 1
H7D1 H 0.138571 -0.083582 0.315694 0.074 Uiso 0.55 1 calc R U P C 1
H7D2 H 0.048390 -0.143636 0.215622 0.074 Uiso 0.55 1 calc R U P C 1
H7D3 H 0.152269 -0.105684 0.226027 0.074 Uiso 0.55 1 calc R U P C 1
Si7B Si 0.1305(10) -0.0040(9) 0.2395(10) 0.043(4) Uani 0.4 1 d D U P C 2
C7BB C 0.0275(18) 0.002(3) 0.153(2) 0.072(10) Uani 0.4 1 d D U P C 2
H7B4 H -0.023547 -0.058606 0.113963 0.108 Uiso 0.4 1 calc R U P C 2
H7B5 H 0.005220 0.039334 0.184641 0.108 Uiso 0.4 1 calc R U P C 2
H7B6 H 0.046656 0.029181 0.114039 0.108 Uiso 0.4 1 calc R U P C 2
C7CB C 0.097(2) -0.055(2) 0.314(2) 0.065(8) Uani 0.45 1 d D U P C 2
H7C4 H 0.046513 -0.116382 0.275756 0.098 Uiso 0.45 1 calc R U P C 2
H7C5 H 0.152252 -0.057712 0.359136 0.098 Uiso 0.45 1 calc R U P C 2
H7C6 H 0.074766 -0.018669 0.346501 0.098 Uiso 0.45 1 calc R U P C 2
C7DB C 0.179(2) -0.0703(19) 0.181(2) 0.070(8) Uani 0.45 1 d D U P C 2
H7D4 H 0.130279 -0.132116 0.142213 0.104 Uiso 0.45 1 calc R U P C 2
H7D5 H 0.197978 -0.042109 0.143283 0.104 Uiso 0.45 1 calc R U P C 2
H7D6 H 0.234117 -0.071285 0.228283 0.104 Uiso 0.45 1 calc R U P C 2
C8A C 0.0181(9) 0.3635(9) 0.2256(8) 0.025(3) Uani 1 1 d . . . . .
H8A1 H 0.069269 0.410269 0.224789 0.030 Uiso 1 1 calc R U . . .
H8A2 H -0.026831 0.388454 0.230336 0.030 Uiso 1 1 calc R U . . .
C8B C -0.1341(11) 0.2879(11) 0.0289(10) 0.041(4) Uani 1 1 d . . . . .
H8B1 H -0.101027 0.343883 0.024730 0.062 Uiso 1 1 calc R U . . .
H8B2 H -0.168535 0.238410 -0.032067 0.062 Uiso 1 1 calc R U . . .
H8B3 H -0.178941 0.295011 0.050469 0.062 Uiso 1 1 calc R U . . .
C8C C 0.0390(11) 0.2519(12) 0.0706(10) 0.045(4) Uani 1 1 d . . . . .
H8C1 H 0.070421 0.308364 0.066233 0.067 Uiso 1 1 calc R U . . .
H8C2 H 0.086520 0.239487 0.113947 0.067 Uiso 1 1 calc R U . . .
H8C3 H 0.005081 0.202472 0.009593 0.067 Uiso 1 1 calc R U . . .
C8D C -0.1069(10) 0.1566(9) 0.1215(10) 0.037(3) Uani 1 1 d . . . . .
H8D1 H -0.151461 0.163364 0.143548 0.056 Uiso 1 1 calc R U . . .
H8D2 H -0.141509 0.106717 0.060680 0.056 Uiso 1 1 calc R U . . .
H8D3 H -0.060071 0.143732 0.165035 0.056 Uiso 1 1 calc R U . . .
C9A C 0.2900(9) 0.6284(9) 0.6552(8) 0.026(3) Uani 1 1 d . . . . .
H9A1 H 0.346899 0.681432 0.707033 0.031 Uiso 1 1 calc R U . . .
H9A2 H 0.294026 0.573636 0.663882 0.031 Uiso 1 1 calc R U . . .
C9B C 0.1365(11) 0.6969(11) 0.5878(12) 0.044(4) Uani 1 1 d . . . . .
H9B1 H 0.186280 0.757770 0.612163 0.065 Uiso 1 1 calc R U . . .
H9B2 H 0.118810 0.665049 0.523286 0.065 Uiso 1 1 calc R U . . .
H9B3 H 0.081018 0.700704 0.591414 0.065 Uiso 1 1 calc R U . . .
C9C C 0.0905(9) 0.5187(9) 0.6154(10) 0.033(3) Uani 1 1 d . . . . .
H9C1 H 0.071119 0.485973 0.550514 0.050 Uiso 1 1 calc R U . . .
H9C2 H 0.117191 0.487698 0.652448 0.050 Uiso 1 1 calc R U . . .
H9C3 H 0.035463 0.521110 0.620918 0.050 Uiso 1 1 calc R U . . .
C9D C 0.2176(11) 0.6967(12) 0.7801(11) 0.048(4) Uani 1 1 d . . . . .
H9D1 H 0.265469 0.758092 0.802213 0.073 Uiso 1 1 calc R U . . .
H9D2 H 0.162571 0.699099 0.785676 0.073 Uiso 1 1 calc R U . . .
H9D3 H 0.244299 0.665687 0.817206 0.073 Uiso 1 1 calc R 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'
Au Au -2.0133 8.8022 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -19 4 0.0636
-13 -1 -10 0.0655
-6 21 -14 0.0312
2 22 -8 0.0315
6 -21 14 0.0508
-22 6 0 0.0466
3 3 -23 0.0713
20 -2 -20 0.0720
18 -6 6 0.0441
-2 -3 22 0.0546
-18 1 21 0.0607
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
S1 Au1 Au3 107.64(7) . .
S1 Au1 Au5 142.97(8) . .
Au3 Au1 Au5 108.159(19) . .
S1 Au1 Pd1 152.88(8) . .
Au3 Au1 Pd1 59.621(13) . .
Au5 Au1 Pd1 59.606(13) . .
S1 Au1 Au6 110.84(8) . .
Au3 Au1 Au6 105.244(19) . .
Au5 Au1 Au6 67.964(16) . .
Pd1 Au1 Au6 56.935(12) . .
S1 Au1 Au4 139.92(8) . .
Au3 Au1 Au4 59.662(15) . .
Au5 Au1 Au4 57.602(15) . .
Pd1 Au1 Au4 57.904(12) . .
Au6 Au1 Au4 109.218(18) . .
S1 Au1 Au2 94.85(8) . .
Au3 Au1 Au2 57.464(15) . .
Au5 Au1 Au2 112.207(19) . .
Pd1 Au1 Au2 58.031(12) . .
Au6 Au1 Au2 57.731(15) . .
Au4 Au1 Au2 105.364(18) . .
S1 Au1 Au12 77.00(7) . .
Au3 Au1 Au12 174.52(2) . .
Au5 Au1 Au12 67.815(16) . .
Pd1 Au1 Au12 114.931(17) . .
Au6 Au1 Au12 69.999(16) . .
Au4 Au1 Au12 118.721(18) . .
Au2 Au1 Au12 119.938(19) . .
S1 Au1 Au7 45.42(7) . .
Au3 Au1 Au7 64.312(15) . .
Au5 Au1 Au7 171.45(2) . .
Pd1 Au1 Au7 111.928(16) . .
Au6 Au1 Au7 109.174(18) . .
Au4 Au1 Au7 117.923(18) . .
Au2 Au1 Au7 60.794(14) . .
Au12 Au1 Au7 119.393(18) . .
S1 Au1 Au11 96.83(8) . .
Au3 Au1 Au11 113.515(19) . .
Au5 Au1 Au11 59.994(15) . .
Pd1 Au1 Au11 110.163(16) . .
Au6 Au1 Au11 121.960(18) . .
Au4 Au1 Au11 62.066(15) . .
Au2 Au1 Au11 167.19(2) . .
Au12 Au1 Au11 68.141(15) . .
Au7 Au1 Au11 125.812(18) . .
S6 Au2 Au3 144.22(7) 2_666 .
S6 Au2 Pd1 155.24(7) 2_666 .
Au3 Au2 Pd1 59.869(12) . .
S6 Au2 Au6 104.31(7) 2_666 .
Au3 Au2 Au6 108.249(19) . .
Pd1 Au2 Au6 58.104(12) . .
S6 Au2 Au5 116.17(7) 2_666 2_666
Au3 Au2 Au5 70.084(17) . 2_666
Pd1 Au2 Au5 58.706(12) . 2_666
Au6 Au2 Au5 103.395(18) . 2_666
S6 Au2 Au1 131.96(7) 2_666 .
Au3 Au2 Au1 57.948(16) . .
Pd1 Au2 Au1 58.241(12) . .
Au6 Au2 Au1 60.884(15) . .
Au5 Au2 Au1 111.798(18) 2_666 .
S6 Au2 Au4 99.19(7) 2_666 2_666
Au3 Au2 Au4 111.187(18) . 2_666
Pd1 Au2 Au4 57.035(11) . 2_666
Au6 Au2 Au4 55.576(15) . 2_666
Au5 Au2 Au4 55.905(15) 2_666 2_666
Au1 Au2 Au4 105.198(17) . 2_666
S6 Au2 Au7 87.52(7) 2_666 .
Au3 Au2 Au7 65.835(16) . .
Pd1 Au2 Au7 114.959(16) . .
Au6 Au2 Au7 114.451(19) . .
Au5 Au2 Au7 128.52(2) 2_666 .
Au1 Au2 Au7 64.048(14) . .
Au4 Au2 Au7 169.03(2) 2_666 .
S6 Au2 Au8 87.58(7) 2_666 .
Au3 Au2 Au8 61.309(15) . .
Pd1 Au2 Au8 109.573(16) . .
Au6 Au2 Au8 167.66(2) . .
Au5 Au2 Au8 67.652(15) 2_666 .
Au1 Au2 Au8 113.444(18) . .
Au4 Au2 Au8 119.992(19) 2_666 .
Au7 Au2 Au8 68.663(15) . .
S6 Au2 Au10 46.40(7) 2_666 2_666
Au3 Au2 Au10 169.37(2) . 2_666
Pd1 Au2 Au10 109.570(16) . 2_666
Au6 Au2 Au10 62.335(15) . 2_666
Au5 Au2 Au10 106.226(18) 2_666 2_666
Au1 Au2 Au10 116.702(18) . 2_666
Au4 Au2 Au10 59.997(14) 2_666 2_666
Au7 Au2 Au10 121.549(18) . 2_666
Au8 Au2 Au10 127.316(18) . 2_666
S4 Au3 Au2 143.05(7) . .
S4 Au3 Pd1 150.28(8) . .
Au2 Au3 Pd1 60.738(13) . .
S4 Au3 Au1 136.68(8) . .
Au2 Au3 Au1 64.588(16) . .
Pd1 Au3 Au1 60.712(13) . .
S4 Au3 Au4 103.27(7) . .
Au2 Au3 Au4 113.61(2) . .
Pd1 Au3 Au4 59.384(12) . .
Au1 Au3 Au4 63.152(16) . .
S4 Au3 Au8 78.55(7) . .
Au2 Au3 Au8 65.792(16) . .
Pd1 Au3 Au8 113.806(17) . .
Au1 Au3 Au8 123.17(2) . .
Au4 Au3 Au8 168.57(2) . .
S4 Au3 Au6 95.39(8) . 2_666
Au2 Au3 Au6 107.514(18) . 2_666
Pd1 Au3 Au6 55.008(11) . 2_666
Au1 Au3 Au6 105.495(18) . 2_666
Au4 Au3 Au6 54.390(14) . 2_666
Au8 Au3 Au6 114.353(19) . 2_666
S4 Au3 Au9 45.89(7) . .
Au2 Au3 Au9 165.95(2) . .
Pd1 Au3 Au9 107.227(16) . .
Au1 Au3 Au9 117.508(19) . .
Au4 Au3 Au9 60.215(15) . .
Au8 Au3 Au9 117.459(19) . .
Au6 Au3 Au9 58.458(14) 2_666 .
S4 Au3 Au7 96.37(8) . .
Au2 Au3 Au7 62.833(15) . .
Pd1 Au3 Au7 113.203(17) . .
Au1 Au3 Au7 64.854(15) . .
Au4 Au3 Au7 121.448(19) . .
Au8 Au3 Au7 69.092(15) . .
Au6 Au3 Au7 168.208(19) 2_666 .
Au9 Au3 Au7 131.162(18) . .
S4 Au3 Au5 116.57(8) . 2_666
Au2 Au3 Au5 56.760(15) . 2_666
Pd1 Au3 Au5 54.507(11) . 2_666
Au1 Au3 Au5 106.751(18) . 2_666
Au4 Au3 Au5 104.842(18) . 2_666
Au8 Au3 Au5 64.837(15) . 2_666
Au6 Au3 Au5 60.574(14) 2_666 2_666
Au9 Au3 Au5 111.059(18) . 2_666
Au7 Au3 Au5 114.265(17) . 2_666
S7 Au4 Au6 141.85(8) . 2_666
S7 Au4 Au5 98.43(8) . .
Au6 Au4 Au5 109.363(19) 2_666 .
S7 Au4 Pd1 157.28(8) . .
Au6 Au4 Pd1 59.470(13) 2_666 .
Au5 Au4 Pd1 60.174(13) . .
S7 Au4 Au3 128.40(8) . .
Au6 Au4 Au3 67.937(17) 2_666 .
Au5 Au4 Au3 106.907(19) . .
Pd1 Au4 Au3 58.950(12) . .
S7 Au4 Au1 105.16(8) . .
Au6 Au4 Au1 111.450(19) 2_666 .
Au5 Au4 Au1 58.597(15) . .
Pd1 Au4 Au1 58.496(12) . .
Au3 Au4 Au1 57.186(15) . .
S7 Au4 Au2 120.64(8) . 2_666
Au6 Au4 Au2 58.977(15) 2_666 2_666
Au5 Au4 Au2 59.513(15) . 2_666
Pd1 Au4 Au2 57.401(11) . 2_666
Au3 Au4 Au2 110.949(18) . 2_666
Au1 Au4 Au2 105.686(18) . 2_666
S7 Au4 Au9 89.91(8) . .
Au6 Au4 Au9 64.256(16) 2_666 .
Au5 Au4 Au9 171.38(2) . .
Pd1 Au4 Au9 111.255(17) . .
Au3 Au4 Au9 65.755(15) . .
Au1 Au4 Au9 117.166(18) . .
Au2 Au4 Au9 117.760(19) 2_666 .
S7 Au4 Au10 81.51(7) . .
Au6 Au4 Au10 64.496(16) 2_666 .
Au5 Au4 Au10 111.327(18) . .
Pd1 Au4 Au10 112.150(16) . .
Au3 Au4 Au10 126.16(2) . .
Au1 Au4 Au10 168.24(2) . .
Au2 Au4 Au10 62.603(14) 2_666 .
Au9 Au4 Au10 71.895(15) . .
S7 Au4 Au11 45.88(7) . .
Au6 Au4 Au11 170.23(2) 2_666 .
Au5 Au4 Au11 60.902(15) . .
Pd1 Au4 Au11 112.012(16) . .
Au3 Au4 Au11 112.835(18) . .
Au1 Au4 Au11 63.710(15) . .
Au2 Au4 Au11 113.106(18) 2_666 .
Au9 Au4 Au11 125.323(18) . .
Au10 Au4 Au11 118.382(18) . .
S3 Au5 Au4 143.19(8) 2_666 .
S3 Au5 Pd1 143.15(8) 2_666 .
Au4 Au5 Pd1 60.164(13) . .
S3 Au5 Au1 145.08(7) 2_666 .
Au4 Au5 Au1 63.802(16) . .
Pd1 Au5 Au1 60.230(13) . .
S3 Au5 Au2 100.78(7) 2_666 2_666
Au4 Au5 Au2 64.580(16) . 2_666
Pd1 Au5 Au2 59.088(12) . 2_666
Au1 Au5 Au2 113.557(19) . 2_666
S3 Au5 Au11 100.06(8) 2_666 .
Au4 Au5 Au11 66.617(16) . .
Pd1 Au5 Au11 116.761(17) . .
Au1 Au5 Au11 67.387(16) . .
Au2 Au5 Au11 122.23(2) 2_666 .
S3 Au5 Au6 109.76(8) 2_666 .
Au4 Au5 Au6 106.424(18) . .
Pd1 Au5 Au6 53.823(11) . .
Au1 Au5 Au6 58.100(15) . .
Au2 Au5 Au6 102.247(18) 2_666 .
Au11 Au5 Au6 119.788(18) . .
S3 Au5 Au3 89.01(8) 2_666 2_666
Au4 Au5 Au3 104.798(18) . 2_666
Pd1 Au5 Au3 54.140(11) . 2_666
Au1 Au5 Au3 106.114(18) . 2_666
Au2 Au5 Au3 53.157(14) 2_666 2_666
Au11 Au5 Au3 170.71(2) . 2_666
Au6 Au5 Au3 57.907(14) . 2_666
S3 Au5 Au12 85.87(7) 2_666 .
Au4 Au5 Au12 116.579(18) . .
Pd1 Au5 Au12 108.537(16) . .
Au1 Au5 Au12 59.225(15) . .
Au2 Au5 Au12 166.06(2) 2_666 .
Au11 Au5 Au12 67.776(15) . .
Au6 Au5 Au12 63.854(14) . .
Au3 Au5 Au12 115.344(18) 2_666 .
S3 Au5 Au8 43.03(7) 2_666 2_666
Au4 Au5 Au8 120.914(19) . 2_666
Pd1 Au5 Au8 104.122(15) . 2_666
Au1 Au5 Au8 160.37(2) . 2_666
Au2 Au5 Au8 60.015(14) 2_666 2_666
Au11 Au5 Au8 132.206(19) . 2_666
Au6 Au5 Au8 103.685(17) . 2_666
Au3 Au5 Au8 54.611(13) 2_666 2_666
Au12 Au5 Au8 122.206(18) . 2_666
S9 Au6 Au4 151.13(8) . 2_666
S9 Au6 Pd1 147.50(7) . .
Au4 Au6 Pd1 61.069(13) 2_666 .
S9 Au6 Au2 125.06(7) . .
Au4 Au6 Au2 65.447(16) 2_666 .
Pd1 Au6 Au2 60.022(13) . .
S9 Au6 Au1 93.72(7) . .
Au4 Au6 Au1 113.34(2) 2_666 .
Pd1 Au6 Au1 58.980(12) . .
Au2 Au6 Au1 61.385(16) . .
S9 Au6 Au9 92.69(7) . 2_666
Au4 Au6 Au9 62.803(16) 2_666 2_666
Pd1 Au6 Au9 111.345(17) . 2_666
Au2 Au6 Au9 122.198(19) . 2_666
Au1 Au6 Au9 167.73(2) . 2_666
S9 Au6 Au3 126.18(7) . 2_666
Au4 Au6 Au3 57.671(15) 2_666 2_666
Pd1 Au6 Au3 55.961(11) . 2_666
Au2 Au6 Au3 108.128(18) . 2_666
Au1 Au6 Au3 105.712(18) . 2_666
Au9 Au6 Au3 62.144(14) 2_666 2_666
S9 Au6 Au10 95.46(7) . 2_666
Au4 Au6 Au10 63.417(16) 2_666 2_666
Pd1 Au6 Au10 112.540(17) . 2_666
Au2 Au6 Au10 64.120(15) . 2_666
Au1 Au6 Au10 118.701(19) . 2_666
Au9 Au6 Au10 70.996(15) 2_666 2_666
Au3 Au6 Au10 116.095(18) 2_666 2_666
S9 Au6 Au5 95.51(7) . .
Au4 Au6 Au5 108.280(18) 2_666 .
Pd1 Au6 Au5 55.109(11) . .
Au2 Au6 Au5 103.982(18) . .
Au1 Au6 Au5 53.936(14) . .
Au9 Au6 Au5 114.988(18) 2_666 .
Au3 Au6 Au5 61.518(14) 2_666 .
Au10 Au6 Au5 167.21(2) 2_666 .
S1 Au7 S2 175.13(11) . .
S1 Au7 Au2 92.14(8) . .
S2 Au7 Au2 92.73(7) . .
S1 Au7 Au3 97.09(8) . .
S2 Au7 Au3 85.99(7) . .
Au2 Au7 Au3 51.333(13) . .
S1 Au7 Au1 48.05(7) . .
S2 Au7 Au1 135.80(7) . .
Au2 Au7 Au1 55.158(13) . .
Au3 Au7 Au1 50.835(13) . .
S3 Au8 S2 172.76(11) . .
S3 Au8 Au3 95.11(8) . .
S2 Au8 Au3 90.72(7) . .
S3 Au8 Au2 94.35(8) . .
S2 Au8 Au2 92.59(8) . .
Au3 Au8 Au2 52.900(14) . .
S3 Au8 Au5 44.08(7) . 2_666
S2 Au8 Au5 143.16(8) . 2_666
Au3 Au8 Au5 60.553(14) . 2_666
Au2 Au8 Au5 52.335(13) . 2_666
S4 Au9 S5 172.33(11) . .
S4 Au9 Au4 98.79(8) . .
S5 Au9 Au4 87.31(8) . .
S4 Au9 Au6 97.47(8) . 2_666
S5 Au9 Au6 89.91(8) . 2_666
Au4 Au9 Au6 52.941(14) . 2_666
S4 Au9 Au3 47.43(8) . .
S5 Au9 Au3 139.75(8) . .
Au4 Au9 Au3 54.031(14) . .
Au6 Au9 Au3 59.397(14) 2_666 .
S5 Au10 S6 173.00(10) . .
S5 Au10 Au4 86.05(8) . .
S6 Au10 Au4 98.77(7) . .
S5 Au10 Au6 88.86(8) . 2_666
S6 Au10 Au6 98.11(7) . 2_666
Au4 Au10 Au6 52.088(14) . 2_666
S5 Au10 Au2 138.06(8) . 2_666
S6 Au10 Au2 48.62(7) . 2_666
Au4 Au10 Au2 57.401(14) . 2_666
Au6 Au10 Au2 53.546(14) 2_666 2_666
S7 Au11 S8 171.59(11) . .
S7 Au11 Au5 93.23(8) . .
S8 Au11 Au5 93.59(8) . .
S7 Au11 Au4 48.52(7) . .
S8 Au11 Au4 139.84(8) . .
Au5 Au11 Au4 52.482(14) . .
S7 Au11 Au1 98.68(8) . .
S8 Au11 Au1 89.38(7) . .
Au5 Au11 Au1 52.619(14) . .
Au4 Au11 Au1 54.224(13) . .
S9 Au12 S8 171.99(11) . .
S9 Au12 Au1 92.51(7) . .
S8 Au12 Au1 95.39(8) . .
S9 Au12 Au5 95.19(7) . .
S8 Au12 Au5 88.55(7) . .
Au1 Au12 Au5 52.961(13) . .
Au6 Pd1 Au6 179.999(13) 2_666 .
Au6 Pd1 Au3 69.030(13) 2_666 .
Au6 Pd1 Au3 110.969(13) . .
Au6 Pd1 Au3 110.971(13) 2_666 2_666
Au6 Pd1 Au3 69.030(13) . 2_666
Au3 Pd1 Au3 180.0 . 2_666
Au6 Pd1 Au4 120.541(13) 2_666 2_666
Au6 Pd1 Au4 59.459(13) . 2_666
Au3 Pd1 Au4 118.333(13) . 2_666
Au3 Pd1 Au4 61.667(13) 2_666 2_666
Au6 Pd1 Au4 59.458(13) 2_666 .
Au6 Pd1 Au4 120.541(13) . .
Au3 Pd1 Au4 61.666(13) . .
Au3 Pd1 Au4 118.334(13) 2_666 .
Au4 Pd1 Au4 180.0 2_666 .
Au6 Pd1 Au5 71.067(14) 2_666 2_666
Au6 Pd1 Au5 108.933(14) . 2_666
Au3 Pd1 Au5 71.354(13) . 2_666
Au3 Pd1 Au5 108.647(13) 2_666 2_666
Au4 Pd1 Au5 59.661(14) 2_666 2_666
Au4 Pd1 Au5 120.338(14) . 2_666
Au6 Pd1 Au5 108.933(14) 2_666 .
Au6 Pd1 Au5 71.067(14) . .
Au3 Pd1 Au5 108.647(13) . .
Au3 Pd1 Au5 71.353(13) 2_666 .
Au4 Pd1 Au5 120.339(13) 2_666 .
Au4 Pd1 Au5 59.662(13) . .
Au5 Pd1 Au5 180.0 2_666 .
Au6 Pd1 Au2 61.876(13) 2_666 2_666
Au6 Pd1 Au2 118.125(13) . 2_666
Au3 Pd1 Au2 120.608(13) . 2_666
Au3 Pd1 Au2 59.393(13) 2_666 2_666
Au4 Pd1 Au2 114.437(13) 2_666 2_666
Au4 Pd1 Au2 65.563(13) . 2_666
Au5 Pd1 Au2 117.794(13) 2_666 2_666
Au5 Pd1 Au2 62.205(13) . 2_666
Au6 Pd1 Au2 118.125(13) 2_666 .
Au6 Pd1 Au2 61.874(13) . .
Au3 Pd1 Au2 59.393(13) . .
Au3 Pd1 Au2 120.606(13) 2_666 .
Au4 Pd1 Au2 65.563(13) 2_666 .
Au4 Pd1 Au2 114.437(13) . .
Au5 Pd1 Au2 62.206(13) 2_666 .
Au5 Pd1 Au2 117.794(13) . .
Au2 Pd1 Au2 180.00(2) 2_666 .
Au6 Pd1 Au1 115.914(13) 2_666 .
Au6 Pd1 Au1 64.085(13) . .
Au3 Pd1 Au1 59.667(13) . .
Au3 Pd1 Au1 120.333(13) 2_666 .
Au4 Pd1 Au1 116.401(13) 2_666 .
Au4 Pd1 Au1 63.600(13) . .
Au5 Pd1 Au1 119.837(13) 2_666 .
Au5 Pd1 Au1 60.164(13) . .
Au2 Pd1 Au1 116.271(13) 2_666 .
Au2 Pd1 Au1 63.728(13) . .
Au6 Pd1 Au1 64.085(13) 2_666 2_666
Au6 Pd1 Au1 115.916(13) . 2_666
Au3 Pd1 Au1 120.332(13) . 2_666
Au3 Pd1 Au1 59.669(13) 2_666 2_666
Au4 Pd1 Au1 63.599(13) 2_666 2_666
Au4 Pd1 Au1 116.400(13) . 2_666
Au5 Pd1 Au1 60.162(13) 2_666 2_666
Au5 Pd1 Au1 119.838(13) . 2_666
Au2 Pd1 Au1 63.729(13) 2_666 2_666
Au2 Pd1 Au1 116.271(13) . 2_666
Au1 Pd1 Au1 180.0 . 2_666
C1A S1 Au7 108.7(5) . .
C1A S1 Au1 108.8(4) . .
Au7 S1 Au1 86.54(10) . .
C2A S2 Au8 105.9(4) . .
C2A S2 Au7 109.3(4) . .
Au8 S2 Au7 100.40(11) . .
C3A S3 Au8 105.5(4) . .
C3A S3 Au5 104.9(4) . 2_666
Au8 S3 Au5 92.89(11) . 2_666
C4A S4 Au9 107.2(4) . .
C4A S4 Au3 104.3(5) . .
Au9 S4 Au3 86.68(10) . .
C5A S5 Au9 106.8(4) . .
C5A S5 Au10 106.1(4) . .
Au9 S5 Au10 103.01(12) . .
C6A S6 Au10 103.3(4) . .
C6A S6 Au2 106.1(4) . 2_666
Au10 S6 Au2 84.97(9) . 2_666
C7A S7 Au11 104.5(5) . .
C7A S7 Au4 107.7(5) . .
Au11 S7 Au4 85.60(10) . .
C8A S8 Au11 104.4(4) . .
C8A S8 Au12 104.6(4) . .
Au11 S8 Au12 98.99(11) . .
C9A S9 Au12 104.4(5) . .
C9A S9 Au6 104.0(4) . .
Au12 S9 Au6 94.29(11) . .
C1B Si1 C1D 109.4(11) . .
C1B Si1 C1C 110.2(10) . .
C1D Si1 C1C 109.9(10) . .
C1B Si1 C1A 110.4(8) . .
C1D Si1 C1A 107.2(8) . .
C1C Si1 C1A 109.8(8) . .
C2C Si2 C2D 111.7(7) . .
C2C Si2 C2B 108.5(7) . .
C2D Si2 C2B 110.1(7) . .
C2C Si2 C2A 107.6(6) . .
C2D Si2 C2A 107.3(6) . .
C2B Si2 C2A 111.6(6) . .
C3B Si3 C3C 111.0(10) . .
C3B Si3 C3D 109.7(11) . .
C3C Si3 C3D 110.6(13) . .
C3B Si3 C3A 110.8(7) . .
C3C Si3 C3A 110.2(7) . .
C3D Si3 C3A 104.4(8) . .
C4B Si4 C4C 108.2(16) . .
C4B Si4 C4D 114.0(11) . .
C4C Si4 C4D 110.8(16) . .
C4B Si4 C4A 111.4(10) . .
C4C Si4 C4A 104.6(13) . .
C4D Si4 C4A 107.4(10) . .
C4A Si4B C4BB 107.8(19) . .
C4A Si4B C4CB 115(3) . .
C4BB Si4B C4CB 109(3) . .
C4A Si4B C4DB 103.7(12) . .
C4BB Si4B C4DB 112(3) . .
C4CB Si4B C4DB 108(3) . .
C5B Si5 C5D 111.3(7) . .
C5B Si5 C5C 109.2(7) . .
C5D Si5 C5C 111.7(7) . .
C5B Si5 C5A 109.8(6) . .
C5D Si5 C5A 105.7(6) . .
C5C Si5 C5A 109.0(6) . .
C6D Si6 C6C 110.1(8) . .
C6D Si6 C6A 110.1(6) . .
C6C Si6 C6A 110.1(6) . .
C6D Si6 C6B 108.3(7) . .
C6C Si6 C6B 110.7(6) . .
C6A Si6 C6B 107.5(6) . .
C8D Si8 C8C 110.8(8) . .
C8D Si8 C8B 110.3(7) . .
C8C Si8 C8B 108.2(7) . .
C8D Si8 C8A 112.5(6) . .
C8C Si8 C8A 109.3(6) . .
C8B Si8 C8A 105.6(6) . .
C9C Si9 C9D 109.5(7) . .
C9C Si9 C9B 112.1(7) . .
C9D Si9 C9B 109.5(8) . .
C9C Si9 C9A 108.7(6) . .
C9D Si9 C9A 105.9(6) . .
C9B Si9 C9A 111.0(6) . .
S1 C1A Si1 113.2(7) . .
S2 C2A Si2 111.4(6) . .
S3 C3A Si3 115.7(7) . .
Si4B C4A S4 120.4(10) . .
S4 C4A Si4 108.2(8) . .
S5 C5A Si5 111.4(7) . .
S6 C6A Si6 112.4(7) . .
Si7B C7A S7 121.0(9) . .
S7 C7A Si7 112.7(7) . .
C7B Si7 C7C 109.9(11) . .
C7B Si7 C7D 109.9(12) . .
C7C Si7 C7D 110.2(12) . .
C7B Si7 C7A 111.6(8) . .
C7C Si7 C7A 107.8(8) . .
C7D Si7 C7A 107.5(8) . .
C7A Si7B C7CB 109.4(11) . .
C7A Si7B C7BB 108.7(12) . .
C7CB Si7B C7BB 110.8(16) . .
C7A Si7B C7DB 107.1(11) . .
C7CB Si7B C7DB 109.8(16) . .
C7BB Si7B C7DB 110.9(17) . .
S8 C8A Si8 115.0(7) . .
S9 C9A Si9 111.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 S1 2.404(3) .
Au1 Au3 2.7636(6) .
Au1 Au5 2.7908(6) .
Au1 Pd1 2.7926(4) .
Au1 Au6 2.9310(6) .
Au1 Au4 2.9338(6) .
Au1 Au2 2.9451(6) .
Au1 Au12 3.0039(6) .
Au1 Au7 3.2266(6) .
Au1 Au11 3.2421(6) .
Au2 S6 2.390(3) 2_666
Au2 Au3 2.7489(6) .
Au2 Pd1 2.7863(4) .
Au2 Au6 2.8368(6) .
Au2 Au5 2.8729(6) 2_666
Au2 Au4 3.0109(6) 2_666
Au2 Au7 3.1322(6) .
Au2 Au8 3.1434(6) .
Au2 Au10 3.1731(6) 2_666
Au3 S4 2.358(3) .
Au3 Pd1 2.7623(4) .
Au3 Au4 2.8380(6) .
Au3 Au8 3.0234(6) .
Au3 Au6 3.1126(6) 2_666
Au3 Au9 3.1973(6) .
Au3 Au7 3.2121(6) .
Au3 Au5 3.2295(6) 2_666
Au4 S7 2.401(3) .
Au4 Au6 2.7305(6) 2_666
Au4 Au5 2.7608(6) .
Au4 Pd1 2.7748(4) .
Au4 Au9 3.0433(6) .
Au4 Au10 3.0951(6) .
Au4 Au11 3.1948(6) .
Au5 S3 2.338(3) 2_666
Au5 Pd1 2.7751(5) .
Au5 Au11 3.0414(6) .
Au5 Au6 3.2002(6) .
Au5 Au12 3.2374(6) .
Au5 Au8 3.3566(6) 2_666
Au6 S9 2.339(3) .
Au6 Pd1 2.7309(4) .
Au6 Au9 3.0820(6) 2_666
Au6 Au10 3.1236(6) 2_666
Au7 S1 2.302(3) .
Au7 S2 2.307(3) .
Au8 S3 2.293(3) .
Au8 S2 2.300(3) .
Au9 S4 2.300(3) .
Au9 S5 2.301(3) .
Au10 S5 2.303(3) .
Au10 S6 2.307(3) .
Au11 S7 2.300(3) .
Au11 S8 2.302(3) .
Au12 S9 2.306(3) .
Au12 S8 2.307(3) .
S1 C1A 1.861(14) .
S2 C2A 1.823(12) .
S3 C3A 1.830(13) .
S4 C4A 1.830(14) .
S5 C5A 1.820(13) .
S6 C6A 1.857(12) .
S7 C7A 1.810(13) .
S8 C8A 1.852(12) .
S9 C9A 1.840(12) .
Si1 C1B 1.86(2) .
Si1 C1D 1.858(19) .
Si1 C1C 1.872(18) .
Si1 C1A 1.886(13) .
Si2 C2C 1.860(13) .
Si2 C2D 1.864(14) .
Si2 C2B 1.875(14) .
Si2 C2A 1.908(12) .
Si3 C3B 1.835(17) .
Si3 C3C 1.861(18) .
Si3 C3D 1.87(2) .
Si3 C3A 1.886(14) .
Si4 C4B 1.849(17) .
Si4 C4C 1.864(17) .
Si4 C4D 1.871(17) .
Si4 C4A 1.929(17) .
Si4B C4A 1.82(2) .
Si4B C4BB 1.86(2) .
Si4B C4CB 1.86(2) .
Si4B C4DB 1.866(19) .
Si5 C5B 1.859(14) .
Si5 C5D 1.867(15) .
Si5 C5C 1.880(16) .
Si5 C5A 1.902(13) .
Si6 C6D 1.854(13) .
Si6 C6C 1.865(15) .
Si6 C6A 1.874(12) .
Si6 C6B 1.875(14) .
Si8 C8D 1.853(15) .
Si8 C8C 1.856(14) .
Si8 C8B 1.873(15) .
Si8 C8A 1.893(13) .
Si9 C9C 1.847(14) .
Si9 C9D 1.857(15) .
Si9 C9B 1.861(15) .
Si9 C9A 1.890(13) .
C7A Si7B 1.796(19) .
C7A Si7 1.891(16) .
Si7 C7B 1.839(15) .
Si7 C7C 1.872(15) .
Si7 C7D 1.881(15) .
Si7B C7CB 1.856(17) .
Si7B C7BB 1.862(17) .
Si7B C7DB 1.878(17) .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.7254 -19.1959 3.7676 -0.8874 -0.3214 0.3306
-12.8516 -0.8794 -9.9944 -0.2581 -0.0935 0.9616
-6.1939 21.3081 -14.3168 0.7683 0.2782 0.5765
1.5421 22.2418 -8.4774 0.9402 0.3405 -0.0002
5.9815 -21.4592 14.2113 -0.7782 -0.2817 -0.5613
-21.6502 5.5795 0.0809 0.0754 -0.5419 0.8370
3.1267 2.8949 -22.6029 -0.0896 0.6464 0.7577
19.7983 -1.8786 -19.7530 -0.1376 0.9905 -0.0001
18.3609 -5.7520 6.1592 -0.0422 0.3030 -0.9521
-1.6707 -3.1970 22.1510 0.0830 -0.5987 -0.7966
-17.6623 1.0511 21.4360 0.1360 -0.9796 -0.1482
