#------------------------------------------------------------------------------
#$Date: 2016-03-05 10:55:21 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177732 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/05/1540568.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_1540568
loop_
_publ_author_name
'Tofanelli, Marcus A.'
'Salorinne, Kirsi'
'Ni, Thomas W.'
'Malola, Sami'
'Newell, Brian'
'Phillips, Billy'
'Häkkinen, Hannu'
'Ackerson, Christopher J.'
_publ_section_title
;
 Jahn--Teller effects in Au25(SR)18
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              1882
_journal_paper_doi               10.1039/C5SC02134K
_journal_volume                  7
_journal_year                    2016
_chemical_compound_source        N/A
_chemical_formula_sum            'C144 H180 Au25 F6 P S18'
_chemical_formula_weight         7557.08
_chemical_name_systematic        'Au25(PET)18 +1'
_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-2014/7
_audit_update_record
;
2015-03-30 deposited with the CCDC.
2015-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                93.765(2)
_cell_angle_beta                 114.867(2)
_cell_angle_gamma                112.147(2)
_cell_formula_units_Z            1
_cell_length_a                   16.8533(7)
_cell_length_b                   17.7750(8)
_cell_length_c                   18.2364(8)
_cell_measurement_temperature    120(2)
_cell_volume                     4424.4(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            218410
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.399
_diffrn_reflns_theta_min         1.420
_exptl_absorpt_coefficient_mu    20.897
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.836
_exptl_crystal_F_000             3376
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: EtOH/Toluene'
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.092
_refine_diff_density_max         12.648
_refine_diff_density_min         -8.518
_refine_diff_density_rms         0.843
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         22176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.157
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0740P)²+120.1930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16640
_reflns_number_total             22176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc02134k2.cif
_cod_data_source_block           ca01_xs_redo_r5
_cod_depositor_comments
'Adding full bibliography for 1540567--1540568.cif.'
_cod_original_cell_volume        4424.4(3)
_cod_database_code               1540568
_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   0.083
_shelx_estimated_absorpt_t_max   0.249
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
Au1 Au 1.0000 0.5000 0.5000 0.01143(13) Uani 1 2 d S . P
Au2 Au 1.13667(4) 0.52373(3) 0.31115(3) 0.01943(11) Uani 1 1 d . . .
Au3 Au 1.22037(4) 0.72330(3) 0.43372(3) 0.01890(11) Uani 1 1 d . . .
Au4 Au 1.02055(4) 0.57671(3) 0.37435(3) 0.01684(11) Uani 1 1 d . . .
Au5 Au 0.82034(4) 0.43474(4) 0.50143(4) 0.02214(12) Uani 1 1 d . . .
Au6 Au 0.82055(4) 0.59766(3) 0.25986(3) 0.02111(12) Uani 1 1 d . . .
Au7 Au 0.82532(4) 0.44665(3) 0.34578(3) 0.01692(11) Uani 1 1 d . . .
Au8 Au 0.94820(4) 0.22576(3) 0.38356(3) 0.01826(11) Uani 1 1 d . . .
Au9 Au 0.76371(4) 0.26812(3) 0.23645(3) 0.01932(11) Uani 1 1 d . . .
Au10 Au 0.97252(4) 0.39823(3) 0.35876(3) 0.01880(11) Uani 1 1 d . . .
Au11 Au 0.69007(4) 0.51761(3) 0.36896(3) 0.01983(11) Uani 1 1 d . . .
Au12 Au 0.87272(4) 0.32576(3) 0.44209(4) 0.02219(12) Uani 1 1 d . . .
Au13 Au 0.91192(4) 0.60289(3) 0.44883(4) 0.02605(13) Uani 1 1 d . . .
S1 S 0.8022(3) 0.1581(2) 0.2604(2) 0.0221(7) Uani 1 1 d . . .
S3 S 0.6988(3) 0.4763(2) 0.4877(2) 0.0212(7) Uani 1 1 d . . .
S2 S 1.0952(3) 0.2765(2) 0.5049(2) 0.0207(7) Uani 1 1 d . . .
S4 S 0.6721(3) 0.5684(2) 0.2528(2) 0.0234(7) Uani 1 1 d . . .
S5 S 0.9622(3) 0.6263(2) 0.2530(2) 0.0210(7) Uani 1 1 d . . .
S6 S 0.7276(3) 0.3773(2) 0.1993(2) 0.0210(7) Uani 1 1 d . . .
S7 S 1.2537(3) 0.6594(2) 0.3447(2) 0.0208(7) Uani 1 1 d . . .
S8 S 1.0268(3) 0.3830(2) 0.2628(2) 0.0201(7) Uani 1 1 d . . .
S9 S 1.1926(3) 0.7989(2) 0.5190(2) 0.0216(7) Uani 1 1 d . . .
C1 C 1.0597(11) 0.2115(9) 0.5684(10) 0.027(3) Uani 1 1 d . . .
H1 H 1.0469 0.2295 0.6107 0.033 Uiso 1 1 calc R U .
H1A H 1.1082 0.2396 0.6283 0.033 Uiso 1 1 calc R U .
H1B H 0.9955 0.2055 0.5603 0.033 Uiso 1 1 calc R U .
C2 C 1.1077(11) 0.3331(9) 0.3008(9) 0.024(3) Uani 1 1 d . . .
H2 H 1.1216 0.3141 0.3502 0.029 Uiso 1 1 calc R U .
H2A H 1.1616 0.3667 0.3579 0.029 Uiso 1 1 calc R U .
H2B H 1.0708 0.2762 0.3043 0.029 Uiso 1 1 calc R U .
C3 C 0.9233(11) 0.5371(10) 0.1685(10) 0.028(3) Uani 1 1 d . . .
H3 H 0.9348 0.4895 0.1783 0.034 Uiso 1 1 calc R U .
H3A H 0.9815 0.5307 0.1748 0.034 Uiso 1 1 calc R U .
H3B H 0.8793 0.4850 0.1743 0.034 Uiso 1 1 calc R U .
C4 C 0.6720(12) 0.6694(11) 0.2794(11) 0.032(4) Uani 1 1 d . . .
H4 H 0.7231 0.7230 0.2900 0.039 Uiso 1 1 calc R U .
H4A H 0.7293 0.7041 0.3347 0.039 Uiso 1 1 calc R U .
H4B H 0.6772 0.7003 0.2371 0.039 Uiso 1 1 calc R U .
C5 C 0.5781(12) 0.6556(11) 0.2821(13) 0.038(4) Uani 1 1 d . . .
H5 H 0.5311 0.6017 0.2765 0.045 Uiso 1 1 calc R U .
H5A H 0.5214 0.6152 0.2290 0.045 Uiso 1 1 calc R U .
H5B H 0.5769 0.6296 0.3283 0.045 Uiso 1 1 calc R U .
C6 C 0.5664(11) 0.7344(10) 0.2945(11) 0.029(3) Uani 1 1 d . . .
C7 C 0.5735(14) 0.7696(11) 0.3678(11) 0.037(4) Uani 1 1 d . . .
H7 H 0.5896 0.7449 0.4133 0.045 Uiso 1 1 calc R U .
C8 C 0.5585(16) 0.8376(12) 0.3772(13) 0.048(5) Uani 1 1 d . . .
H8 H 0.5645 0.8603 0.4290 0.057 Uiso 1 1 calc R U .
C9 C 0.5343(13) 0.8750(11) 0.3122(14) 0.043(5) Uani 1 1 d . . .
H9 H 0.5229 0.9228 0.3190 0.051 Uiso 1 1 calc R U .
C10 C 0.5267(15) 0.8425(12) 0.2375(12) 0.043(5) Uani 1 1 d . . .
H10 H 0.5092 0.8671 0.1921 0.052 Uiso 1 1 calc R U .
C11 C 0.5449(15) 0.7739(12) 0.2294(12) 0.041(4) Uani 1 1 d . . .
H11 H 0.5428 0.7529 0.1790 0.050 Uiso 1 1 calc R U .
C12 C 0.5855(10) 0.3785(10) 0.4547(9) 0.023(3) Uani 1 1 d . . .
H12 H 0.5833 0.3244 0.4563 0.027 Uiso 1 1 calc R U .
H12A H 0.5764 0.3374 0.4089 0.027 Uiso 1 1 calc R U .
H12B H 0.5919 0.3533 0.5025 0.027 Uiso 1 1 calc R U .
C13 C 0.4972(11) 0.3950(10) 0.4249(10) 0.026(3) Uani 1 1 d . . .
H13 H 0.4998 0.4485 0.4188 0.031 Uiso 1 1 calc R U .
H13A H 0.5100 0.4408 0.4685 0.031 Uiso 1 1 calc R U .
H13B H 0.4876 0.4150 0.3738 0.031 Uiso 1 1 calc R U .
C14 C 0.4051(11) 0.3199(10) 0.4057(9) 0.022(3) Uani 1 1 d . . .
C15 C 0.3549(11) 0.3209(11) 0.4491(10) 0.029(3) Uani 1 1 d . . .
H15 H 0.3801 0.3691 0.4929 0.035 Uiso 1 1 calc R U .
C16 C 0.2674(13) 0.2515(13) 0.4286(12) 0.040(5) Uani 1 1 d . . .
H16 H 0.2305 0.2546 0.4551 0.048 Uiso 1 1 calc R U .
C17 C 0.2342(14) 0.1790(13) 0.3709(15) 0.049(6) Uani 1 1 d . . .
H17 H 0.1770 0.1307 0.3605 0.059 Uiso 1 1 calc R U .
C18 C 0.3693(12) 0.2473(11) 0.3442(11) 0.034(4) Uani 1 1 d . . .
H18 H 0.4028 0.2462 0.3136 0.040 Uiso 1 1 calc R U .
C19 C 0.6002(11) 0.3474(10) 0.1644(9) 0.027(3) Uani 1 1 d . . .
H19 H 0.5617 0.3604 0.1163 0.032 Uiso 1 1 calc R U .
H19A H 0.5908 0.3991 0.1635 0.032 Uiso 1 1 calc R U .
H19B H 0.5621 0.3117 0.1059 0.032 Uiso 1 1 calc R U .
C20 C 0.5575(11) 0.3006(10) 0.2153(10) 0.026(3) Uani 1 1 d . . .
H20 H 0.5936 0.2854 0.2627 0.031 Uiso 1 1 calc R U .
H20A H 0.5957 0.3352 0.2742 0.031 Uiso 1 1 calc R U .
H20B H 0.5637 0.2474 0.2145 0.031 Uiso 1 1 calc R U .
C21 C 0.4500(11) 0.2803(11) 0.1824(9) 0.028(3) Uani 1 1 d . . .
C22 C 0.4244(13) 0.3454(11) 0.1864(11) 0.032(4) Uani 1 1 d . . .
H22 H 0.4736 0.4021 0.2110 0.038 Uiso 1 1 calc R U .
C23 C 0.3262(14) 0.3273(12) 0.1539(12) 0.040(4) Uani 1 1 d . . .
H23 H 0.3088 0.3722 0.1555 0.048 Uiso 1 1 calc R U .
C24 C 1.1500(11) 0.3258(10) 0.2436(10) 0.026(3) Uani 1 1 d . . .
H24 H 1.1374 0.2732 0.2138 0.032 Uiso 1 1 calc R U .
H24A H 1.1890 0.2944 0.2639 0.032 Uiso 1 1 calc R U .
H24B H 1.0955 0.2925 0.1867 0.032 Uiso 1 1 calc R U .
C25 C 1.2125(11) 0.4076(9) 0.2381(9) 0.022(3) Uani 1 1 d . . .
C26 C 1.3065(11) 0.4622(11) 0.3069(10) 0.027(3) Uani 1 1 d . . .
H26 H 1.3302 0.4448 0.3567 0.033 Uiso 1 1 calc R U .
C27 C 1.3632(13) 0.5388(12) 0.3030(11) 0.035(4) Uani 1 1 d . . .
H27 H 1.4248 0.5744 0.3502 0.042 Uiso 1 1 calc R U .
C28 C 1.3315(12) 0.5651(11) 0.2306(11) 0.031(4) Uani 1 1 d . . .
H28 H 1.3721 0.6181 0.2282 0.038 Uiso 1 1 calc R U .
C29 C 1.2401(14) 0.5141(11) 0.1611(11) 0.035(4) Uani 1 1 d . . .
H29 H 1.2175 0.5322 0.1117 0.043 Uiso 1 1 calc R U .
C30 C 1.1814(11) 0.4340(10) 0.1660(10) 0.025(3) Uani 1 1 d . . .
H30 H 1.1198 0.3982 0.1188 0.030 Uiso 1 1 calc R U .
C31 C 1.3129(10) 0.8728(8) 0.6033(8) 0.020(3) Uani 1 1 d . . .
H31 H 1.3305 0.9308 0.6213 0.023 Uiso 1 1 calc R U .
H31A H 1.3428 0.9184 0.5811 0.023 Uiso 1 1 calc R U .
H31B H 1.3047 0.8987 0.6476 0.023 Uiso 1 1 calc R U .
C32 C 1.3812(10) 0.8368(9) 0.6417(9) 0.024(3) Uani 1 1 d . . .
H32 H 1.3647 0.7789 0.6242 0.028 Uiso 1 1 calc R U .
H32A H 1.3903 0.8112 0.5977 0.028 Uiso 1 1 calc R U .
H32B H 1.3518 0.7912 0.6641 0.028 Uiso 1 1 calc R U .
C33 C 1.4816(10) 0.9015(9) 0.7127(9) 0.023(3) Uani 1 1 d . . .
C35 C 1.6540(11) 0.9880(11) 0.7709(11) 0.033(4) Uani 1 1 d . . .
H35 H 1.7116 1.0037 0.7658 0.040 Uiso 1 1 calc R U .
C34 C 1.5651(12) 0.9278(10) 0.7072(10) 0.029(3) Uani 1 1 d . . .
H34 H 1.5623 0.9038 0.6576 0.035 Uiso 1 1 calc R U .
C37 C 0.9357(11) 0.6181(10) 0.0618(9) 0.026(3) Uani 1 1 d . . .
C38 C 1.0093(12) 0.6118(10) 0.0482(9) 0.028(3) Uani 1 1 d . . .
H38 H 1.0185 0.5624 0.0527 0.033 Uiso 1 1 calc R U .
C36 C 0.8705(13) 0.5469(12) 0.0808(10) 0.036(4) Uani 1 1 d . . .
H36 H 0.8035 0.5116 0.0423 0.044 Uiso 1 1 calc R U .
H36A H 0.8442 0.4937 0.0388 0.044 Uiso 1 1 calc R U .
H36B H 0.8146 0.5567 0.0755 0.044 Uiso 1 1 calc R U .
C39 C 1.2058(11) 0.6911(9) 0.2499(9) 0.022(3) Uani 1 1 d . . .
H39 H 1.1482 0.6546 0.1996 0.027 Uiso 1 1 calc R U .
H39A H 1.2024 0.6550 0.2038 0.027 Uiso 1 1 calc R U .
H39B H 1.1385 0.6823 0.2342 0.027 Uiso 1 1 calc R U .
C41 C 1.2629(12) 0.8481(9) 0.3155(9) 0.027(3) Uani 1 1 d . . .
C40 C 1.2698(13) 0.7854(10) 0.2599(10) 0.031(4) Uani 1 1 d . . .
H40 H 1.3095 0.8023 0.2337 0.037 Uiso 1 1 calc R U .
H40A H 1.3389 0.7958 0.2839 0.037 Uiso 1 1 calc R U .
H40B H 1.2496 0.7958 0.2037 0.037 Uiso 1 1 calc R U .
C42 C 1.1775(14) 0.8546(10) 0.2923(11) 0.034(4) Uani 1 1 d . . .
H42 H 1.1197 0.8165 0.2430 0.040 Uiso 1 1 calc R U .
C45 C 1.4856(10) 0.9395(9) 0.7838(9) 0.022(3) Uani 1 1 d . . .
H45 H 1.4279 0.9235 0.7887 0.026 Uiso 1 1 calc R U .
C43 C 1.6580(14) 1.0252(10) 0.8423(11) 0.039(4) Uani 1 1 d . . .
H43 H 1.7183 1.0671 0.8868 0.046 Uiso 1 1 calc R U .
C44 C 1.5743(14) 1.0010(11) 0.8479(11) 0.038(4) Uani 1 1 d . . .
H44 H 1.5767 1.0268 0.8966 0.046 Uiso 1 1 calc R U .
C46 C 1.0683(14) 0.6747(13) 0.0286(11) 0.043(5) Uani 1 1 d . . .
H46 H 1.1157 0.6679 0.0173 0.051 Uiso 1 1 calc R U .
C47 C 1.0582(13) 0.7478(13) 0.0255(12) 0.044(5) Uani 1 1 d . . .
H47 H 1.1012 0.7928 0.0149 0.052 Uiso 1 1 calc R U .
C49 C 0.9278(15) 0.6923(13) 0.0578(12) 0.043(5) Uani 1 1 d . . .
H49 H 0.8809 0.6999 0.0693 0.051 Uiso 1 1 calc R U .
C48 C 0.9868(17) 0.7565(13) 0.0374(13) 0.050(5) Uani 1 1 d . . .
H48 H 0.9776 0.8057 0.0318 0.060 Uiso 1 1 calc R U .
C51 C 0.9716(13) 0.0724(9) 0.4603(11) 0.029(3) Uani 1 1 d . . .
C55 C 0.8759(13) 0.0349(10) 0.4461(11) 0.033(4) Uani 1 1 d . . .
H55 H 0.8619 0.0445 0.4901 0.040 Uiso 1 1 calc R U .
C50 C 1.0531(14) 0.1260(10) 0.5466(11) 0.043(5) Uani 1 1 d . . .
H50 H 1.0964 0.1072 0.5838 0.051 Uiso 1 1 calc R U .
H50A H 1.1159 0.1327 0.5505 0.051 Uiso 1 1 calc R U .
H50B H 1.0436 0.0962 0.5884 0.051 Uiso 1 1 calc R U .
C52 C 0.9914(17) 0.0594(11) 0.3951(14) 0.046(5) Uani 1 1 d . . .
H52 H 1.0571 0.0843 0.4056 0.056 Uiso 1 1 calc R U .
C54 C 0.820(2) -0.0280(13) 0.3026(14) 0.061(7) Uani 1 1 d . . .
H54 H 0.7675 -0.0625 0.2489 0.073 Uiso 1 1 calc R U .
C53 C 0.916(2) 0.0100(14) 0.3139(13) 0.063(8) Uani 1 1 d . . .
H53 H 0.9290 0.0027 0.2688 0.076 Uiso 1 1 calc R U .
C59 C 1.3474(14) 0.9022(10) 0.3874(11) 0.041(5) Uani 1 1 d . . .
H59 H 1.4068 0.8984 0.4026 0.049 Uiso 1 1 calc R U .
C58 C 1.3438(15) 0.9628(11) 0.4375(11) 0.043(5) Uani 1 1 d . . .
H58 H 1.4004 0.9980 0.4890 0.052 Uiso 1 1 calc R U .
C56 C 1.1753(16) 0.9161(13) 0.3406(14) 0.048(5) Uani 1 1 d . . .
H56 H 1.1162 0.9206 0.3242 0.058 Uiso 1 1 calc R U .
C57 C 1.260(2) 0.9721(13) 0.4138(15) 0.057(6) Uani 1 1 d . . .
H57 H 1.2599 1.0159 0.4463 0.069 Uiso 1 1 calc R U .
C62 C 0.3802(12) 0.1990(11) 0.1473(11) 0.034(4) Uani 1 1 d . . .
H62 H 0.3978 0.1545 0.1439 0.040 Uiso 1 1 calc R U .
C61 C 0.2807(12) 0.1813(13) 0.1158(11) 0.038(4) Uani 1 1 d . . .
H61 H 0.2316 0.1245 0.0916 0.046 Uiso 1 1 calc R U .
C60 C 0.2539(13) 0.2452(15) 0.1197(13) 0.051(5) Uani 1 1 d . . .
H60 H 0.1872 0.2330 0.0992 0.061 Uiso 1 1 calc R U .
C65 C 0.6901(14) 0.1326(12) 0.0582(10) 0.037(4) Uani 1 1 d . . .
C63 C 0.8387(12) 0.1413(12) 0.1820(11) 0.035(4) Uani 1 1 d . . .
H63 H 0.9049 0.1621 0.1940 0.042 Uiso 1 1 calc R U .
H63A H 0.8789 0.1967 0.1781 0.042 Uiso 1 1 calc R U .
H63B H 0.8799 0.1115 0.2006 0.042 Uiso 1 1 calc R U .
C64 C 0.7550(13) 0.0920(11) 0.0982(10) 0.037(4) Uani 1 1 d . . .
H64 H 0.7431 0.0383 0.0714 0.045 Uiso 1 1 calc R U .
H64A H 0.7150 0.0369 0.1027 0.045 Uiso 1 1 calc R U .
H64B H 0.7803 0.0809 0.0607 0.045 Uiso 1 1 calc R U .
C69 C 0.7234(16) 0.2023(14) 0.0300(11) 0.047(5) Uani 1 1 d . . .
H69 H 0.7858 0.2217 0.0330 0.056 Uiso 1 1 calc R U .
C67 C 0.5442(15) 0.1450(17) 0.0195(11) 0.056(6) Uani 1 1 d . . .
H67 H 0.4812 0.1247 0.0152 0.067 Uiso 1 1 calc R U .
C66 C 0.5999(14) 0.1048(13) 0.0530(11) 0.046(5) Uani 1 1 d . . .
H66 H 0.5763 0.0575 0.0728 0.055 Uiso 1 1 calc R U .
C68 C 0.577(2) 0.214(2) -0.0083(13) 0.074(9) Uani 1 1 d . . .
H68 H 0.5370 0.2415 -0.0315 0.089 Uiso 1 1 calc R U .
C70 C 0.667(2) 0.2446(19) -0.0029(13) 0.070(8) Uani 1 1 d . . .
H70 H 0.6905 0.2932 -0.0209 0.084 Uiso 1 1 calc R U .
C71 C 0.2845(15) 0.1760(13) 0.3271(15) 0.054(6) Uani 1 1 d . . .
H71 H 0.2613 0.1261 0.2862 0.065 Uiso 1 1 calc R U .
C72 C 0.8013(14) -0.0161(11) 0.3681(14) 0.046(5) Uani 1 1 d . . .
H72 H 0.7362 -0.0434 0.3593 0.055 Uiso 1 1 calc R U .
F5 F 0.0546(19) 1.0634(14) 0.9488(18) 0.151(10) Uani 1 1 d . . .
F6 F 0.116(3) 1.0009(18) 0.891(2) 0.197(14) Uani 1 1 d . . .
P3 P 0.0191(11) 0.9701(8) 0.9007(9) 0.141(5) Uani 1 1 d . . .
F7 F 0.001(2) 0.8880(14) 0.8653(19) 0.146(10) Uani 1 1 d . . .
F8 F -0.062(3) 0.934(2) 0.918(3) 0.28(3) Uani 1 1 d . . .
F11 F -0.0427(16) 1.0100(18) 0.8186(11) 0.150(10) Uani 1 1 d . . .
F13 F 0.092(4) 0.953(3) 0.985(4) 0.30(3) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 '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'
Au Au -2.0133 8.8022 '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
Au13 Au1 Au13 180.00(3) 2_766 .
Au13 Au1 Au10 71.037(17) 2_766 .
Au13 Au1 Au10 108.963(17) . .
Au13 Au1 Au10 108.963(17) 2_766 2_766
Au13 Au1 Au10 71.037(17) . 2_766
Au10 Au1 Au10 180.00(2) . 2_766
Au13 Au1 Au5 109.198(18) 2_766 .
Au13 Au1 Au5 70.802(18) . .
Au10 Au1 Au5 106.923(17) . .
Au10 Au1 Au5 73.076(17) 2_766 .
Au13 Au1 Au5 70.802(18) 2_766 2_766
Au13 Au1 Au5 109.199(18) . 2_766
Au10 Au1 Au5 73.078(17) . 2_766
Au10 Au1 Au5 106.923(17) 2_766 2_766
Au5 Au1 Au5 180.0 . 2_766
Au13 Au1 Au4 61.368(18) 2_766 2_766
Au13 Au1 Au4 118.631(18) . 2_766
Au10 Au1 Au4 117.358(15) . 2_766
Au10 Au1 Au4 62.641(15) 2_766 2_766
Au5 Au1 Au4 59.094(15) . 2_766
Au5 Au1 Au4 120.905(15) 2_766 2_766
Au13 Au1 Au4 118.632(18) 2_766 .
Au13 Au1 Au4 61.368(18) . .
Au10 Au1 Au4 62.642(15) . .
Au10 Au1 Au4 117.358(15) 2_766 .
Au5 Au1 Au4 120.906(15) . .
Au5 Au1 Au4 59.096(15) 2_766 .
Au4 Au1 Au4 180.00(2) 2_766 .
Au13 Au1 Au12 115.335(18) 2_766 2_766
Au13 Au1 Au12 64.666(18) . 2_766
Au10 Au1 Au12 121.472(15) . 2_766
Au10 Au1 Au12 58.528(15) 2_766 2_766
Au5 Au1 Au12 121.806(17) . 2_766
Au5 Au1 Au12 58.194(17) 2_766 2_766
Au4 Au1 Au12 114.684(16) 2_766 2_766
Au4 Au1 Au12 65.316(16) . 2_766
Au13 Au1 Au12 64.666(18) 2_766 .
Au13 Au1 Au12 115.333(18) . .
Au10 Au1 Au12 58.529(15) . .
Au10 Au1 Au12 121.470(15) 2_766 .
Au5 Au1 Au12 58.193(17) . .
Au5 Au1 Au12 121.808(17) 2_766 .
Au4 Au1 Au12 65.315(16) 2_766 .
Au4 Au1 Au12 114.685(16) . .
Au12 Au1 Au12 180.0 2_766 .
Au13 Au1 Au7 57.985(16) 2_766 2_766
Au13 Au1 Au7 122.016(16) . 2_766
Au10 Au1 Au7 119.474(16) . 2_766
Au10 Au1 Au7 60.527(16) 2_766 2_766
Au5 Au1 Au7 118.448(16) . 2_766
Au5 Au1 Au7 61.550(16) 2_766 2_766
Au4 Au1 Au7 64.458(15) 2_766 2_766
Au4 Au1 Au7 115.542(15) . 2_766
Au12 Au1 Au7 63.807(16) 2_766 2_766
Au12 Au1 Au7 116.192(16) . 2_766
Au13 Au1 Au7 122.015(16) 2_766 .
Au13 Au1 Au7 57.984(16) . .
Au10 Au1 Au7 60.527(16) . .
Au10 Au1 Au7 119.473(16) 2_766 .
Au5 Au1 Au7 61.552(16) . .
Au5 Au1 Au7 118.450(16) 2_766 .
Au4 Au1 Au7 115.542(15) 2_766 .
Au4 Au1 Au7 64.458(15) . .
Au12 Au1 Au7 116.192(16) 2_766 .
Au12 Au1 Au7 63.808(16) . .
Au7 Au1 Au7 180.00(2) 2_766 .
S7 Au2 S8 171.06(12) . .
S7 Au2 Au4 93.93(9) . .
S8 Au2 Au4 94.29(9) . .
S7 Au2 Au5 86.05(9) . 2_766
S8 Au2 Au5 101.69(9) . 2_766
Au4 Au2 Au5 53.387(16) . 2_766
S7 Au2 Au10 144.23(9) . .
S8 Au2 Au10 44.70(9) . .
Au4 Au2 Au10 54.631(16) . .
Au5 Au2 Au10 62.268(17) 2_766 .
S7 Au3 S9 174.45(13) . .
S7 Au3 Au4 93.83(9) . .
S9 Au3 Au4 90.09(9) . .
S7 Au3 Au5 88.14(9) . 2_766
S9 Au3 Au5 97.34(9) . 2_766
Au4 Au3 Au5 54.107(17) . 2_766
S7 Au3 Au12 138.58(9) . 2_766
S9 Au3 Au12 46.96(9) . 2_766
Au4 Au3 Au12 57.760(17) . 2_766
Au5 Au3 Au12 51.326(17) 2_766 2_766
S5 Au4 Au5 146.18(9) . 2_766
S5 Au4 Au1 153.37(9) . .
Au5 Au4 Au1 60.407(15) 2_766 .
S5 Au4 Au13 99.91(9) . .
Au5 Au4 Au13 107.53(2) 2_766 .
Au1 Au4 Au13 57.988(15) . .
S5 Au4 Au10 120.91(9) . .
Au5 Au4 Au10 71.83(2) 2_766 .
Au1 Au4 Au10 58.452(14) . .
Au13 Au4 Au10 103.18(2) . .
S5 Au4 Au7 97.94(9) . .
Au5 Au4 Au7 113.83(2) 2_766 .
Au1 Au4 Au7 58.073(13) . .
Au13 Au4 Au7 54.945(18) . .
Au10 Au4 Au7 57.185(17) . .
S5 Au4 Au2 89.43(9) . .
Au5 Au4 Au2 65.526(19) 2_766 .
Au1 Au4 Au2 111.743(19) . .
Au13 Au4 Au2 169.56(2) . .
Au10 Au4 Au2 67.667(18) . .
Au7 Au4 Au2 119.44(2) . .
S5 Au4 Au3 87.36(9) . .
Au5 Au4 Au3 63.477(19) 2_766 .
Au1 Au4 Au3 114.450(19) . .
Au13 Au4 Au3 114.86(2) . .
Au10 Au4 Au3 127.64(2) . .
Au7 Au4 Au3 169.09(2) . .
Au2 Au4 Au3 69.904(18) . .
S5 Au4 Au12 128.05(9) . 2_766
Au5 Au4 Au12 55.956(19) 2_766 2_766
Au1 Au4 Au12 57.381(14) . 2_766
Au13 Au4 Au12 60.677(19) . 2_766
Au10 Au4 Au12 110.67(2) . 2_766
Au7 Au4 Au12 104.88(2) . 2_766
Au2 Au4 Au12 116.76(2) . 2_766
Au3 Au4 Au12 64.574(17) . 2_766
S5 Au4 Au6 44.08(9) . .
Au5 Au4 Au6 167.53(2) 2_766 .
Au1 Au4 Au6 109.422(18) . .
Au13 Au4 Au6 60.015(18) . .
Au10 Au4 Au6 110.02(2) . .
Au7 Au4 Au6 60.605(17) . .
Au2 Au4 Au6 126.86(2) . .
Au3 Au4 Au6 119.61(2) . .
Au12 Au4 Au6 113.21(2) 2_766 .
S3 Au5 Au12 148.93(9) . .
S3 Au5 Au4 139.79(9) . 2_766
Au12 Au5 Au4 66.91(2) . 2_766
S3 Au5 Au1 138.54(9) . .
Au12 Au5 Au1 60.997(16) . .
Au4 Au5 Au1 60.499(15) 2_766 .
S3 Au5 Au7 102.35(9) . .
Au12 Au5 Au7 64.05(2) . .
Au4 Au5 Au7 115.03(2) 2_766 .
Au1 Au5 Au7 59.587(14) . .
S3 Au5 Au3 106.92(9) . 2_766
Au12 Au5 Au3 67.74(2) . 2_766
Au4 Au5 Au3 62.416(18) 2_766 2_766
Au1 Au5 Au3 113.64(2) . 2_766
Au7 Au5 Au3 126.35(3) . 2_766
S3 Au5 Au2 78.82(9) . 2_766
Au12 Au5 Au2 122.61(2) . 2_766
Au4 Au5 Au2 61.090(18) 2_766 2_766
Au1 Au5 Au2 108.39(2) . 2_766
Au7 Au5 Au2 163.18(3) . 2_766
Au3 Au5 Au2 67.980(18) 2_766 2_766
S3 Au5 Au13 85.47(9) . .
Au12 Au5 Au13 103.80(2) . .
Au4 Au5 Au13 105.49(2) 2_766 .
Au1 Au5 Au13 53.526(14) . .
Au7 Au5 Au13 52.203(17) . .
Au3 Au5 Au13 166.94(2) 2_766 .
Au2 Au5 Au13 111.67(2) 2_766 .
S3 Au5 Au10 103.11(9) . 2_766
Au12 Au5 Au10 107.04(2) . 2_766
Au4 Au5 Au10 56.094(18) 2_766 2_766
Au1 Au5 Au10 53.311(13) . 2_766
Au7 Au5 Au10 102.48(2) . 2_766
Au3 Au5 Au10 113.00(2) 2_766 2_766
Au2 Au5 Au10 61.290(17) 2_766 2_766
Au13 Au5 Au10 58.750(17) . 2_766
S3 Au5 Au11 43.08(9) . .
Au12 Au5 Au11 119.80(2) . .
Au4 Au5 Au11 159.71(3) 2_766 .
Au1 Au5 Au11 104.442(18) . .
Au7 Au5 Au11 59.807(17) . .
Au3 Au5 Au11 137.49(2) 2_766 .
Au2 Au5 Au11 117.42(2) 2_766 .
Au13 Au5 Au11 55.041(16) . .
Au10 Au5 Au11 104.46(2) 2_766 .
S4 Au6 S5 174.32(13) . .
S4 Au6 Au13 91.04(9) . .
S5 Au6 Au13 94.64(9) . .
S4 Au6 Au7 88.76(9) . .
S5 Au6 Au7 94.76(9) . .
Au13 Au6 Au7 50.766(16) . .
S4 Au6 Au4 139.01(9) . .
S5 Au6 Au4 46.17(8) . .
Au13 Au6 Au4 52.377(16) . .
Au7 Au6 Au4 55.107(15) . .
S6 Au7 Au13 138.83(9) . .
S6 Au7 Au1 150.92(9) . .
Au13 Au7 Au1 59.243(16) . .
S6 Au7 Au10 91.85(9) . .
Au13 Au7 Au10 108.88(2) . .
Au1 Au7 Au10 59.174(15) . .
S6 Au7 Au5 139.90(9) . .
Au13 Au7 Au5 70.14(2) . .
Au1 Au7 Au5 58.861(15) . .
Au10 Au7 Au5 103.86(2) . .
S6 Au7 Au12 109.97(9) . .
Au13 Au7 Au12 111.13(2) . .
Au1 Au7 Au12 57.832(14) . .
Au10 Au7 Au12 56.184(17) . .
Au5 Au7 Au12 55.511(18) . .
S6 Au7 Au4 107.73(9) . .
Au13 Au7 Au4 59.18(2) . .
Au1 Au7 Au4 57.470(13) . .
Au10 Au7 Au4 59.762(18) . .
Au5 Au7 Au4 112.08(2) . .
Au12 Au7 Au4 104.45(2) . .
S6 Au7 Au11 99.34(9) . .
Au13 Au7 Au11 62.157(19) . .
Au1 Au7 Au11 109.635(19) . .
Au10 Au7 Au11 168.80(2) . .
Au5 Au7 Au11 67.439(18) . .
Au12 Au7 Au11 119.01(2) . .
Au4 Au7 Au11 115.85(2) . .
S6 Au7 Au9 46.34(9) . .
Au13 Au7 Au9 169.45(2) . .
Au1 Au7 Au9 112.000(19) . .
Au10 Au7 Au9 60.578(17) . .
Au5 Au7 Au9 111.40(2) . .
Au12 Au7 Au9 64.248(18) . .
Au4 Au7 Au9 111.79(2) . .
Au11 Au7 Au9 128.34(2) . .
S6 Au7 Au6 76.37(9) . .
Au13 Au7 Au6 62.70(2) . .
Au1 Au7 Au6 112.022(19) . .
Au10 Au7 Au6 115.35(2) . .
Au5 Au7 Au6 125.69(2) . .
Au12 Au7 Au6 168.65(2) . .
Au4 Au7 Au6 64.289(17) . .
Au11 Au7 Au6 67.721(17) . .
Au9 Au7 Au6 119.98(2) . .
S2 Au8 S1 172.33(13) . .
S2 Au8 Au12 95.68(9) . .
S1 Au8 Au12 90.72(9) . .
S2 Au8 Au10 94.54(9) . .
S1 Au8 Au10 92.59(9) . .
Au12 Au8 Au10 55.107(17) . .
S1 Au9 S6 173.51(13) . .
S1 Au9 Au10 92.23(9) . .
S6 Au9 Au10 88.51(9) . .
S1 Au9 Au7 136.05(9) . .
S6 Au9 Au7 48.58(9) . .
Au10 Au9 Au7 54.381(16) . .
S1 Au9 Au12 82.21(9) . .
S6 Au9 Au12 103.21(9) . .
Au10 Au9 Au12 51.367(16) . .
Au7 Au9 Au12 55.197(16) . .
S8 Au10 Au12 149.32(9) . .
S8 Au10 Au1 147.89(9) . .
Au12 Au10 Au1 61.028(15) . .
S8 Au10 Au7 130.12(9) . .
Au12 Au10 Au7 64.61(2) . .
Au1 Au10 Au7 60.300(15) . .
S8 Au10 Au4 96.48(9) . .
Au12 Au10 Au4 113.59(2) . .
Au1 Au10 Au4 58.906(14) . .
Au7 Au10 Au4 63.054(18) . .
S8 Au10 Au8 91.16(9) . .
Au12 Au10 Au8 60.435(18) . .
Au1 Au10 Au8 110.214(19) . .
Au7 Au10 Au8 118.47(2) . .
Au4 Au10 Au8 167.59(2) . .
S8 Au10 Au9 92.34(9) . .
Au12 Au10 Au9 68.70(2) . .
Au1 Au10 Au9 116.77(2) . .
Au7 Au10 Au9 65.041(19) . .
Au4 Au10 Au9 118.24(2) . .
Au8 Au10 Au9 71.001(19) . .
S8 Au10 Au13 122.16(9) . 2_766
Au12 Au10 Au13 59.14(2) . 2_766
Au1 Au10 Au13 53.571(14) . 2_766
Au7 Au10 Au13 106.95(2) . 2_766
Au4 Au10 Au13 102.06(2) . 2_766
Au8 Au10 Au13 65.552(18) . 2_766
Au9 Au10 Au13 123.42(2) . 2_766
S8 Au10 Au2 43.96(9) . .
Au12 Au10 Au2 163.82(3) . .
Au1 Au10 Au2 104.287(19) . .
Au7 Au10 Au2 115.72(2) . .
Au4 Au10 Au2 57.702(16) . .
Au8 Au10 Au2 124.87(2) . .
Au9 Au10 Au2 126.97(2) . .
Au13 Au10 Au2 107.44(2) 2_766 .
S8 Au10 Au5 95.61(9) . 2_766
Au12 Au10 Au5 107.38(2) . 2_766
Au1 Au10 Au5 53.613(14) . 2_766
Au7 Au10 Au5 103.08(2) . 2_766
Au4 Au10 Au5 52.081(16) . 2_766
Au8 Au10 Au5 117.54(2) . 2_766
Au9 Au10 Au5 168.11(2) . 2_766
Au13 Au10 Au5 58.669(17) 2_766 2_766
Au2 Au10 Au5 56.442(16) . 2_766
S3 Au11 S4 173.00(13) . .
S3 Au11 Au13 90.78(9) . .
S4 Au11 Au13 92.52(9) . .
S3 Au11 Au7 96.68(9) . .
S4 Au11 Au7 90.21(9) . .
Au13 Au11 Au7 51.878(17) . .
S3 Au11 Au5 44.42(9) . .
S4 Au11 Au5 142.18(9) . .
Au13 Au11 Au5 60.215(17) . .
Au7 Au11 Au5 52.754(16) . .
S9 Au12 Au5 104.69(9) 2_766 .
S9 Au12 Au10 144.62(9) 2_766 .
Au5 Au12 Au10 110.65(2) . .
S9 Au12 Au1 145.65(9) 2_766 .
Au5 Au12 Au1 60.811(16) . .
Au10 Au12 Au1 60.443(15) . .
S9 Au12 Au8 80.39(9) 2_766 .
Au5 Au12 Au8 173.77(3) . .
Au10 Au12 Au8 64.458(19) . .
Au1 Au12 Au8 112.97(2) . .
S9 Au12 Au13 104.45(9) 2_766 2_766
Au5 Au12 Au13 104.75(2) . 2_766
Au10 Au12 Au13 68.37(2) . 2_766
Au1 Au12 Au13 56.381(15) . 2_766
Au8 Au12 Au13 70.15(2) . 2_766
S9 Au12 Au7 145.14(9) 2_766 .
Au5 Au12 Au7 60.436(19) . .
Au10 Au12 Au7 59.210(19) . .
Au1 Au12 Au7 58.360(15) . .
Au8 Au12 Au7 117.27(2) . .
Au13 Au12 Au7 109.76(2) 2_766 .
S9 Au12 Au4 88.44(9) 2_766 2_766
Au5 Au12 Au4 57.131(18) . 2_766
Au10 Au12 Au4 111.93(2) . 2_766
Au1 Au12 Au4 57.302(14) . 2_766
Au8 Au12 Au4 120.16(2) . 2_766
Au13 Au12 Au4 56.255(19) 2_766 2_766
Au7 Au12 Au4 104.92(2) . 2_766
S9 Au12 Au3 44.80(9) 2_766 2_766
Au5 Au12 Au3 60.935(18) . 2_766
Au10 Au12 Au3 168.73(2) . 2_766
Au1 Au12 Au3 108.319(19) . 2_766
Au8 Au12 Au3 123.30(2) . 2_766
Au13 Au12 Au3 105.40(2) 2_766 2_766
Au7 Au12 Au3 116.95(2) . 2_766
Au4 Au12 Au3 57.667(17) 2_766 2_766
S9 Au12 Au9 104.98(9) 2_766 .
Au5 Au12 Au9 112.38(2) . .
Au10 Au12 Au9 59.934(18) . .
Au1 Au12 Au9 109.35(2) . .
Au8 Au12 Au9 69.084(18) . .
Au13 Au12 Au9 123.84(2) 2_766 .
Au7 Au12 Au9 60.555(17) . .
Au4 Au12 Au9 165.29(2) 2_766 .
Au3 Au12 Au9 129.00(2) 2_766 .
S2 Au13 Au7 150.75(9) 2_766 .
S2 Au13 Au1 143.43(9) 2_766 .
Au7 Au13 Au1 62.773(16) . .
S2 Au13 Au4 131.60(9) 2_766 .
Au7 Au13 Au4 65.87(2) . .
Au1 Au13 Au4 60.644(15) . .
S2 Au13 Au12 93.75(9) 2_766 2_766
Au7 Au13 Au12 115.36(2) . 2_766
Au1 Au13 Au12 58.952(15) . 2_766
Au4 Au13 Au12 63.068(19) . 2_766
S2 Au13 Au11 86.22(9) 2_766 .
Au7 Au13 Au11 65.965(19) . .
Au1 Au13 Au11 115.34(2) . .
Au4 Au13 Au11 125.08(2) . .
Au12 Au13 Au11 167.96(3) 2_766 .
S2 Au13 Au6 96.56(9) 2_766 .
Au7 Au13 Au6 66.53(2) . .
Au1 Au13 Au6 117.96(2) . .
Au4 Au13 Au6 67.61(2) . .
Au12 Au13 Au6 121.65(3) 2_766 .
Au11 Au13 Au6 70.243(19) . .
S2 Au13 Au5 119.49(9) 2_766 .
Au7 Au13 Au5 57.657(19) . .
Au1 Au13 Au5 55.672(15) . .
Au4 Au13 Au5 107.84(2) . .
Au12 Au13 Au5 105.23(2) 2_766 .
Au11 Au13 Au5 64.744(18) . .
Au6 Au13 Au5 118.19(2) . .
S2 Au13 Au10 89.19(9) 2_766 2_766
Au7 Au13 Au10 110.27(2) . 2_766
Au1 Au13 Au10 55.393(14) . 2_766
Au4 Au13 Au10 104.67(2) . 2_766
Au12 Au13 Au10 52.490(17) 2_766 2_766
Au11 Au13 Au10 115.48(2) . 2_766
Au6 Au13 Au10 172.25(3) . 2_766
Au5 Au13 Au10 62.580(18) . 2_766
C63 S1 Au9 103.7(6) . .
C63 S1 Au8 103.8(6) . .
Au9 S1 Au8 100.17(14) . .
C12 S3 Au11 107.2(5) . .
C12 S3 Au5 106.7(4) . .
Au11 S3 Au5 92.50(13) . .
C1 S2 Au8 100.7(5) . .
C1 S2 Au13 101.3(5) . 2_766
Au8 S2 Au13 94.46(13) . 2_766
C4 S4 Au6 107.2(5) . .
C4 S4 Au11 104.8(6) . .
Au6 S4 Au11 100.39(14) . .
C3 S5 Au6 102.6(5) . .
C3 S5 Au4 101.8(5) . .
Au6 S5 Au4 89.74(12) . .
C19 S6 Au9 110.3(5) . .
C19 S6 Au7 111.4(5) . .
Au9 S6 Au7 85.07(12) . .
C39 S7 Au3 104.5(5) . .
C39 S7 Au2 102.8(5) . .
Au3 S7 Au2 98.59(13) . .
C2 S8 Au2 101.8(5) . .
C2 S8 Au10 108.7(5) . .
Au2 S8 Au10 91.35(13) . .
C31 S9 Au3 105.6(5) . .
C31 S9 Au12 110.9(5) . 2_766
Au3 S9 Au12 88.23(13) . 2_766
C50 C1 S2 111.9(13) . .
C24 C2 S8 111.3(10) . .
C36 C3 S5 113.5(12) . .
C5 C4 S4 110.5(12) . .
C6 C5 C4 114.4(14) . .
C7 C6 C11 117.3(15) . .
C7 C6 C5 122.4(16) . .
C11 C6 C5 120.3(16) . .
C8 C7 C6 122.2(17) . .
C7 C8 C9 120.6(18) . .
C10 C9 C8 119.6(16) . .
C11 C10 C9 119.3(17) . .
C10 C11 C6 121.0(17) . .
C13 C12 S3 111.7(11) . .
C14 C13 C12 114.0(13) . .
C15 C14 C18 119.0(15) . .
C15 C14 C13 120.8(15) . .
C18 C14 C13 120.2(13) . .
C14 C15 C16 120.1(17) . .
C17 C16 C15 120.9(16) . .
C16 C17 C71 119.8(17) . .
C14 C18 C71 120.7(17) . .
C20 C19 S6 116.6(11) . .
C19 C20 C21 112.8(12) . .
C62 C21 C22 120.6(16) . .
C62 C21 C20 119.8(15) . .
C22 C21 C20 119.6(15) . .
C21 C22 C23 119.8(16) . .
C60 C23 C22 120.9(18) . .
C25 C24 C2 114.2(13) . .
C30 C25 C26 117.6(14) . .
C30 C25 C24 121.0(14) . .
C26 C25 C24 121.4(13) . .
C27 C26 C25 121.5(15) . .
C26 C27 C28 120.5(17) . .
C27 C28 C29 120.4(16) . .
C28 C29 C30 118.6(16) . .
C25 C30 C29 121.3(15) . .
C32 C31 S9 115.5(10) . .
C31 C32 C33 113.6(12) . .
C34 C33 C45 118.2(14) . .
C34 C33 C32 123.7(14) . .
C45 C33 C32 117.9(13) . .
C43 C35 C34 119.0(15) . .
C33 C34 C35 122.6(15) . .
C49 C37 C38 116.8(15) . .
C49 C37 C36 122.6(16) . .
C38 C37 C36 120.6(15) . .
C46 C38 C37 122.0(16) . .
C37 C36 C3 113.0(13) . .
C40 C39 S7 112.3(10) . .
C59 C41 C42 120.8(17) . .
C59 C41 C40 117.6(17) . .
C42 C41 C40 121.5(15) . .
C41 C40 C39 114.0(13) . .
C56 C42 C41 120.2(18) . .
C44 C45 C33 119.7(14) . .
C35 C43 C44 119.1(16) . .
C45 C44 C43 121.3(16) . .
C38 C46 C47 119.3(18) . .
C46 C47 C48 120.7(18) . .
C37 C49 C48 121.7(17) . .
C49 C48 C47 119.4(18) . .
C52 C51 C55 119.7(17) . .
C52 C51 C50 120.7(18) . .
C55 C51 C50 119.6(16) . .
C72 C55 C51 120.0(18) . .
C51 C50 C1 114.0(13) . .
C51 C52 C53 121(2) . .
C72 C54 C53 121(2) . .
C54 C53 C52 117(2) . .
C41 C59 C58 119(2) . .
C57 C58 C59 121.2(19) . .
C42 C56 C57 120(2) . .
C58 C57 C56 118.9(18) . .
C21 C62 C61 119.2(18) . .
C60 C61 C62 121.1(18) . .
C23 C60 C61 118.5(17) . .
C66 C65 C69 119(2) . .
C66 C65 C64 121.1(18) . .
C69 C65 C64 119.8(18) . .
C64 C63 S1 113.1(12) . .
C63 C64 C65 115.3(14) . .
C65 C69 C70 121(2) . .
C66 C67 C68 121(2) . .
C65 C66 C67 120(2) . .
C67 C68 C70 121(2) . .
C68 C70 C69 118(3) . .
C18 C71 C17 119(2) . .
C55 C72 C54 121(2) . .
F7 P3 F8 90.1(19) . .
F7 P3 F5 172(2) . .
F8 P3 F5 94(2) . .
F7 P3 F6 84.9(17) . .
F8 P3 F6 171(3) . .
F5 P3 F6 89.8(16) . .
F7 P3 F13 81(2) . .
F8 P3 F13 92(3) . .
F5 P3 F13 92(2) . .
F6 P3 F13 80(2) . .
F7 P3 F11 109.0(18) . .
F8 P3 F11 94(3) . .
F5 P3 F11 77.5(16) . .
F6 P3 F11 94.9(17) . .
F13 P3 F11 169(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Au13 2.7432(5) 2_766
Au1 Au13 2.7432(5) .
Au1 Au10 2.8062(5) .
Au1 Au10 2.8062(5) 2_766
Au1 Au5 2.8172(5) .
Au1 Au5 2.8172(5) 2_766
Au1 Au4 2.8197(5) 2_766
Au1 Au4 2.8198(5) .
Au1 Au12 2.8222(5) 2_766
Au1 Au12 2.8223(5) .
Au1 Au7 2.8385(5) 2_766
Au1 Au7 2.8385(5) .
Au2 S7 2.298(4) .
Au2 S8 2.303(4) .
Au2 Au4 3.0316(7) .
Au2 Au5 3.1520(8) 2_766
Au2 Au10 3.3175(7) .
Au3 S7 2.291(3) .
Au3 S9 2.292(4) .
Au3 Au4 3.0414(7) .
Au3 Au5 3.0703(8) 2_766
Au3 Au12 3.2509(7) 2_766
Au4 S5 2.391(3) .
Au4 Au5 2.7799(7) 2_766
Au4 Au13 2.8396(8) .
Au4 Au10 2.9245(7) .
Au4 Au7 3.0176(7) .
Au4 Au12 3.0446(8) 2_766
Au4 Au6 3.3148(7) .
Au5 S3 2.352(4) .
Au5 Au12 2.7424(8) .
Au5 Au4 2.7798(7) 2_766
Au5 Au7 2.8940(8) .
Au5 Au3 3.0702(8) 2_766
Au5 Au2 3.1521(8) 2_766
Au5 Au13 3.2217(8) .
Au5 Au10 3.3479(8) 2_766
Au5 Au11 3.3572(7) .
Au6 S4 2.299(4) .
Au6 S5 2.306(4) .
Au6 Au13 3.1052(8) .
Au6 Au7 3.2054(7) .
Au7 S6 2.388(3) .
Au7 Au13 2.7067(8) .
Au7 Au10 2.8449(7) .
Au7 Au12 2.9918(8) .
Au7 Au11 3.1423(8) .
Au7 Au9 3.1729(7) .
Au8 S2 2.300(4) .
Au8 S1 2.305(4) .
Au8 Au12 2.9178(8) .
Au8 Au10 3.0267(7) .
Au9 S1 2.295(4) .
Au9 S6 2.304(4) .
Au9 Au10 3.0483(8) .
Au9 Au12 3.2817(8) .
Au10 S8 2.334(3) .
Au10 Au12 2.7515(7) .
Au10 Au13 3.2244(8) 2_766
Au10 Au5 3.3480(8) 2_766
Au11 S3 2.295(4) .
Au11 S4 2.305(4) .
Au11 Au13 3.0423(8) .
Au12 S9 2.377(4) 2_766
Au12 Au13 2.9774(8) 2_766
Au12 Au4 3.0445(8) 2_766
Au12 Au3 3.2507(7) 2_766
Au13 S2 2.316(3) 2_766
Au13 Au12 2.9774(8) 2_766
Au13 Au10 3.2244(8) 2_766
S1 C63 1.827(15) .
S3 C12 1.851(16) .
S2 C1 1.810(16) .
S2 Au13 2.316(3) 2_766
S4 C4 1.830(18) .
S5 C3 1.834(17) .
S6 C19 1.801(15) .
S7 C39 1.804(14) .
S8 C2 1.823(15) .
S9 C31 1.818(14) .
S9 Au12 2.377(4) 2_766
C1 C50 1.49(2) .
C2 C24 1.51(2) .
C3 C36 1.53(2) .
C4 C5 1.53(2) .
C5 C6 1.50(2) .
C6 C7 1.38(2) .
C6 C11 1.41(2) .
C7 C8 1.34(3) .
C8 C9 1.38(3) .
C9 C10 1.38(3) .
C10 C11 1.38(2) .
C12 C13 1.505(19) .
C13 C14 1.49(2) .
C14 C15 1.38(2) .
C14 C18 1.39(2) .
C15 C16 1.39(3) .
C16 C17 1.36(3) .
C17 C71 1.40(3) .
C18 C71 1.40(3) .
C19 C20 1.51(2) .
C20 C21 1.53(2) .
C21 C62 1.36(2) .
C21 C22 1.39(2) .
C22 C23 1.40(2) .
C23 C60 1.38(3) .
C24 C25 1.48(2) .
C25 C30 1.38(2) .
C25 C26 1.43(2) .
C26 C27 1.36(2) .
C27 C28 1.39(2) .
C28 C29 1.40(3) .
C29 C30 1.43(2) .
C31 C32 1.47(2) .
C32 C33 1.54(2) .
C33 C34 1.36(2) .
C33 C45 1.39(2) .
C35 C43 1.38(3) .
C35 C34 1.38(2) .
C37 C49 1.38(2) .
C37 C38 1.41(2) .
C37 C36 1.50(2) .
C38 C46 1.37(2) .
C39 C40 1.56(2) .
C41 C59 1.38(2) .
C41 C42 1.37(2) .
C41 C40 1.53(2) .
C42 C56 1.38(3) .
C45 C44 1.39(2) .
C43 C44 1.36(3) .
C46 C47 1.37(3) .
C47 C48 1.37(3) .
C49 C48 1.39(3) .
C51 C52 1.39(3) .
C51 C55 1.39(2) .
C51 C50 1.51(2) .
C55 C72 1.37(2) .
C52 C53 1.41(3) .
C54 C72 1.38(3) .
C54 C53 1.41(4) .
C59 C58 1.40(3) .
C58 C57 1.37(3) .
C56 C57 1.40(3) .
C62 C61 1.42(2) .
C61 C60 1.38(3) .
C65 C66 1.37(3) .
C65 C69 1.38(3) .
C65 C64 1.50(3) .
C63 C64 1.47(2) .
C69 C70 1.40(3) .
C67 C66 1.36(3) .
C67 C68 1.38(4) .
C68 C70 1.35(4) .
F5 P3 1.58(2) .
F6 P3 1.61(3) .
P3 F7 1.42(3) .
P3 F8 1.45(3) .
P3 F13 1.65(5) .
P3 F11 1.79(3) .
