#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/00/4120008.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_4120008
loop_
_publ_author_name
'Huayan Yang'
'Yu Wang'
'Jing Lei'
'Lei Shi'
'Xiaohu Wu'
'Ville Mäkinen'
'Shuichao Lin'
'Zichao Tang'
'Jian He'
'Hannu Häkkinen'
'Lansun Zheng'
'Nanfeng Zheng'
_publ_contact_author_address
;
State Key Laboratory of Physical Chemistry of Solid Surfaces 
and Department of Chemistry
Xiamen University
422 Siming South Road
Xiamen, Fujian 361005
P. R. China
http://210.34.14.15/kydw_ktz/nfzheng/index.html
;
_publ_contact_author_email       nfzheng@xmu.edu.cn
_publ_contact_author_fax         +86-592-2183047
_publ_contact_author_name        'Nanfeng Zheng'
_publ_contact_author_phone       +86-592-2186821
_publ_section_title
;
 Ligand-Stabilized Au13Cux (x= 2, 4, 8) Bimetallic Nanoclusters: Ligand
 Engineering to Control the Exposure of Metal Sites
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9568
_journal_page_last               9571
_journal_paper_doi               10.1021/ja402249s
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C65 H58 Au13 Cl10.5 Cu8 N12 O3 S12'
_chemical_formula_weight         4881.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.71(3)
_cell_angle_beta                 104.64(3)
_cell_angle_gamma                90.33(3)
_cell_formula_units_Z            2
_cell_length_a                   15.462(3)
_cell_length_b                   16.278(3)
_cell_length_c                   21.093(4)
_cell_measurement_temperature    100(2)
_cell_volume                     5117.3(18)
_computing_cell_refinement
; 
_computing_cell_refinement       ;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.1067
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39975
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    20.736
_exptl_absorpt_correction_T_max  0.2878
_exptl_absorpt_correction_T_min  0.1470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.168
_exptl_crystal_description       block
_exptl_crystal_F_000             4371
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.1
_refine_diff_density_max         6.117
_refine_diff_density_min         -4.217
_refine_diff_density_rms         0.466
_refine_ls_extinction_coef       0.00019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         17936
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1271P)²+96.6527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2440
_reflns_number_gt                12017
_reflns_number_total             17936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja402249s_si_004.cif
_cod_data_source_block           XMC6
_cod_original_cell_volume        5117.2(18)
_cod_original_formula_sum        'C65 H58 Au13 Cl10.50 Cu8 N12 O3 S12'
_cod_database_code               4120008
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au13 Au 0.74424(6) 0.28938(6) 0.22407(4) 0.0352(3) Uani 1 1 d .
Au9 Au 0.88720(6) 0.21032(6) 0.19779(5) 0.0388(3) Uani 1 1 d .
Au4 Au 0.90040(7) 0.37872(6) 0.26720(5) 0.0399(3) Uani 1 1 d .
Au2 Au 0.60151(7) 0.37013(6) 0.24974(5) 0.0408(3) Uani 1 1 d .
Au6 Au 0.68041(7) 0.23093(6) 0.32147(5) 0.0415(3) Uani 1 1 d .
Au11 Au 0.62243(7) 0.35023(6) 0.11737(5) 0.0400(3) Uani 1 1 d .
Au10 Au 0.81136(7) 0.34810(6) 0.12897(5) 0.0392(3) Uani 1 1 d .
Au12 Au 0.71385(7) 0.18238(6) 0.10712(5) 0.0396(3) Uani 1 1 d .
Au7 Au 0.58595(6) 0.20345(6) 0.18439(5) 0.0395(3) Uani 1 1 d .
Au1 Au 0.77603(7) 0.38447(6) 0.34674(5) 0.0421(3) Uani 1 1 d .
Au5 Au 0.86849(7) 0.24225(6) 0.33491(5) 0.0406(3) Uani 1 1 d .
Au3 Au 0.73318(7) 0.45912(6) 0.20756(5) 0.0415(3) Uani 1 1 d .
Au8 Au 0.74771(7) 0.11656(6) 0.22689(5) 0.0411(3) Uani 1 1 d .
Cu6 Cu 0.9962(2) 0.3336(2) 0.17709(16) 0.0431(8) Uani 1 1 d .
Cu3 Cu 0.4976(2) 0.2483(2) 0.27990(16) 0.0466(8) Uani 1 1 d .
Cu5 Cu 0.9393(2) 0.09455(19) 0.29138(16) 0.0441(8) Uani 1 1 d .
Cu8 Cu 0.5240(2) 0.21432(19) 0.04864(15) 0.0436(8) Uani 1 1 d .
Cu7 Cu 0.7027(2) 0.2872(2) 0.00653(16) 0.0463(8) Uani 1 1 d .
Cu2 Cu 0.6639(2) 0.5280(2) 0.32573(18) 0.0546(9) Uani 1 1 d .
Cu4 Cu 0.7771(2) 0.0878(2) 0.36065(17) 0.0519(9) Uani 1 1 d .
Cu1 Cu 0.8548(2) 0.5443(2) 0.31537(16) 0.0537(9) Uani 1 1 d .
S7 S 0.4424(4) 0.1634(4) 0.1184(3) 0.0441(16) Uani 1 1 d .
S10 S 0.8423(4) 0.3598(4) 0.0272(3) 0.0428(15) Uani 1 1 d .
S5 S 0.9910(5) 0.1680(4) 0.3900(3) 0.0440(16) Uani 1 1 d .
S11 S 0.4980(4) 0.3478(4) 0.0263(3) 0.0447(16) Uani 1 1 d .
S9 S 1.0178(5) 0.1323(4) 0.2123(4) 0.0464(16) Uani 1 1 d .
S4 S 0.9976(5) 0.4955(4) 0.2981(3) 0.0476(17) Uani 1 1 d .
S12 S 0.7057(5) 0.1483(5) -0.0060(3) 0.0467(17) Uani 1 1 d .
S6 S 0.6494(5) 0.1387(5) 0.3917(3) 0.0506(18) Uani 1 1 d .
S8 S 0.7435(5) -0.0108(4) 0.2750(4) 0.0497(17) Uani 1 1 d .
S3 S 0.7775(5) 0.5997(4) 0.2252(4) 0.056(2) Uani 1 1 d .
S2 S 0.5137(5) 0.4629(5) 0.2951(4) 0.0532(18) Uani 1 1 d .
S1 S 0.7432(5) 0.4863(5) 0.4227(3) 0.0540(19) Uani 1 1 d .
N8 N 0.9146(14) -0.0254(11) 0.2677(9) 0.036(5) Uani 1 1 d .
N4 N 1.0242(11) 0.4565(9) 0.1774(8) 0.043(5) Uani 1 1 d G
C20 C 1.0486(13) 0.4784(10) 0.1219(7) 0.056(8) Uani 1 1 d G
H20 H 1.0513 0.4374 0.0877 0.067 Uiso 1 1 calc R
C19 C 1.0690(15) 0.5604(12) 0.1162(9) 0.088(12) Uani 1 1 d GU
H19 H 1.0856 0.5754 0.0783 0.106 Uiso 1 1 calc R
C18 C 1.0649(15) 0.6204(9) 0.1662(11) 0.073(10) Uani 1 1 d G
H18 H 1.0789 0.6764 0.1623 0.088 Uiso 1 1 calc R
C17 C 1.0406(15) 0.5985(11) 0.2217(9) 0.072(2) Uani 1 1 d GU
H17 H 1.0378 0.6395 0.2558 0.086 Uiso 1 1 calc R
C16 C 1.0202(13) 0.5165(12) 0.2273(7) 0.072(2) Uani 1 1 d G
N9 N 1.0920(14) 0.2854(13) 0.2486(10) 0.045(6) Uani 1 1 d .
N6 N 0.4901(14) 0.1313(13) 0.3053(11) 0.048(6) Uani 1 1 d .
N2 N 0.4955(11) 0.3313(12) 0.3600(8) 0.058(6) Uani 1 1 d GU
C6 C 0.4744(13) 0.2917(11) 0.4103(10) 0.070(9) Uani 1 1 d GU
H6 H 0.4809 0.2338 0.4116 0.083 Uiso 1 1 calc R
C7 C 0.4438(14) 0.3367(16) 0.4588(8) 0.077(11) Uani 1 1 d G
H7 H 0.4294 0.3097 0.4931 0.093 Uiso 1 1 calc R
C8 C 0.4343(14) 0.4214(16) 0.4570(9) 0.088(13) Uani 1 1 d G
H8 H 0.4134 0.4523 0.4901 0.106 Uiso 1 1 calc R
C9 C 0.4554(15) 0.4611(10) 0.4067(12) 0.075(10) Uani 1 1 d G
H9 H 0.4489 0.5189 0.4054 0.090 Uiso 1 1 calc R
C10 C 0.4860(13) 0.4160(12) 0.3582(9) 0.072(2) Uani 1 1 d G
Cl8 Cl 0.7248(7) 0.5444(6) 0.0211(6) 0.096(3) Uani 1 1 d .
Cl10 Cl 0.7956(8) -0.1251(7) 0.0874(6) 0.108(4) Uani 1 1 d D
Cl9 Cl 0.9013(7) 0.0161(8) 0.0684(8) 0.139(6) Uani 1 1 d D
Cl7 Cl 0.8499(9) 0.6766(7) 0.0775(6) 0.127(5) Uani 1 1 d .
C45 C 1.1002(14) 0.2031(16) 0.2588(12) 0.037(6) Uani 1 1 d .
N1 N 0.8906(16) 0.5709(14) 0.4133(12) 0.055(6) Uani 1 1 d .
N11 N 0.6143(12) 0.3573(11) -0.0492(8) 0.072(2) Uani 1 1 d GU
C55 C 0.5324(12) 0.3820(11) -0.0395(7) 0.052(8) Uani 1 1 d G
C54 C 0.4800(10) 0.4341(12) -0.0816(9) 0.063(9) Uani 1 1 d G
H54 H 0.4240 0.4510 -0.0750 0.076 Uiso 1 1 calc R
C53 C 0.5096(13) 0.4616(12) -0.1333(9) 0.085(13) Uani 1 1 d G
H53 H 0.4738 0.4973 -0.1621 0.102 Uiso 1 1 calc R
C52 C 0.5916(14) 0.4370(13) -0.1430(8) 0.083(12) Uani 1 1 d G
H52 H 0.6118 0.4558 -0.1784 0.100 Uiso 1 1 calc R
C51 C 0.6439(11) 0.3848(13) -0.1010(9) 0.072(2) Uani 1 1 d GU
H51 H 0.6999 0.3680 -0.1076 0.086 Uiso 1 1 calc R
C47 C 0.9257(11) 0.2393(12) -0.0330(7) 0.057(8) Uani 1 1 d GU
H47 H 0.8799 0.2446 -0.0719 0.069 Uiso 1 1 calc R
C46 C 0.9235(9) 0.2851(10) 0.0251(8) 0.063(9) Uani 1 1 d G
N10 N 0.9905(11) 0.2773(10) 0.0821(6) 0.044(5) Uani 1 1 d G
C50 C 1.0598(10) 0.2237(11) 0.0810(6) 0.066(9) Uani 1 1 d G
H50 H 1.1057 0.2183 0.1199 0.079 Uiso 1 1 calc R
C49 C 1.0621(11) 0.1778(11) 0.0228(8) 0.053(8) Uani 1 1 d G
H49 H 1.1095 0.1411 0.0221 0.063 Uiso 1 1 calc R
C48 C 0.9950(13) 0.1856(11) -0.0341(6) 0.063(9) Uani 1 1 d GU
H48 H 0.9965 0.1543 -0.0738 0.075 Uiso 1 1 calc R
C1 C 0.847(2) 0.5452(17) 0.4542(13) 0.047(7) Uani 1 1 d .
C31 C 0.3782(10) 0.2413(10) 0.1379(7) 0.045(7) Uani 1 1 d G
C32 C 0.3094(12) 0.2690(12) 0.0888(6) 0.062(9) Uani 1 1 d G
H32 H 0.3001 0.2460 0.0447 0.074 Uiso 1 1 calc R
C33 C 0.2541(11) 0.3304(12) 0.1043(8) 0.072(2) Uani 1 1 d G
H33 H 0.2071 0.3493 0.0708 0.086 Uiso 1 1 calc R
C34 C 0.2677(12) 0.3641(11) 0.1689(10) 0.071(10) Uani 1 1 d GU
H34 H 0.2300 0.4060 0.1795 0.086 Uiso 1 1 calc R
C35 C 0.3366(12) 0.3364(11) 0.2180(7) 0.054(7) Uani 1 1 d GU
H35 H 0.3459 0.3594 0.2621 0.065 Uiso 1 1 calc R
N7 N 0.3918(9) 0.2750(10) 0.2025(6) 0.045(6) Uani 1 1 d G
C36 C 0.834(2) -0.069(2) 0.2658(16) 0.072(2) Uani 1 1 d .
C40 C 0.985(2) -0.0737(18) 0.2602(17) 0.065(9) Uani 1 1 d .
H40 H 1.0400 -0.0463 0.2612 0.078 Uiso 1 1 calc R
C21 C 0.9579(11) 0.1245(11) 0.4533(8) 0.043(7) Uani 1 1 d G
C22 C 1.0199(9) 0.1240(13) 0.5138(9) 0.072(2) Uani 1 1 d G
H22 H 1.0779 0.1482 0.5200 0.086 Uiso 1 1 calc R
C23 C 0.9972(11) 0.0882(14) 0.5652(7) 0.071(10) Uani 1 1 d GU
H23 H 1.0397 0.0879 0.6065 0.085 Uiso 1 1 calc R
C24 C 0.9125(12) 0.0529(14) 0.5561(8) 0.070(9) Uani 1 1 d GU
H24 H 0.8970 0.0284 0.5912 0.084 Uiso 1 1 calc R
C25 C 0.8504(9) 0.0534(12) 0.4956(9) 0.064(9) Uani 1 1 d G
H25 H 0.7924 0.0292 0.4894 0.077 Uiso 1 1 calc R
N5 N 0.8731(10) 0.0892(11) 0.4442(7) 0.061(7) Uani 1 1 d G
C44 C 1.170(2) 0.1789(18) 0.3037(15) 0.069(11) Uani 1 1 d .
H44 H 1.1726 0.1215 0.3089 0.083 Uiso 1 1 calc R
C27 C 0.5392(18) 0.003(2) 0.3494(15) 0.061(8) Uani 1 1 d U
H27 H 0.5861 -0.0261 0.3761 0.074 Uiso 1 1 calc R
C2 C 0.875(2) 0.5647(19) 0.5195(14) 0.061(9) Uani 1 1 d .
H2 H 0.8414 0.5464 0.5476 0.073 Uiso 1 1 calc R
C56 C 0.5973(9) 0.1129(12) -0.0481(8) 0.062(9) Uani 1 1 d G
C57 C 0.5844(11) 0.0683(13) -0.1090(8) 0.085(12) Uani 1 1 d G
H57 H 0.6328 0.0612 -0.1289 0.102 Uiso 1 1 calc R
C58 C 0.5005(13) 0.0340(12) -0.1408(7) 0.065(9) Uani 1 1 d G
H58 H 0.4916 0.0035 -0.1824 0.078 Uiso 1 1 calc R
C59 C 0.4296(10) 0.0444(13) -0.1117(9) 0.073(11) Uani 1 1 d G
H59 H 0.3723 0.0210 -0.1334 0.087 Uiso 1 1 calc R
C60 C 0.4426(10) 0.0890(12) -0.0508(8) 0.060(9) Uani 1 1 d G
H60 H 0.3941 0.0961 -0.0309 0.072 Uiso 1 1 calc R
N12 N 0.5264(11) 0.1233(10) -0.0190(6) 0.048(6) Uani 1 1 d G
C64 C 0.834(2) 0.569(2) 0.0690(16) 0.072(2) Uani 1 1 d .
H64A H 0.8777 0.5425 0.0475 0.086 Uiso 1 1 calc R
H64B H 0.8420 0.5477 0.1128 0.086 Uiso 1 1 calc R
C41 C 1.154(2) 0.335(2) 0.2910(16) 0.072(2) Uani 1 1 d .
H41 H 1.1466 0.3925 0.2889 0.086 Uiso 1 1 calc R
C42 C 1.232(2) 0.309(2) 0.3399(15) 0.070(10) Uani 1 1 d .
H42 H 1.2747 0.3476 0.3670 0.084 Uiso 1 1 calc R
C37 C 0.831(2) -0.1511(17) 0.2584(18) 0.076(11) Uani 1 1 d .
H37 H 0.7750 -0.1791 0.2539 0.091 Uiso 1 1 calc R
C28 C 0.460(2) -0.040(2) 0.3161(16) 0.072(2) Uani 1 1 d U
H28 H 0.4511 -0.0968 0.3201 0.086 Uiso 1 1 calc R
C11 C 0.6822(11) 0.6504(11) 0.2324(10) 0.063(9) Uani 1 1 d G
N3 N 0.6344(14) 0.6293(11) 0.2766(9) 0.078(9) Uani 1 1 d GU
C15 C 0.5584(14) 0.6720(15) 0.2812(11) 0.083(11) Uani 1 1 d GU
H15 H 0.5257 0.6576 0.3114 0.100 Uiso 1 1 calc R
C14 C 0.5301(13) 0.7359(15) 0.2416(14) 0.087(13) Uani 1 1 d G
H14 H 0.4782 0.7651 0.2448 0.104 Uiso 1 1 calc R
C13 C 0.5779(16) 0.7570(11) 0.1974(12) 0.109(17) Uani 1 1 d G
H13 H 0.5586 0.8006 0.1703 0.130 Uiso 1 1 calc R
C12 C 0.6539(15) 0.7142(13) 0.1928(10) 0.086(13) Uani 1 1 d G
H12 H 0.6866 0.7287 0.1625 0.103 Uiso 1 1 calc R
C43 C 1.238(2) 0.2283(17) 0.3436(18) 0.073(11) Uani 1 1 d .
H43 H 1.2870 0.2054 0.3727 0.087 Uiso 1 1 calc R
C5 C 0.971(2) 0.6146(18) 0.4405(15) 0.064(9) Uani 1 1 d .
H5 H 1.0070 0.6296 0.4128 0.077 Uiso 1 1 calc R
C30 C 0.409(2) 0.0912(17) 0.2657(13) 0.052(8) Uani 1 1 d .
H30 H 0.3663 0.1184 0.2340 0.063 Uiso 1 1 calc R
C39 C 0.982(3) -0.155(2) 0.252(2) 0.089(13) Uani 1 1 d .
H39 H 1.0319 -0.1834 0.2423 0.107 Uiso 1 1 calc R
C38 C 0.909(3) -0.199(2) 0.2568(19) 0.080(11) Uani 1 1 d .
H38 H 0.9099 -0.2572 0.2591 0.096 Uiso 1 1 calc R
C29 C 0.3957(19) 0.0030(19) 0.2784(13) 0.056(8) Uani 1 1 d .
H29 H 0.3394 -0.0237 0.2586 0.067 Uiso 1 1 calc R
C26 C 0.5499(18) 0.085(2) 0.3437(13) 0.057(7) Uani 1 1 d U
C65 C 0.8057(17) -0.0212(13) 0.0830(16) 0.072(2) Uani 1 1 d DU
H65A H 0.7547 -0.0049 0.0478 0.086 Uiso 1 1 calc R
H65B H 0.7993 0.0068 0.1250 0.086 Uiso 1 1 calc R
Cl4 Cl 0.7676(9) 0.9360(9) 0.8815(8) 0.135(5) Uani 1 1 d D
Cl3 Cl 0.8344(10) 1.0765(11) 0.8305(7) 0.149(6) Uani 1 1 d D
Cl5 Cl 0.7288(10) 0.8476(13) 0.3887(9) 0.180(8) Uani 1 1 d .
Cl6 Cl 0.7580(12) 0.7445(14) 0.4904(13) 0.222(11) Uani 1 1 d .
C4 C 0.999(2) 0.6365(14) 0.5084(12) 0.047(6) Uani 1 1 d U
H4 H 1.0511 0.6701 0.5261 0.056 Uiso 1 1 calc R
C3 C 0.953(2) 0.611(2) 0.5463(17) 0.072(2) Uani 1 1 d U
H3 H 0.9729 0.6241 0.5925 0.086 Uiso 1 1 calc R
C62 C 0.852(3) 1.007(3) 0.891(2) 0.17(3) Uani 1 1 d D
H62A H 0.9081 0.9781 0.8908 0.204 Uiso 1 1 calc R
H62B H 0.8607 1.0388 0.9343 0.204 Uiso 1 1 calc R
Cl2 Cl 0.3050(5) -0.0127(5) 0.4030(4) 0.060(2) Uani 1 1 d D
C61 C 0.376(2) 0.0539(18) 0.4600(14) 0.072(2) Uani 1 1 d DU
H61A H 0.3500 0.0526 0.4981 0.086 Uiso 1 1 calc R
H61B H 0.3587 0.1075 0.4424 0.086 Uiso 1 1 calc R
Cl1 Cl 0.487(2) 0.074(5) 0.499(2) 0.42(4) Uani 0.50 1 d PDU
C63 C 0.695(4) 0.750(4) 0.418(3) 0.16(2) Uiso 1 1 d .
H63A H 0.6318 0.7518 0.4196 0.186 Uiso 1 1 calc R
H63B H 0.7034 0.7023 0.3888 0.186 Uiso 1 1 calc R
Cl11 Cl 0.5375(12) 0.2345(11) 0.5993(8) 0.160(6) Uani 1 1 d .
O2 O 0.274(2) 0.564(2) 0.271(2) 0.18(2) Uani 1 1 d .
O3 O 1.2684(15) 0.7411(14) 0.2109(10) 0.072(2) Uani 1 1 d .
O1 O 0.801(2) 0.2658(19) 0.5341(17) 0.124(12) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
Au10 Au13 Au7 117.12(5) .
Au10 Au13 Au9 63.70(4) .
Au7 Au13 Au9 115.46(5) .
Au10 Au13 Au4 64.31(4) .
Au7 Au13 Au4 177.89(5) .
Au9 Au13 Au4 66.47(4) .
Au10 Au13 Au2 115.68(5) .
Au7 Au13 Au2 64.96(4) .
Au9 Au13 Au2 179.34(5) .
Au4 Au13 Au2 113.13(5) .
Au10 Au13 Au6 178.75(4) .
Au7 Au13 Au6 64.08(4) .
Au9 Au13 Au6 115.61(5) .
Au4 Au13 Au6 114.50(5) .
Au2 Au13 Au6 65.01(4) .
Au10 Au13 Au5 116.54(5) .
Au7 Au13 Au5 117.60(5) .
Au9 Au13 Au5 65.56(4) .
Au4 Au13 Au5 62.09(4) .
Au2 Au13 Au5 114.78(5) .
Au6 Au13 Au5 62.26(4) .
Au10 Au13 Au11 62.70(4) .
Au7 Au13 Au11 65.74(4) .
Au9 Au13 Au11 116.68(5) .
Au4 Au13 Au11 114.43(5) .
Au2 Au13 Au11 62.93(4) .
Au6 Au13 Au11 118.46(5) .
Au5 Au13 Au11 175.24(5) .
Au10 Au13 Au3 61.60(4) .
Au7 Au13 Au3 114.90(5) .
Au9 Au13 Au3 117.39(5) .
Au4 Au13 Au3 64.15(4) .
Au2 Au13 Au3 61.96(4) .
Au6 Au13 Au3 118.42(5) .
Au5 Au13 Au3 117.09(5) .
Au11 Au13 Au3 58.21(4) .
Au10 Au13 Au8 114.65(5) .
Au7 Au13 Au8 62.16(4) .
Au9 Au13 Au8 62.02(4) .
Au4 Au13 Au8 118.96(5) .
Au2 Au13 Au8 118.61(5) .
Au6 Au13 Au8 65.43(5) .
Au5 Au13 Au8 68.25(5) .
Au11 Au13 Au8 116.47(5) .
Au3 Au13 Au8 174.24(4) .
Au10 Au13 Au1 117.83(5) .
Au7 Au13 Au1 116.22(5) .
Au9 Au13 Au1 116.12(5) .
Au4 Au13 Au1 61.74(4) .
Au2 Au13 Au1 63.88(4) .
Au6 Au13 Au1 61.37(4) .
Au5 Au13 Au1 58.67(4) .
Au11 Au13 Au1 117.12(5) .
Au3 Au13 Au1 68.68(4) .
Au8 Au13 Au1 116.95(5) .
Au10 Au13 Au12 66.05(4) .
Au7 Au13 Au12 62.18(5) .
Au9 Au13 Au12 62.47(4) .
Au4 Au13 Au12 119.90(5) .
Au2 Au13 Au12 117.59(5) .
Au6 Au13 Au12 114.70(5) .
Au5 Au13 Au12 117.57(5) .
Au11 Au13 Au12 66.76(4) .
Au3 Au13 Au12 116.06(5) .
Au8 Au13 Au12 58.30(4) .
Au1 Au13 Au12 175.25(5) .
S9 Au9 Au13 160.59(19) .
S9 Au9 Cu6 83.74(19) .
Au13 Au9 Cu6 104.73(8) .
S9 Au9 Cu5 54.71(19) .
Au13 Au9 Cu5 107.31(9) .
Cu6 Au9 Cu5 124.90(10) .
S9 Au9 Au8 109.71(18) .
Au13 Au9 Au8 60.75(4) .
Cu6 Au9 Au8 165.43(9) .
Cu5 Au9 Au8 63.16(8) .
S9 Au9 Au10 138.58(18) .
Au13 Au9 Au10 58.11(4) .
Cu6 Au9 Au10 59.80(7) .
Cu5 Au9 Au10 164.32(9) .
Au8 Au9 Au10 109.06(5) .
S9 Au9 Au12 130.77(17) .
Au13 Au9 Au12 60.77(4) .
Cu6 Au9 Au12 118.24(8) .
Cu5 Au9 Au12 116.36(8) .
Au8 Au9 Au12 57.41(4) .
Au10 Au9 Au12 63.55(4) .
S9 Au9 Au4 118.29(17) .
Au13 Au9 Au4 56.83(4) .
Cu6 Au9 Au4 57.19(8) .
Cu5 Au9 Au4 109.06(8) .
Au8 Au9 Au4 109.78(5) .
Au10 Au9 Au4 59.27(4) .
Au12 Au9 Au4 110.27(5) .
S9 Au9 Au5 102.59(18) .
Au13 Au9 Au5 58.40(4) .
Cu6 Au9 Au5 107.27(8) .
Cu5 Au9 Au5 58.32(8) .
Au8 Au9 Au5 65.22(5) .
Au10 Au9 Au5 106.34(5) .
Au12 Au9 Au5 110.27(5) .
Au4 Au9 Au5 56.95(4) .
S4 Au4 Au13 158.77(19) .
S4 Au4 Cu6 86.5(2) .
Au13 Au4 Cu6 104.55(8) .
S4 Au4 Au5 133.00(18) .
Au13 Au4 Au5 60.15(4) .
Cu6 Au4 Au5 111.23(8) .
S4 Au4 Au1 108.96(19) .
Au13 Au4 Au1 61.05(4) .
Cu6 Au4 Au1 164.53(8) .
Au5 Au4 Au1 57.87(4) .
S4 Au4 Au10 116.84(18) .
Au13 Au4 Au10 57.74(4) .
Cu6 Au4 Au10 59.43(7) .
Au5 Au4 Au10 109.43(5) .
Au1 Au4 Au10 111.61(5) .
S4 Au4 Au3 99.71(19) .
Au13 Au4 Au3 59.46(4) .
Cu6 Au4 Au3 112.29(8) .
Au5 Au4 Au3 111.50(5) .
Au1 Au4 Au3 66.71(4) .
Au10 Au4 Au3 58.09(4) .
S4 Au4 Cu1 53.6(2) .
Au13 Au4 Cu1 106.86(8) .
Cu6 Au4 Cu1 129.98(11) .
Au5 Au4 Cu1 117.98(9) .
Au1 Au4 Cu1 63.52(9) .
Au10 Au4 Cu1 109.09(8) .
Au3 Au4 Cu1 57.04(7) .
S4 Au4 Au9 141.2(2) .
Au13 Au4 Au9 56.71(4) .
Cu6 Au4 Au9 57.10(8) .
Au5 Au4 Au9 61.56(4) .
Au1 Au4 Au9 107.72(5) .
Au10 Au4 Au9 58.40(4) .
Au3 Au4 Au9 105.93(5) .
Cu1 Au4 Au9 162.47(8) .
S2 Au2 Au13 162.45(18) .
S2 Au2 Cu3 85.8(2) .
Au13 Au2 Cu3 104.37(9) .
S2 Au2 Au3 109.5(2) .
Au13 Au2 Au3 60.60(4) .
Cu3 Au2 Au3 164.65(9) .
S2 Au2 Au11 129.2(2) .
Au13 Au2 Au11 59.84(4) .
Cu3 Au2 Au11 114.33(8) .
Au3 Au2 Au11 56.87(4) .
S2 Au2 Au7 138.74(19) .
Au13 Au2 Au7 57.43(4) .
Cu3 Au2 Au7 58.08(8) .
Au3 Au2 Au7 107.76(5) .
Au11 Au2 Au7 62.12(4) .
S2 Au2 Au6 120.2(2) .
Au13 Au2 Au6 57.57(4) .
Cu3 Au2 Au6 58.05(7) .
Au3 Au2 Au6 110.90(5) .
Au11 Au2 Au6 109.60(5) .
Au7 Au2 Au6 59.17(4) .
S2 Au2 Cu2 54.1(2) .
Au13 Au2 Cu2 109.10(9) .
Cu3 Au2 Cu2 127.87(12) .
Au3 Au2 Cu2 64.43(9) .
Au11 Au2 Cu2 116.80(9) .
Au7 Au2 Cu2 165.85(8) .
Au6 Au2 Cu2 111.21(8) .
S2 Au2 Au1 103.41(18) .
Au13 Au2 Au1 59.88(4) .
Cu3 Au2 Au1 109.79(8) .
Au3 Au2 Au1 66.72(4) .
Au11 Au2 Au1 111.20(5) .
Au7 Au2 Au1 107.02(5) .
Au6 Au2 Au1 57.85(4) .
Cu2 Au2 Au1 59.44(8) .
S6 Au6 Au13 159.3(2) .
S6 Au6 Cu3 86.25(19) .
Au13 Au6 Cu3 104.13(8) .
S6 Au6 Au1 131.61(18) .
Au13 Au6 Au1 61.15(4) .
Cu3 Au6 Au1 112.70(9) .
S6 Au6 Cu4 53.4(2) .
Au13 Au6 Cu4 107.42(9) .
Cu3 Au6 Cu4 128.74(11) .
Au1 Au6 Cu4 117.70(8) .
S6 Au6 Au5 110.02(18) .
Au13 Au6 Au5 59.96(4) .
Cu3 Au6 Au5 163.65(8) .
Au1 Au6 Au5 57.90(4) .
Cu4 Au6 Au5 64.28(8) .
S6 Au6 Au7 116.88(17) .
Au13 Au6 Au7 57.79(4) .
Cu3 Au6 Au7 58.43(8) .
Au1 Au6 Au7 110.75(5) .
Cu4 Au6 Au7 109.00(9) .
Au5 Au6 Au7 110.28(5) .
S6 Au6 Au2 140.5(2) .
Au13 Au6 Au2 57.42(4) .
Cu3 Au6 Au2 57.90(8) .
Au1 Au6 Au2 61.29(4) .
Cu4 Au6 Au2 164.15(9) .
Au5 Au6 Au2 106.88(5) .
Au7 Au6 Au2 60.29(4) .
S6 Au6 Au8 100.8(2) .
Au13 Au6 Au8 58.77(4) .
Cu3 Au6 Au8 111.46(9) .
Au1 Au6 Au8 111.23(5) .
Cu4 Au6 Au8 57.68(8) .
Au5 Au6 Au8 65.02(5) .
Au7 Au6 Au8 58.09(4) .
Au2 Au6 Au8 107.04(5) .
S11 Au11 Au3 140.62(18) .
S11 Au11 Cu8 52.19(18) .
Au3 Au11 Cu8 166.39(8) .
S11 Au11 Au13 157.19(18) .
Au3 Au11 Au13 61.15(4) .
Cu8 Au11 Au13 105.56(8) .
S11 Au11 Au10 132.57(19) .
Au3 Au11 Au10 60.70(4) .
Cu8 Au11 Au10 116.04(9) .
Au13 Au11 Au10 57.20(4) .
S11 Au11 Au2 121.00(19) .
Au3 Au11 Au2 60.96(4) .
Cu8 Au11 Au2 110.37(9) .
Au13 Au11 Au2 57.22(4) .
Au10 Au11 Au2 106.27(5) .
S11 Au11 Au7 102.50(18) .
Au3 Au11 Au7 108.95(5) .
Cu8 Au11 Au7 58.06(7) .
Au13 Au11 Au7 55.80(4) .
Au10 Au11 Au7 104.39(5) .
Au2 Au11 Au7 59.55(4) .
S11 Au11 Cu7 78.4(2) .
Au3 Au11 Cu7 113.01(8) .
Cu8 Au11 Cu7 70.51(10) .
Au13 Au11 Cu7 100.10(7) .
Au10 Au11 Cu7 56.67(7) .
Au2 Au11 Cu7 157.14(7) .
Au7 Au11 Cu7 107.05(7) .
S11 Au11 Au12 106.60(18) .
Au3 Au11 Au12 110.39(5) .
Cu8 Au11 Au12 60.08(8) .
Au13 Au11 Au12 57.17(4) .
Au10 Au11 Au12 60.77(4) .
Au2 Au11 Au12 105.15(5) .
Au7 Au11 Au12 56.13(4) .
Cu7 Au11 Au12 54.45(7) .
S10 Au10 Au13 160.72(17) .
S10 Au10 Cu6 85.50(18) .
Au13 Au10 Cu6 103.35(8) .
S10 Au10 Cu7 54.27(18) .
Au13 Au10 Cu7 108.16(8) .
Cu6 Au10 Cu7 128.20(11) .
S10 Au10 Au3 131.21(18) .
Au13 Au10 Au3 60.92(4) .
Cu6 Au10 Au3 114.09(8) .
Cu7 Au10 Au3 116.97(8) .
S10 Au10 Au9 116.00(18) .
Au13 Au10 Au9 58.19(4) .
Cu6 Au10 Au9 57.95(8) .
Cu7 Au10 Au9 108.05(8) .
Au3 Au10 Au9 112.07(5) .
S10 Au10 Au11 111.06(17) .
Au13 Au10 Au11 60.10(4) .
Cu6 Au10 Au11 163.24(8) .
Cu7 Au10 Au11 64.45(8) .
Au3 Au10 Au11 57.23(4) .
Au9 Au10 Au11 109.91(5) .
S10 Au10 Au4 138.61(17) .
Au13 Au10 Au4 57.95(4) .
Cu6 Au10 Au4 57.71(8) .
Cu7 Au10 Au4 165.54(8) .
Au3 Au10 Au4 61.79(4) .
Au9 Au10 Au4 62.33(4) .
Au11 Au10 Au4 107.31(5) .
S10 Au10 Au12 101.99(17) .
Au13 Au10 Au12 58.89(4) .
Cu6 Au10 Au12 111.92(8) .
Cu7 Au10 Au12 57.35(8) .
Au3 Au10 Au12 109.73(5) .
Au9 Au10 Au12 58.46(4) .
Au11 Au10 Au12 63.39(4) .
Au4 Au10 Au12 108.67(5) .
S12 Au12 Au8 142.58(18) .
S12 Au12 Cu7 50.86(19) .
Au8 Au12 Cu7 164.37(8) .
S12 Au12 Au13 154.74(19) .
Au8 Au12 Au13 60.56(4) .
Cu7 Au12 Au13 104.78(8) .
S12 Au12 Au7 135.17(17) .
Au8 Au12 Au7 61.08(4) .
Cu7 Au12 Au7 117.15(8) .
Au13 Au12 Au7 56.88(4) .
S12 Au12 Au9 118.74(17) .
Au8 Au12 Au9 60.79(4) .
Cu7 Au12 Au9 107.58(8) .
Au13 Au12 Au9 56.76(4) .
Au7 Au12 Au9 106.09(4) .
S12 Au12 Cu8 79.70(18) .
Au8 Au12 Cu8 114.80(8) .
Cu7 Au12 Cu8 71.11(10) .
Au13 Au12 Cu8 99.92(8) .
Au7 Au12 Cu8 57.54(7) .
Au9 Au12 Cu8 156.13(8) .
S12 Au12 Au10 100.46(19) .
Au8 Au12 Au10 107.29(5) .
Cu7 Au12 Au10 57.27(7) .
Au13 Au12 Au10 55.06(4) .
Au7 Au12 Au10 103.60(5) .
Au9 Au12 Au10 57.99(4) .
Cu8 Au12 Au10 106.16(8) .
S12 Au12 Au11 107.01(18) .
Au8 Au12 Au11 109.22(5) .
Cu7 Au12 Au11 61.38(8) .
Au13 Au12 Au11 56.07(4) .
Au7 Au12 Au11 60.07(4) .
Au9 Au12 Au11 103.41(5) .
Cu8 Au12 Au11 54.27(7) .
Au10 Au12 Au11 55.84(3) .
S7 Au7 Au13 158.17(19) .
S7 Au7 Cu3 84.71(19) .
Au13 Au7 Cu3 104.48(8) .
S7 Au7 Cu8 53.6(2) .
Au13 Au7 Cu8 106.78(8) .
Cu3 Au7 Cu8 127.30(10) .
S7 Au7 Au8 133.22(17) .
Au13 Au7 Au8 60.68(4) .
Cu3 Au7 Au8 115.90(8) .
Cu8 Au7 Au8 116.24(9) .
S7 Au7 Au12 109.35(18) .
Au13 Au7 Au12 60.94(4) .
Cu3 Au7 Au12 165.37(8) .
Cu8 Au7 Au12 62.68(8) .
Au8 Au7 Au12 57.48(4) .
S7 Au7 Au6 139.82(19) .
Au13 Au7 Au6 58.13(4) .
Cu3 Au7 Au6 58.53(7) .
Cu8 Au7 Au6 164.06(8) .
Au8 Au7 Au6 62.90(4) .
Au12 Au7 Au6 108.89(5) .
S7 Au7 Au2 115.29(17) .
Au13 Au7 Au2 57.62(4) .
Cu3 Au7 Au2 58.02(8) .
Cu8 Au7 Au2 108.21(8) .
Au8 Au7 Au2 111.07(5) .
Au12 Au7 Au2 110.39(5) .
Au6 Au7 Au2 60.54(4) .
S7 Au7 Au11 99.84(18) .
Au13 Au7 Au11 58.47(4) .
Cu3 Au7 Au11 110.87(8) .
Cu8 Au7 Au11 56.82(7) .
Au8 Au7 Au11 109.37(5) .
Au12 Au7 Au11 63.80(4) .
Au6 Au7 Au11 107.65(5) .
Au2 Au7 Au11 58.33(4) .
S1 Au1 Au5 144.03(19) .
S1 Au1 Au13 154.75(19) .
Au5 Au1 Au13 59.90(4) .
S1 Au1 Au6 119.6(2) .
Au5 Au1 Au6 61.31(4) .
Au13 Au1 Au6 57.48(4) .
S1 Au1 Au4 133.1(2) .
Au5 Au1 Au4 60.92(4) .
Au13 Au1 Au4 57.21(4) .
Au6 Au1 Au4 107.28(5) .
S1 Au1 Cu2 49.5(2) .
Au5 Au1 Cu2 166.50(8) .
Au13 Au1 Cu2 106.73(8) .
Au6 Au1 Cu2 114.53(8) .
Au4 Au1 Cu2 111.44(9) .
S1 Au1 Au2 99.40(19) .
Au5 Au1 Au2 109.21(5) .
Au13 Au1 Au2 56.24(4) .
Au6 Au1 Au2 60.86(4) .
Au4 Au1 Au2 103.32(4) .
Cu2 Au1 Au2 60.20(8) .
S1 Au1 Cu1 75.5(2) .
Au5 Au1 Cu1 117.42(9) .
Au13 Au1 Cu1 101.41(8) .
Au6 Au1 Cu1 157.50(7) .
Au4 Au1 Cu1 59.88(8) .
Cu2 Au1 Cu1 60.85(11) .
Au2 Au1 Cu1 102.18(8) .
S1 Au1 Au3 107.13(19) .
Au5 Au1 Au3 106.97(5) .
Au13 Au1 Au3 55.38(3) .
Au6 Au1 Au3 104.26(5) .
Au4 Au1 Au3 57.98(4) .
Cu2 Au1 Au3 60.59(8) .
Au2 Au1 Au3 55.30(4) .
Cu1 Au1 Au3 53.56(7) .
S5 Au5 Au1 142.51(17) .
S5 Au5 Au13 154.43(18) .
Au1 Au5 Au13 61.43(4) .
S5 Au5 Cu5 50.86(18) .
Au1 Au5 Cu5 166.38(7) .
Au13 Au5 Cu5 104.95(8) .
S5 Au5 Au4 119.01(17) .
Au1 Au5 Au4 61.21(4) .
Au13 Au5 Au4 57.76(4) .
Cu5 Au5 Au4 112.69(8) .
S5 Au5 Au6 133.85(17) .
Au1 Au5 Au6 60.79(4) .
Au13 Au5 Au6 57.78(4) .
Cu5 Au5 Au6 113.27(8) .
Au4 Au5 Au6 107.11(5) .
S5 Au5 Au9 99.14(19) .
Au1 Au5 Au9 110.29(5) .
Au13 Au5 Au9 56.04(4) .
Cu5 Au5 Au9 57.87(7) .
Au4 Au5 Au9 61.49(4) .
Au6 Au5 Au9 104.25(5) .
S5 Au5 Cu4 78.19(17) .
Au1 Au5 Cu4 114.29(9) .
Au13 Au5 Cu4 100.87(7) .
Cu5 Au5 Cu4 66.37(10) .
Au4 Au5 Cu4 158.29(7) .
Au6 Au5 Cu4 57.69(8) .
Au9 Au5 Cu4 104.86(8) .
S5 Au5 Au8 106.42(16) .
Au1 Au5 Au8 109.25(5) .
Au13 Au5 Au8 56.31(4) .
Cu5 Au5 Au8 59.29(7) .
Au4 Au5 Au8 105.54(4) .
Au6 Au5 Au8 59.73(4) .
Au9 Au5 Au8 55.41(4) .
Cu4 Au5 Au8 54.30(7) .
S3 Au3 Au11 141.02(18) .
S3 Au3 Au13 157.42(19) .
Au11 Au3 Au13 60.63(4) .
S3 Au3 Cu1 50.33(19) .
Au11 Au3 Cu1 168.64(9) .
Au13 Au3 Cu1 108.22(9) .
S3 Au3 Au10 120.5(2) .
Au11 Au3 Au10 62.08(4) .
Au13 Au3 Au10 57.48(4) .
Cu1 Au3 Au10 115.03(9) .
S3 Au3 Au2 131.3(2) .
Au11 Au3 Au2 62.16(4) .
Au13 Au3 Au2 57.44(4) .
Cu1 Au3 Au2 110.93(9) .
Au10 Au3 Au2 108.17(5) .
S3 Au3 Au4 102.0(2) .
Au11 Au3 Au4 109.81(5) .
Au13 Au3 Au4 56.39(4) .
Cu1 Au3 Au4 61.73(8) .
Au10 Au3 Au4 60.12(4) .
Au2 Au3 Au4 103.32(5) .
S3 Au3 Cu2 74.6(2) .
Au11 Au3 Cu2 116.76(8) .
Au13 Au3 Cu2 102.71(8) .
Cu1 Au3 Cu2 61.51(11) .
Au10 Au3 Cu2 159.01(8) .
Au2 Au3 Cu2 59.11(8) .
Au4 Au3 Cu2 104.43(8) .
S3 Au3 Au1 108.04(18) .
Au11 Au3 Au1 108.39(5) .
Au13 Au3 Au1 55.94(4) .
Cu1 Au3 Au1 60.89(8) .
Au10 Au3 Au1 104.14(5) .
Au2 Au3 Au1 57.98(4) .
Au4 Au3 Au1 55.30(4) .
Cu2 Au3 Au1 55.33(7) .
S8 Au8 Au12 141.96(18) .
S8 Au8 Au13 155.30(19) .
Au12 Au8 Au13 61.14(4) .
S8 Au8 Cu4 50.83(19) .
Au12 Au8 Cu4 166.44(9) .
Au13 Au8 Cu4 105.50(9) .
S8 Au8 Au9 133.54(18) .
Au12 Au8 Au9 61.79(4) .
Au13 Au8 Au9 57.24(4) .
Cu4 Au8 Au9 114.26(8) .
S8 Au8 Au7 119.37(18) .
Au12 Au8 Au7 61.43(4) .
Au13 Au8 Au7 57.16(4) .
Cu4 Au8 Au7 110.43(9) .
Au9 Au8 Au7 107.08(5) .
S8 Au8 Cu5 77.89(18) .
Au12 Au8 Cu5 115.44(8) .
Au13 Au8 Cu5 100.67(8) .
Cu4 Au8 Cu5 67.32(10) .
Au9 Au8 Cu5 57.78(7) .
Au7 Au8 Cu5 157.11(7) .
S8 Au8 Au6 100.4(2) .
Au12 Au8 Au6 108.92(5) .
Au13 Au8 Au6 55.80(4) .
Cu4 Au8 Au6 58.38(8) .
Au9 Au8 Au6 103.84(5) .
Au7 Au8 Au6 59.02(4) .
Cu5 Au8 Au6 105.35(8) .
S8 Au8 Au5 107.43(17) .
Au12 Au8 Au5 109.05(5) .
Au13 Au8 Au5 55.44(4) .
Cu4 Au8 Au5 60.73(8) .
Au9 Au8 Au5 59.37(4) .
Au7 Au8 Au5 103.21(5) .
Cu5 Au8 Au5 55.00(7) .
Au6 Au8 Au5 55.26(4) .
N9 Cu6 N4 108.9(7) .
N9 Cu6 N10 112.6(8) .
N4 Cu6 N10 108.0(7) .
N9 Cu6 Au9 84.8(6) .
N4 Cu6 Au9 149.5(5) .
N10 Cu6 Au9 90.4(5) .
N9 Cu6 Au4 90.3(7) .
N4 Cu6 Au4 86.6(5) .
N10 Cu6 Au4 145.7(5) .
Au9 Cu6 Au4 65.71(9) .
N9 Cu6 Au10 143.4(7) .
N4 Cu6 Au10 94.6(5) .
N10 Cu6 Au10 84.7(4) .
Au9 Cu6 Au10 62.25(8) .
Au4 Cu6 Au10 62.85(8) .
N6 Cu3 N7 112.8(8) .
N6 Cu3 N2 109.4(9) .
N7 Cu3 N2 107.5(7) .
N6 Cu3 Au2 147.2(6) .
N7 Cu3 Au2 90.2(5) .
N2 Cu3 Au2 83.6(5) .
N6 Cu3 Au7 93.7(7) .
N7 Cu3 Au7 85.7(5) .
N2 Cu3 Au7 145.2(5) .
Au2 Cu3 Au7 63.91(8) .
N6 Cu3 Au6 84.9(6) .
N7 Cu3 Au6 145.5(5) .
N2 Cu3 Au6 92.7(5) .
Au2 Cu3 Au6 64.05(8) .
Au7 Cu3 Au6 63.04(8) .
N8 Cu5 S5 131.5(6) .
N8 Cu5 S9 102.8(6) .
S5 Cu5 S9 111.7(3) .
N8 Cu5 Au9 121.5(6) .
S5 Cu5 Au9 106.5(2) .
S9 Cu5 Au9 53.00(17) .
N8 Cu5 Au5 144.0(6) .
S5 Cu5 Au5 53.70(19) .
S9 Cu5 Au5 105.8(2) .
Au9 Cu5 Au5 63.81(8) .
N8 Cu5 Au8 86.4(6) .
S5 Cu5 Au8 115.0(2) .
S9 Cu5 Au8 104.67(19) .
Au9 Cu5 Au8 59.06(7) .
Au5 Cu5 Au8 65.71(8) .
N12 Cu8 S11 123.9(6) .
N12 Cu8 S7 106.4(5) .
S11 Cu8 S7 114.9(3) .
N12 Cu8 Au11 142.0(5) .
S11 Cu8 Au11 54.49(17) .
S7 Cu8 Au11 106.64(19) .
N12 Cu8 Au7 124.4(5) .
S11 Cu8 Au7 110.6(2) .
S7 Cu8 Au7 53.54(16) .
Au11 Cu8 Au7 65.12(8) .
N12 Cu8 Au12 87.2(5) .
S11 Cu8 Au12 113.7(2) .
S7 Cu8 Au12 106.68(19) .
Au11 Cu8 Au12 65.65(8) .
Au7 Cu8 Au12 59.78(7) .
N11 Cu7 S12 125.6(6) .
N11 Cu7 S10 105.3(6) .
S12 Cu7 S10 116.7(3) .
N11 Cu7 Au10 122.0(6) .
S12 Cu7 Au10 110.7(2) .
S10 Cu7 Au10 52.87(17) .
N11 Cu7 Au12 139.9(6) .
S12 Cu7 Au12 54.72(19) .
S10 Cu7 Au12 107.64(19) .
Au10 Cu7 Au12 65.38(8) .
N11 Cu7 Au11 85.7(6) .
S12 Cu7 Au11 113.0(2) .
S10 Cu7 Au11 104.9(2) .
Au10 Cu7 Au11 58.89(7) .
Au12 Cu7 Au11 64.16(8) .
N3 Cu2 S1 142.0(6) .
N3 Cu2 S2 97.9(6) .
S1 Cu2 S2 110.1(3) .
N3 Cu2 Au1 146.3(7) .
S1 Cu2 Au1 52.4(2) .
S2 Cu2 Au1 101.3(2) .
N3 Cu2 Au2 115.8(5) .
S1 Cu2 Au2 101.9(2) .
S2 Cu2 Au2 50.51(19) .
Au1 Cu2 Au2 60.36(8) .
N3 Cu2 Cu1 89.1(6) .
S1 Cu2 Cu1 77.5(2) .
S2 Cu2 Cu1 153.0(2) .
Au1 Cu2 Cu1 61.93(11) .
Au2 Cu2 Cu1 103.05(14) .
N3 Cu2 Au3 85.7(6) .
S1 Cu2 Au3 113.1(2) .
S2 Cu2 Au3 99.6(2) .
Au1 Cu2 Au3 64.08(9) .
Au2 Cu2 Au3 56.46(7) .
Cu1 Cu2 Au3 54.84(10) .
N5 Cu4 S8 128.7(6) .
N5 Cu4 S6 105.4(6) .
S8 Cu4 S6 113.1(3) .
N5 Cu4 Au8 142.2(5) .
S8 Cu4 Au8 54.7(2) .
S6 Cu4 Au8 105.0(2) .
N5 Cu4 Au6 122.0(6) .
S8 Cu4 Au6 108.3(2) .
S6 Cu4 Au6 51.99(19) .
Au8 Cu4 Au6 63.94(8) .
N5 Cu4 Au5 86.4(5) .
S8 Cu4 Au5 114.9(2) .
S6 Cu4 Au5 103.3(2) .
Au8 Cu4 Au5 64.97(8) .
Au6 Cu4 Au5 58.03(7) .
N1 Cu1 S3 139.1(8) .
N1 Cu1 S4 99.8(8) .
S3 Cu1 S4 109.4(3) .
N1 Cu1 Au3 146.5(7) .
S3 Cu1 Au3 54.20(19) .
S4 Cu1 Au3 100.9(2) .
N1 Cu1 Au4 116.0(7) .
S3 Cu1 Au4 104.7(2) .
S4 Cu1 Au4 50.70(17) .
Au3 Cu1 Au4 61.23(8) .
N1 Cu1 Cu2 87.5(7) .
S3 Cu1 Cu2 77.4(3) .
S4 Cu1 Cu2 156.0(2) .
Au3 Cu1 Cu2 63.65(10) .
Au4 Cu1 Cu2 105.57(13) .
N1 Cu1 Au1 84.9(7) .
S3 Cu1 Au1 116.0(2) .
S4 Cu1 Au1 100.4(2) .
Au3 Cu1 Au1 65.55(8) .
Au4 Cu1 Au1 56.59(7) .
Cu2 Cu1 Au1 57.22(10) .
C31 S7 Au7 102.5(6) .
C31 S7 Cu8 107.1(7) .
Au7 S7 Cu8 72.8(2) .
C46 S10 Au10 103.2(6) .
C46 S10 Cu7 106.6(6) .
Au10 S10 Cu7 72.9(2) .
C21 S5 Cu5 112.6(7) .
C21 S5 Au5 106.3(7) .
Cu5 S5 Au5 75.4(2) .
C55 S11 Cu8 117.6(7) .
C55 S11 Au11 108.5(7) .
Cu8 S11 Au11 73.3(2) .
C45 S9 Au9 102.2(9) .
C45 S9 Cu5 103.0(9) .
Au9 S9 Cu5 72.3(2) .
C16 S4 Au4 103.5(7) .
C16 S4 Cu1 116.2(8) .
Au4 S4 Cu1 75.7(2) .
C56 S12 Cu7 107.0(7) .
C56 S12 Au12 110.4(7) .
Cu7 S12 Au12 74.4(2) .
C26 S6 Au6 103.5(10) .
C26 S6 Cu4 110.8(10) .
Au6 S6 Cu4 74.6(2) .
C36 S8 Cu4 113.8(12) .
C36 S8 Au8 109.1(13) .
Cu4 S8 Au8 74.5(2) .
C11 S3 Cu1 115.9(8) .
C11 S3 Au3 104.4(7) .
Cu1 S3 Au3 75.5(2) .
C10 S2 Au2 106.6(8) .
C10 S2 Cu2 113.9(7) .
Au2 S2 Cu2 75.4(2) .
C1 S1 Cu2 111.7(9) .
C1 S1 Au1 104.1(9) .
Cu2 S1 Au1 78.2(2) .
C40 N8 C36 116(2) .
C40 N8 Cu5 117.6(18) .
C36 N8 Cu5 126(2) .
C20 N4 C16 120.0 .
C20 N4 Cu6 114.6(10) .
C16 N4 Cu6 125.4(10) .
N4 C20 C19 120.0 .
C18 C19 C20 120.0 .
C19 C18 C17 120.0 .
C18 C17 C16 120.0 .
C17 C16 N4 120.0 .
C17 C16 S4 116.4(12) .
N4 C16 S4 123.5(12) .
C41 N9 C45 114(2) .
C41 N9 Cu6 121(2) .
C45 N9 Cu6 125.5(14) .
C26 N6 C30 118(2) .
C26 N6 Cu3 132.1(19) .
C30 N6 Cu3 109.4(17) .
C6 N2 C10 120.0 .
C6 N2 Cu3 111.4(12) .
C10 N2 Cu3 125.5(12) .
N2 C6 C7 120.0 .
C8 C7 C6 120.0 .
C7 C8 C9 120.0 .
C10 C9 C8 120.0 .
C9 C10 N2 120.0 .
C9 C10 S2 121.5(14) .
N2 C10 S2 118.5(14) .
C44 C45 N9 120(2) .
C44 C45 S9 121(2) .
N9 C45 S9 119.1(16) .
C1 N1 C5 117(3) .
C1 N1 Cu1 125.0(18) .
C5 N1 Cu1 118(2) .
C55 N11 C51 120.0 .
C55 N11 Cu7 127.1(11) .
C51 N11 Cu7 112.8(11) .
N11 C55 C54 120.0 .
N11 C55 S11 118.9(11) .
C54 C55 S11 121.1(11) .
C55 C54 C53 120.0 .
C52 C53 C54 120.0 .
C51 C52 C53 120.0 .
C52 C51 N11 120.0 .
C46 C47 C48 120.0 .
C47 C46 N10 120.0 .
C47 C46 S10 121.4(10) .
N10 C46 S10 118.4(10) .
C46 N10 C50 120.0 .
C46 N10 Cu6 126.7(9) .
C50 N10 Cu6 113.2(9) .
C49 C50 N10 120.0 .
C50 C49 C48 120.0 .
C49 C48 C47 120.0 .
N1 C1 C2 122(3) .
N1 C1 S1 120(2) .
C2 C1 S1 118(2) .
C32 C31 N7 120.0 .
C32 C31 S7 119.3(9) .
N7 C31 S7 120.6(9) .
C31 C32 C33 120.0 .
C34 C33 C32 120.0 .
C35 C34 C33 120.0 .
C34 C35 N7 120.0 .
C35 N7 C31 120.0 .
C35 N7 Cu3 114.9(9) .
C31 N7 Cu3 124.9(9) .
C37 C36 N8 120(3) .
C37 C36 S8 122(3) .
N8 C36 S8 118(2) .
C39 C40 N8 125(3) .
C22 C21 N5 120.0 .
C22 C21 S5 117.9(10) .
N5 C21 S5 122.0(10) .
C21 C22 C23 120.0 .
C22 C23 C24 120.0 .
C25 C24 C23 120.0 .
N5 C25 C24 120.0 .
C25 N5 C21 120.0 .
C25 N5 Cu4 116.0(9) .
C21 N5 Cu4 124.0(9) .
C45 C44 C43 127(3) .
C26 C27 C28 121(3) .
C1 C2 C3 121(3) .
C57 C56 N12 120.0 .
C57 C56 S12 119.1(10) .
N12 C56 S12 120.7(10) .
C56 C57 C58 120.0 .
C59 C58 C57 120.0 .
C58 C59 C60 120.0 .
C59 C60 N12 120.0 .
C60 N12 C56 120.0 .
C60 N12 Cu8 113.9(9) .
C56 N12 Cu8 122.6(9) .
Cl8 C64 Cl7 108.7(19) .
N9 C41 C42 127(3) .
C43 C42 C41 115(3) .
C36 C37 C38 122(3) .
C29 C28 C27 118(3) .
N3 C11 C12 120.0 .
N3 C11 S3 121.8(13) .
C12 C11 S3 118.2(13) .
C15 N3 C11 120.0 .
C15 N3 Cu2 118.7(13) .
C11 N3 Cu2 120.8(13) .
N3 C15 C14 120.0 .
C15 C14 C13 120.0 .
C12 C13 C14 120.0 .
C13 C12 C11 120.0 .
C42 C43 C44 118(3) .
N1 C5 C4 121(3) .
N6 C30 C29 115(2) .
C40 C39 C38 121(4) .
C39 C38 C37 115(3) .
C28 C29 C30 123(3) .
N6 C26 C27 125(3) .
N6 C26 S6 115(3) .
C27 C26 S6 119(2) .
Cl9 C65 Cl10 118.0(16) .
C3 C4 C5 120(3) .
C4 C3 C2 120(3) .
Cl4 C62 Cl3 114.5(17) .
Cl2 C61 Cl1 143(3) .
C61 Cl1 Cl1 91(4) 2_656
Cl6 C63 Cl5 107(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au13 Au10 2.7148(16) .
Au13 Au7 2.7166(16) .
Au13 Au9 2.7174(16) .
Au13 Au4 2.7211(16) .
Au13 Au2 2.7224(16) .
Au13 Au6 2.7268(16) .
Au13 Au5 2.7904(16) .
Au13 Au11 2.7997(16) .
Au13 Au3 2.8140(15) .
Au13 Au8 2.8193(15) .
Au13 Au1 2.8326(16) .
Au13 Au12 2.8354(16) .
Au9 S9 2.360(7) .
Au9 Cu6 2.746(3) .
Au9 Cu5 2.815(3) .
Au9 Au8 2.8536(16) .
Au9 Au10 2.8665(16) .
Au9 Au12 2.8810(16) .
Au9 Au4 2.9805(16) .
Au9 Au5 2.9827(16) .
Au4 S4 2.359(6) .
Au4 Cu6 2.749(4) .
Au4 Au5 2.8430(16) .
Au4 Au1 2.8510(17) .
Au4 Au10 2.8931(16) .
Au4 Au3 2.9403(17) .
Au4 Cu1 2.954(4) .
Au2 S2 2.341(8) .
Au2 Cu3 2.759(4) .
Au2 Au3 2.8509(17) .
Au2 Au11 2.8834(16) .
Au2 Au7 2.9207(17) .
Au2 Au6 2.9281(17) .
Au2 Cu2 2.935(4) .
Au2 Au1 2.9403(17) .
Au6 S6 2.323(7) .
Au6 Cu3 2.763(3) .
Au6 Au1 2.8385(16) .
Au6 Cu4 2.842(4) .
Au6 Au5 2.8529(16) .
Au6 Au7 2.8878(16) .
Au6 Au8 2.9984(18) .
Au11 S11 2.347(6) .
Au11 Au3 2.7308(17) .
Au11 Cu8 2.763(3) .
Au11 Au10 2.8697(16) .
Au11 Au7 2.9947(16) .
Au11 Cu7 3.024(4) .
Au11 Au12 3.1005(17) .
Au10 S10 2.337(7) .
Au10 Cu6 2.799(3) .
Au10 Cu7 2.800(3) .
Au10 Au3 2.8322(17) .
Au10 Au12 3.0265(16) .
Au12 S12 2.375(7) .
Au12 Au8 2.7545(16) .
Au12 Cu7 2.803(3) .
Au12 Au7 2.8689(17) .
Au12 Cu8 2.950(3) .
Au7 S7 2.358(6) .
Au7 Cu3 2.760(4) .
Au7 Cu8 2.801(3) .
Au7 Au8 2.8592(17) .
Au1 S1 2.356(8) .
Au1 Au5 2.7549(17) .
Au1 Cu2 2.913(4) .
Au1 Cu1 3.057(4) .
Au1 Au3 3.1853(17) .
Au5 S5 2.355(7) .
Au5 Cu5 2.828(4) .
Au5 Cu4 3.030(4) .
Au5 Au8 3.1471(18) .
Au3 S3 2.358(7) .
Au3 Cu1 2.815(3) .
Au3 Cu2 3.085(4) .
Au8 S8 2.389(7) .
Au8 Cu4 2.821(4) .
Au8 Cu5 2.969(3) .
Cu6 N9 2.04(2) .
Cu6 N4 2.043(14) .
Cu6 N10 2.115(12) .
Cu3 N6 2.03(2) .
Cu3 N7 2.076(11) .
Cu3 N2 2.083(16) .
Cu5 N8 1.986(18) .
Cu5 S5 2.266(7) .
Cu5 S9 2.412(8) .
Cu8 N12 1.978(13) .
Cu8 S11 2.278(8) .
Cu8 S7 2.361(8) .
Cu7 N11 1.994(13) .
Cu7 S12 2.257(8) .
Cu7 S10 2.379(7) .
Cu2 N3 2.013(17) .
Cu2 S1 2.262(8) .
Cu2 S2 2.456(8) .
Cu2 Cu1 3.026(5) .
Cu4 N5 1.994(12) .
Cu4 S8 2.269(8) .
Cu4 S6 2.367(9) .
Cu1 N1 2.01(2) .
Cu1 S3 2.238(8) .
Cu1 S4 2.452(9) .
S7 C31 1.702(15) .
S10 C46 1.758(14) .
S5 C21 1.744(14) .
S11 C55 1.737(16) .
S9 C45 1.76(2) .
S4 C16 1.678(15) .
S12 C56 1.756(13) .
S6 C26 1.79(3) .
S8 C36 1.74(4) .
S3 C11 1.726(18) .
S2 C10 1.730(18) .
S1 C1 1.82(3) .
N8 C40 1.38(3) .
N8 C36 1.41(4) .
N4 C20 1.3900 .
N4 C16 1.3900 .
C20 C19 1.3900 .
C19 C18 1.3900 .
C18 C17 1.3900 .
C17 C16 1.3900 .
N9 C41 1.35(4) .
N9 C45 1.37(3) .
N6 C26 1.35(4) .
N6 C30 1.44(3) .
N2 C6 1.3900 .
N2 C10 1.3900 .
C6 C7 1.3900 .
C7 C8 1.3900 .
C8 C9 1.3900 .
C9 C10 1.3900 .
Cl8 C64 1.75(3) .
Cl10 C65 1.709(17) .
Cl9 C65 1.702(18) .
Cl7 C64 1.76(4) .
C45 C44 1.33(3) .
N1 C1 1.31(4) .
N1 C5 1.39(4) .
N11 C55 1.3900 .
N11 C51 1.3900 .
C55 C54 1.3900 .
C54 C53 1.3900 .
C53 C52 1.3900 .
C52 C51 1.3900 .
C47 C46 1.3900 .
C47 C48 1.3900 .
C46 N10 1.3900 .
N10 C50 1.3900 .
C50 C49 1.3900 .
C49 C48 1.3900 .
C1 C2 1.35(4) .
C31 C32 1.3900 .
C31 N7 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C35 N7 1.3900 .
C36 C37 1.34(4) .
C40 C39 1.32(4) .
C21 C22 1.3900 .
C21 N5 1.3900 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C24 C25 1.3900 .
C25 N5 1.3900 .
C44 C43 1.38(4) .
C27 C26 1.37(5) .
C27 C28 1.40(4) .
C2 C3 1.38(4) .
C56 C57 1.3900 .
C56 N12 1.3900 .
C57 C58 1.3900 .
C58 C59 1.3900 .
C59 C60 1.3900 .
C60 N12 1.3900 .
C41 C42 1.46(4) .
C42 C43 1.33(4) .
C37 C38 1.46(5) .
C28 C29 1.34(4) .
C11 N3 1.3900 .
C11 C12 1.3900 .
N3 C15 1.3900 .
C15 C14 1.3900 .
C14 C13 1.3900 .
C13 C12 1.3900 .
C5 C4 1.40(4) .
C30 C29 1.50(4) .
C39 C38 1.37(5) .
Cl4 C62 1.706(19) .
Cl3 C62 1.740(19) .
Cl5 C63 1.87(6) .
Cl6 C63 1.59(6) .
C4 C3 1.28(4) .
Cl2 C61 1.714(18) .
C61 Cl1 1.71(2) .
Cl1 Cl1 2.44(15) 2_656
