#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:45:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178822 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/76/4107605.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_4107605
loop_
_publ_author_name
'Michael W. Heaven'
'Amala Dass'
'Peter S. White'
'Kennedy M. Holt'
'Royce W. Murray'
_publ_contact_author_address
;Kenan Laboratories of Chemistry
University of North Carolina
Chapel Hill, NC 27599-3290 USA
;
_publ_contact_author_email       rwm@chem.unc.edu
_publ_contact_author_fax         '1(919) 9622388'
_publ_contact_author_name        'Royce W. Murray'
_publ_contact_author_phone       1(919)9626296
_publ_section_title
;
 Crystal Structure of the Gold Nanoparticle [N(C8H17)4][Au25(SCH2CH2Ph)18]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3754
_journal_page_last               3755
_journal_paper_doi               10.1021/ja800561b
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C176 H230 Au25 N S18'
_chemical_formula_weight         7860.85
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.269(2)
_cell_angle_beta                 105.494(2)
_cell_angle_gamma                90.959(2)
_cell_formula_units_Z            1
_cell_length_a                   16.1114(5)
_cell_length_b                   17.3313(6)
_cell_length_c                   18.5810(6)
_cell_measurement_temperature    99(2)
_cell_volume                     4776.1(3)
_computing_data_collection       'Bruker-AXS APEX 2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63810
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    19.352
_exptl_absorpt_correction_T_max  0.4445
_exptl_absorpt_correction_T_min  0.1129
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'APEX2 numerical'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.733
_exptl_crystal_description       needles
_exptl_crystal_F_000             3556
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.285
_refine_diff_density_min         -3.158
_refine_diff_density_rms         0.609
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1145
_refine_ls_number_reflns         16836
_refine_ls_number_restraints     48050
_refine_ls_restrained_S_all      0.545
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.536
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0558P)²+7.2409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                12546
_reflns_number_total             16836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja800561b-file003.cif
_cod_data_source_block           c:\xraydata\c08204
_cod_database_code               4107605
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.5000 0.0000 0.0000 0.02111(8) Uani 1 2 d SU . .
Au2 Au 0.596449(17) 0.096898(17) 0.145269(16) 0.02493(7) Uani 1 1 d U . .
Au3 Au 0.501640(17) 0.165802(17) 0.020704(16) 0.02513(7) Uani 1 1 d U . .
Au4 Au 0.405169(18) 0.083331(17) 0.096491(17) 0.02603(7) Uani 1 1 d U . .
Au5 Au 0.656523(17) 0.078628(17) 0.014242(16) 0.02521(7) Uani 1 1 d U . .
Au6 Au 0.645459(17) -0.062508(17) 0.073721(16) 0.02548(7) Uani 1 1 d U . .
Au7 Au 0.799070(17) 0.083035(17) 0.158580(17) 0.02813(7) Uani 1 1 d U . .
Au8 Au 0.492673(18) 0.100424(17) 0.270808(17) 0.02698(7) Uani 1 1 d U . .
Au9 Au 0.684915(18) 0.252863(17) 0.138538(17) 0.02740(7) Uani 1 1 d U . .
Au10 Au 0.304965(18) -0.033020(18) 0.152517(17) 0.02885(7) Uani 1 1 d U . .
Au11 Au 0.489481(17) -0.049768(17) 0.126856(16) 0.02467(7) Uani 1 1 d U . .
Au12 Au 0.413087(18) 0.208584(18) -0.130713(17) 0.02933(7) Uani 1 1 d U . .
Au13 Au 0.317279(19) 0.224918(19) 0.025075(18) 0.03316(8) Uani 1 1 d U . .
S14 S 0.35851(12) 0.05839(12) 0.27552(12) 0.0327(4) Uani 1 1 d U . .
S15 S 0.82463(12) 0.22036(12) 0.18010(12) 0.0317(4) Uani 1 1 d U . .
S16 S 0.50313(12) -0.13776(11) 0.20590(11) 0.0298(3) Uani 1 1 d U . .
S17 S 0.79135(12) -0.05283(11) 0.15038(11) 0.0293(3) Uani 1 1 d U . .
S18 S 0.33109(13) 0.29121(12) -0.06371(12) 0.0351(4) Uani 1 1 d U . .
S19 S 0.76368(12) 0.12639(12) -0.03412(12) 0.0338(4) Uani 1 1 d U . .
S20 S 0.63224(12) 0.14639(12) 0.28300(11) 0.0311(4) Uani 1 1 d U . .
S1 S 0.55110(12) 0.29909(12) 0.10203(12) 0.0321(4) Uani 1 1 d U . .
S2 S 0.30433(13) 0.17625(13) 0.12704(13) 0.0393(4) Uani 1 1 d U . .
C4 C 0.5797(5) -0.0850(5) 0.3024(4) 0.0345(6) Uani 1 1 d U . .
H4A H 0.6381 -0.0772 0.2960 0.041 Uiso 1 1 calc R . .
H4B H 0.5612 -0.0310 0.3228 0.041 Uiso 1 1 calc R . .
C5 C 0.6437(5) 0.4403(5) 0.4021(5) 0.0364(6) Uani 1 1 d U . .
H5 H 0.5848 0.4283 0.3717 0.044 Uiso 1 1 calc R . .
C6 C 0.6356(5) 0.2589(4) 0.3107(4) 0.0344(6) Uani 1 1 d U . .
H6A H 0.6832 0.2812 0.2958 0.041 Uiso 1 1 calc R . .
H6B H 0.5805 0.2747 0.2823 0.041 Uiso 1 1 calc R . .
C7 C 0.5638(5) 0.3670(4) 0.0453(4) 0.0351(6) Uani 1 1 d U . .
H7A H 0.6024 0.3448 0.0127 0.042 Uiso 1 1 calc R . .
H7B H 0.5068 0.3702 0.0099 0.042 Uiso 1 1 calc R . .
C8 C 0.6827(5) 0.5188(5) 0.4243(5) 0.0375(6) Uani 1 1 d U . .
H8 H 0.6523 0.5596 0.4066 0.045 Uiso 1 1 calc R . .
C11 C 0.6894(5) 0.3792(5) 0.4238(5) 0.0362(6) Uani 1 1 d U . .
C12 C 0.8558(5) 0.2582(5) 0.2878(4) 0.0354(6) Uani 1 1 d U . .
H12A H 0.8465 0.3161 0.3039 0.042 Uiso 1 1 calc R . .
H12B H 0.8179 0.2287 0.3074 0.042 Uiso 1 1 calc R . .
C13 C 0.6021(5) 0.4523(5) 0.0985(5) 0.0354(6) Uani 1 1 d U . .
H13A H 0.6010 0.4885 0.0655 0.042 Uiso 1 1 calc R . .
H13B H 0.5648 0.4729 0.1329 0.042 Uiso 1 1 calc R . .
C14 C 0.5843(5) -0.1318(5) 0.3606(5) 0.0355(6) Uani 1 1 d U . .
H14A H 0.5249 -0.1508 0.3580 0.043 Uiso 1 1 calc R . .
H14B H 0.6117 -0.0959 0.4141 0.043 Uiso 1 1 calc R . .
C15 C 0.7669(5) 0.5365(5) 0.4727(5) 0.0377(6) Uani 1 1 d U . .
H15 H 0.7932 0.5904 0.4897 0.045 Uiso 1 1 calc R . .
C16 C 0.6494(5) 0.2936(5) 0.3984(4) 0.0362(6) Uani 1 1 d U . .
H16A H 0.5933 0.2921 0.4106 0.043 Uiso 1 1 calc R . .
H16B H 0.6880 0.2612 0.4265 0.043 Uiso 1 1 calc R . .
C18 C 0.6372(5) -0.2055(5) 0.3433(5) 0.0348(6) Uani 1 1 d U . .
C1 C 0.7377(5) -0.3309(5) 0.3089(4) 0.0363(6) Uani 1 1 d U . .
H1 H 0.7729 -0.3733 0.2966 0.044 Uiso 1 1 calc R . .
C2 C 0.7977(5) 0.4579(5) 0.2706(5) 0.0371(6) Uani 1 1 d U . .
H2 H 0.8099 0.4598 0.3241 0.045 Uiso 1 1 calc R . .
C3 C 0.7116(5) 0.4552(5) 0.2255(5) 0.0362(6) Uani 1 1 d U . .
H3 H 0.6655 0.4529 0.2479 0.043 Uiso 1 1 calc R . .
C9 C 0.6942(5) 0.4559(5) 0.1490(5) 0.0359(6) Uani 1 1 d U . .
C10 C 0.5991(5) -0.2815(5) 0.2985(5) 0.0358(6) Uani 1 1 d U . .
H10 H 0.5379 -0.2911 0.2785 0.043 Uiso 1 1 calc R . .
C17 C 0.7261(5) -0.1930(5) 0.3710(5) 0.0359(6) Uani 1 1 d U . .
H17 H 0.7538 -0.1411 0.4024 0.043 Uiso 1 1 calc R . .
C21 C 0.7733(5) -0.2552(5) 0.3532(5) 0.0375(6) Uani 1 1 d U . .
H21 H 0.8346 -0.2456 0.3726 0.045 Uiso 1 1 calc R . .
C19 C 0.7863(5) -0.0479(5) 0.2483(4) 0.0353(6) Uani 1 1 d U . .
H19A H 0.7433 -0.0108 0.2623 0.042 Uiso 1 1 calc R . .
H19B H 0.7668 -0.1022 0.2488 0.042 Uiso 1 1 calc R . .
C20 C 0.2237(5) 0.2716(5) -0.1366(5) 0.0357(6) Uani 1 1 d U . .
H20A H 0.2274 0.2909 -0.1811 0.043 Uiso 1 1 calc R . .
H20B H 0.2068 0.2127 -0.1568 0.043 Uiso 1 1 calc R . .
C22 C 0.8713(5) -0.0153(5) 0.3911(5) 0.0360(6) Uani 1 1 d U . .
C23 C 0.9151(5) -0.0699(5) 0.4273(5) 0.0359(6) Uani 1 1 d U . .
H23 H 0.9454 -0.1087 0.4000 0.043 Uiso 1 1 calc R . .
C24 C 1.0099(5) 0.3581(5) 0.4511(5) 0.0372(6) Uani 1 1 d U . .
H24 H 1.0257 0.3910 0.4227 0.045 Uiso 1 1 calc R . .
C25 C 0.9477(5) 0.2340(5) 0.4553(5) 0.0375(6) Uani 1 1 d U . .
H25 H 0.9220 0.1801 0.4302 0.045 Uiso 1 1 calc R . .
C26 C 0.7649(5) 0.4545(5) 0.1179(5) 0.0365(6) Uani 1 1 d U . .
H26 H 0.7548 0.4545 0.0651 0.044 Uiso 1 1 calc R . .
C27 C 0.8756(5) -0.0182(5) 0.3101(4) 0.0360(6) Uani 1 1 d U . .
H27A H 0.9189 -0.0549 0.2958 0.043 Uiso 1 1 calc R . .
H27B H 0.8948 0.0364 0.3102 0.043 Uiso 1 1 calc R . .
C28 C 0.3754(5) 0.2649(5) 0.2138(5) 0.0364(6) Uani 1 1 d U . .
H28A H 0.3958 0.2470 0.2612 0.044 Uiso 1 1 calc R . .
H28B H 0.4265 0.2824 0.2002 0.044 Uiso 1 1 calc R . .
C29 C 0.8621(5) 0.4578(5) 0.2378(5) 0.0376(6) Uani 1 1 d U . .
H29 H 0.9202 0.4609 0.2687 0.045 Uiso 1 1 calc R . .
C30 C 0.9482(5) 0.2485(5) 0.3245(4) 0.0360(6) Uani 1 1 d U . .
H30A H 0.9868 0.2789 0.3063 0.043 Uiso 1 1 calc R . .
H30B H 0.9582 0.1908 0.3086 0.043 Uiso 1 1 calc R . .
C31 C 0.9687(5) 0.2792(5) 0.4117(5) 0.0372(6) Uani 1 1 d U . .
C32 C 0.3389(5) -0.1159(5) 0.3845(5) 0.0350(6) Uani 1 1 d U . .
C33 C 1.0270(5) 0.3870(5) 0.5320(5) 0.0386(7) Uani 1 1 d U . .
H33 H 1.0547 0.4402 0.5580 0.046 Uiso 1 1 calc R . .
C34 C 0.7738(5) 0.3998(5) 0.4734(5) 0.0378(7) Uani 1 1 d U . .
H34 H 0.8049 0.3597 0.4915 0.045 Uiso 1 1 calc R . .
C35 C 0.3804(5) -0.0968(5) 0.4643(5) 0.0372(6) Uani 1 1 d U . .
H35 H 0.3875 -0.0428 0.4973 0.045 Uiso 1 1 calc R . .
C36 C 0.8128(5) 0.4787(5) 0.4965(5) 0.0392(7) Uani 1 1 d U . .
H36 H 0.8709 0.4918 0.5286 0.047 Uiso 1 1 calc R . .
C37 C 0.3614(5) -0.2564(5) 0.3680(5) 0.0378(6) Uani 1 1 d U . .
H37 H 0.3564 -0.3099 0.3345 0.045 Uiso 1 1 calc R . .
C38 C 0.3304(5) -0.1945(5) 0.3371(5) 0.0367(6) Uani 1 1 d U . .
H38 H 0.3030 -0.2065 0.2826 0.044 Uiso 1 1 calc R . .
C39 C 0.8265(5) 0.0407(5) 0.4293(5) 0.0362(6) Uani 1 1 d U . .
H39 H 0.7968 0.0777 0.4049 0.043 Uiso 1 1 calc R . .
C40 C 0.9148(5) -0.0680(5) 0.5005(5) 0.0375(6) Uani 1 1 d U . .
H40 H 0.9451 -0.1045 0.5252 0.045 Uiso 1 1 calc R . .
C41 C 0.3087(5) -0.0498(5) 0.3491(5) 0.0366(6) Uani 1 1 d U . .
H41A H 0.2833 -0.0095 0.3843 0.044 Uiso 1 1 calc R . .
H41B H 0.2640 -0.0724 0.2983 0.044 Uiso 1 1 calc R . .
C42 C 0.3882(5) -0.0101(5) 0.3372(5) 0.0357(6) Uani 1 1 d U . .
H42A H 0.4204 -0.0529 0.3124 0.043 Uiso 1 1 calc R . .
H42B H 0.4271 0.0209 0.3888 0.043 Uiso 1 1 calc R . .
C43 C 0.9635(5) 0.2660(5) 0.5360(5) 0.0382(6) Uani 1 1 d U . .
H43 H 0.9450 0.2348 0.5646 0.046 Uiso 1 1 calc R . .
C44 C 0.8253(5) 0.0428(5) 0.5051(5) 0.0374(6) Uani 1 1 d U . .
H44 H 0.7944 0.0814 0.5321 0.045 Uiso 1 1 calc R . .
C45 C 0.3737(5) 0.4121(5) 0.2836(5) 0.0373(6) Uani 1 1 d U . .
C46 C 0.3722(5) 0.4365(5) 0.3642(5) 0.0383(7) Uani 1 1 d U . .
H46 H 0.3408 0.4046 0.3841 0.046 Uiso 1 1 calc R . .
C47 C 0.7284(5) 0.2230(5) -0.0435(5) 0.0353(6) Uani 1 1 d U . .
H47A H 0.6650 0.2213 -0.0515 0.042 Uiso 1 1 calc R . .
H47B H 0.7563 0.2657 0.0059 0.042 Uiso 1 1 calc R . .
C48 C 0.1542(5) 0.3133(5) -0.1023(5) 0.0371(6) Uani 1 1 d U . .
H48A H 0.1560 0.3007 -0.0531 0.045 Uiso 1 1 calc R . .
H48B H 0.1653 0.3725 -0.0901 0.045 Uiso 1 1 calc R . .
C49 C 0.0665(5) 0.2844(5) -0.1602(5) 0.0375(6) Uani 1 1 d U . .
C50 C 0.6499(5) -0.3435(5) 0.2828(5) 0.0377(6) Uani 1 1 d U . .
H50 H 0.6231 -0.3962 0.2532 0.045 Uiso 1 1 calc R . .
C51 C 1.0059(5) 0.3429(5) 0.5751(5) 0.0390(7) Uani 1 1 d U . .
H51 H 1.0196 0.3637 0.6304 0.047 Uiso 1 1 calc R . .
C52 C 0.4210(5) 0.4543(5) 0.2572(5) 0.0385(7) Uani 1 1 d U . .
H52 H 0.4261 0.4340 0.2056 0.046 Uiso 1 1 calc R . .
C53 C 0.3211(5) 0.3324(5) 0.2286(5) 0.0383(7) Uani 1 1 d U . .
H53A H 0.2770 0.3174 0.2519 0.046 Uiso 1 1 calc R . .
H53B H 0.2903 0.3410 0.1781 0.046 Uiso 1 1 calc R . .
C54 C 0.8463(5) 0.4533(5) 0.1606(5) 0.0373(6) Uani 1 1 d U . .
H54 H 0.8925 0.4493 0.1374 0.045 Uiso 1 1 calc R . .
C55 C 0.8676(5) -0.0097(5) 0.5399(5) 0.0375(6) Uani 1 1 d U . .
H55 H 0.8661 -0.0078 0.5911 0.045 Uiso 1 1 calc R . .
C56 C 0.3990(5) -0.2402(5) 0.4464(5) 0.0390(7) Uani 1 1 d U . .
H56 H 0.4166 -0.2828 0.4682 0.047 Uiso 1 1 calc R . .
C57 C 0.4178(5) 0.5070(5) 0.4094(5) 0.0394(7) Uani 1 1 d U . .
H57 H 0.4196 0.5252 0.4630 0.047 Uiso 1 1 calc R . .
C58 C 0.7384(5) 0.3306(5) -0.1071(5) 0.0366(6) Uani 1 1 d U . .
C59 C 0.6543(5) 0.3541(5) -0.1250(5) 0.0378(6) Uani 1 1 d U . .
H59 H 0.6057 0.3147 -0.1441 0.045 Uiso 1 1 calc R . .
C60 C 0.7967(5) 0.4715(5) -0.0722(5) 0.0375(6) Uani 1 1 d U . .
H60 H 0.8440 0.5121 -0.0535 0.045 Uiso 1 1 calc R . .
C61 C 0.4623(5) 0.5539(5) 0.3794(5) 0.0409(7) Uani 1 1 d U . .
H61 H 0.4922 0.6044 0.4126 0.049 Uiso 1 1 calc R . .
C62 C 0.8111(5) 0.3895(5) -0.0824(5) 0.0379(6) Uani 1 1 d U . .
H62 H 0.8683 0.3738 -0.0729 0.045 Uiso 1 1 calc R . .
C63 C 0.7499(5) 0.2452(5) -0.1115(5) 0.0373(6) Uani 1 1 d U . .
H63A H 0.8106 0.2354 -0.1102 0.045 Uiso 1 1 calc R . .
H63B H 0.7119 0.2101 -0.1617 0.045 Uiso 1 1 calc R . .
C64 C 0.4115(5) -0.1604(5) 0.4944(5) 0.0384(6) Uani 1 1 d U . .
H64 H 0.4414 -0.1487 0.5483 0.046 Uiso 1 1 calc R . .
C65 C 0.7138(5) 0.4914(5) -0.0894(5) 0.0386(7) Uani 1 1 d U . .
H65 H 0.7057 0.5468 -0.0836 0.046 Uiso 1 1 calc R . .
C66 C 0.6418(5) 0.4384(5) -0.1142(5) 0.0389(7) Uani 1 1 d U . .
H66 H 0.5855 0.4561 -0.1240 0.047 Uiso 1 1 calc R . .
C67 C 0.0229(5) 0.3357(5) -0.2003(5) 0.0392(7) Uani 1 1 d U . .
H67 H 0.0496 0.3884 -0.1905 0.047 Uiso 1 1 calc R . .
C68 C 0.4642(5) 0.5301(5) 0.3064(5) 0.0398(7) Uani 1 1 d U . .
H68 H 0.4942 0.5634 0.2867 0.048 Uiso 1 1 calc R . .
C69 C -0.0934(5) 0.2394(5) -0.2695(5) 0.0393(7) Uani 1 1 d U . .
H69 H -0.1489 0.2242 -0.3065 0.047 Uiso 1 1 calc R . .
C70 C -0.0552(5) 0.1839(5) -0.2359(5) 0.0404(7) Uani 1 1 d U . .
H70 H -0.0825 0.1308 -0.2493 0.048 Uiso 1 1 calc R . .
C71 C 0.0285(5) 0.2089(5) -0.1788(5) 0.0396(7) Uani 1 1 d U . .
H71 H 0.0571 0.1716 -0.1542 0.048 Uiso 1 1 calc R . .
C72 C -0.0575(5) 0.3125(5) -0.2535(5) 0.0406(7) Uani 1 1 d U . .
H72 H -0.0865 0.3494 -0.2784 0.049 Uiso 1 1 calc R . .
C119 C 0.7858(10) -0.1677(10) -0.3786(9) 0.0360(7) Uani 0.50 1 d PDU A 2
H11A H 0.7368 -0.1342 -0.3768 0.043 Uiso 0.50 1 calc PR A 2
H11B H 0.8145 -0.1597 -0.4172 0.043 Uiso 0.50 1 calc PR A 2
C112 C 1.0866(10) 0.0599(9) 0.2439(8) 0.0367(7) Uani 0.50 1 d PDU B 3
H11C H 1.0491 0.0579 0.2779 0.044 Uiso 0.50 1 calc PR B 3
H11D H 1.1187 0.0115 0.2353 0.044 Uiso 0.50 1 calc PR B 3
C106 C 1.0198(10) 0.1285(9) -0.0066(9) 0.0361(7) Uani 0.50 1 d PU C 4
H10A H 0.9930 0.1278 -0.0614 0.043 Uiso 0.50 1 calc PR C 4
H10B H 0.9725 0.1306 0.0184 0.043 Uiso 0.50 1 calc PR C 4
C107 C 1.0576(10) 0.0481(10) -0.0088(10) 0.0359(7) Uani 0.50 1 d PU C 4
H10C H 1.0988 0.0529 0.0428 0.043 Uiso 0.50 1 calc PR C 4
H10D H 1.0904 0.0362 -0.0480 0.043 Uiso 0.50 1 calc PR C 4
C110 C 1.1953(9) 0.1848(9) 0.3613(10) 0.0359(7) Uani 0.50 1 d PDU B 3
H11E H 1.1508 0.2108 0.3850 0.043 Uiso 0.50 1 calc PR B 3
H11F H 1.2113 0.1399 0.3839 0.043 Uiso 0.50 1 calc PR B 3
C109 C 1.2774(9) 0.2485(9) 0.3965(10) 0.0358(7) Uani 0.50 1 d PDU B 3
H10E H 1.3081 0.2380 0.3556 0.043 Uiso 0.50 1 calc PR B 3
H10F H 1.2543 0.3013 0.3983 0.043 Uiso 0.50 1 calc PR B 3
C129 C 1.0226(9) -0.2434(8) -0.0486(9) 0.0360(7) Uani 0.50 1 d PDU C 1
H12C H 1.0750 -0.2447 -0.0669 0.043 Uiso 0.50 1 calc PR C 1
H12D H 1.0421 -0.2311 0.0090 0.043 Uiso 0.50 1 calc PR C 1
C123 C 0.9206(10) -0.0335(10) -0.1100(9) 0.0357(7) Uani 0.50 1 d PU A 2
H12E H 0.8813 -0.0831 -0.1231 0.043 Uiso 0.50 1 calc PR A 2
H12F H 0.8850 0.0126 -0.1037 0.043 Uiso 0.50 1 calc PR A 2
C131 C 1.0292(10) -0.1046(9) -0.0395(9) 0.0363(7) Uani 0.50 1 d PU C 1
H13C H 1.0655 -0.1065 -0.0753 0.044 Uiso 0.50 1 calc PR C 1
H13D H 1.0685 -0.1037 0.0119 0.044 Uiso 0.50 1 calc PR C 1
C105 C 1.0746(10) 0.2019(9) 0.0315(9) 0.0366(7) Uani 0.50 1 d PU C 4
H10G H 1.1210 0.2021 0.0058 0.044 Uiso 0.50 1 calc PR C 4
H10H H 1.1023 0.2037 0.0864 0.044 Uiso 0.50 1 calc PR C 4
N(3) N 0.9874(8) -0.0243(8) -0.0292(7) 0.0359(6) Uani 0.50 1 d PU . .
C115 C 0.9441(10) -0.0101(10) 0.0375(9) 0.0357(7) Uani 0.50 1 d PU B 3
H11G H 0.9105 0.0372 0.0374 0.043 Uiso 0.50 1 calc PR B 3
H11H H 0.9027 -0.0576 0.0265 0.043 Uiso 0.50 1 calc PR B 3
C130 C 0.9743(10) -0.1756(9) -0.0679(9) 0.0358(7) Uani 0.50 1 d PU C 1
H13E H 0.9501 -0.1884 -0.1253 0.043 Uiso 0.50 1 calc PR C 1
H13F H 0.9255 -0.1686 -0.0443 0.043 Uiso 0.50 1 calc PR C 1
C113 C 1.0403(10) 0.0813(10) 0.1674(8) 0.0361(7) Uani 0.50 1 d PDU B 3
H22 H 0.9942 0.1173 0.1749 0.043 Uiso 0.50 1 calc PR B 3
H27 H 1.0817 0.1063 0.1475 0.043 Uiso 0.50 1 calc PR B 3
C126 C 0.8932(11) -0.4232(11) -0.1974(8) 0.0366(7) Uani 0.50 1 d PDU C 1
H12G H 0.8445 -0.4100 -0.1744 0.044 Uiso 0.50 1 calc PR C 1
H12H H 0.9254 -0.4606 -0.1712 0.044 Uiso 0.50 1 calc PR C 1
C127 C 0.9534(11) -0.3451(10) -0.1670(9) 0.0362(7) Uani 0.50 1 d PU C 1
H12I H 1.0061 -0.3531 -0.1849 0.043 Uiso 0.50 1 calc PR C 1
H12J H 0.9239 -0.3015 -0.1851 0.043 Uiso 0.50 1 calc PR C 1
C121 C 0.8940(10) -0.0918(10) -0.2586(8) 0.0365(7) Uani 0.50 1 d PDU A 2
H12K H 0.8502 -0.0541 -0.2695 0.044 Uiso 0.50 1 calc PR A 2
H12L H 0.9310 -0.0894 -0.2930 0.044 Uiso 0.50 1 calc PR A 2
C120 C 0.8477(10) -0.1602(10) -0.2989(8) 0.0368(7) Uani 0.50 1 d PDU A 2
H12M H 0.8134 -0.1738 -0.2664 0.044 Uiso 0.50 1 calc PR A 2
H12N H 0.8882 -0.2021 -0.3062 0.044 Uiso 0.50 1 calc PR A 2
C128 C 0.9752(10) -0.3255(8) -0.0816(9) 0.0359(7) Uani 0.50 1 d PDU C 1
H12O H 1.0120 -0.3653 -0.0634 0.043 Uiso 0.50 1 calc PR C 1
H12P H 0.9219 -0.3264 -0.0649 0.043 Uiso 0.50 1 calc PR C 1
C114 C 1.0068(10) 0.0045(9) 0.1195(9) 0.0364(7) Uani 0.50 1 d PU B 3
H11I H 0.9771 -0.0206 0.1488 0.044 Uiso 0.50 1 calc PR B 3
H11J H 1.0567 -0.0265 0.1130 0.044 Uiso 0.50 1 calc PR B 3
C122 C 0.9542(10) -0.0379(10) -0.1791(8) 0.0365(7) Uani 0.50 1 d PDU A 2
H12Q H 1.0116 -0.0591 -0.1699 0.044 Uiso 0.50 1 calc PR A 2
H12R H 0.9626 0.0175 -0.1827 0.044 Uiso 0.50 1 calc PR A 2
C104 C 1.0261(10) 0.2807(10) 0.0308(9) 0.0368(7) Uani 0.50 1 d PU C 4
H10I H 1.0214 0.2920 -0.0195 0.044 Uiso 0.50 1 calc PR C 4
H10J H 0.9666 0.2701 0.0335 0.044 Uiso 0.50 1 calc PR C 4
C108 C 1.3485(13) 0.2638(13) 0.4732(14) 0.078(8) Uani 0.50 1 d PU B 3
H4 H 1.3534 0.2143 0.4890 0.117 Uiso 0.50 1 calc PR B 3
H6 H 1.3343 0.3069 0.5137 0.117 Uiso 0.50 1 calc PR B 3
H7 H 1.4037 0.2801 0.4662 0.117 Uiso 0.50 1 calc PR B 3
C111 C 1.1431(11) 0.1404(9) 0.2678(9) 0.0364(7) Uani 0.50 1 d PDU B 3
H28 H 1.1055 0.1795 0.2490 0.044 Uiso 0.50 1 calc PR B 3
H30 H 1.1869 0.1316 0.2385 0.044 Uiso 0.50 1 calc PR B 3
C101 C 1.1297(11) 0.4578(10) 0.2187(10) 0.0368(7) Uani 0.50 1 d PU C 4
H10K H 1.1888 0.4657 0.2141 0.044 Uiso 0.50 1 calc PR C 4
H10L H 1.0945 0.5012 0.2063 0.044 Uiso 0.50 1 calc PR C 4
C103 C 1.0684(10) 0.3515(10) 0.0942(9) 0.0370(7) Uani 0.50 1 d PU C 4
H10M H 1.1265 0.3589 0.0872 0.044 Uiso 0.50 1 calc PR C 4
H10N H 1.0374 0.3966 0.0805 0.044 Uiso 0.50 1 calc PR C 4
C100 C 1.1269(15) 0.4420(16) 0.2927(14) 0.088(7) Uani 0.50 1 d PU C 4
H9 H 1.0695 0.4503 0.3002 0.132 Uiso 0.50 1 calc PR C 4
H11 H 1.1707 0.4790 0.3367 0.132 Uiso 0.50 1 calc PR C 4
H12 H 1.1388 0.3861 0.2900 0.132 Uiso 0.50 1 calc PR C 4
C117 C 0.6950(11) -0.2660(11) -0.4682(11) 0.0360(7) Uani 0.50 1 d PU A 2
H11K H 0.6709 -0.3232 -0.4849 0.043 Uiso 0.50 1 calc PR A 2
H11L H 0.7266 -0.2604 -0.5057 0.043 Uiso 0.50 1 calc PR A 2
C118 C 0.7644(11) -0.2507(10) -0.3865(10) 0.0369(7) Uani 0.50 1 d PU A 2
H11M H 0.7392 -0.2578 -0.3454 0.044 Uiso 0.50 1 calc PR A 2
H11N H 0.8138 -0.2835 -0.3891 0.044 Uiso 0.50 1 calc PR A 2
C116 C 0.6103(14) -0.2103(13) -0.4798(14) 0.079(7) Uani 0.50 1 d PU A 2
H13 H 0.5701 -0.2238 -0.4527 0.118 Uiso 0.50 1 calc PR A 2
H14 H 0.5804 -0.2220 -0.5356 0.118 Uiso 0.50 1 calc PR A 2
H16 H 0.6311 -0.1528 -0.4578 0.118 Uiso 0.50 1 calc PR A 2
C124 C 0.7850(13) -0.5530(11) -0.3163(14) 0.088(7) Uani 0.50 1 d PDU C 1
H18 H 0.8054 -0.5916 -0.2873 0.132 Uiso 0.50 1 calc PR C 1
H19 H 0.7805 -0.5775 -0.3717 0.132 Uiso 0.50 1 calc PR C 1
H20 H 0.7280 -0.5385 -0.3106 0.132 Uiso 0.50 1 calc PR C 1
C102 C 1.0836(11) 0.3701(11) 0.1751(10) 0.0358(7) Uani 0.50 1 d PU C 4
H10O H 1.1203 0.3307 0.1944 0.043 Uiso 0.50 1 calc PR C 4
H10P H 1.0279 0.3654 0.1872 0.043 Uiso 0.50 1 calc PR C 4
C125 C 0.8496(10) -0.4763(9) -0.2835(9) 0.0361(7) Uani 0.50 1 d PDU C 1
H12S H 0.8209 -0.4379 -0.3104 0.043 Uiso 0.50 1 calc PR C 1
H12T H 0.8987 -0.4921 -0.3053 0.043 Uiso 0.50 1 calc PR C 1
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'
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
Au5 Au1 Au5 179.999(2) 2_655 .
Au5 Au1 Au2 119.270(8) 2_655 .
Au5 Au1 Au2 60.729(8) . .
Au5 Au1 Au2 60.731(8) 2_655 2_655
Au5 Au1 Au2 119.270(8) . 2_655
Au2 Au1 Au2 180.0 . 2_655
Au5 Au1 Au11 64.004(8) 2_655 .
Au5 Au1 Au11 115.995(8) . .
Au2 Au1 Au11 63.960(8) . .
Au2 Au1 Au11 116.041(8) 2_655 .
Au5 Au1 Au11 115.997(8) 2_655 2_655
Au5 Au1 Au11 64.004(8) . 2_655
Au2 Au1 Au11 116.041(8) . 2_655
Au2 Au1 Au11 63.959(8) 2_655 2_655
Au11 Au1 Au11 180.0 . 2_655
Au5 Au1 Au4 64.275(8) 2_655 .
Au5 Au1 Au4 115.725(9) . .
Au2 Au1 Au4 64.429(8) . .
Au2 Au1 Au4 115.572(8) 2_655 .
Au11 Au1 Au4 60.901(9) . .
Au11 Au1 Au4 119.101(8) 2_655 .
Au5 Au1 Au4 115.727(8) 2_655 2_655
Au5 Au1 Au4 64.273(9) . 2_655
Au2 Au1 Au4 115.569(9) . 2_655
Au2 Au1 Au4 64.429(8) 2_655 2_655
Au11 Au1 Au4 119.099(8) . 2_655
Au11 Au1 Au4 60.899(9) 2_655 2_655
Au4 Au1 Au4 179.998(1) . 2_655
Au5 Au1 Au6 64.898(8) 2_655 2_655
Au5 Au1 Au6 115.103(8) . 2_655
Au2 Au1 Au6 116.198(9) . 2_655
Au2 Au1 Au6 63.802(9) 2_655 2_655
Au11 Au1 Au6 116.413(8) . 2_655
Au11 Au1 Au6 63.589(8) 2_655 2_655
Au4 Au1 Au6 64.352(9) . 2_655
Au4 Au1 Au6 115.649(9) 2_655 2_655
Au5 Au1 Au6 115.102(8) 2_655 .
Au5 Au1 Au6 64.897(8) . .
Au2 Au1 Au6 63.803(9) . .
Au2 Au1 Au6 116.196(9) 2_655 .
Au11 Au1 Au6 63.588(8) . .
Au11 Au1 Au6 116.410(8) 2_655 .
Au4 Au1 Au6 115.649(9) . .
Au4 Au1 Au6 64.349(9) 2_655 .
Au6 Au1 Au6 180.0 2_655 .
Au5 Au1 Au3 115.736(8) 2_655 .
Au5 Au1 Au3 64.264(8) . .
Au2 Au1 Au3 64.702(8) . .
Au2 Au1 Au3 115.299(9) 2_655 .
Au11 Au1 Au3 115.869(9) . .
Au11 Au1 Au3 64.133(9) 2_655 .
Au4 Au1 Au3 63.832(8) . .
Au4 Au1 Au3 116.167(8) 2_655 .
Au6 Au1 Au3 60.066(8) 2_655 .
Au6 Au1 Au3 119.935(8) . .
Au5 Au1 Au3 64.265(8) 2_655 2_655
Au5 Au1 Au3 115.735(8) . 2_655
Au2 Au1 Au3 115.298(8) . 2_655
Au2 Au1 Au3 64.702(9) 2_655 2_655
Au11 Au1 Au3 64.131(8) . 2_655
Au11 Au1 Au3 115.867(8) 2_655 2_655
Au4 Au1 Au3 116.168(8) . 2_655
Au4 Au1 Au3 63.833(8) 2_655 2_655
Au6 Au1 Au3 119.935(8) 2_655 2_655
Au6 Au1 Au3 60.064(8) . 2_655
Au3 Au1 Au3 180.0 . 2_655
S20 Au2 Au1 154.01(4) . .
S20 Au2 Au5 145.36(5) . .
Au1 Au2 Au5 59.508(8) . .
S20 Au2 Au6 118.78(5) . .
Au1 Au2 Au6 58.370(8) . .
Au5 Au2 Au6 62.519(10) . .
S20 Au2 Au11 97.17(5) . .
Au1 Au2 Au11 58.091(8) . .
Au5 Au2 Au11 109.949(12) . .
Au6 Au2 Au11 59.851(10) . .
S20 Au2 Au4 103.40(5) . .
Au1 Au2 Au4 57.988(8) . .
Au5 Au2 Au4 109.271(12) . .
Au6 Au2 Au4 106.146(11) . .
Au11 Au2 Au4 57.056(9) . .
S20 Au2 Au3 131.66(5) . .
Au1 Au2 Au3 58.019(8) . .
Au5 Au2 Au3 61.476(10) . .
Au6 Au2 Au3 109.539(12) . .
Au11 Au2 Au3 105.848(11) . .
Au4 Au2 Au3 59.535(9) . .
S1 Au3 Au6 144.01(5) . 2_655
S1 Au3 Au1 148.81(5) . .
Au6 Au3 Au1 59.854(8) 2_655 .
S1 Au3 Au4 109.40(5) . .
Au6 Au3 Au4 62.147(10) 2_655 .
Au1 Au3 Au4 57.913(8) . .
S1 Au3 Au5 106.86(5) . .
Au6 Au3 Au5 109.100(12) 2_655 .
Au1 Au3 Au5 57.376(8) . .
Au4 Au3 Au5 105.410(11) . .
S1 Au3 Au11 142.01(5) . 2_655
Au6 Au3 Au11 61.211(10) 2_655 2_655
Au1 Au3 Au11 57.631(8) . 2_655
Au4 Au3 Au11 108.484(12) . 2_655
Au5 Au3 Au11 59.533(10) . 2_655
S1 Au3 Au2 91.54(5) . .
Au6 Au3 Au2 109.664(12) 2_655 .
Au1 Au3 Au2 57.280(8) . .
Au4 Au3 Au2 59.950(9) . .
Au5 Au3 Au2 56.264(9) . .
Au11 Au3 Au2 104.888(12) 2_655 .
S2 Au4 Au1 153.12(5) . .
S2 Au4 Au11 146.32(5) . .
Au1 Au4 Au11 59.408(8) . .
S2 Au4 Au3 102.11(5) . .
Au1 Au4 Au3 58.255(8) . .
Au11 Au4 Au3 109.858(12) . .
S2 Au4 Au5 119.98(5) . 2_655
Au1 Au4 Au5 57.539(8) . 2_655
Au11 Au4 Au5 61.131(10) . 2_655
Au3 Au4 Au5 105.832(12) . 2_655
S2 Au4 Au2 132.22(5) . .
Au1 Au4 Au2 57.583(8) . .
Au11 Au4 Au2 61.051(10) . .
Au3 Au4 Au2 60.515(9) . .
Au5 Au4 Au2 107.760(12) 2_655 .
S2 Au4 Au6 96.57(5) . 2_655
Au1 Au4 Au6 57.889(8) . 2_655
Au11 Au4 Au6 109.639(12) . 2_655
Au3 Au4 Au6 56.359(9) . 2_655
Au5 Au4 Au6 60.443(10) 2_655 2_655
Au2 Au4 Au6 105.517(11) . 2_655
S19 Au5 Au1 154.58(5) . .
S19 Au5 Au2 144.76(5) . .
Au1 Au5 Au2 59.763(8) . .
S19 Au5 Au11 97.79(5) . 2_655
Au1 Au5 Au11 58.188(7) . 2_655
Au2 Au5 Au11 110.261(12) . 2_655
S19 Au5 Au4 103.31(5) . 2_655
Au1 Au5 Au4 58.187(7) . 2_655
Au2 Au5 Au4 109.635(11) . 2_655
Au11 Au5 Au4 57.185(10) 2_655 2_655
S19 Au5 Au3 119.65(5) . .
Au1 Au5 Au3 58.359(8) . .
Au2 Au5 Au3 62.261(10) . .
Au11 Au5 Au3 60.244(10) 2_655 .
Au4 Au5 Au3 106.536(11) 2_655 .
S19 Au5 Au6 131.34(5) . .
Au1 Au5 Au6 57.935(7) . .
Au2 Au5 Au6 61.036(10) . .
Au11 Au5 Au6 106.154(11) 2_655 .
Au4 Au5 Au6 60.039(10) 2_655 .
Au3 Au5 Au6 109.013(11) . .
S19 Au5 Au10 45.91(5) . 2_655
Au1 Au5 Au10 109.628(10) . 2_655
Au2 Au5 Au10 169.324(12) . 2_655
Au11 Au5 Au10 61.344(9) 2_655 2_655
Au4 Au5 Au10 60.722(9) 2_655 2_655
Au3 Au5 Au10 114.411(12) . 2_655
Au6 Au5 Au10 113.407(12) . 2_655
S17 Au6 Au1 153.74(5) . .
S17 Au6 Au3 145.99(5) . 2_655
Au1 Au6 Au3 60.081(8) . 2_655
S17 Au6 Au11 127.82(5) . .
Au1 Au6 Au11 58.005(8) . .
Au3 Au6 Au11 62.143(10) 2_655 .
S17 Au6 Au2 100.79(5) . .
Au1 Au6 Au2 57.827(8) . .
Au3 Au6 Au2 110.210(12) 2_655 .
Au11 Au6 Au2 60.075(9) . .
S17 Au6 Au4 123.43(5) . 2_655
Au1 Au6 Au4 57.761(8) . 2_655
Au3 Au6 Au4 61.498(10) 2_655 2_655
Au11 Au6 Au4 108.695(12) . 2_655
Au2 Au6 Au4 105.493(12) . 2_655
S17 Au6 Au5 99.28(5) . .
Au1 Au6 Au5 57.168(8) . .
Au3 Au6 Au5 109.210(12) 2_655 .
Au11 Au6 Au5 105.288(12) . .
Au2 Au6 Au5 56.445(9) . .
Au4 Au6 Au5 59.518(10) 2_655 .
S17 Au6 Au13 85.54(5) . 2_655
Au1 Au6 Au13 114.332(11) . 2_655
Au3 Au6 Au13 65.411(10) 2_655 2_655
Au11 Au6 Au13 120.561(12) . 2_655
Au2 Au6 Au13 171.225(13) . 2_655
Au4 Au6 Au13 65.786(10) 2_655 2_655
Au5 Au6 Au13 116.822(12) . 2_655
S17 Au6 Au12 92.82(5) . 2_655
Au1 Au6 Au12 109.827(10) . 2_655
Au3 Au6 Au12 61.428(9) 2_655 2_655
Au11 Au6 Au12 62.527(9) . 2_655
Au2 Au6 Au12 116.062(12) . 2_655
Au4 Au6 Au12 117.526(12) 2_655 2_655
Au5 Au6 Au12 166.752(12) . 2_655
Au13 Au6 Au12 69.261(10) 2_655 2_655
S15 Au7 S17 172.06(7) . .
S14 Au8 S20 172.78(7) . .
S1 Au9 S15 174.10(7) . .
S19 Au10 S14 172.98(6) 2_655 .
S19 Au10 Au5 47.83(4) 2_655 2_655
S14 Au10 Au5 138.88(5) . 2_655
S16 Au11 Au1 156.56(5) . .
S16 Au11 Au4 142.80(5) . .
Au1 Au11 Au4 59.692(8) . .
S16 Au11 Au6 104.65(5) . .
Au1 Au11 Au6 58.407(8) . .
Au4 Au11 Au6 110.222(11) . .
S16 Au11 Au5 120.24(5) . 2_655
Au1 Au11 Au5 57.807(8) . 2_655
Au4 Au11 Au5 61.683(10) . 2_655
Au6 Au11 Au5 105.983(12) . 2_655
S16 Au11 Au2 130.93(5) . .
Au1 Au11 Au2 57.950(8) . .
Au4 Au11 Au2 61.893(10) . .
Au6 Au11 Au2 60.075(9) . .
Au5 Au11 Au2 108.810(11) 2_655 .
S16 Au11 Au3 99.51(5) . 2_655
Au1 Au11 Au3 58.238(8) . 2_655
Au4 Au11 Au3 110.133(12) . 2_655
Au6 Au11 Au3 56.646(9) . 2_655
Au5 Au11 Au3 60.224(10) 2_655 2_655
Au2 Au11 Au3 105.802(11) . 2_655
S16 Au11 Au12 46.32(5) . 2_655
Au1 Au11 Au12 110.750(10) . 2_655
Au4 Au11 Au12 170.036(13) . 2_655
Au6 Au11 Au12 63.260(9) . 2_655
Au5 Au11 Au12 111.691(12) 2_655 2_655
Au2 Au11 Au12 116.707(12) . 2_655
Au3 Au11 Au12 60.184(9) 2_655 2_655
S18 Au12 S16 172.76(7) . 2_655
S18 Au12 Au11 139.43(5) . 2_655
S16 Au12 Au11 47.68(5) 2_655 2_655
S18 Au12 Au6 89.61(5) . 2_655
S16 Au12 Au6 97.44(5) 2_655 2_655
Au11 Au12 Au6 54.212(9) 2_655 2_655
S18 Au13 S2 171.84(7) . .
S18 Au13 Au6 93.31(5) . 2_655
S2 Au13 Au6 94.62(5) . 2_655
C42 S14 Au8 100.9(2) . .
C42 S14 Au10 101.4(3) . .
Au8 S14 Au10 101.09(7) . .
C12 S15 Au9 105.7(3) . .
C12 S15 Au7 101.6(3) . .
Au9 S15 Au7 100.45(7) . .
C4 S16 Au12 105.8(3) . 2_655
C4 S16 Au11 107.7(2) . .
Au12 S16 Au11 86.00(6) 2_655 .
C19 S17 Au7 100.8(3) . .
C19 S17 Au6 105.8(2) . .
Au7 S17 Au6 87.10(7) . .
C20 S18 Au12 102.3(3) . .
C20 S18 Au13 104.8(3) . .
Au12 S18 Au13 101.70(8) . .
C47 S19 Au10 105.4(3) . 2_655
C47 S19 Au5 102.3(2) . .
Au10 S19 Au5 86.26(6) 2_655 .
C6 S20 Au8 105.7(2) . .
C6 S20 Au2 108.0(3) . .
Au8 S20 Au2 86.61(6) . .
C7 S1 Au9 105.7(3) . .
C7 S1 Au3 111.6(3) . .
Au9 S1 Au3 86.90(7) . .
C28 S2 Au13 97.8(3) . .
C28 S2 Au4 103.6(2) . .
Au13 S2 Au4 88.22(7) . .
C14 C4 S16 111.8(5) . .
C8 C5 C11 121.1(7) . .
C16 C6 S20 110.3(5) . .
C13 C7 S1 111.6(5) . .
C15 C8 C5 118.7(8) . .
C5 C11 C34 118.1(7) . .
C5 C11 C16 122.0(7) . .
C34 C11 C16 119.9(7) . .
C30 C12 S15 112.8(5) . .
C9 C13 C7 113.8(7) . .
C4 C14 C18 110.9(7) . .
C36 C15 C8 121.7(8) . .
C11 C16 C6 108.6(6) . .
C10 C18 C17 119.0(8) . .
C10 C18 C14 122.6(7) . .
C17 C18 C14 118.3(7) . .
C21 C1 C50 117.4(8) . .
C29 C2 C3 119.5(8) . .
C9 C3 C2 120.3(7) . .
C3 C9 C26 117.1(7) . .
C3 C9 C13 121.6(7) . .
C26 C9 C13 121.2(7) . .
C18 C10 C50 119.7(7) . .
C21 C17 C18 119.2(8) . .
C17 C21 C1 123.3(8) . .
C27 C19 S17 111.8(5) . .
C48 C20 S18 112.2(5) . .
C39 C22 C23 120.3(8) . .
C39 C22 C27 120.6(7) . .
C23 C22 C27 119.1(7) . .
C40 C23 C22 121.0(8) . .
C33 C24 C31 119.2(7) . .
C31 C25 C43 121.1(8) . .
C54 C26 C9 121.9(8) . .
C22 C27 C19 111.6(6) . .
C53 C28 S2 107.8(5) . .
C2 C29 C54 121.4(8) . .
C12 C30 C31 110.0(6) . .
C25 C31 C24 118.1(8) . .
C25 C31 C30 122.5(7) . .
C24 C31 C30 119.4(7) . .
C38 C32 C35 120.4(8) . .
C38 C32 C41 119.7(7) . .
C35 C32 C41 119.7(7) . .
C51 C33 C24 122.9(8) . .
C36 C34 C11 120.8(8) . .
C32 C35 C64 117.8(7) . .
C15 C36 C34 119.3(8) . .
C56 C37 C38 120.1(8) . .
C32 C38 C37 120.9(8) . .
C22 C39 C44 119.1(8) . .
C23 C40 C55 118.3(8) . .
C32 C41 C42 107.2(6) . .
C41 C42 S14 112.5(5) . .
C51 C43 C25 120.8(8) . .
C55 C44 C39 120.4(8) . .
C52 C45 C46 121.9(7) . .
C52 C45 C53 119.8(7) . .
C46 C45 C53 118.3(7) . .
C57 C46 C45 116.0(7) . .
C63 C47 S19 113.1(5) . .
C49 C48 C20 109.5(7) . .
C71 C49 C67 117.0(7) . .
C71 C49 C48 123.1(8) . .
C67 C49 C48 119.8(7) . .
C1 C50 C10 121.4(8) . .
C33 C51 C43 117.8(8) . .
C45 C52 C68 119.4(8) . .
C28 C53 C45 113.1(6) . .
C26 C54 C29 119.6(8) . .
C44 C55 C40 120.8(8) . .
C37 C56 C64 119.5(8) . .
C46 C57 C61 121.5(8) . .
C59 C58 C62 119.9(8) . .
C59 C58 C63 119.0(7) . .
C62 C58 C63 121.1(7) . .
C58 C59 C66 119.8(7) . .
C65 C60 C62 119.0(7) . .
C68 C61 C57 121.6(8) . .
C60 C62 C58 118.9(7) . .
C58 C63 C47 111.7(7) . .
C56 C64 C35 121.2(8) . .
C66 C65 C60 125.1(8) . .
C65 C66 C59 117.3(8) . .
C72 C67 C49 122.2(8) . .
C61 C68 C52 119.3(8) . .
C72 C69 C70 123.1(8) . .
C69 C70 C71 117.4(8) . .
C49 C71 C70 120.8(8) . .
C69 C72 C67 119.4(8) . .
C118 C119 C120 88.6(12) . .
C111 C112 C113 86.1(10) . .
C105 C106 C107 119.7(14) . .
C106 C107 N(3) 113.5(13) . .
C109 C110 C111 128.3(14) . .
C108 C109 C110 129.4(16) . .
C128 C129 C130 116.9(13) . .
C122 C123 N(3) 118.4(12) . .
C130 C131 N(3) 117.5(13) . .
C106 C105 C104 114.0(13) . .
N(3) N(3) C107 81.0(15) 2_755 2_755
N(3) N(3) C115 56.2(12) 2_755 .
C107 N(3) C115 27.4(9) 2_755 .
N(3) N(3) C131 117.6(18) 2_755 .
C107 N(3) C131 89.3(12) 2_755 .
C115 N(3) C131 110.5(12) . .
N(3) N(3) C123 137.4(19) 2_755 .
C107 N(3) C123 103.2(12) 2_755 .
C115 N(3) C123 112.3(12) . .
C131 N(3) C123 104.9(11) . .
N(3) N(3) C107 53.2(12) 2_755 .
C107 N(3) C107 134.2(10) 2_755 .
C115 N(3) C107 108.5(10) . .
C131 N(3) C107 110.3(12) . .
C123 N(3) C107 110.4(12) . .
C114 C115 N(3) 115.0(13) . .
C131 C130 C129 110.1(13) . .
C114 C113 C112 99.0(13) . .
C127 C126 C125 129.8(14) . .
C128 C127 C126 104.6(12) . .
C120 C121 C122 148.6(17) . .
C121 C120 C119 119.5(15) . .
C127 C128 C129 107.1(13) . .
C113 C114 C115 121.9(14) . .
C123 C122 C121 114.2(13) . .
C103 C104 C105 113.9(13) . .
C112 C111 C110 120.0(13) . .
C100 C101 C102 87.1(15) . .
C102 C103 C104 131.9(15) . .
C118 C117 C116 121.4(15) . .
C119 C118 C117 93.9(13) . .
C103 C102 C101 111.8(14) . .
C124 C125 C126 131.0(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Au5 2.7591(3) 2_655
Au1 Au5 2.7592(3) .
Au1 Au2 2.7664(3) .
Au1 Au2 2.7664(3) 2_655
Au1 Au11 2.7706(3) .
Au1 Au11 2.7706(3) 2_655
Au1 Au4 2.7787(3) .
Au1 Au4 2.7788(3) 2_655
Au1 Au6 2.7827(3) 2_655
Au1 Au6 2.7827(3) .
Au1 Au3 2.7890(3) .
Au1 Au3 2.7891(3) 2_655
Au2 S20 2.363(2) .
Au2 Au5 2.7931(4) .
Au2 Au6 2.9325(4) .
Au2 Au11 2.9325(4) .
Au2 Au4 2.9560(4) .
Au2 Au3 2.9728(4) .
Au3 S1 2.3652(19) .
Au3 Au6 2.7886(4) 2_655
Au3 Au4 2.9436(4) .
Au3 Au5 2.9511(4) .
Au3 Au11 2.9517(4) 2_655
Au4 S2 2.371(2) .
Au4 Au11 2.8124(4) .
Au4 Au5 2.9459(4) 2_655
Au4 Au6 2.9616(4) 2_655
Au5 S19 2.3814(18) .
Au5 Au11 2.9305(4) 2_655
Au5 Au4 2.9459(4) 2_655
Au5 Au6 2.9735(4) .
Au5 Au10 3.2066(4) 2_655
Au6 S17 2.3762(18) .
Au6 Au3 2.7886(4) 2_655
Au6 Au11 2.9259(4) .
Au6 Au4 2.9615(4) 2_655
Au6 Au13 3.0666(4) 2_655
Au6 Au12 3.2212(4) 2_655
Au7 S15 2.3109(19) .
Au7 S17 2.3156(19) .
Au8 S14 2.3010(18) .
Au8 S20 2.3041(18) .
Au9 S1 2.309(2) .
Au9 S15 2.3103(19) .
Au10 S19 2.308(2) 2_655
Au10 S14 2.313(2) .
Au10 Au5 3.2066(4) 2_655
Au11 S16 2.3717(19) .
Au11 Au5 2.9304(4) 2_655
Au11 Au3 2.9516(4) 2_655
Au11 Au12 3.2001(4) 2_655
Au12 S18 2.300(2) .
Au12 S16 2.3200(19) 2_655
Au12 Au11 3.2002(4) 2_655
Au12 Au6 3.2212(4) 2_655
Au13 S18 2.311(2) .
Au13 S2 2.333(2) .
Au13 Au6 3.0666(4) 2_655
S14 C42 1.855(8) .
S15 C12 1.845(8) .
S16 C4 1.853(7) .
S16 Au12 2.3201(19) 2_655
S17 C19 1.820(8) .
S18 C20 1.848(8) .
S19 C47 1.817(8) .
S19 Au10 2.308(2) 2_655
S20 C6 1.869(8) .
S1 C7 1.828(7) .
S2 C28 1.959(8) .
C4 C14 1.511(10) .
C5 C8 1.391(10) .
C5 C11 1.391(11) .
C6 C16 1.522(10) .
C7 C13 1.539(10) .
C8 C15 1.387(10) .
C11 C34 1.399(10) .
C11 C16 1.499(10) .
C12 C30 1.496(10) .
C13 C9 1.519(10) .
C14 C18 1.556(11) .
C15 C36 1.357(11) .
C18 C10 1.374(10) .
C18 C17 1.377(10) .
C1 C21 1.358(10) .
C1 C50 1.359(10) .
C2 C29 1.338(10) .
C2 C3 1.408(10) .
C3 C9 1.376(11) .
C9 C26 1.407(10) .
C10 C50 1.376(11) .
C17 C21 1.346(11) .
C19 C27 1.555(10) .
C20 C48 1.527(11) .
C22 C39 1.370(11) .
C22 C23 1.405(11) .
C22 C27 1.511(10) .
C23 C40 1.354(10) .
C24 C33 1.392(11) .
C24 C31 1.413(10) .
C25 C31 1.370(11) .
C25 C43 1.394(11) .
C26 C54 1.344(10) .
C28 C53 1.481(11) .
C29 C54 1.366(11) .
C30 C31 1.497(10) .
C32 C38 1.381(11) .
C32 C35 1.393(10) .
C32 C41 1.501(11) .
C33 C51 1.350(11) .
C34 C36 1.395(10) .
C35 C64 1.411(11) .
C37 C56 1.364(11) .
C37 C38 1.393(11) .
C39 C44 1.404(10) .
C40 C55 1.429(11) .
C41 C42 1.540(10) .
C43 C51 1.391(10) .
C44 C55 1.351(11) .
C45 C52 1.319(10) .
C45 C46 1.446(11) .
C45 C53 1.541(10) .
C46 C57 1.342(10) .
C47 C63 1.540(10) .
C48 C49 1.506(10) .
C49 C71 1.347(10) .
C49 C67 1.398(11) .
C52 C68 1.414(10) .
C56 C64 1.397(11) .
C57 C61 1.391(11) .
C58 C59 1.402(11) .
C58 C62 1.427(10) .
C58 C63 1.477(11) .
C59 C66 1.443(11) .
C60 C65 1.362(11) .
C60 C62 1.411(11) .
C61 C68 1.312(11) .
C65 C66 1.357(10) .
C67 C72 1.375(11) .
C69 C72 1.305(10) .
C69 C70 1.358(11) .
C70 C71 1.446(10) .
C119 C118 1.43(2) .
C119 C120 1.518(10) .
C112 C111 1.538(10) .
C112 C113 1.566(10) .
C106 C105 1.42(2) .
C106 C107 1.53(2) .
C107 N(3) 1.57(2) .
C110 C109 1.576(10) .
C110 C111 1.66(2) .
C109 C108 1.52(2) .
C129 C128 1.486(10) .
C129 C130 1.49(2) .
C123 C122 1.51(2) .
C123 N(3) 1.561(19) .
C131 C130 1.39(2) .
C131 N(3) 1.54(2) .
C105 C104 1.59(2) .
N(3) N(3) 1.14(2) 2_755
N(3) C107 1.271(19) 2_755
N(3) C115 1.54(2) .
C115 C114 1.54(2) .
C113 C114 1.38(2) .
C126 C127 1.52(2) .
C126 C125 1.566(10) .
C127 C128 1.47(2) .
C121 C120 1.30(2) .
C121 C122 1.558(10) .
C104 C103 1.45(2) .
C101 C100 1.49(2) .
C101 C102 1.57(2) .
C103 C102 1.40(2) .
C117 C118 1.58(2) .
C117 C116 1.69(2) .
C124 C125 1.543(10) .
