#------------------------------------------------------------------------------
#$Date: 2020-10-22 01:21:32 +0300 (Thu, 22 Oct 2020) $
#$Revision: 258531 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/36/4003696.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_4003696
loop_
_publ_author_name
'Li, Yingwei'
'Biswas, Saborni'
'Luo, Tian-Yi'
'Juarez-Mosqueda, Rosalba'
'Taylor, Michael G.'
'Mpourmpakis, Giannis'
'Rosi, Nathaniel L.'
'Hendrich, Michael P.'
'Jin, Rongchao'
_publ_section_title
;
 Doping Effect on the Magnetism of Thiolate-Capped 25-Atom Alloy
 Nanoclusters
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c02984
_journal_year                    2020
_chemical_formula_moiety         'C72 H81 Ag2.91 Au9.59 S9, C6'
_chemical_formula_sum            'C78 H81 Ag2.91 Au9.59 S9'
_chemical_formula_weight         3510.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-21
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.092(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7728(14)
_cell_length_b                   24.4188(19)
_cell_length_c                   21.8661(17)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      68.36
_cell_measurement_theta_min      3.62
_cell_volume                     8954.1(12)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      230.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'APEX II CCD'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker X8 Prospector Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51847
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.437
_diffrn_reflns_theta_min         2.713
_diffrn_source                   'IMuS micro-focus source'
_diffrn_source_target            Cu
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    35.943
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1301 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.4685.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.604
_exptl_crystal_description       block
_exptl_crystal_F_000             6350
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.774
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         15803
_refine_ls_number_restraints     339
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0550P)²+99.4433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1178
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13533
_reflns_number_total             15803
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c02984_si_002.cif
_cod_data_source_block           ltylyw20180616_0m_a
_cod_database_code               4003696
_shelxl_version_number           2014/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Au1, Ag1}
{Au3, Ag3}
{Au6, Ag6}
{Au9, Ag9}
{Au12, Ag12}
{Au13, Ag13}
3. Restrained distances
 C48-C47
 1.54 with sigma of 0.02
 C58-C57
 1.54 with sigma of 0.02
 C8-C7
 1.54 with sigma of 0.02
 C68-C67
 1.54 with sigma of 0.02
 C18-C17
 1.54 with sigma of 0.02
 C110-C111 \\sim C111-C112 \\sim C112-C113 \\sim C113-C114 \\sim C114-C115
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C17 \\sim C7 \\sim C8 \\sim C47 \\sim C48 \\sim C57 \\sim C58 \\sim C67 \\sim
C68: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C17 \\sim C18 \\sim C16: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(Au1) = Uanis(Ag1)
Uanis(Au3) = Uanis(Ag3)
Uanis(Au6) = Uanis(Ag6)
Uanis(Au9) = Uanis(Ag9)
Uanis(Au12) = Uanis(Ag12)
Uanis(Au13) = Uanis(Ag13)
5. Rigid body (RIGU) restrains
 C21, C22, C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C2, C3, C4, C5, C6, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C7, C17, C67, C68, C47, C48, C57, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C12, C13, C14, C15, C16, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Ag12)=1-FVAR(1)
 Sof(Au12)=FVAR(1)
 Sof(Ag13)=1-FVAR(2)
 Sof(Au13)=FVAR(2)
 Sof(Ag1)=1-FVAR(3)
 Sof(Au1)=FVAR(3)
 Sof(Ag3)=1-FVAR(4)
 Sof(Au3)=FVAR(4)
 Sof(Ag6)=1-FVAR(5)
 Sof(Au6)=FVAR(5)
 Sof(Ag9)=1-FVAR(6)
 Sof(Au9)=FVAR(6)
7.a Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b), C27(H27a,H27b), C37(H37a,H37b), C47(H47a,H47b), C57(H57a,
 H57b), C67(H67a,H67b), C77(H77a,H77b), C87(H87a,H87b), C8(H8a,H8b)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15),
 C22(H22), C23(H23), C24(H24), C25(H25), C32(H32), C33(H33), C34(H34), C35(H35),
  C42(H42), C43(H43), C44(H44), C45(H45), C52(H52), C53(H53), C54(H54),
 C55(H55), C62(H62), C63(H63), C64(H64), C65(H65), C72(H72), C73(H73), C74(H74),
  C75(H75), C82(H82), C83(H83), C84(H84), C85(H85)
7.c Idealised Me refined with everything fixed:
 C48(H48a,H48b,H48c), C18(H18a,H18b,H18c)
7.d Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C28(H28a,H28b,H28c), C38(H38a,H38b,H38c), C78(H78a,H78b,
 H78c), C88(H88a,H88b,H88c), C68(H68a,H68b,H68c), C58(H58a,H58b,H58c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.49958(3) 0.39556(2) 0.44930(2) 0.0266(2) Uani 0.646(7) 1 d . . . . .
Au2 Au 0.52048(3) 0.40938(2) 0.29838(2) 0.03503(12) Uani 1 1 d . . . . .
Au3 Au 0.59611(3) 0.48402(2) 0.39938(2) 0.0274(2) Uani 0.537(7) 1 d . . . . .
Au4 Au 0.53540(3) 0.54843(2) 0.28500(2) 0.03444(12) Uani 1 1 d . . . . .
Au5 Au 0.78147(3) 0.47944(2) 0.44988(2) 0.03253(12) Uani 1 1 d . . . . .
Au6 Au 0.51674(3) 0.58956(2) 0.42411(2) 0.0247(2) Uani 0.631(7) 1 d . . . . .
Au7 Au 0.60647(3) 0.68428(2) 0.47883(2) 0.03213(12) Uani 1 1 d . . . . .
Au8 Au 0.40705(3) 0.68891(2) 0.46162(2) 0.03331(12) Uani 1 1 d . . . . .
Au9 Au 0.56979(3) 0.51090(2) 0.61600(2) 0.0262(2) Uani 0.589(7) 1 d . . . . .
Au10 Au 0.75526(3) 0.49960(2) 0.60386(2) 0.03142(12) Uani 1 1 d . . . . .
Au11 Au 0.5000 0.5000 0.5000 0.01419(11) Uani 1 2 d S T P . .
Au12 Au 0.36177(3) 0.56137(2) 0.47745(3) 0.0257(2) Uani 0.361(7) 1 d . . . . .
Au13 Au 0.64793(4) 0.55441(2) 0.50723(3) 0.0267(2) Uani 0.329(7) 1 d . . . . .
Ag1 Ag 0.49958(3) 0.39556(2) 0.44930(2) 0.0266(2) Uani 0.354(7) 1 d . . . . .
Ag3 Ag 0.59611(3) 0.48402(2) 0.39938(2) 0.0274(2) Uani 0.463(7) 1 d . . . . .
Ag6 Ag 0.51674(3) 0.58956(2) 0.42411(2) 0.0247(2) Uani 0.369(7) 1 d . . . . .
Ag9 Ag 0.56979(3) 0.51090(2) 0.61600(2) 0.0262(2) Uani 0.411(7) 1 d . . . . .
Ag12 Ag 0.36177(3) 0.56137(2) 0.47745(3) 0.0257(2) Uani 0.639(7) 1 d . . . . .
Ag13 Ag 0.64793(4) 0.55441(2) 0.50723(3) 0.0267(2) Uani 0.671(7) 1 d . . . . .
S1 S 0.54110(19) 0.33773(11) 0.36540(12) 0.0360(6) Uani 1 1 d . . . . .
S2 S 0.4928(2) 0.47594(13) 0.22627(13) 0.0403(6) Uani 1 1 d . . . . .
S3 S 0.56753(18) 0.63027(12) 0.33094(12) 0.0345(6) Uani 1 1 d . . . . .
S4 S 0.72045(17) 0.44835(11) 0.36121(12) 0.0323(6) Uani 1 1 d . . . . .
S5 S 0.84946(18) 0.51749(12) 0.53182(13) 0.0360(6) Uani 1 1 d . . . . .
S6 S 0.67724(18) 0.48592(12) 0.68806(13) 0.0366(6) Uani 1 1 d . . . . .
S7 S 0.71995(17) 0.63326(11) 0.46376(12) 0.0323(5) Uani 1 1 d . . . . .
S8 S 0.50563(19) 0.74548(12) 0.49966(13) 0.0374(6) Uani 1 1 d . . . . .
S9 S 0.29467(19) 0.64158(12) 0.43112(13) 0.0367(6) Uani 1 1 d . . . . .
C1 C 0.4684(9) 0.2877(5) 0.3431(6) 0.042(2) Uani 1 1 d . U . . .
C2 C 0.3905(9) 0.2909(5) 0.3629(6) 0.047(3) Uani 1 1 d . U . . .
H2 H 0.3750 0.3210 0.3867 0.056 Uiso 1 1 calc R . . . .
C3 C 0.3347(11) 0.2506(6) 0.3482(8) 0.058(3) Uani 1 1 d . U . . .
H3 H 0.2822 0.2534 0.3622 0.070 Uiso 1 1 calc R . . . .
C4 C 0.3567(14) 0.2069(7) 0.3136(10) 0.077(4) Uani 1 1 d . U . . .
H4 H 0.3202 0.1789 0.3037 0.092 Uiso 1 1 calc R . . . .
C5 C 0.4332(15) 0.2048(8) 0.2937(12) 0.094(6) Uani 1 1 d . U . . .
H5 H 0.4475 0.1744 0.2699 0.112 Uiso 1 1 calc R . . . .
C6 C 0.4925(14) 0.2441(8) 0.3057(10) 0.082(5) Uani 1 1 d . U . . .
C7 C 0.638(3) 0.219(2) 0.334(2) 0.23(2) Uani 1 1 d D U . . .
H7A H 0.6334 0.2432 0.3692 0.349 Uiso 1 1 calc GR . . . .
H7B H 0.6919 0.2204 0.3193 0.349 Uiso 1 1 calc GR . . . .
H7C H 0.6252 0.1819 0.3463 0.349 Uiso 1 1 calc GR . . . .
C11 C 0.5579(9) 0.4694(6) 0.1633(5) 0.046(3) Uani 1 1 d . U . . .
C12 C 0.6249(11) 0.5020(7) 0.1579(7) 0.060(4) Uani 1 1 d . U . . .
H12 H 0.6408 0.5245 0.1908 0.072 Uiso 1 1 calc R . . . .
C13 C 0.6695(14) 0.5021(9) 0.1046(8) 0.079(5) Uani 1 1 d . U . . .
H13 H 0.7127 0.5262 0.1002 0.095 Uiso 1 1 calc R . . . .
C14 C 0.6491(14) 0.4673(9) 0.0601(8) 0.083(5) Uani 1 1 d . U . . .
H14 H 0.6809 0.4654 0.0252 0.099 Uiso 1 1 calc R . . . .
C15 C 0.5840(15) 0.4343(10) 0.0632(8) 0.090(6) Uani 1 1 d . U . . .
H15 H 0.5701 0.4120 0.0296 0.108 Uiso 1 1 calc R . . . .
C16 C 0.5380(14) 0.4329(9) 0.1148(8) 0.081(5) Uani 1 1 d . U . . .
C17 C 0.4635(17) 0.3965(12) 0.1167(11) 0.117(7) Uani 1 1 d D U . . .
H17A H 0.4458 0.3926 0.1589 0.140 Uiso 1 1 calc R . . . .
H17B H 0.4757 0.3599 0.1008 0.140 Uiso 1 1 calc R . . . .
C21 C 0.4904(8) 0.6741(5) 0.3005(5) 0.035(2) Uani 1 1 d . U . . .
C22 C 0.4133(9) 0.6588(6) 0.3004(6) 0.049(3) Uani 1 1 d . U . . .
H22 H 0.4000 0.6243 0.3164 0.058 Uiso 1 1 calc R . . . .
C23 C 0.3531(11) 0.6921(7) 0.2776(7) 0.060(3) Uani 1 1 d . U . . .
H23 H 0.2997 0.6805 0.2771 0.072 Uiso 1 1 calc R . . . .
C24 C 0.3741(13) 0.7427(7) 0.2555(8) 0.068(4) Uani 1 1 d . U . . .
H24 H 0.3344 0.7662 0.2398 0.082 Uiso 1 1 calc R . . . .
C25 C 0.4500(14) 0.7586(8) 0.2561(10) 0.080(5) Uani 1 1 d . U . . .
H25 H 0.4627 0.7929 0.2395 0.096 Uiso 1 1 calc R . . . .
C26 C 0.5110(12) 0.7265(7) 0.2804(9) 0.068(4) Uani 1 1 d . U . . .
C27 C 0.5962(17) 0.7460(10) 0.2878(15) 0.109(7) Uani 1 1 d . U . . .
H27A H 0.5963 0.7858 0.2933 0.131 Uiso 1 1 calc R . . . .
H27B H 0.6198 0.7296 0.3249 0.131 Uiso 1 1 calc R . . . .
C28 C 0.640(2) 0.7335(15) 0.2411(18) 0.145(11) Uani 1 1 d . U . . .
H28A H 0.6204 0.7529 0.2052 0.218 Uiso 1 1 calc GR . . . .
H28B H 0.6371 0.6944 0.2338 0.218 Uiso 1 1 calc GR . . . .
H28C H 0.6948 0.7439 0.2497 0.218 Uiso 1 1 calc GR . . . .
C31 C 0.7589(7) 0.4938(5) 0.3047(5) 0.033(2) Uani 1 1 d . . . . .
C32 C 0.7502(8) 0.5496(5) 0.3096(5) 0.041(3) Uani 1 1 d . . . . .
H32 H 0.7241 0.5648 0.3433 0.049 Uiso 1 1 calc R . . . .
C33 C 0.7801(10) 0.5831(6) 0.2651(7) 0.053(3) Uani 1 1 d . . . . .
H33 H 0.7722 0.6211 0.2676 0.064 Uiso 1 1 calc R . . . .
C34 C 0.8214(11) 0.5616(7) 0.2168(7) 0.061(4) Uani 1 1 d . . . . .
H34 H 0.8443 0.5849 0.1878 0.073 Uiso 1 1 calc R . . . .
C35 C 0.8286(12) 0.5065(7) 0.2117(8) 0.068(5) Uani 1 1 d . . . . .
H35 H 0.8553 0.4915 0.1782 0.081 Uiso 1 1 calc R . . . .
C36 C 0.7970(9) 0.4719(6) 0.2554(6) 0.044(3) Uani 1 1 d . . . . .
C37 C 0.8054(12) 0.4078(6) 0.2451(8) 0.064(5) Uani 1 1 d . . . . .
H37A H 0.8495 0.4007 0.2174 0.076 Uiso 1 1 calc R . . . .
H37B H 0.8182 0.3900 0.2843 0.076 Uiso 1 1 calc R . . . .
C38 C 0.7293(16) 0.3829(8) 0.2182(11) 0.092(7) Uani 1 1 d . . . . .
H38A H 0.7183 0.3988 0.1783 0.137 Uiso 1 1 calc GR . . . .
H38B H 0.6853 0.3905 0.2451 0.137 Uiso 1 1 calc GR . . . .
H38C H 0.7360 0.3436 0.2142 0.137 Uiso 1 1 calc GR . . . .
C41 C 0.9321(8) 0.4757(5) 0.5569(6) 0.039(3) Uani 1 1 d . . . . .
C42 C 0.9505(8) 0.4272(5) 0.5252(7) 0.043(3) Uani 1 1 d . . . . .
H42 H 0.9189 0.4151 0.4919 0.052 Uiso 1 1 calc R . . . .
C43 C 1.0166(9) 0.3982(7) 0.5450(9) 0.062(4) Uani 1 1 d . . . . .
H43 H 1.0309 0.3664 0.5237 0.074 Uiso 1 1 calc R . . . .
C44 C 1.0609(9) 0.4136(7) 0.5929(10) 0.068(5) Uani 1 1 d . . . . .
H44 H 1.1043 0.3920 0.6064 0.081 Uiso 1 1 calc R . . . .
C45 C 1.0425(9) 0.4615(7) 0.6227(8) 0.058(4) Uani 1 1 d . . . . .
H45 H 1.0743 0.4717 0.6567 0.069 Uiso 1 1 calc R . . . .
C46 C 0.9796(10) 0.4957(7) 0.6054(7) 0.055(4) Uani 1 1 d . . . . .
C47 C 0.9611(12) 0.5478(9) 0.6357(10) 0.080(6) Uani 1 1 d D U . . .
H47A H 0.9066 0.5442 0.6507 0.095 Uiso 1 1 calc R . . . .
H47B H 0.9591 0.5756 0.6034 0.095 Uiso 1 1 calc R . . . .
C51 C 0.7099(7) 0.5411(5) 0.7360(5) 0.037(3) Uani 1 1 d . . . . .
C52 C 0.6874(9) 0.5947(6) 0.7228(6) 0.047(3) Uani 1 1 d . . . . .
H52 H 0.6549 0.6024 0.6884 0.056 Uiso 1 1 calc R . . . .
C53 C 0.7137(11) 0.6367(6) 0.7614(8) 0.060(4) Uani 1 1 d . . . . .
H53 H 0.7022 0.6732 0.7505 0.072 Uiso 1 1 calc R . . . .
C54 C 0.7556(14) 0.6267(8) 0.8144(9) 0.080(6) Uani 1 1 d . . . . .
H54 H 0.7676 0.6549 0.8424 0.097 Uiso 1 1 calc R . . . .
C55 C 0.7793(17) 0.5735(8) 0.8249(10) 0.099(9) Uani 1 1 d . . . . .
H55 H 0.8142 0.5669 0.8582 0.119 Uiso 1 1 calc R . . . .
C56 C 0.7550(13) 0.5286(8) 0.7895(8) 0.073(6) Uani 1 1 d . . . . .
C57 C 0.774(2) 0.4718(9) 0.8092(13) 0.139(15) Uani 1 1 d D U . . .
H57A H 0.7288 0.4474 0.8013 0.166 Uiso 1 1 calc R . . . .
H57B H 0.7879 0.4706 0.8529 0.166 Uiso 1 1 calc R . . . .
C61 C 0.7871(7) 0.6688(5) 0.5155(6) 0.034(2) Uani 1 1 d . . . . .
C62 C 0.7961(8) 0.6506(5) 0.5751(6) 0.043(3) Uani 1 1 d . . . . .
H62 H 0.7668 0.6203 0.5886 0.052 Uiso 1 1 calc R . . . .
C63 C 0.8483(11) 0.6770(7) 0.6148(8) 0.066(5) Uani 1 1 d . . . . .
H63 H 0.8557 0.6639 0.6549 0.079 Uiso 1 1 calc R . . . .
C64 C 0.8890(9) 0.7219(7) 0.5961(9) 0.064(5) Uani 1 1 d . . . . .
H64 H 0.9228 0.7409 0.6236 0.077 Uiso 1 1 calc R . . . .
C65 C 0.8802(11) 0.7391(7) 0.5374(10) 0.072(5) Uani 1 1 d . . . . .
H65 H 0.9098 0.7695 0.5245 0.086 Uiso 1 1 calc R . . . .
C66 C 0.8286(10) 0.7132(6) 0.4950(7) 0.055(4) Uani 1 1 d . . . . .
C67 C 0.8206(17) 0.7327(10) 0.4285(10) 0.100(8) Uani 1 1 d D U . . .
H67A H 0.7649 0.7438 0.4225 0.120 Uiso 1 1 calc R . . . .
H67B H 0.8281 0.7001 0.4030 0.120 Uiso 1 1 calc R . . . .
C71 C 0.5166(8) 0.8020(5) 0.4488(6) 0.037(3) Uani 1 1 d . . . . .
C72 C 0.4650(11) 0.8116(7) 0.4017(8) 0.062(4) Uani 1 1 d . . . . .
H72 H 0.4245 0.7861 0.3927 0.074 Uiso 1 1 calc R . . . .
C73 C 0.4713(13) 0.8592(8) 0.3663(9) 0.073(5) Uani 1 1 d . . . . .
H73 H 0.4335 0.8661 0.3349 0.088 Uiso 1 1 calc R . . . .
C74 C 0.5313(12) 0.8956(7) 0.3768(8) 0.068(5) Uani 1 1 d . . . . .
H74 H 0.5365 0.9267 0.3519 0.081 Uiso 1 1 calc R . . . .
C75 C 0.5835(11) 0.8865(7) 0.4236(10) 0.070(5) Uani 1 1 d . . . . .
H75 H 0.6235 0.9126 0.4316 0.084 Uiso 1 1 calc R . . . .
C76 C 0.5805(10) 0.8389(6) 0.4613(7) 0.051(3) Uani 1 1 d . . . . .
C77 C 0.6392(13) 0.8259(9) 0.5148(12) 0.095(8) Uani 1 1 d . . . . .
H77A H 0.6695 0.7931 0.5039 0.114 Uiso 1 1 calc R . . . .
H77B H 0.6078 0.8167 0.5507 0.114 Uiso 1 1 calc R . . . .
C78 C 0.701(2) 0.8719(10) 0.534(2) 0.156(18) Uani 1 1 d . . . . .
H78A H 0.7270 0.8854 0.4979 0.235 Uiso 1 1 calc GR . . . .
H78B H 0.7399 0.8568 0.5623 0.235 Uiso 1 1 calc GR . . . .
H78C H 0.6725 0.9017 0.5534 0.235 Uiso 1 1 calc GR . . . .
C81 C 0.2230(7) 0.6674(5) 0.4834(6) 0.038(3) Uani 1 1 d . . . . .
C82 C 0.2359(9) 0.6657(6) 0.5467(6) 0.047(3) Uani 1 1 d . . . . .
H82 H 0.2828 0.6493 0.5622 0.057 Uiso 1 1 calc R . . . .
C83 C 0.1826(13) 0.6869(7) 0.5871(8) 0.070(5) Uani 1 1 d . . . . .
H83 H 0.1926 0.6866 0.6295 0.084 Uiso 1 1 calc R . . . .
C84 C 0.1121(13) 0.7091(8) 0.5614(12) 0.087(7) Uani 1 1 d . . . . .
H84 H 0.0714 0.7207 0.5874 0.104 Uiso 1 1 calc R . . . .
C85 C 0.1019(11) 0.7139(7) 0.5021(11) 0.073(5) Uani 1 1 d . . . . .
H85 H 0.0565 0.7327 0.4874 0.088 Uiso 1 1 calc R . . . .
C86 C 0.1544(9) 0.6929(6) 0.4599(8) 0.054(4) Uani 1 1 d . . . . .
C87 C 0.1382(14) 0.6962(10) 0.3907(12) 0.105(9) Uani 1 1 d . . . . .
H87A H 0.1605 0.6633 0.3718 0.125 Uiso 1 1 calc R . . . .
H87B H 0.0803 0.6951 0.3836 0.125 Uiso 1 1 calc R . . . .
C88 C 0.168(3) 0.7415(14) 0.361(2) 0.20(3) Uani 1 1 d . . . . .
H88A H 0.1747 0.7328 0.3178 0.304 Uiso 1 1 calc GR . . . .
H88B H 0.2190 0.7516 0.3788 0.304 Uiso 1 1 calc GR . . . .
H88C H 0.1309 0.7718 0.3643 0.304 Uiso 1 1 calc GR . . . .
C112 C 0.0366(10) 0.8516(7) 0.5841(7) 0.056(4) Uiso 1 1 d D . . . .
C110 C -0.1139(13) 0.8949(9) 0.6116(10) 0.079(5) Uiso 1 1 d D . . . .
C115 C 0.2526(17) 0.8350(11) 0.6053(12) 0.101(7) Uiso 1 1 d D . . . .
C111 C -0.0228(15) 0.8748(16) 0.6399(16) 0.158(14) Uiso 1 1 d D . . . .
C113 C 0.135(2) 0.849(4) 0.561(4) 0.42(6) Uiso 1 1 d D . . . .
C114 C 0.229(3) 0.844(3) 0.5287(18) 0.27(3) Uiso 1 1 d D . . . .
C48 C 1.009(3) 0.5715(19) 0.687(2) 0.22(2) Uani 1 1 d D U . . .
H48A H 1.0092 0.5467 0.7213 0.326 Uiso 1 1 calc . . . . .
H48B H 0.9868 0.6064 0.6985 0.326 Uiso 1 1 calc . . . . .
H48C H 1.0637 0.5769 0.6735 0.326 Uiso 1 1 calc . . . . .
C68 C 0.872(3) 0.7783(17) 0.400(2) 0.24(2) Uani 1 1 d D U . . .
H68A H 0.8828 0.7689 0.3579 0.357 Uiso 1 1 calc GR . . . .
H68B H 0.9212 0.7820 0.4231 0.357 Uiso 1 1 calc GR . . . .
H68C H 0.8425 0.8126 0.4010 0.357 Uiso 1 1 calc GR . . . .
C58 C 0.846(3) 0.4548(15) 0.771(2) 0.22(2) Uani 1 1 d D U . . .
H58A H 0.8423 0.4724 0.7311 0.327 Uiso 1 1 calc GR . . . .
H58B H 0.8458 0.4154 0.7655 0.327 Uiso 1 1 calc GR . . . .
H58C H 0.8949 0.4659 0.7916 0.327 Uiso 1 1 calc GR . . . .
C8 C 0.5796(16) 0.2377(10) 0.2835(13) 0.112(7) Uani 1 1 d D U . . .
H8A H 0.5803 0.2109 0.2501 0.135 Uiso 1 1 calc R . . . .
H8B H 0.5977 0.2728 0.2672 0.135 Uiso 1 1 calc R . . . .
C18 C 0.397(2) 0.4235(19) 0.077(2) 0.189(16) Uani 1 1 d D U . . .
H18A H 0.3565 0.3965 0.0666 0.283 Uiso 1 1 calc . . . . .
H18B H 0.4197 0.4378 0.0397 0.283 Uiso 1 1 calc . . . . .
H18C H 0.3730 0.4533 0.0996 0.283 Uiso 1 1 calc . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
_geom_angle_publ_flag
Au3 Au1 Au12 60.622(19) . 3_666 ?
Au3 Au1 Au13 106.85(2) . 3_666 ?
Au3 Au1 Ag12 60.622(19) . 3_666 ?
Au3 Au1 Ag13 106.85(2) . 3_666 ?
Au6 Au1 Au3 109.71(2) 3_666 . ?
Au6 Au1 Au9 109.55(2) 3_666 3_666 ?
Au6 Au1 Au12 61.063(19) 3_666 3_666 ?
Au6 Au1 Au13 61.867(19) 3_666 3_666 ?
Au6 Au1 Ag9 109.55(2) 3_666 3_666 ?
Au6 Au1 Ag12 61.063(19) 3_666 3_666 ?
Au6 Au1 Ag13 61.867(19) 3_666 3_666 ?
Au9 Au1 Au3 57.214(18) 3_666 . ?
Au9 Au1 Au12 106.57(2) 3_666 3_666 ?
Au9 Au1 Au13 60.174(19) 3_666 3_666 ?
Au9 Au1 Ag12 106.57(2) 3_666 3_666 ?
Au9 Au1 Ag13 60.174(19) 3_666 3_666 ?
Au11 Au1 Au3 58.267(15) . . ?
Au11 Au1 Au6 59.222(14) . 3_666 ?
Au11 Au1 Au9 58.408(14) . 3_666 ?
Au11 Au1 Au12 57.842(14) . 3_666 ?
Au11 Au1 Au13 58.985(15) . 3_666 ?
Au11 Au1 Ag6 59.222(14) . 3_666 ?
Au11 Au1 Ag9 58.408(14) . 3_666 ?
Au11 Au1 Ag12 57.842(14) . 3_666 ?
Au11 Au1 Ag13 58.985(15) . 3_666 ?
Au13 Au1 Au12 109.40(2) 3_666 3_666 ?
Au13 Au1 Ag12 109.40(2) 3_666 3_666 ?
Ag6 Au1 Au3 109.71(2) 3_666 . ?
Ag6 Au1 Au6 0.0 3_666 3_666 ?
Ag6 Au1 Au9 109.55(2) 3_666 3_666 ?
Ag6 Au1 Au12 61.063(19) 3_666 3_666 ?
Ag6 Au1 Au13 61.867(19) 3_666 3_666 ?
Ag6 Au1 Ag9 109.55(2) 3_666 3_666 ?
Ag6 Au1 Ag12 61.063(19) 3_666 3_666 ?
Ag6 Au1 Ag13 61.867(19) 3_666 3_666 ?
Ag9 Au1 Au3 57.214(18) 3_666 . ?
Ag9 Au1 Au9 0.0 3_666 3_666 ?
Ag9 Au1 Au12 106.57(2) 3_666 3_666 ?
Ag9 Au1 Au13 60.174(19) 3_666 3_666 ?
Ag9 Au1 Ag12 106.57(2) 3_666 3_666 ?
Ag9 Au1 Ag13 60.174(19) 3_666 3_666 ?
Ag12 Au1 Au12 0.0 3_666 3_666 ?
Ag13 Au1 Au12 109.40(2) 3_666 3_666 ?
Ag13 Au1 Au13 0.0 3_666 3_666 ?
Ag13 Au1 Ag12 109.40(2) 3_666 3_666 ?
S1 Au1 Au3 88.78(7) . . ?
S1 Au1 Au6 148.68(7) . 3_666 ?
S1 Au1 Au9 101.69(7) . 3_666 ?
S1 Au1 Au11 146.74(7) . . ?
S1 Au1 Au12 112.22(8) . 3_666 ?
S1 Au1 Au13 137.98(8) . 3_666 ?
S1 Au1 Ag6 148.68(7) . 3_666 ?
S1 Au1 Ag9 101.69(7) . 3_666 ?
S1 Au1 Ag12 112.22(8) . 3_666 ?
S1 Au1 Ag13 137.98(8) . 3_666 ?
Au3 Au2 Au1 53.698(15) . . ?
Au9 Au2 Au1 53.706(15) 3_666 . ?
Au9 Au2 Au3 53.416(16) 3_666 . ?
Ag9 Au2 Au1 53.706(15) 3_666 . ?
Ag9 Au2 Au3 53.416(16) 3_666 . ?
Ag9 Au2 Au9 0.0 3_666 3_666 ?
S1 Au2 Au1 46.58(7) . . ?
S1 Au2 Au3 86.51(7) . . ?
S1 Au2 Au9 99.27(7) . 3_666 ?
S1 Au2 Ag9 99.27(7) . 3_666 ?
S1 Au2 S2 174.94(11) . . ?
S2 Au2 Au1 136.30(8) . . ?
S2 Au2 Au3 98.42(8) . . ?
S2 Au2 Au9 82.92(8) . 3_666 ?
S2 Au2 Ag9 82.92(8) . 3_666 ?
Au1 Au3 Au6 108.75(2) . . ?
Au1 Au3 Au12 60.791(18) . 3_666 ?
Au1 Au3 Au13 106.33(2) . . ?
Au1 Au3 Ag12 60.791(18) . 3_666 ?
Au6 Au3 Au12 104.98(2) . 3_666 ?
Au6 Au3 Au13 59.120(18) . . ?
Au6 Au3 Ag12 104.98(2) . 3_666 ?
Au9 Au3 Au1 61.394(19) 3_666 . ?
Au9 Au3 Au6 62.165(18) 3_666 . ?
Au9 Au3 Au12 110.03(2) 3_666 3_666 ?
Au9 Au3 Au13 109.74(2) 3_666 . ?
Au9 Au3 Ag12 110.03(2) 3_666 3_666 ?
Au11 Au3 Au1 58.300(14) . . ?
Au11 Au3 Au6 57.499(14) . . ?
Au11 Au3 Au9 59.913(16) . 3_666 ?
Au11 Au3 Au12 57.912(16) . 3_666 ?
Au11 Au3 Au13 57.775(16) . . ?
Au11 Au3 Ag9 59.913(16) . 3_666 ?
Au11 Au3 Ag12 57.912(16) . 3_666 ?
Au12 Au3 Au13 56.583(19) 3_666 . ?
Ag9 Au3 Au1 61.394(19) 3_666 . ?
Ag9 Au3 Au6 62.165(18) 3_666 . ?
Ag9 Au3 Au9 0.0 3_666 3_666 ?
Ag9 Au3 Au12 110.03(2) 3_666 3_666 ?
Ag9 Au3 Au13 109.74(2) 3_666 . ?
Ag9 Au3 Ag12 110.03(2) 3_666 3_666 ?
Ag12 Au3 Au12 0.0 3_666 3_666 ?
Ag12 Au3 Au13 56.583(19) 3_666 . ?
S4 Au3 Au1 110.46(7) . . ?
S4 Au3 Au6 140.37(7) . . ?
S4 Au3 Au9 146.59(7) . 3_666 ?
S4 Au3 Au11 147.04(7) . . ?
S4 Au3 Au12 89.25(6) . 3_666 ?
S4 Au3 Au13 103.64(7) . . ?
S4 Au3 Ag9 146.59(7) . 3_666 ?
S4 Au3 Ag12 89.25(6) . 3_666 ?
Au3 Au4 Au6 55.594(15) . . ?
Au3 Au4 Au9 52.945(16) . 3_666 ?
Au3 Au4 Ag9 52.945(16) . 3_666 ?
Au9 Au4 Au6 55.434(15) 3_666 . ?
Ag9 Au4 Au6 55.434(15) 3_666 . ?
Ag9 Au4 Au9 0.0 3_666 3_666 ?
S2 Au4 Au3 98.85(8) . . ?
S2 Au4 Au6 137.23(8) . . ?
S2 Au4 Au9 81.85(8) . 3_666 ?
S2 Au4 Ag9 81.85(8) . 3_666 ?
S2 Au4 S3 170.02(10) . . ?
S3 Au4 Au3 91.02(7) . . ?
S3 Au4 Au6 48.88(7) . . ?
S3 Au4 Au9 103.19(7) . 3_666 ?
S3 Au4 Ag9 103.19(7) . 3_666 ?
Au12 Au5 Au3 55.929(17) 3_666 . ?
Au12 Au5 Au13 54.354(18) 3_666 . ?
Au13 Au5 Au3 56.038(16) . . ?
Ag12 Au5 Au3 55.929(17) 3_666 . ?
Ag12 Au5 Au12 0.0 3_666 3_666 ?
Ag12 Au5 Au13 54.354(18) 3_666 . ?
S4 Au5 Au3 47.56(7) . . ?
S4 Au5 Au12 89.38(7) . 3_666 ?
S4 Au5 Au13 102.55(7) . . ?
S4 Au5 Ag12 89.38(7) . 3_666 ?
S5 Au5 Au3 134.47(8) . . ?
S5 Au5 Au12 96.26(8) . 3_666 ?
S5 Au5 Au13 78.59(8) . . ?
S5 Au5 Ag12 96.26(8) . 3_666 ?
S5 Au5 S4 173.65(11) . . ?
Au1 Au6 Au3 110.22(2) 3_666 . ?
Au1 Au6 Au9 109.93(2) 3_666 3_666 ?
Au1 Au6 Au12 62.467(19) 3_666 . ?
Au1 Au6 Au13 61.119(19) 3_666 . ?
Au1 Au6 Ag9 109.93(2) 3_666 3_666 ?
Au3 Au6 Au9 56.343(18) . 3_666 ?
Au3 Au6 Ag9 56.343(18) . 3_666 ?
Au11 Au6 Au1 59.853(14) . 3_666 ?
Au11 Au6 Au3 58.056(14) . . ?
Au11 Au6 Au9 57.967(14) . 3_666 ?
Au11 Au6 Au12 58.502(14) . . ?
Au11 Au6 Au13 58.909(15) . . ?
Au11 Au6 Ag1 59.853(14) . 3_666 ?
Au11 Au6 Ag9 57.967(14) . 3_666 ?
Au12 Au6 Au3 105.79(2) . . ?
Au12 Au6 Au9 59.700(18) . 3_666 ?
Au12 Au6 Au13 109.90(2) . . ?
Au12 Au6 Ag9 59.700(18) . 3_666 ?
Au13 Au6 Au3 61.735(18) . . ?
Au13 Au6 Au9 107.18(2) . 3_666 ?
Au13 Au6 Ag9 107.18(2) . 3_666 ?
Ag1 Au6 Au1 0.0 3_666 3_666 ?
Ag1 Au6 Au3 110.22(2) 3_666 . ?
Ag1 Au6 Au9 109.93(2) 3_666 3_666 ?
Ag1 Au6 Au12 62.467(19) 3_666 . ?
Ag1 Au6 Au13 61.119(19) 3_666 . ?
Ag1 Au6 Ag9 109.93(2) 3_666 3_666 ?
Ag9 Au6 Au9 0.0 3_666 3_666 ?
S3 Au6 Au1 144.43(7) . 3_666 ?
S3 Au6 Au3 92.12(7) . . ?
S3 Au6 Au9 105.46(7) . 3_666 ?
S3 Au6 Au11 150.09(7) . . ?
S3 Au6 Au12 138.66(7) . . ?
S3 Au6 Au13 111.40(7) . . ?
S3 Au6 Ag1 144.43(7) . 3_666 ?
S3 Au6 Ag9 105.46(7) . 3_666 ?
Au1 Au7 Au8 59.776(15) 3_666 . ?
Au1 Au7 Au13 54.519(17) 3_666 . ?
Au6 Au7 Au1 54.985(15) . 3_666 ?
Au6 Au7 Au8 59.333(15) . . ?
Au6 Au7 Au13 55.687(16) . . ?
Au6 Au7 Ag1 54.985(15) . 3_666 ?
Au13 Au7 Au8 105.002(18) . . ?
Ag1 Au7 Au1 0.0 3_666 3_666 ?
Ag1 Au7 Au8 59.776(15) 3_666 . ?
Ag1 Au7 Au13 54.519(17) 3_666 . ?
S7 Au7 Au1 102.52(7) . 3_666 ?
S7 Au7 Au6 86.30(7) . . ?
S7 Au7 Au8 145.63(7) . . ?
S7 Au7 Au13 48.40(7) . . ?
S7 Au7 Ag1 102.52(7) . 3_666 ?
S7 Au7 S8 171.33(10) . . ?
S8 Au7 Au1 82.94(8) . 3_666 ?
S8 Au7 Au6 102.36(8) . . ?
S8 Au7 Au8 43.03(8) . . ?
S8 Au7 Au13 137.45(8) . . ?
S8 Au7 Ag1 82.94(8) . 3_666 ?
Au1 Au8 Au7 55.920(15) 3_666 . ?
Au1 Au8 Au12 55.243(15) 3_666 . ?
Au6 Au8 Au1 52.219(14) . 3_666 ?
Au6 Au8 Au7 54.590(14) . . ?
Au6 Au8 Au12 55.007(16) . . ?
Au6 Au8 Ag1 52.219(14) . 3_666 ?
Au12 Au8 Au7 101.036(18) . . ?
Ag1 Au8 Au1 0.0 3_666 3_666 ?
Ag1 Au8 Au7 55.920(15) 3_666 . ?
Ag1 Au8 Au12 55.243(15) 3_666 . ?
S8 Au8 Au1 80.10(7) . 3_666 ?
S8 Au8 Au6 97.87(8) . . ?
S8 Au8 Au7 43.29(8) . . ?
S8 Au8 Au12 135.30(7) . . ?
S8 Au8 Ag1 80.10(7) . 3_666 ?
S8 Au8 S9 170.89(11) . . ?
S9 Au8 Au1 103.89(7) . 3_666 ?
S9 Au8 Au6 90.97(8) . . ?
S9 Au8 Au7 145.52(8) . . ?
S9 Au8 Au12 49.64(7) . . ?
S9 Au8 Ag1 103.89(7) . 3_666 ?
Au1 Au9 Au6 108.24(2) 3_666 3_666 ?
Au1 Au9 Au12 106.60(2) 3_666 3_666 ?
Au1 Au9 Au13 60.087(19) 3_666 . ?
Au1 Au9 Ag6 108.24(2) 3_666 3_666 ?
Au1 Au9 Ag12 106.60(2) 3_666 3_666 ?
Au3 Au9 Au1 61.392(19) 3_666 3_666 ?
Au3 Au9 Au6 61.492(19) 3_666 3_666 ?
Au3 Au9 Au12 110.03(2) 3_666 3_666 ?
Au3 Au9 Au13 110.16(2) 3_666 . ?
Au3 Au9 Ag1 61.392(19) 3_666 3_666 ?
Au3 Au9 Ag6 61.492(19) 3_666 3_666 ?
Au3 Au9 Ag12 110.03(2) 3_666 3_666 ?
Au11 Au9 Au1 58.234(13) . 3_666 ?
Au11 Au9 Au3 59.693(15) . 3_666 ?
Au11 Au9 Au6 57.215(13) . 3_666 ?
Au11 Au9 Au12 58.289(15) . 3_666 ?
Au11 Au9 Au13 58.897(15) . . ?
Au11 Au9 Ag1 58.234(13) . 3_666 ?
Au11 Au9 Ag3 59.693(15) . 3_666 ?
Au11 Au9 Ag6 57.215(13) . 3_666 ?
Au11 Au9 Ag12 58.289(15) . 3_666 ?
Au12 Au9 Au6 59.756(19) 3_666 3_666 ?
Au12 Au9 Ag6 59.756(19) 3_666 3_666 ?
Au13 Au9 Au6 106.41(2) . 3_666 ?
Au13 Au9 Au12 57.97(2) . 3_666 ?
Au13 Au9 Ag6 106.41(2) . 3_666 ?
Au13 Au9 Ag12 57.97(2) . 3_666 ?
Ag1 Au9 Au1 0.0 3_666 3_666 ?
Ag1 Au9 Au6 108.24(2) 3_666 3_666 ?
Ag1 Au9 Au12 106.60(2) 3_666 3_666 ?
Ag1 Au9 Au13 60.087(19) 3_666 . ?
Ag1 Au9 Ag6 108.24(2) 3_666 3_666 ?
Ag1 Au9 Ag12 106.60(2) 3_666 3_666 ?
Ag3 Au9 Au1 61.392(19) 3_666 3_666 ?
Ag3 Au9 Au3 0.0 3_666 3_666 ?
Ag3 Au9 Au6 61.492(19) 3_666 3_666 ?
Ag3 Au9 Au12 110.03(2) 3_666 3_666 ?
Ag3 Au9 Au13 110.16(2) 3_666 . ?
Ag3 Au9 Ag1 61.392(19) 3_666 3_666 ?
Ag3 Au9 Ag6 61.492(19) 3_666 3_666 ?
Ag3 Au9 Ag12 110.03(2) 3_666 3_666 ?
Ag6 Au9 Au6 0.0 3_666 3_666 ?
Ag12 Au9 Au6 59.756(19) 3_666 3_666 ?
Ag12 Au9 Au12 0.0 3_666 3_666 ?
Ag12 Au9 Ag6 59.756(19) 3_666 3_666 ?
S6 Au9 Au1 142.21(7) . 3_666 ?
S6 Au9 Au3 143.72(8) . 3_666 ?
S6 Au9 Au6 109.47(7) . 3_666 ?
S6 Au9 Au11 148.59(8) . . ?
S6 Au9 Au12 90.31(8) . 3_666 ?
S6 Au9 Au13 106.08(8) . . ?
S6 Au9 Ag1 142.21(7) . 3_666 ?
S6 Au9 Ag3 143.72(8) . 3_666 ?
S6 Au9 Ag6 109.47(7) . 3_666 ?
S6 Au9 Ag12 90.31(8) . 3_666 ?
Au12 Au10 Au9 57.208(17) 3_666 . ?
Au12 Au10 Au13 56.003(18) 3_666 . ?
Au13 Au10 Au9 56.545(17) . . ?
Ag12 Au10 Au9 57.208(17) 3_666 . ?
Ag12 Au10 Au12 0.0 3_666 3_666 ?
Ag12 Au10 Au13 56.003(18) 3_666 . ?
S5 Au10 Au9 137.55(7) . . ?
S5 Au10 Au12 97.95(8) . 3_666 ?
S5 Au10 Au13 81.16(7) . . ?
S5 Au10 Ag12 97.95(8) . 3_666 ?
S5 Au10 S6 170.27(10) . . ?
S6 Au10 Au9 50.67(7) . . ?
S6 Au10 Au12 91.50(7) . 3_666 ?
S6 Au10 Au13 106.25(7) . . ?
S6 Au10 Ag12 91.50(7) . 3_666 ?
Au1 Au11 Au1 180.0 3_666 . ?
Au3 Au11 Au1 116.567(16) . 3_666 ?
Au3 Au11 Au1 63.433(16) . . ?
Au3 Au11 Au1 63.435(16) 3_666 3_666 ?
Au3 Au11 Au1 116.566(16) 3_666 . ?
Au3 Au11 Au3 180.0 3_666 . ?
Au3 Au11 Ag1 63.435(16) 3_666 3_666 ?
Au3 Au11 Ag1 116.567(16) . 3_666 ?
Au6 Au11 Au1 60.924(15) 3_666 . ?
Au6 Au11 Au1 60.924(15) . 3_666 ?
Au6 Au11 Au1 119.077(15) 3_666 3_666 ?
Au6 Au11 Au1 119.075(15) . . ?
Au6 Au11 Au3 115.557(16) . 3_666 ?
Au6 Au11 Au3 64.445(16) . . ?
Au6 Au11 Au3 115.555(16) 3_666 . ?
Au6 Au11 Au3 64.444(16) 3_666 3_666 ?
Au6 Au11 Au6 180.0 . 3_666 ?
Au6 Au11 Ag1 60.924(15) . 3_666 ?
Au6 Au11 Ag1 119.077(15) 3_666 3_666 ?
Au6 Au11 Ag3 115.557(16) . 3_666 ?
Au6 Au11 Ag3 64.444(16) 3_666 3_666 ?
Au6 Au11 Ag6 180.0 . 3_666 ?
Ag1 Au11 Au1 0.0 3_666 3_666 ?
Ag1 Au11 Au1 180.0 3_666 . ?
Ag3 Au11 Au1 63.435(16) 3_666 3_666 ?
Ag3 Au11 Au1 116.566(16) 3_666 . ?
Ag3 Au11 Au3 180.0 3_666 . ?
Ag3 Au11 Au3 0.0 3_666 3_666 ?
Ag3 Au11 Ag1 63.435(16) 3_666 3_666 ?
Ag6 Au11 Au1 119.077(15) 3_666 3_666 ?
Ag6 Au11 Au1 60.924(15) 3_666 . ?
Ag6 Au11 Au3 64.444(16) 3_666 3_666 ?
Ag6 Au11 Au3 115.555(16) 3_666 . ?
Ag6 Au11 Au6 0.0 3_666 3_666 ?
Ag6 Au11 Ag1 119.077(15) 3_666 3_666 ?
Ag6 Au11 Ag3 64.444(16) 3_666 3_666 ?
Au1 Au12 Ag1 0.000(15) 3_666 3_666 ?
Au3 Au12 Au1 58.589(18) 3_666 3_666 ?
Au3 Au12 Ag1 58.589(18) 3_666 3_666 ?
Au3 Au12 Ag3 0.00(2) 3_666 3_666 ?
Au6 Au12 Au1 56.468(18) . 3_666 ?
Au6 Au12 Au3 104.37(2) . 3_666 ?
Au6 Au12 Ag1 56.468(18) . 3_666 ?
Au6 Au12 Ag3 104.37(2) . 3_666 ?
Au9 Au12 Au1 105.82(2) 3_666 3_666 ?
Au9 Au12 Au3 108.33(2) 3_666 3_666 ?
Au9 Au12 Au6 60.543(19) 3_666 . ?
Au9 Au12 Ag1 105.82(2) 3_666 3_666 ?
Au9 Au12 Ag3 108.33(2) 3_666 3_666 ?
Au11 Au12 Au1 57.329(15) . 3_666 ?
Au11 Au12 Au3 57.365(15) . 3_666 ?
Au11 Au12 Au6 57.389(15) . . ?
Au11 Au12 Au9 57.937(15) . 3_666 ?
Au11 Au12 Au13 59.806(17) . 3_666 ?
Au11 Au12 Ag1 57.329(15) . 3_666 ?
Au11 Au12 Ag3 57.365(15) . 3_666 ?
Au11 Au12 Ag9 57.937(15) . 3_666 ?
Au11 Au12 Ag13 59.806(17) . 3_666 ?
Au13 Au12 Au1 109.35(2) 3_666 3_666 ?
Au13 Au12 Au3 62.547(19) 3_666 3_666 ?
Au13 Au12 Au6 109.29(2) 3_666 . ?
Au13 Au12 Au9 60.79(2) 3_666 3_666 ?
Au13 Au12 Ag1 109.35(2) 3_666 3_666 ?
Au13 Au12 Ag3 62.547(19) 3_666 3_666 ?
Au13 Au12 Ag9 60.79(2) 3_666 3_666 ?
Ag3 Au12 Au1 58.589(18) 3_666 3_666 ?
Ag3 Au12 Ag1 58.589(18) 3_666 3_666 ?
Ag9 Au12 Au1 105.82(2) 3_666 3_666 ?
Ag9 Au12 Au3 108.33(2) 3_666 3_666 ?
Ag9 Au12 Au6 60.543(19) 3_666 . ?
Ag9 Au12 Au9 0.0 3_666 3_666 ?
Ag9 Au12 Ag1 105.82(2) 3_666 3_666 ?
Ag9 Au12 Ag3 108.33(2) 3_666 3_666 ?
Ag13 Au12 Au1 109.35(2) 3_666 3_666 ?
Ag13 Au12 Au3 62.547(19) 3_666 3_666 ?
Ag13 Au12 Au6 109.29(2) 3_666 . ?
Ag13 Au12 Au9 60.79(2) 3_666 3_666 ?
Ag13 Au12 Au13 0.0 3_666 3_666 ?
Ag13 Au12 Ag1 109.35(2) 3_666 3_666 ?
Ag13 Au12 Ag3 62.547(19) 3_666 3_666 ?
Ag13 Au12 Ag9 60.79(2) 3_666 3_666 ?
S9 Au12 Au1 106.55(7) . 3_666 ?
S9 Au12 Au3 139.79(7) . 3_666 ?
S9 Au12 Au6 92.91(8) . . ?
S9 Au12 Au9 111.79(7) . 3_666 ?
S9 Au12 Au11 150.23(8) . . ?
S9 Au12 Au13 143.97(8) . 3_666 ?
S9 Au12 Ag1 106.55(7) . 3_666 ?
S9 Au12 Ag3 139.79(7) . 3_666 ?
S9 Au12 Ag9 111.79(7) . 3_666 ?
S9 Au12 Ag13 143.97(8) . 3_666 ?
Au1 Au13 Au3 104.89(2) 3_666 . ?
Au1 Au13 Au6 57.015(18) 3_666 . ?
Au1 Au13 Au9 59.737(19) 3_666 . ?
Au6 Au13 Au3 59.145(18) . . ?
Au9 Au13 Au3 107.40(2) . . ?
Au9 Au13 Au6 105.35(2) . . ?
Au11 Au13 Au1 57.797(16) . 3_666 ?
Au11 Au13 Au3 56.612(15) . . ?
Au11 Au13 Au6 57.146(15) . . ?
Au11 Au13 Au9 57.886(16) . . ?
Au11 Au13 Au12 59.120(16) . 3_666 ?
Au11 Au13 Ag1 57.797(16) . 3_666 ?
Au11 Au13 Ag12 59.120(16) . 3_666 ?
Au12 Au13 Au1 108.93(3) 3_666 3_666 ?
Au12 Au13 Au3 60.871(19) 3_666 . ?
Au12 Au13 Au6 108.47(2) 3_666 . ?
Au12 Au13 Au9 61.235(19) 3_666 . ?
Au12 Au13 Ag1 108.93(3) 3_666 3_666 ?
Ag1 Au13 Au1 0.0 3_666 3_666 ?
Ag1 Au13 Au3 104.89(2) 3_666 . ?
Ag1 Au13 Au6 57.015(18) 3_666 . ?
Ag1 Au13 Au9 59.737(19) 3_666 . ?
Ag12 Au13 Au1 108.93(3) 3_666 3_666 ?
Ag12 Au13 Au3 60.871(19) 3_666 . ?
Ag12 Au13 Au6 108.47(2) 3_666 . ?
Ag12 Au13 Au9 61.235(19) 3_666 . ?
Ag12 Au13 Au12 0.0 3_666 3_666 ?
Ag12 Au13 Ag1 108.93(3) 3_666 3_666 ?
S7 Au13 Au1 102.80(7) . 3_666 ?
S7 Au13 Au3 106.11(7) . . ?
S7 Au13 Au6 84.32(7) . . ?
S7 Au13 Au9 145.29(7) . . ?
S7 Au13 Au11 141.46(7) . . ?
S7 Au13 Au12 147.83(7) . 3_666 ?
S7 Au13 Ag1 102.80(7) . 3_666 ?
S7 Au13 Ag12 147.83(7) . 3_666 ?
Au2 S1 Au1 89.84(10) . . ?
C1 S1 Au1 113.5(5) . . ?
C1 S1 Au2 104.6(4) . . ?
Au4 S2 Au2 96.00(11) . . ?
C11 S2 Au2 110.3(5) . . ?
C11 S2 Au4 108.3(5) . . ?
Au4 S3 Au6 85.85(9) . . ?
C21 S3 Au4 101.3(4) . . ?
C21 S3 Au6 107.0(4) . . ?
Au5 S4 Au3 87.88(9) . . ?
C31 S4 Au3 109.8(4) . . ?
C31 S4 Au5 102.5(4) . . ?
Au10 S5 Au5 96.90(12) . . ?
C41 S5 Au5 112.1(4) . . ?
C41 S5 Au10 102.7(4) . . ?
Au10 S6 Au9 82.64(9) . . ?
C51 S6 Au9 113.8(4) . . ?
C51 S6 Au10 100.8(4) . . ?
Au7 S7 Au13 87.43(10) . . ?
C61 S7 Au7 99.1(4) . . ?
C61 S7 Au13 115.9(4) . . ?
Au8 S8 Au7 93.68(11) . . ?
C71 S8 Au7 107.0(4) . . ?
C71 S8 Au8 108.8(4) . . ?
Au8 S9 Au12 85.11(10) . . ?
C81 S9 Au8 101.2(4) . . ?
C81 S9 Au12 108.9(4) . . ?
C2 C1 S1 121.3(9) . . ?
C2 C1 C6 120.3(14) . . ?
C6 C1 S1 118.3(14) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.5(14) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(19) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(17) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 117.1 . . ?
C4 C5 C6 125.7(18) . . ?
C6 C5 H5 117.1 . . ?
C1 C6 C8 122.6(16) . . ?
C5 C6 C1 115(2) . . ?
C5 C6 C8 122.6(17) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
C12 C11 S2 121.7(11) . . ?
C12 C11 C16 118.5(14) . . ?
C16 C11 S2 119.6(13) . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(16) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118(2) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.5(18) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(19) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C17 121.6(16) . . ?
C15 C16 C11 118(2) . . ?
C15 C16 C17 120.3(18) . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
C16 C17 C18 108(3) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
C22 C21 S3 121.3(9) . . ?
C22 C21 C26 119.8(13) . . ?
C26 C21 S3 118.8(12) . . ?
C21 C22 H22 118.9 . . ?
C21 C22 C23 122.1(14) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 H23 121.1 . . ?
C24 C23 C22 117.7(18) . . ?
C24 C23 H23 121.1 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(16) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.5(17) . . ?
C26 C25 H25 118.8 . . ?
C21 C26 C27 119.6(16) . . ?
C25 C26 C21 117.0(18) . . ?
C25 C26 C27 123.4(17) . . ?
C26 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 C26 113(3) . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C31 S4 121.3(9) . . ?
C36 C31 S4 118.8(9) . . ?
C36 C31 C32 119.9(12) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(13) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(14) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(14) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(15) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 119.6(13) . . ?
C31 C36 C37 122.6(12) . . ?
C35 C36 C37 117.8(13) . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 C36 111.9(14) . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C41 S5 120.1(10) . . ?
C46 C41 S5 117.3(11) . . ?
C46 C41 C42 122.5(13) . . ?
C41 C42 H42 121.3 . . ?
C43 C42 C41 117.4(13) . . ?
C43 C42 H42 121.3 . . ?
C42 C43 H43 118.7 . . ?
C44 C43 C42 122.5(15) . . ?
C44 C43 H43 118.7 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.1(14) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 118.1 . . ?
C44 C45 C46 123.8(15) . . ?
C46 C45 H45 118.1 . . ?
C41 C46 C47 121.3(15) . . ?
C45 C46 C41 114.5(14) . . ?
C45 C46 C47 124.2(15) . . ?
C46 C47 H47A 106.3 . . ?
C46 C47 H47B 106.3 . . ?
C46 C47 C48 124(2) . . ?
H47A C47 H47B 106.4 . . ?
C48 C47 H47A 106.3 . . ?
C48 C47 H47B 106.3 . . ?
C52 C51 S6 120.6(9) . . ?
C52 C51 C56 120.8(12) . . ?
C56 C51 S6 118.4(11) . . ?
C51 C52 H52 120.4 . . ?
C51 C52 C53 119.1(13) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 118.9 . . ?
C54 C53 C52 122.2(16) . . ?
C54 C53 H53 118.9 . . ?
C53 C54 H54 121.6 . . ?
C53 C54 C55 116.9(16) . . ?
C55 C54 H54 121.6 . . ?
C54 C55 H55 117.7 . . ?
C54 C55 C56 124.6(16) . . ?
C56 C55 H55 117.7 . . ?
C51 C56 C57 123.3(15) . . ?
C55 C56 C51 115.8(16) . . ?
C55 C56 C57 120.9(15) . . ?
C56 C57 H57A 110.7 . . ?
C56 C57 H57B 110.7 . . ?
C56 C57 C58 105(3) . . ?
H57A C57 H57B 108.8 . . ?
C58 C57 H57A 110.7 . . ?
C58 C57 H57B 110.7 . . ?
C62 C61 S7 119.5(10) . . ?
C66 C61 S7 119.4(11) . . ?
C66 C61 C62 121.1(12) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0(15) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.3(18) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 120.4 . . ?
C65 C64 C63 119.2(14) . . ?
C65 C64 H64 120.4 . . ?
C64 C65 H65 118.7 . . ?
C64 C65 C66 122.7(16) . . ?
C66 C65 H65 118.7 . . ?
C61 C66 C65 116.8(15) . . ?
C61 C66 C67 121.3(13) . . ?
C65 C66 C67 121.8(16) . . ?
C66 C67 H67A 106.2 . . ?
C66 C67 H67B 106.2 . . ?
C66 C67 C68 125(3) . . ?
H67A C67 H67B 106.4 . . ?
C68 C67 H67A 106.2 . . ?
C68 C67 H67B 106.2 . . ?
C72 C71 S8 122.4(11) . . ?
C72 C71 C76 120.4(12) . . ?
C76 C71 S8 117.1(10) . . ?
C71 C72 H72 119.7 . . ?
C71 C72 C73 120.7(16) . . ?
C73 C72 H72 119.7 . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.7(17) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 H74 120.4 . . ?
C75 C74 C73 119.2(16) . . ?
C75 C74 H74 120.4 . . ?
C74 C75 H75 118.6 . . ?
C74 C75 C76 122.7(16) . . ?
C76 C75 H75 118.6 . . ?
C71 C76 C75 116.1(14) . . ?
C71 C76 C77 118.9(14) . . ?
C75 C76 C77 125.0(15) . . ?
C76 C77 H77A 108.0 . . ?
C76 C77 H77B 108.0 . . ?
C76 C77 C78 117.3(19) . . ?
H77A C77 H77B 107.2 . . ?
C78 C77 H77A 108.0 . . ?
C78 C77 H77B 108.0 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C82 C81 S9 122.0(10) . . ?
C82 C81 C86 119.1(14) . . ?
C86 C81 S9 118.7(11) . . ?
C81 C82 H82 118.8 . . ?
C83 C82 C81 122.5(15) . . ?
C83 C82 H82 118.8 . . ?
C82 C83 H83 121.9 . . ?
C82 C83 C84 116.3(18) . . ?
C84 C83 H83 121.9 . . ?
C83 C84 H84 119.3 . . ?
C85 C84 C83 121.4(17) . . ?
C85 C84 H84 119.3 . . ?
C84 C85 H85 118.2 . . ?
C84 C85 C86 123.6(16) . . ?
C86 C85 H85 118.2 . . ?
C81 C86 C87 121.0(17) . . ?
C85 C86 C81 116.7(16) . . ?
C85 C86 C87 122.3(16) . . ?
C86 C87 H87A 108.1 . . ?
C86 C87 H87B 108.1 . . ?
H87A C87 H87B 107.3 . . ?
C88 C87 C86 117(3) . . ?
C88 C87 H87A 108.1 . . ?
C88 C87 H87B 108.1 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C111 C112 C113 143(4) . . ?
C112 C111 C110 112(2) . . ?
C112 C113 C114 173(7) . . ?
C115 C114 C113 79(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C6 C8 H8A 108.9 . . ?
C6 C8 H8B 108.9 . . ?
C7 C8 C6 113(3) . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au3 2.9232(8) . ?
Au1 Au6 2.8104(7) 3_666 ?
Au1 Au9 2.9233(7) 3_666 ?
Au1 Au11 2.7807(5) . ?
Au1 Au12 2.9897(8) 3_666 ?
Au1 Au13 2.9337(8) 3_666 ?
Au1 Ag6 2.8104(7) 3_666 ?
Au1 Ag9 2.9233(7) 3_666 ?
Au1 Ag12 2.9897(8) 3_666 ?
Au1 Ag13 2.9337(8) 3_666 ?
Au1 S1 2.428(3) . ?
Au2 Au3 3.1146(7) . ?
Au2 Au9 3.1138(7) 3_666 ?
Au2 Ag9 3.1138(7) 3_666 ?
Au2 S1 2.304(3) . ?
Au2 S2 2.306(3) . ?
Au3 Au6 2.9553(8) . ?
Au3 Au9 2.7993(8) 3_666 ?
Au3 Au11 2.7797(5) . ?
Au3 Au12 2.9848(8) 3_666 ?
Au3 Au13 3.0321(8) . ?
Au3 Ag9 2.7993(8) 3_666 ?
Au3 Ag12 2.9848(8) 3_666 ?
Au3 S4 2.423(3) . ?
Au4 Au6 3.2241(7) . ?
Au4 Au9 3.1692(7) 3_666 ?
Au4 Ag9 3.1692(7) 3_666 ?
Au4 S2 2.293(3) . ?
Au4 S3 2.296(3) . ?
Au5 Au12 3.0716(8) 3_666 ?
Au5 Au13 3.1698(8) . ?
Au5 Ag12 3.0716(8) 3_666 ?
Au5 S4 2.304(3) . ?
Au5 S5 2.301(3) . ?
Au6 Au1 2.8104(7) 3_666 ?
Au6 Au9 2.9740(7) 3_666 ?
Au6 Au11 2.7628(5) . ?
Au6 Au12 2.9506(8) . ?
Au6 Au13 2.9546(8) . ?
Au6 Ag1 2.8104(7) 3_666 ?
Au6 Ag9 2.9740(7) 3_666 ?
Au6 S3 2.435(3) . ?
Au7 Au1 3.0889(7) 3_666 ?
Au7 Au8 3.3606(7) . ?
Au7 Au13 3.3028(8) . ?
Au7 Ag1 3.0889(7) 3_666 ?
Au7 S7 2.304(3) . ?
Au7 S8 2.309(3) . ?
Au8 Au1 3.2225(7) 3_666 ?
Au8 Au12 3.2259(8) . ?
Au8 Ag1 3.2225(7) 3_666 ?
Au8 S8 2.298(3) . ?
Au8 S9 2.299(3) . ?
Au9 Au1 2.9234(7) 3_666 ?
Au9 Au3 2.7992(8) 3_666 ?
Au9 Au6 2.9739(7) 3_666 ?
Au9 Au11 2.7859(5) . ?
Au9 Au12 2.9489(8) 3_666 ?
Au9 Au13 2.9363(8) . ?
Au9 Ag1 2.9234(7) 3_666 ?
Au9 Ag3 2.7992(8) 3_666 ?
Au9 Ag6 2.9739(7) 3_666 ?
Au9 Ag12 2.9489(8) 3_666 ?
Au9 S6 2.448(3) . ?
Au10 Au12 3.0161(7) 3_666 ?
Au10 Au13 3.0581(7) . ?
Au10 Ag12 3.0161(7) 3_666 ?
Au10 S5 2.294(3) . ?
Au10 S6 2.304(3) . ?
Au11 Au1 2.7807(5) 3_666 ?
Au11 Au3 2.7797(5) 3_666 ?
Au11 Au6 2.7628(5) 3_666 ?
Au11 Ag1 2.7807(5) 3_666 ?
Au11 Ag3 2.7797(5) 3_666 ?
Au11 Ag6 2.7628(5) 3_666 ?
Au12 Au1 2.9896(8) 3_666 ?
Au12 Au3 2.9847(8) 3_666 ?
Au12 Au9 2.9489(8) 3_666 ?
Au12 Au13 2.8521(8) 3_666 ?
Au12 Ag1 2.9896(8) 3_666 ?
Au12 Ag3 2.9847(8) 3_666 ?
Au12 Ag9 2.9489(8) 3_666 ?
Au12 Ag13 2.8521(8) 3_666 ?
Au12 S9 2.467(3) . ?
Au13 Au1 2.9337(8) 3_666 ?
Au13 Au12 2.8520(8) 3_666 ?
Au13 Ag1 2.9337(8) 3_666 ?
Au13 Ag12 2.8520(8) 3_666 ?
Au13 S7 2.472(3) . ?
S1 C1 1.786(13) . ?
S2 C11 1.780(13) . ?
S3 C21 1.797(11) . ?
S4 C31 1.790(12) . ?
S5 C41 1.798(13) . ?
S6 C51 1.787(12) . ?
S7 C61 1.804(11) . ?
S8 C71 1.785(12) . ?
S9 C81 1.789(14) . ?
C1 C2 1.39(2) . ?
C1 C6 1.41(2) . ?
C2 H2 0.9400 . ?
C2 C3 1.39(2) . ?
C3 H3 0.9400 . ?
C3 C4 1.36(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.36(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.40(3) . ?
C6 C8 1.56(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C7 C8 1.534(19) . ?
C11 C12 1.38(2) . ?
C11 C16 1.42(2) . ?
C12 H12 0.9400 . ?
C12 C13 1.40(2) . ?
C13 H13 0.9400 . ?
C13 C14 1.33(3) . ?
C14 H14 0.9400 . ?
C14 C15 1.36(3) . ?
C15 H15 0.9400 . ?
C15 C16 1.38(3) . ?
C16 C17 1.54(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 C18 1.550(19) . ?
C21 C22 1.35(2) . ?
C21 C26 1.40(2) . ?
C22 H22 0.9400 . ?
C22 C23 1.38(2) . ?
C23 H23 0.9400 . ?
C23 C24 1.37(3) . ?
C24 H24 0.9400 . ?
C24 C25 1.33(3) . ?
C25 H25 0.9400 . ?
C25 C26 1.39(2) . ?
C26 C27 1.51(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 C28 1.30(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C31 C32 1.377(18) . ?
C31 C36 1.371(17) . ?
C32 H32 0.9400 . ?
C32 C33 1.37(2) . ?
C33 H33 0.9400 . ?
C33 C34 1.38(2) . ?
C34 H34 0.9400 . ?
C34 C35 1.36(2) . ?
C35 H35 0.9400 . ?
C35 C36 1.39(2) . ?
C36 C37 1.589(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 C38 1.52(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C41 C42 1.411(19) . ?
C41 C46 1.40(2) . ?
C42 H42 0.9400 . ?
C42 C43 1.38(2) . ?
C43 H43 0.9400 . ?
C43 C44 1.33(2) . ?
C44 H44 0.9400 . ?
C44 C45 1.38(3) . ?
C45 H45 0.9400 . ?
C45 C46 1.39(2) . ?
C46 C47 1.47(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 C48 1.483(17) . ?
C51 C52 1.39(2) . ?
C51 C56 1.415(19) . ?
C52 H52 0.9400 . ?
C52 C53 1.395(19) . ?
C53 H53 0.9400 . ?
C53 C54 1.37(2) . ?
C54 H54 0.9400 . ?
C54 C55 1.38(3) . ?
C55 H55 0.9400 . ?
C55 C56 1.40(2) . ?
C56 C57 1.49(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 C58 1.54(2) . ?
C61 C62 1.382(19) . ?
C61 C66 1.37(2) . ?
C62 H62 0.9400 . ?
C62 C63 1.380(19) . ?
C63 H63 0.9400 . ?
C63 C64 1.36(3) . ?
C64 H64 0.9400 . ?
C64 C65 1.36(3) . ?
C65 H65 0.9400 . ?
C65 C66 1.41(2) . ?
C66 C67 1.53(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 C68 1.542(18) . ?
C71 C72 1.35(2) . ?
C71 C76 1.42(2) . ?
C72 H72 0.9400 . ?
C72 C73 1.40(2) . ?
C73 H73 0.9400 . ?
C73 C74 1.36(3) . ?
C74 H74 0.9400 . ?
C74 C75 1.35(3) . ?
C75 H75 0.9400 . ?
C75 C76 1.43(2) . ?
C76 C77 1.55(3) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 C78 1.57(3) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C81 C82 1.397(19) . ?
C81 C86 1.398(19) . ?
C82 H82 0.9400 . ?
C82 C83 1.37(2) . ?
C83 H83 0.9400 . ?
C83 C84 1.41(3) . ?
C84 H84 0.9400 . ?
C84 C85 1.31(3) . ?
C85 H85 0.9400 . ?
C85 C86 1.39(3) . ?
C86 C87 1.54(3) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 C88 1.38(4) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C112 C111 1.69(2) . ?
C112 C113 1.74(3) . ?
C110 C111 1.71(2) . ?
C115 C114 1.72(3) . ?
C113 C114 1.75(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 S1 C1 C2 13.7(12) . . . . ?
Au1 S1 C1 C6 -165.1(13) . . . . ?
Au2 S1 C1 C2 -82.6(11) . . . . ?
Au2 S1 C1 C6 98.5(14) . . . . ?
Au2 S2 C11 C12 -99.2(13) . . . . ?
Au2 S2 C11 C16 85.6(15) . . . . ?
Au3 S4 C31 C32 35.8(11) . . . . ?
Au3 S4 C31 C36 -143.7(10) . . . . ?
Au4 S2 C11 C12 4.7(14) . . . . ?
Au4 S2 C11 C16 -170.5(14) . . . . ?
Au4 S3 C21 C22 47.9(11) . . . . ?
Au4 S3 C21 C26 -136.3(12) . . . . ?
Au5 S4 C31 C32 -56.5(11) . . . . ?
Au5 S4 C31 C36 124.0(10) . . . . ?
Au5 S5 C41 C42 2.7(13) . . . . ?
Au5 S5 C41 C46 178.0(10) . . . . ?
Au6 S3 C21 C22 -41.2(11) . . . . ?
Au6 S3 C21 C26 134.6(12) . . . . ?
Au7 S7 C61 C62 92.5(10) . . . . ?
Au7 S7 C61 C66 -87.8(12) . . . . ?
Au7 S8 C71 C72 109.2(13) . . . . ?
Au7 S8 C71 C76 -73.8(11) . . . . ?
Au8 S8 C71 C72 9.1(15) . . . . ?
Au8 S8 C71 C76 -173.8(10) . . . . ?
Au8 S9 C81 C82 -54.3(11) . . . . ?
Au8 S9 C81 C86 121.9(11) . . . . ?
Au9 S6 C51 C52 -13.2(13) . . . . ?
Au9 S6 C51 C56 163.0(13) . . . . ?
Au10 S5 C41 C42 105.7(11) . . . . ?
Au10 S5 C41 C46 -79.0(12) . . . . ?
Au10 S6 C51 C52 73.5(11) . . . . ?
Au10 S6 C51 C56 -110.4(14) . . . . ?
Au12 S9 C81 C82 34.3(12) . . . . ?
Au12 S9 C81 C86 -149.5(10) . . . . ?
Au13 S7 C61 C62 0.9(11) . . . . ?
Au13 S7 C61 C66 -179.4(10) . . . . ?
S1 C1 C2 C3 -176.7(11) . . . . ?
S1 C1 C6 C5 175.9(17) . . . . ?
S1 C1 C6 C8 0(3) . . . . ?
S2 C11 C12 C13 -171.0(15) . . . . ?
S2 C11 C16 C15 171.6(18) . . . . ?
S2 C11 C16 C17 -3(3) . . . . ?
S3 C21 C22 C23 179.6(12) . . . . ?
S3 C21 C26 C25 178.7(15) . . . . ?
S3 C21 C26 C27 -3(3) . . . . ?
S4 C31 C32 C33 -179.6(11) . . . . ?
S4 C31 C36 C35 -178.7(13) . . . . ?
S4 C31 C36 C37 3(2) . . . . ?
S5 C41 C42 C43 177.2(12) . . . . ?
S5 C41 C46 C45 -180.0(12) . . . . ?
S5 C41 C46 C47 2(2) . . . . ?
S6 C51 C52 C53 179.7(12) . . . . ?
S6 C51 C56 C55 179.6(18) . . . . ?
S6 C51 C56 C57 -2(3) . . . . ?
S7 C61 C62 C63 179.0(11) . . . . ?
S7 C61 C66 C65 -179.8(12) . . . . ?
S7 C61 C66 C67 -1(2) . . . . ?
S8 C71 C72 C73 173.9(15) . . . . ?
S8 C71 C76 C75 -174.2(13) . . . . ?
S8 C71 C76 C77 4(2) . . . . ?
S9 C81 C82 C83 177.8(13) . . . . ?
S9 C81 C86 C85 -177.9(13) . . . . ?
S9 C81 C86 C87 3(2) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C1 C6 C8 C7 73(4) . . . . ?
C2 C1 C6 C5 -3(3) . . . . ?
C2 C1 C6 C8 -178(2) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C3 C4 C5 C6 0(4) . . . . ?
C4 C5 C6 C1 2(4) . . . . ?
C4 C5 C6 C8 177(3) . . . . ?
C5 C6 C8 C7 -102(3) . . . . ?
C6 C1 C2 C3 2(2) . . . . ?
C11 C12 C13 C14 -4(3) . . . . ?
C11 C16 C17 C18 100(3) . . . . ?
C12 C11 C16 C15 -4(3) . . . . ?
C12 C11 C16 C17 -179(2) . . . . ?
C12 C13 C14 C15 4(4) . . . . ?
C13 C14 C15 C16 -4(4) . . . . ?
C14 C15 C16 C11 4(4) . . . . ?
C14 C15 C16 C17 178(3) . . . . ?
C15 C16 C17 C18 -74(3) . . . . ?
C16 C11 C12 C13 4(3) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C21 C26 C27 C28 89(3) . . . . ?
C22 C21 C26 C25 -5(3) . . . . ?
C22 C21 C26 C27 173(2) . . . . ?
C22 C23 C24 C25 0(3) . . . . ?
C23 C24 C25 C26 -2(3) . . . . ?
C24 C25 C26 C21 5(3) . . . . ?
C24 C25 C26 C27 -173(3) . . . . ?
C25 C26 C27 C28 -93(3) . . . . ?
C26 C21 C22 C23 4(2) . . . . ?
C31 C32 C33 C34 -3(2) . . . . ?
C31 C36 C37 C38 79(2) . . . . ?
C32 C31 C36 C35 2(2) . . . . ?
C32 C31 C36 C37 -176.9(14) . . . . ?
C32 C33 C34 C35 4(3) . . . . ?
C33 C34 C35 C36 -2(3) . . . . ?
C34 C35 C36 C31 -1(3) . . . . ?
C34 C35 C36 C37 178.0(17) . . . . ?
C35 C36 C37 C38 -99(2) . . . . ?
C36 C31 C32 C33 0(2) . . . . ?
C41 C42 C43 C44 2(3) . . . . ?
C41 C46 C47 C48 -179(3) . . . . ?
C42 C41 C46 C45 -5(2) . . . . ?
C42 C41 C46 C47 177.0(17) . . . . ?
C42 C43 C44 C45 -3(3) . . . . ?
C43 C44 C45 C46 0(3) . . . . ?
C44 C45 C46 C41 4(3) . . . . ?
C44 C45 C46 C47 -178(2) . . . . ?
C45 C46 C47 C48 3(5) . . . . ?
C46 C41 C42 C43 2(2) . . . . ?
C51 C52 C53 C54 -5(3) . . . . ?
C51 C56 C57 C58 81(3) . . . . ?
C52 C51 C56 C55 -4(3) . . . . ?
C52 C51 C56 C57 174(2) . . . . ?
C52 C53 C54 C55 8(3) . . . . ?
C53 C54 C55 C56 -9(4) . . . . ?
C54 C55 C56 C51 7(4) . . . . ?
C54 C55 C56 C57 -171(3) . . . . ?
C55 C56 C57 C58 -101(3) . . . . ?
C56 C51 C52 C53 4(2) . . . . ?
C61 C62 C63 C64 2(2) . . . . ?
C61 C66 C67 C68 -173(3) . . . . ?
C62 C61 C66 C65 0(2) . . . . ?
C62 C61 C66 C67 178.3(18) . . . . ?
C62 C63 C64 C65 -3(3) . . . . ?
C63 C64 C65 C66 2(3) . . . . ?
C64 C65 C66 C61 0(3) . . . . ?
C64 C65 C66 C67 -179(2) . . . . ?
C65 C66 C67 C68 5(5) . . . . ?
C66 C61 C62 C63 -1(2) . . . . ?
C71 C72 C73 C74 3(3) . . . . ?
C71 C76 C77 C78 -171(3) . . . . ?
C72 C71 C76 C75 3(2) . . . . ?
C72 C71 C76 C77 -178.9(18) . . . . ?
C72 C73 C74 C75 -3(3) . . . . ?
C73 C74 C75 C76 3(3) . . . . ?
C74 C75 C76 C71 -3(3) . . . . ?
C74 C75 C76 C77 179(2) . . . . ?
C75 C76 C77 C78 8(4) . . . . ?
C76 C71 C72 C73 -3(3) . . . . ?
C81 C82 C83 C84 2(3) . . . . ?
C81 C86 C87 C88 -90(3) . . . . ?
C82 C81 C86 C85 -2(2) . . . . ?
C82 C81 C86 C87 179.5(16) . . . . ?
C82 C83 C84 C85 -6(3) . . . . ?
C83 C84 C85 C86 7(3) . . . . ?
C84 C85 C86 C81 -3(3) . . . . ?
C84 C85 C86 C87 176(2) . . . . ?
C85 C86 C87 C88 91(3) . . . . ?
C86 C81 C82 C83 2(2) . . . . ?
C113 C112 C111 C110 145(6) . . . . ?
