#------------------------------------------------------------------------------
#$Date: 2019-11-25 22:27:28 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/18/4131829.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_4131829
loop_
_publ_author_name
'Li, Qi'
'Lambright, Kelly J.'
'Taylor, Michael G.'
'Kirschbaum, Kristin'
'Luo, Tian-Yi'
'Zhao, Jianbo'
'Mpourmpakis, Giannis'
'Mokashi-Punekar, Soumitra'
'Rosi, Nathaniel L.'
'Jin, Rongchao'
_publ_section_title
;
 Reconstructing the Surface of Gold Nanoclusters by Cadmium Doping.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17779
_journal_page_last               17782
_journal_paper_doi               10.1021/jacs.7b11491
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'2(C48 H88 Au10.66 Cu0.84 S8), C7 N0.5, C9 N0.5'
_chemical_formula_sum            'C112 H176 Au21.34 Cu1.66 N S16'
_chemical_formula_weight         6358.56
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-11-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   33.0713(12)
_cell_length_b                   63.499(3)
_cell_length_c                   32.3807(11)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    230.01
_cell_measurement_theta_max      51.19
_cell_measurement_theta_min      2.73
_cell_volume                     67999(5)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      230.01
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'APEX II CCD'
_diffrn_measured_fraction_theta_full 0.600
_diffrn_measured_fraction_theta_max 0.999
_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  0.1338
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.600
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            150560
_diffrn_reflns_point_group_measured_fraction_full 0.600
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         51.277
_diffrn_reflns_theta_min         1.391
_diffrn_source                   'IMuS micro-focus source'
_diffrn_source_target            Cu
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    35.924
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.1809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1628 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.2412.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'metallic brownish'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_density_diffrn    2.484
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             45522
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.421
_refine_diff_density_min         -2.209
_refine_diff_density_rms         0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1381
_refine_ls_number_reflns         18456
_refine_ls_number_restraints     1386
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0619P)²+6977.9121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12762
_reflns_number_total             18456
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b11491_si_004.cif
_cod_data_source_block           ltylq20161014_0m_a
_cod_original_cell_volume        67999(4)
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c e'
_cod_database_code               4131829
_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.
;
_shelx_estimated_absorpt_t_max   0.222
_shelx_estimated_absorpt_t_min   0.035
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{Au1, Cu1}
{Au10, Cu10}
{Au11, Cu11}
{Au12, Cu12}
{Au13, Cu13}
{Au15, Cu15}
{Au17, Cu17}
{Au24, Cu24}
3. Restrained distances
 C142-C146 \\sim C143-C145
 with sigma of 0.02
 C22-C26 \\sim C23-C25
 with sigma of 0.02
 C66-C64 \\sim C62-C64
 with sigma of 0.02
 C83-C84 \\sim C85-C84
 with sigma of 0.02
 C201-C202 \\sim C202-C203 \\sim C203-C204 \\sim C204-C205
 with sigma of 0.02
 C301-C302 \\sim C302-C303
 with sigma of 0.02
 C21-C22 \\sim C21-C26
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
S1 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
S2 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
S3 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
S4 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
S5 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
S6 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
S7 \\sim C61 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
S8 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
S9 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
S10 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
S11 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
S12 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
S13 \\sim C131 \\sim C132 \\sim C133 \\sim C134 \\sim C135 \\sim C136: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
S14 \\sim C141 \\sim C142 \\sim C143 \\sim C144 \\sim C145 \\sim C146: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
S15 \\sim C151 \\sim C152 \\sim C153 \\sim C154 \\sim C155 \\sim C156: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
S16 \\sim C161 \\sim C162 \\sim C163 \\sim C164 \\sim C165 \\sim C166: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C312 \\sim C311 \\sim C310 \\sim C309 \\sim N1 \\sim C301 \\sim C302 \\sim
C303: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
N2 \\sim C201 \\sim C202 \\sim C203 \\sim C204 \\sim C205: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(Au1) = Uanis(Cu1)
Uanis(Au10) = Uanis(Cu10)
Uanis(Au11) = Uanis(Cu11)
Uanis(Au12) = Uanis(Cu12)
Uanis(Au13) = Uanis(Cu13)
Uanis(Au15) = Uanis(Cu15)
Uanis(Au17) = Uanis(Cu17)
Uanis(Au24) = Uanis(Cu24)
5. Rigid body (RIGU) restrains
 S1, C11, C12, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2, C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S3, C31, C32, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S4, C41, C42, C43, C44, C45, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S5, C51, C52, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S6, C61, C62, C63, C64, C65, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S7, C61, C72, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S8, C81, C82, C83, C84, C85, C86
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S9, C91, C92, C93, C94, C95, C96
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S10, C101, C102, C103, C104, C105, C106
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S11, C111, C112, C113, C114, C115, C116
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S12, C121, C122, C123, C124, C125, C126
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S13, C131, C132, C133, C134, C135, C136
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S14, C141, C142, C143, C144, C145, C146
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S15, C151, C152, C153, C154, C155, C156
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S16, C161, C162, C163, C164, C165, C166
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C312, C311, C310, C309, N1, C301, C302, C303
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C201, C202, C203, C204, C205
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Au12)=1-FVAR(1)
 Sof(Cu12)=FVAR(1)
 Sof(Au24)=1-FVAR(2)
 Sof(Cu24)=FVAR(2)
 Sof(Au1)=1-FVAR(3)
 Sof(Cu1)=FVAR(3)
 Sof(Au10)=1-FVAR(4)
 Sof(Cu10)=FVAR(4)
 Sof(Au11)=1-FVAR(5)
 Sof(Cu11)=FVAR(5)
 Sof(Au13)=1-FVAR(6)
 Sof(Cu13)=FVAR(6)
 Sof(Au15)=1-FVAR(7)
 Sof(Cu15)=FVAR(7)
 Sof(Au17)=1-FVAR(8)
 Sof(Cu17)=FVAR(8)
7.a Ternary CH refined with riding coordinates:
 C11(H11), C21(H21), C31(H31), C41(H41), C51(H51), C61(H61), C71(H71),
 C81(H81), C91(H91), C101(H101), C111(H111), C121(H121), C131(H131), C141(H141),
  C151(H151), C161(H161)
7.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b), C16(H16a,
 H16b), C22(H22a,H22b), C23(H23a,H23b), C24(H24a,H24b), C25(H25a,H25b),
 C26(H26a,H26b), C32(H32a,H32b), C33(H33a,H33b), C34(H34a,H34b), C35(H35a,H35b),
  C36(H36a,H36b), C42(H42a,H42b), C43(H43a,H43b), C44(H44a,H44b), C45(H45a,
 H45b), C46(H46a,H46b), C52(H52a,H52b), C53(H53a,H53b), C54(H54a,H54b),
 C55(H55a,H55b), C56(H56a,H56b), C62(H62a,H62b), C63(H63a,H63b), C64(H64a,H64b),
  C65(H65a,H65b), C66(H66a,H66b), C72(H72a,H72b), C73(H73a,H73b), C74(H74a,
 H74b), C75(H75a,H75b), C76(H76a,H76b), C82(H82a,H82b), C83(H83a,H83b),
 C84(H84a,H84b), C85(H85a,H85b), C86(H86a,H86b), C92(H92a,H92b), C93(H93a,H93b),
  C94(H94a,H94b), C95(H95a,H95b), C96(H96a,H96b), C102(H10a,H10b), C103(H10c,
 H10d), C104(H10e,H10f), C105(H10g,H10h), C106(H10i,H10j), C112(H11a,H11b),
 C113(H11c,H11d), C114(H11e,H11f), C115(H11g,H11h), C116(H11i,H11j), C122(H12c,
 H12d), C123(H12e,H12f), C124(H12g,H12h), C125(H12i,H12j), C126(H12k,H12l),
 C132(H13c,H13d), C133(H13e,H13f), C134(H13g,H13h), C135(H13i,H13j), C136(H13k,
 H13l), C142(H14c,H14d), C143(H14e,H14f), C144(H14g,H14h), C145(H14i,H14j),
 C146(H14k,H14l), C152(H15c,H15d), C153(H15e,H15f), C154(H15g,H15h), C155(H15i,
 H15j), C156(H15k,H15l), C162(H16c,H16d), C163(H16e,H16f), C164(H16g,H16h),
 C165(H16i,H16j), C166(H16k,H16l)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x, 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
Au1 Au 0.65388(5) 0.32042(3) 0.49401(6) 0.0753(8) Uani 0.855(8) 1 d . . .
Au2 Au 0.72326(5) 0.31337(2) 0.54667(5) 0.0720(4) Uani 1 1 d . . .
Au3 Au 0.77766(4) 0.28412(2) 0.56395(4) 0.0607(4) Uani 1 1 d . . .
Au4 Au 0.76642(4) 0.29587(2) 0.48538(4) 0.0654(4) Uani 1 1 d . . .
Au5 Au 0.73444(4) 0.26596(3) 0.40171(4) 0.0652(4) Uani 1 1 d . . .
Au6 Au 0.7500 0.2500 0.5000 0.0517(5) Uani 1 2 d S T P
Au7 Au 0.80210(4) 0.23593(2) 0.44207(4) 0.0584(4) Uani 1 1 d . . .
Au8 Au 0.81246(4) 0.22405(2) 0.52221(4) 0.0584(4) Uani 1 1 d . . .
Au9 Au 0.67211(4) 0.23543(2) 0.49996(4) 0.0579(4) Uani 1 1 d . . .
Au10 Au 0.78214(5) 0.20512(3) 0.36145(5) 0.0829(8) Uani 0.919(8) 1 d . . .
Au11 Au 0.71030(6) 0.17077(3) 0.40207(7) 0.0967(10) Uani 0.859(9) 1 d . . .
Au12 Au 0.65307(9) 0.18685(5) 0.47821(8) 0.1019(14) Uani 0.527(9) 1 d . . .
Cu1 Cu 0.65388(5) 0.32042(3) 0.49401(6) 0.0753(8) Uani 0.145(8) 1 d . . .
Cu10 Cu 0.78214(5) 0.20512(3) 0.36145(5) 0.0829(8) Uani 0.081(8) 1 d . . .
Cu11 Cu 0.71030(6) 0.17077(3) 0.40207(7) 0.0967(10) Uani 0.141(9) 1 d . . .
Cu12 Cu 0.65307(9) 0.18685(5) 0.47821(8) 0.1019(14) Uani 0.473(9) 1 d . . .
S1 S 0.6428(2) 0.29791(14) 0.4407(3) 0.069(2) Uani 1 1 d . U .
S2 S 0.6734(3) 0.34044(15) 0.5501(4) 0.095(3) Uani 1 1 d . U .
S3 S 0.7733(3) 0.29581(16) 0.4134(3) 0.080(3) Uani 1 1 d . U .
S4 S 0.7004(2) 0.23674(16) 0.3794(2) 0.068(2) Uani 1 1 d . U .
S5 S 0.8267(3) 0.23181(17) 0.3753(2) 0.083(3) Uani 1 1 d . U .
S6 S 0.7363(4) 0.1799(2) 0.3404(4) 0.120(4) Uani 1 1 d . U .
S7 S 0.6768(4) 0.1563(2) 0.4579(4) 0.116(4) Uani 1 1 d . U .
S8 S 0.6142(3) 0.21439(17) 0.4938(3) 0.083(3) Uani 1 1 d . U .
C11 C 0.5908(9) 0.2868(6) 0.4468(11) 0.075(7) Uani 1 1 d . U .
H11 H 0.5896 0.2735 0.4309 0.090 Uiso 1 1 calc R . .
C12 C 0.5620(10) 0.3028(6) 0.4257(13) 0.088(8) Uani 1 1 d . U .
H12A H 0.5700 0.3051 0.3970 0.106 Uiso 1 1 calc R . .
H12B H 0.5624 0.3163 0.4403 0.106 Uiso 1 1 calc R . .
C13 C 0.5183(10) 0.2923(7) 0.4281(13) 0.097(8) Uani 1 1 d . U .
H13A H 0.4981 0.3019 0.4162 0.117 Uiso 1 1 calc R . .
H13B H 0.5179 0.2792 0.4123 0.117 Uiso 1 1 calc R . .
C14 C 0.5084(11) 0.2880(6) 0.4719(13) 0.092(8) Uani 1 1 d . U .
H14A H 0.4812 0.2821 0.4736 0.111 Uiso 1 1 calc R . .
H14B H 0.5084 0.3013 0.4872 0.111 Uiso 1 1 calc R . .
C15 C 0.5379(10) 0.2730(6) 0.4921(13) 0.091(8) Uani 1 1 d . U .
H15A H 0.5304 0.2709 0.5211 0.109 Uiso 1 1 calc R . .
H15B H 0.5370 0.2593 0.4781 0.109 Uiso 1 1 calc R . .
C16 C 0.5800(10) 0.2820(6) 0.4895(12) 0.084(8) Uani 1 1 d . U .
H16A H 0.5815 0.2948 0.5061 0.101 Uiso 1 1 calc R . .
H16B H 0.5993 0.2718 0.5008 0.101 Uiso 1 1 calc R . .
C21 C 0.701(2) 0.3632(9) 0.5324(16) 0.184(15) Uani 1 1 d D U .
H21 H 0.7253 0.3562 0.5210 0.221 Uiso 1 1 calc R . .
C22 C 0.718(2) 0.3747(9) 0.5629(16) 0.190(16) Uani 1 1 d D U .
H22A H 0.7376 0.3657 0.5776 0.229 Uiso 1 1 calc R . .
H22B H 0.6972 0.3788 0.5826 0.229 Uiso 1 1 calc R . .
C23 C 0.741(2) 0.3954(9) 0.5477(18) 0.207(16) Uani 1 1 d D U .
H23A H 0.7424 0.4053 0.5708 0.248 Uiso 1 1 calc R . .
H23B H 0.7691 0.3916 0.5408 0.248 Uiso 1 1 calc R . .
C24 C 0.726(2) 0.4051(10) 0.516(2) 0.224(17) Uani 1 1 d . U .
H24A H 0.7463 0.4147 0.5053 0.269 Uiso 1 1 calc R . .
H24B H 0.7032 0.4137 0.5262 0.269 Uiso 1 1 calc R . .
C25 C 0.711(2) 0.3918(10) 0.4816(18) 0.220(17) Uani 1 1 d D U .
H25A H 0.7338 0.3870 0.4650 0.264 Uiso 1 1 calc R . .
H25B H 0.6932 0.4003 0.4638 0.264 Uiso 1 1 calc R . .
C26 C 0.686(2) 0.3715(9) 0.4977(18) 0.208(16) Uani 1 1 d D U .
H26A H 0.6577 0.3756 0.5027 0.250 Uiso 1 1 calc R . .
H26B H 0.6859 0.3608 0.4760 0.250 Uiso 1 1 calc R . .
C31 C 0.7383(17) 0.3171(7) 0.3948(14) 0.126(10) Uani 1 1 d . U .
H31 H 0.7110 0.3141 0.4058 0.151 Uiso 1 1 calc R . .
C32 C 0.7514(18) 0.3363(8) 0.4120(15) 0.143(11) Uani 1 1 d . U .
H32A H 0.7793 0.3394 0.4035 0.172 Uiso 1 1 calc R . .
H32B H 0.7503 0.3357 0.4422 0.172 Uiso 1 1 calc R . .
C33 C 0.7202(19) 0.3543(8) 0.3941(16) 0.163(12) Uani 1 1 d . U .
H33A H 0.7275 0.3683 0.4047 0.195 Uiso 1 1 calc R . .
H33B H 0.6924 0.3512 0.4023 0.195 Uiso 1 1 calc R . .
C34 C 0.725(2) 0.3536(9) 0.3425(17) 0.171(13) Uani 1 1 d . U .
H34A H 0.7077 0.3643 0.3294 0.206 Uiso 1 1 calc R . .
H34B H 0.7530 0.3559 0.3340 0.206 Uiso 1 1 calc R . .
C35 C 0.712(2) 0.3339(8) 0.3330(17) 0.163(12) Uani 1 1 d . U .
H35A H 0.7110 0.3328 0.3028 0.195 Uiso 1 1 calc R . .
H35B H 0.6847 0.3323 0.3433 0.195 Uiso 1 1 calc R . .
C36 C 0.7366(18) 0.3155(7) 0.3484(14) 0.144(11) Uani 1 1 d . U .
H36A H 0.7640 0.3159 0.3368 0.173 Uiso 1 1 calc R . .
H36B H 0.7237 0.3022 0.3402 0.173 Uiso 1 1 calc R . .
C41 C 0.6441(10) 0.2402(7) 0.3823(10) 0.082(7) Uani 1 1 d . U .
H41 H 0.6371 0.2464 0.4094 0.099 Uiso 1 1 calc R . .
C42 C 0.6307(10) 0.2553(7) 0.3483(10) 0.090(8) Uani 1 1 d . U .
H42A H 0.6411 0.2695 0.3541 0.107 Uiso 1 1 calc R . .
H42B H 0.6417 0.2507 0.3217 0.107 Uiso 1 1 calc R . .
C43 C 0.5854(11) 0.2558(7) 0.3461(12) 0.102(8) Uani 1 1 d . U .
H43A H 0.5770 0.2643 0.3223 0.123 Uiso 1 1 calc R . .
H43B H 0.5748 0.2625 0.3711 0.123 Uiso 1 1 calc R . .
C44 C 0.5676(12) 0.2335(7) 0.3421(12) 0.106(9) Uani 1 1 d . U .
H44A H 0.5380 0.2344 0.3420 0.128 Uiso 1 1 calc R . .
H44B H 0.5759 0.2275 0.3155 0.128 Uiso 1 1 calc R . .
C45 C 0.5806(11) 0.2187(8) 0.3765(12) 0.105(9) Uani 1 1 d . U .
H45A H 0.5688 0.2233 0.4028 0.125 Uiso 1 1 calc R . .
H45B H 0.5712 0.2044 0.3707 0.125 Uiso 1 1 calc R . .
C46 C 0.6255(10) 0.2191(7) 0.3792(11) 0.092(8) Uani 1 1 d . U .
H46A H 0.6337 0.2108 0.4034 0.111 Uiso 1 1 calc R . .
H46B H 0.6365 0.2120 0.3548 0.111 Uiso 1 1 calc R . .
C51 C 0.8785(15) 0.2226(10) 0.3788(14) 0.134(10) Uani 1 1 d . U .
H51 H 0.8978 0.2328 0.3908 0.161 Uiso 1 1 calc R . .
C52 C 0.8888(16) 0.2154(10) 0.3340(15) 0.156(12) Uani 1 1 d . U .
H52A H 0.8871 0.2271 0.3144 0.187 Uiso 1 1 calc R . .
H52B H 0.8710 0.2040 0.3249 0.187 Uiso 1 1 calc R . .
C53 C 0.9352(17) 0.2074(11) 0.3401(18) 0.174(13) Uani 1 1 d . U .
H53A H 0.9488 0.2062 0.3133 0.209 Uiso 1 1 calc R . .
H53B H 0.9503 0.2173 0.3574 0.209 Uiso 1 1 calc R . .
C54 C 0.9326(18) 0.1856(11) 0.3612(17) 0.175(13) Uani 1 1 d . U .
H54A H 0.9109 0.1768 0.3499 0.210 Uiso 1 1 calc R . .
H54B H 0.9584 0.1779 0.3601 0.210 Uiso 1 1 calc R . .
C55 C 0.9235(16) 0.1933(10) 0.4023(16) 0.163(12) Uani 1 1 d . U .
H55A H 0.9427 0.2042 0.4107 0.195 Uiso 1 1 calc R . .
H55B H 0.9241 0.1819 0.4226 0.195 Uiso 1 1 calc R . .
C56 C 0.8781(15) 0.2030(9) 0.3980(15) 0.138(11) Uani 1 1 d . U .
H56A H 0.8613 0.1933 0.3819 0.166 Uiso 1 1 calc R . .
H56B H 0.8660 0.2043 0.4255 0.166 Uiso 1 1 calc R . .
C61 C 0.765(2) 0.1539(11) 0.333(3) 0.241(17) Uani 1 1 d . U .
H61 H 0.7799 0.1500 0.3583 0.289 Uiso 1 1 calc R . .
C62 C 0.789(2) 0.1603(10) 0.306(3) 0.257(19) Uani 1 1 d D U .
H62A H 0.8045 0.1725 0.3159 0.309 Uiso 1 1 calc R . .
H62B H 0.7747 0.1644 0.2807 0.309 Uiso 1 1 calc R . .
C63 C 0.823(2) 0.1384(12) 0.296(3) 0.29(2) Uani 1 1 d . U .
H63A H 0.8439 0.1417 0.2752 0.353 Uiso 1 1 calc R . .
H63B H 0.8352 0.1326 0.3206 0.353 Uiso 1 1 calc R . .
C64 C 0.789(2) 0.1244(11) 0.278(3) 0.29(2) Uani 1 1 d D U .
H64A H 0.7760 0.1318 0.2552 0.348 Uiso 1 1 calc R . .
H64B H 0.8013 0.1114 0.2670 0.348 Uiso 1 1 calc R . .
C65 C 0.760(3) 0.1191(12) 0.309(3) 0.28(2) Uani 1 1 d . U .
H65A H 0.7735 0.1133 0.3334 0.339 Uiso 1 1 calc R . .
H65B H 0.7416 0.1082 0.2984 0.339 Uiso 1 1 calc R . .
C66 C 0.735(2) 0.1375(11) 0.322(3) 0.259(19) Uani 1 1 d D U .
H66A H 0.7173 0.1422 0.2999 0.311 Uiso 1 1 calc R . .
H66B H 0.7184 0.1340 0.3465 0.311 Uiso 1 1 calc R . .
C71 C 0.6337(14) 0.1429(7) 0.4347(15) 0.113(16) Uani 1 1 d . . .
H71 H 0.6151 0.1388 0.4573 0.136 Uiso 1 1 calc R . .
C72 C 0.6100(17) 0.1569(10) 0.405(2) 0.186(19) Uani 1 1 d . U .
H72A H 0.6007 0.1693 0.4201 0.223 Uiso 1 1 calc R . .
H72B H 0.6290 0.1620 0.3837 0.223 Uiso 1 1 calc R . .
C73 C 0.5741(18) 0.1480(10) 0.382(2) 0.193(17) Uani 1 1 d . U .
H73A H 0.5511 0.1465 0.4013 0.231 Uiso 1 1 calc R . .
H73B H 0.5662 0.1571 0.3595 0.231 Uiso 1 1 calc R . .
C74 C 0.5875(19) 0.1273(10) 0.367(2) 0.198(17) Uani 1 1 d . U .
H74A H 0.6054 0.1298 0.3436 0.237 Uiso 1 1 calc R . .
H74B H 0.5635 0.1200 0.3566 0.237 Uiso 1 1 calc R . .
C75 C 0.6088(19) 0.1124(10) 0.395(2) 0.197(17) Uani 1 1 d . U .
H75A H 0.5908 0.1078 0.4176 0.236 Uiso 1 1 calc R . .
H75B H 0.6180 0.0999 0.3801 0.236 Uiso 1 1 calc R . .
C76 C 0.6439(18) 0.1242(9) 0.412(2) 0.18(2) Uani 1 1 d . U .
H76A H 0.6592 0.1149 0.4305 0.218 Uiso 1 1 calc R . .
H76B H 0.6617 0.1281 0.3893 0.218 Uiso 1 1 calc R . .
C81 C 0.598(2) 0.2082(10) 0.5496(16) 0.166(13) Uani 1 1 d . U .
H81 H 0.6236 0.2048 0.5644 0.200 Uiso 1 1 calc R . .
C82 C 0.574(2) 0.1875(10) 0.5489(17) 0.187(15) Uani 1 1 d . U .
H82A H 0.5500 0.1887 0.5309 0.224 Uiso 1 1 calc R . .
H82B H 0.5905 0.1757 0.5393 0.224 Uiso 1 1 calc R . .
C83 C 0.561(2) 0.1844(10) 0.5931(18) 0.203(15) Uani 1 1 d D U .
H83A H 0.5852 0.1809 0.6098 0.243 Uiso 1 1 calc R . .
H83B H 0.5421 0.1727 0.5951 0.243 Uiso 1 1 calc R . .
C84 C 0.542(2) 0.2044(8) 0.6097(19) 0.207(16) Uani 1 1 d D U .
H84A H 0.5338 0.2015 0.6382 0.248 Uiso 1 1 calc R . .
H84B H 0.5171 0.2067 0.5938 0.248 Uiso 1 1 calc R . .
C85 C 0.565(2) 0.2251(10) 0.6099(17) 0.199(16) Uani 1 1 d D U .
H85A H 0.5860 0.2248 0.6314 0.239 Uiso 1 1 calc R . .
H85B H 0.5466 0.2368 0.6158 0.239 Uiso 1 1 calc R . .
C86 C 0.585(2) 0.2281(10) 0.5670(16) 0.184(15) Uani 1 1 d . U .
H86A H 0.5652 0.2347 0.5482 0.220 Uiso 1 1 calc R . .
H86B H 0.6079 0.2377 0.5695 0.220 Uiso 1 1 calc R . .
Au13 Au 0.52858(5) 0.44757(3) 0.62833(4) 0.0694(7) Uani 0.918(8) 1 d . . .
Au14 Au 0.55083(4) 0.48241(2) 0.55580(4) 0.0513(3) Uani 1 1 d . . .
Au15 Au 0.59466(5) 0.42944(2) 0.48461(5) 0.0644(7) Uani 0.850(8) 1 d . . .
Au16 Au 0.52408(4) 0.43443(2) 0.53484(4) 0.0597(4) Uani 1 1 d . . .
Au17 Au 0.45628(5) 0.41586(3) 0.57999(6) 0.0818(8) Uani 0.885(8) 1 d . . .
Au18 Au 0.46991(4) 0.46315(2) 0.55629(4) 0.0539(4) Uani 1 1 d . . .
Au19 Au 0.56141(4) 0.47454(2) 0.47387(4) 0.0521(3) Uani 1 1 d . . .
Au20 Au 0.5000 0.5000 0.5000 0.0457(4) Uani 1 2 d S T P
Au21 Au 0.51354(4) 0.48883(2) 0.39973(4) 0.0570(4) Uani 1 1 d . . .
Au22 Au 0.42145(4) 0.48634(2) 0.49562(4) 0.0521(4) Uani 1 1 d . . .
Au23 Au 0.48197(4) 0.45493(2) 0.47629(4) 0.0557(4) Uani 1 1 d . . .
Au24 Au 0.40148(9) 0.43673(5) 0.50882(8) 0.0991(14) Uani 0.528(9) 1 d . . .
Cu13 Cu 0.52858(5) 0.44757(3) 0.62833(4) 0.0694(7) Uani 0.082(8) 1 d . . .
Cu15 Cu 0.59466(5) 0.42944(2) 0.48461(5) 0.0644(7) Uani 0.150(8) 1 d . . .
Cu17 Cu 0.45628(5) 0.41586(3) 0.57999(6) 0.0818(8) Uani 0.115(8) 1 d . . .
Cu24 Cu 0.40148(9) 0.43673(5) 0.50882(8) 0.0991(14) Uani 0.472(9) 1 d . . .
S9 S 0.5512(2) 0.51805(14) 0.3839(2) 0.062(2) Uani 1 1 d . U .
S10 S 0.4744(3) 0.45896(14) 0.4047(2) 0.066(2) Uani 1 1 d . U .
S11 S 0.6075(3) 0.45386(14) 0.4350(3) 0.069(2) Uani 1 1 d . U .
S12 S 0.5752(3) 0.40753(13) 0.5375(3) 0.072(2) Uani 1 1 d . U .
S13 S 0.5728(3) 0.47534(17) 0.6226(2) 0.077(3) Uani 1 1 d . U .
S14 S 0.4857(4) 0.42051(18) 0.6432(3) 0.107(4) Uani 1 1 d . U .
S15 S 0.4228(3) 0.4056(2) 0.5211(4) 0.105(4) Uani 1 1 d . U .
S16 S 0.3631(3) 0.46531(16) 0.4951(3) 0.082(3) Uani 1 1 d . U .
C91 C 0.6044(10) 0.5114(6) 0.3869(10) 0.074(6) Uani 1 1 d . U .
H91 H 0.6095 0.5033 0.4125 0.089 Uiso 1 1 calc R . .
C92 C 0.6166(11) 0.4977(7) 0.3485(11) 0.092(8) Uani 1 1 d . U .
H92A H 0.6031 0.4840 0.3501 0.110 Uiso 1 1 calc R . .
H92B H 0.6076 0.5047 0.3232 0.110 Uiso 1 1 calc R . .
C93 C 0.6606(12) 0.4945(7) 0.3467(13) 0.106(9) Uani 1 1 d . U .
H93A H 0.6674 0.4874 0.3209 0.128 Uiso 1 1 calc R . .
H93B H 0.6687 0.4853 0.3695 0.128 Uiso 1 1 calc R . .
C94 C 0.6854(13) 0.5151(7) 0.3495(12) 0.107(9) Uani 1 1 d . U .
H94A H 0.6809 0.5236 0.3246 0.129 Uiso 1 1 calc R . .
H94B H 0.7143 0.5118 0.3512 0.129 Uiso 1 1 calc R . .
C95 C 0.6724(12) 0.5278(8) 0.3880(12) 0.105(8) Uani 1 1 d . U .
H95A H 0.6802 0.5201 0.4130 0.126 Uiso 1 1 calc R . .
H95B H 0.6864 0.5414 0.3882 0.126 Uiso 1 1 calc R . .
C96 C 0.6275(11) 0.5314(6) 0.3882(11) 0.087(7) Uani 1 1 d . U .
H96A H 0.6201 0.5392 0.4132 0.104 Uiso 1 1 calc R . .
H96B H 0.6201 0.5401 0.3643 0.104 Uiso 1 1 calc R . .
C101 C 0.5103(15) 0.4399(7) 0.3820(12) 0.109(8) Uani 1 1 d . U .
H101 H 0.5369 0.4405 0.3961 0.130 Uiso 1 1 calc R . .
C102 C 0.4924(16) 0.4188(7) 0.3849(13) 0.119(10) Uani 1 1 d . U .
H10A H 0.4648 0.4195 0.3741 0.142 Uiso 1 1 calc R . .
H10B H 0.4904 0.4151 0.4143 0.142 Uiso 1 1 calc R . .
C103 C 0.5134(18) 0.4014(7) 0.3636(14) 0.140(11) Uani 1 1 d . U .
H10C H 0.5393 0.3988 0.3774 0.168 Uiso 1 1 calc R . .
H10D H 0.4971 0.3886 0.3658 0.168 Uiso 1 1 calc R . .
C104 C 0.5209(19) 0.4059(8) 0.3199(15) 0.150(12) Uani 1 1 d . U .
H10E H 0.4953 0.4055 0.3047 0.180 Uiso 1 1 calc R . .
H10F H 0.5387 0.3950 0.3084 0.180 Uiso 1 1 calc R . .
C105 C 0.5404(18) 0.4273(8) 0.3146(15) 0.146(12) Uani 1 1 d . U .
H10G H 0.5422 0.4308 0.2852 0.175 Uiso 1 1 calc R . .
H10H H 0.5678 0.4272 0.3261 0.175 Uiso 1 1 calc R . .
C106 C 0.5144(17) 0.4437(7) 0.3373(13) 0.132(10) Uani 1 1 d . U .
H10I H 0.5263 0.4576 0.3330 0.159 Uiso 1 1 calc R . .
H10J H 0.4874 0.4438 0.3248 0.159 Uiso 1 1 calc R . .
C111 C 0.6586(10) 0.4640(6) 0.4470(13) 0.087(7) Uani 1 1 d . U .
H111 H 0.6617 0.4776 0.4324 0.104 Uiso 1 1 calc R . .
C112 C 0.6675(11) 0.4678(6) 0.4908(13) 0.092(8) Uani 1 1 d . U .
H11A H 0.6664 0.4545 0.5061 0.111 Uiso 1 1 calc R . .
H11B H 0.6473 0.4774 0.5026 0.111 Uiso 1 1 calc R . .
C113 C 0.7098(12) 0.4776(7) 0.4947(14) 0.107(9) Uani 1 1 d . U .
H11C H 0.7168 0.4794 0.5239 0.129 Uiso 1 1 calc R . .
H11D H 0.7104 0.4914 0.4813 0.129 Uiso 1 1 calc R . .
C114 C 0.7401(12) 0.4626(8) 0.4737(14) 0.118(10) Uani 1 1 d . U .
H11E H 0.7672 0.4688 0.4756 0.141 Uiso 1 1 calc R . .
H11F H 0.7405 0.4493 0.4888 0.141 Uiso 1 1 calc R . .
C115 C 0.7311(12) 0.4583(8) 0.4303(15) 0.115(10) Uani 1 1 d . U .
H11G H 0.7515 0.4487 0.4189 0.139 Uiso 1 1 calc R . .
H11H H 0.7320 0.4715 0.4145 0.139 Uiso 1 1 calc R . .
C116 C 0.6880(11) 0.4481(7) 0.4265(14) 0.103(9) Uani 1 1 d . U .
H11I H 0.6809 0.4459 0.3975 0.124 Uiso 1 1 calc R . .
H11J H 0.6872 0.4345 0.4409 0.124 Uiso 1 1 calc R . .
C121 C 0.556(2) 0.3842(7) 0.5119(16) 0.157(13) Uani 1 1 d . U .
H121 H 0.5808 0.3769 0.5031 0.188 Uiso 1 1 calc R . .
C122 C 0.540(2) 0.3711(7) 0.5404(17) 0.170(14) Uani 1 1 d . U .
H12C H 0.5171 0.3779 0.5536 0.205 Uiso 1 1 calc R . .
H12D H 0.5607 0.3686 0.5618 0.205 Uiso 1 1 calc R . .
C123 C 0.526(2) 0.3487(7) 0.5217(17) 0.180(15) Uani 1 1 d . U .
H12E H 0.5498 0.3399 0.5166 0.216 Uiso 1 1 calc R . .
H12F H 0.5091 0.3414 0.5421 0.216 Uiso 1 1 calc R . .
C124 C 0.503(2) 0.3510(8) 0.4825(17) 0.183(15) Uani 1 1 d . U .
H12G H 0.5010 0.3374 0.4685 0.220 Uiso 1 1 calc R . .
H12H H 0.4751 0.3557 0.4887 0.220 Uiso 1 1 calc R . .
C125 C 0.520(2) 0.3647(7) 0.4580(17) 0.181(15) Uani 1 1 d . U .
H12I H 0.5015 0.3674 0.4351 0.217 Uiso 1 1 calc R . .
H12J H 0.5440 0.3578 0.4463 0.217 Uiso 1 1 calc R . .
C126 C 0.534(2) 0.3860(7) 0.4745(16) 0.174(14) Uani 1 1 d . U .
H12K H 0.5504 0.3930 0.4537 0.209 Uiso 1 1 calc R . .
H12L H 0.5097 0.3948 0.4793 0.209 Uiso 1 1 calc R . .
C131 C 0.6263(13) 0.4673(9) 0.6224(13) 0.115(9) Uani 1 1 d . U .
H131 H 0.6444 0.4780 0.6097 0.138 Uiso 1 1 calc R . .
C132 C 0.6375(14) 0.4622(9) 0.6662(13) 0.130(11) Uani 1 1 d . U .
H13C H 0.6193 0.4514 0.6772 0.156 Uiso 1 1 calc R . .
H13D H 0.6352 0.4748 0.6836 0.156 Uiso 1 1 calc R . .
C133 C 0.6841(15) 0.4536(10) 0.6663(16) 0.150(12) Uani 1 1 d . U .
H13E H 0.7023 0.4646 0.6562 0.180 Uiso 1 1 calc R . .
H13F H 0.6922 0.4498 0.6945 0.180 Uiso 1 1 calc R . .
C134 C 0.6864(17) 0.4356(10) 0.6404(16) 0.161(13) Uani 1 1 d . U .
H13G H 0.6684 0.4246 0.6510 0.193 Uiso 1 1 calc R . .
H13H H 0.7141 0.4301 0.6408 0.193 Uiso 1 1 calc R . .
C135 C 0.6751(15) 0.4406(10) 0.5979(16) 0.162(13) Uani 1 1 d . U .
H13I H 0.6782 0.4282 0.5802 0.194 Uiso 1 1 calc R . .
H13J H 0.6921 0.4520 0.5870 0.194 Uiso 1 1 calc R . .
C136 C 0.6245(13) 0.4485(8) 0.5999(14) 0.121(10) Uani 1 1 d . U .
H13K H 0.6136 0.4509 0.5721 0.145 Uiso 1 1 calc R . .
H13L H 0.6078 0.4380 0.6141 0.145 Uiso 1 1 calc R . .
C141 C 0.518(2) 0.3973(9) 0.647(2) 0.176(13) Uani 1 1 d . U .
H141 H 0.5358 0.3958 0.6222 0.212 Uiso 1 1 calc R . .
C142 C 0.491(2) 0.3793(9) 0.652(2) 0.194(14) Uani 1 1 d D U .
H14C H 0.4763 0.3763 0.6261 0.232 Uiso 1 1 calc R . .
H14D H 0.4714 0.3818 0.6740 0.232 Uiso 1 1 calc R . .
C143 C 0.520(2) 0.3610(9) 0.663(2) 0.217(16) Uani 1 1 d D U .
H14E H 0.5373 0.3576 0.6394 0.260 Uiso 1 1 calc R . .
H14F H 0.5042 0.3484 0.6701 0.260 Uiso 1 1 calc R . .
C144 C 0.546(2) 0.3685(11) 0.701(2) 0.224(16) Uani 1 1 d . U .
H14G H 0.5558 0.3564 0.7168 0.269 Uiso 1 1 calc R . .
H14H H 0.5302 0.3777 0.7190 0.269 Uiso 1 1 calc R . .
C145 C 0.582(2) 0.3807(10) 0.680(3) 0.226(17) Uani 1 1 d D U .
H14I H 0.5878 0.3767 0.6511 0.271 Uiso 1 1 calc R . .
H14J H 0.6060 0.3825 0.6965 0.271 Uiso 1 1 calc R . .
C146 C 0.543(2) 0.4011(9) 0.686(2) 0.196(14) Uani 1 1 d D U .
H14K H 0.5264 0.3988 0.7109 0.235 Uiso 1 1 calc R . .
H14L H 0.5543 0.4153 0.6866 0.235 Uiso 1 1 calc R . .
C151 C 0.3756(18) 0.3942(10) 0.538(2) 0.177(12) Uani 1 1 d . U .
H151 H 0.3583 0.3910 0.5134 0.212 Uiso 1 1 calc R . .
C152 C 0.3546(17) 0.4066(10) 0.566(2) 0.192(14) Uani 1 1 d . U .
H15C H 0.3501 0.4204 0.5534 0.231 Uiso 1 1 calc R . .
H15D H 0.3725 0.4089 0.5898 0.231 Uiso 1 1 calc R . .
C153 C 0.3162(19) 0.3995(10) 0.582(2) 0.210(16) Uani 1 1 d . U .
H15E H 0.2968 0.3972 0.5597 0.252 Uiso 1 1 calc R . .
H15F H 0.3049 0.4098 0.6015 0.252 Uiso 1 1 calc R . .
C154 C 0.327(2) 0.3787(10) 0.604(2) 0.211(17) Uani 1 1 d . U .
H15G H 0.3013 0.3717 0.6117 0.254 Uiso 1 1 calc R . .
H15H H 0.3408 0.3822 0.6299 0.254 Uiso 1 1 calc R . .
C155 C 0.356(2) 0.3607(10) 0.577(2) 0.212(17) Uani 1 1 d . U .
H15I H 0.3680 0.3500 0.5950 0.254 Uiso 1 1 calc R . .
H15J H 0.3407 0.3537 0.5549 0.254 Uiso 1 1 calc R . .
C156 C 0.3885(18) 0.3744(10) 0.559(2) 0.187(14) Uani 1 1 d . U .
H15K H 0.4038 0.3660 0.5388 0.224 Uiso 1 1 calc R . .
H15L H 0.4071 0.3783 0.5810 0.224 Uiso 1 1 calc R . .
C161 C 0.3521(16) 0.4611(7) 0.4396(13) 0.126(10) Uani 1 1 d . U .
H161 H 0.3788 0.4587 0.4266 0.152 Uiso 1 1 calc R . .
C162 C 0.3293(17) 0.4404(7) 0.4347(14) 0.140(12) Uani 1 1 d . U .
H16C H 0.3034 0.4410 0.4493 0.168 Uiso 1 1 calc R . .
H16D H 0.3452 0.4287 0.4458 0.168 Uiso 1 1 calc R . .
C163 C 0.3220(19) 0.4373(9) 0.3855(15) 0.162(13) Uani 1 1 d . U .
H16E H 0.3479 0.4361 0.3708 0.195 Uiso 1 1 calc R . .
H16F H 0.3061 0.4245 0.3801 0.195 Uiso 1 1 calc R . .
C164 C 0.299(2) 0.4572(9) 0.3716(17) 0.171(13) Uani 1 1 d . U .
H16G H 0.2909 0.4558 0.3425 0.205 Uiso 1 1 calc R . .
H16H H 0.2740 0.4587 0.3880 0.205 Uiso 1 1 calc R . .
C165 C 0.324(2) 0.4764(9) 0.3767(16) 0.171(13) Uani 1 1 d . U .
H16I H 0.3088 0.4888 0.3677 0.206 Uiso 1 1 calc R . .
H16J H 0.3482 0.4753 0.3591 0.206 Uiso 1 1 calc R . .
C166 C 0.3372(19) 0.4795(8) 0.4207(15) 0.155(12) Uani 1 1 d . U .
H16K H 0.3583 0.4903 0.4216 0.185 Uiso 1 1 calc R . .
H16L H 0.3141 0.4847 0.4368 0.185 Uiso 1 1 calc R . .
N1 N 0.5000 0.4812(8) 0.7500 0.087(8) Uani 1 2 d S TU P
C301 C 0.4729(12) 0.4684(7) 0.7219(10) 0.095(9) Uani 1 1 d D U .
C302 C 0.4460(11) 0.4523(7) 0.7468(11) 0.107(11) Uani 1 1 d D U .
C303 C 0.4099(13) 0.4439(8) 0.7194(12) 0.118(14) Uani 1 1 d D U .
C309 C 0.4761(13) 0.4956(7) 0.7808(10) 0.095(9) Uani 1 1 d . U .
C310 C 0.4453(16) 0.5114(9) 0.7595(14) 0.135(12) Uani 1 1 d . U .
C311 C 0.4196(19) 0.5223(11) 0.7894(16) 0.163(15) Uani 1 1 d . U .
C312 C 0.390(2) 0.5400(13) 0.7713(19) 0.22(3) Uani 1 1 d . U .
N2 N 0.7531(15) 0.2500 0.2500 0.104(12) Uani 1 2 d S TU P
C201 C 0.7290(14) 0.2690(8) 0.2303(11) 0.121(12) Uani 1 1 d D U .
C209 C 0.7790(13) 0.2415(8) 0.2142(10) 0.107(16) Uani 1 1 d . . .
C210 C 0.8072(17) 0.2226(10) 0.2272(12) 0.15(2) Uani 1 1 d . . .
C211 C 0.8387(18) 0.2170(12) 0.1947(19) 0.18(3) Uani 1 1 d . . .
C212 C 0.874(3) 0.1992(19) 0.209(2) 0.32(7) Uani 1 1 d . . .
C202 C 0.6975(14) 0.2769(8) 0.2601(13) 0.131(12) Uani 1 1 d D U .
C204 C 0.6360(16) 0.3018(9) 0.2648(16) 0.155(15) Uani 1 1 d D U .
C203 C 0.6704(15) 0.2930(9) 0.2398(15) 0.145(13) Uani 1 1 d D U .
C205 C 0.604(2) 0.3179(11) 0.253(2) 0.20(2) Uani 1 1 d D U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
Au2 Au1 Au8 70.86(5) . 13_656
S1 Au1 Au2 118.6(2) . .
S1 Au1 Au8 49.6(2) . 13_656
S1 Au1 S2 171.7(4) . .
S2 Au1 Au2 53.1(3) . .
S2 Au1 Au8 122.5(3) . 13_656
Au1 Au2 Au7 90.60(6) . 13_656
Au1 Au2 Au10 124.04(7) . 13_656
Au1 Au2 Au11 151.00(8) . 13_656
Au1 Au2 Cu10 124.04(7) . 13_656
Au1 Au2 Cu11 151.00(8) . 13_656
Au3 Au2 Au1 140.59(7) . .
Au3 Au2 Au4 60.29(5) . .
Au3 Au2 Au7 58.50(5) . 13_656
Au3 Au2 Au10 65.44(5) . 13_656
Au3 Au2 Au11 67.15(6) . 13_656
Au3 Au2 Cu10 65.44(5) . 13_656
Au3 Au2 Cu11 67.15(6) . 13_656
Au4 Au2 Au1 92.87(6) . .
Au4 Au2 Au7 79.76(5) . 13_656
Au4 Au2 Au10 124.37(7) . 13_656
Au4 Au2 Au11 99.33(7) . 13_656
Au4 Au2 Cu10 124.37(7) . 13_656
Au4 Au2 Cu11 99.33(7) . 13_656
Au10 Au2 Au7 61.97(5) 13_656 13_656
Au11 Au2 Au7 117.33(7) 13_656 13_656
Au11 Au2 Au10 69.02(6) 13_656 13_656
Au11 Au2 Cu10 69.02(6) 13_656 13_656
Cu10 Au2 Au7 61.97(5) 13_656 13_656
Cu10 Au2 Au10 0.0 13_656 13_656
Cu11 Au2 Au7 117.33(7) 13_656 13_656
Cu11 Au2 Au10 69.02(6) 13_656 13_656
Cu11 Au2 Au11 0.0 13_656 13_656
Cu11 Au2 Cu10 69.02(6) 13_656 13_656
S2 Au2 Au1 50.8(2) . .
S2 Au2 Au3 165.1(3) . .
S2 Au2 Au4 134.4(3) . .
S2 Au2 Au7 120.6(3) . 13_656
S2 Au2 Au10 100.5(3) . 13_656
S2 Au2 Au11 104.1(2) . 13_656
S2 Au2 Cu10 100.5(3) . 13_656
S2 Au2 Cu11 104.1(2) . 13_656
Au2 Au3 Au4 60.59(6) . .
Au2 Au3 Au6 98.46(5) . .
Au2 Au3 Au7 71.30(5) . 13_656
Au2 Au3 Au9 122.26(6) . 13_656
Au2 Au3 Au10 65.73(6) . 13_656
Au2 Au3 Au11 60.85(6) . 13_656
Au2 Au3 Au12 89.57(8) . 13_656
Au2 Au3 Cu10 65.73(6) . 13_656
Au2 Au3 Cu11 60.85(6) . 13_656
Au4 Au3 Au6 61.59(4) . .
Au4 Au3 Au7 86.16(5) . 13_656
Au4 Au3 Au9 61.68(5) . 13_656
Au4 Au3 Au10 124.95(7) . 13_656
Au4 Au3 Au11 95.62(7) . 13_656
Au4 Au3 Au12 62.58(6) . 13_656
Au4 Au3 Cu10 124.95(7) . 13_656
Au4 Au3 Cu11 95.62(7) . 13_656
Au6 Au3 Au10 117.81(5) . 13_656
Au6 Au3 Au12 108.73(6) . 13_656
Au6 Au3 Cu10 117.81(5) . 13_656
Au7 Au3 Au6 52.69(3) 13_656 .
Au7 Au3 Au10 65.59(5) 13_656 13_656
Au7 Au3 Au11 122.74(7) 13_656 13_656
Au7 Au3 Au12 148.62(7) 13_656 13_656
Au7 Au3 Cu10 65.59(5) 13_656 13_656
Au7 Au3 Cu11 122.74(7) 13_656 13_656
Au9 Au3 Au6 53.53(3) 13_656 .
Au9 Au3 Au7 106.18(5) 13_656 13_656
Au9 Au3 Au10 167.25(7) 13_656 13_656
Au9 Au3 Au11 124.80(7) 13_656 13_656
Au9 Au3 Au12 62.80(6) 13_656 13_656
Au9 Au3 Cu10 167.25(7) 13_656 13_656
Au9 Au3 Cu11 124.80(7) 13_656 13_656
Au10 Au3 Au12 129.36(8) 13_656 13_656
Au10 Au3 Cu10 0.00(5) 13_656 13_656
Au11 Au3 Au6 155.88(6) 13_656 .
Au11 Au3 Au10 67.23(6) 13_656 13_656
Au11 Au3 Au12 62.13(7) 13_656 13_656
Au11 Au3 Cu10 67.23(6) 13_656 13_656
Cu10 Au3 Au12 129.36(8) 13_656 13_656
Cu11 Au3 Au6 155.88(6) 13_656 .
Cu11 Au3 Au10 67.23(6) 13_656 13_656
Cu11 Au3 Au11 0.0 13_656 13_656
Cu11 Au3 Au12 62.13(7) 13_656 13_656
Cu11 Au3 Cu10 67.23(6) 13_656 13_656
S4 Au3 Au2 139.7(2) 13_656 .
S4 Au3 Au4 158.6(2) 13_656 .
S4 Au3 Au6 102.3(2) 13_656 .
S4 Au3 Au7 94.8(2) 13_656 13_656
S4 Au3 Au9 97.8(2) 13_656 13_656
S4 Au3 Au10 74.04(19) 13_656 13_656
S4 Au3 Au11 101.7(2) 13_656 13_656
S4 Au3 Au12 115.2(2) 13_656 13_656
S4 Au3 Cu10 74.04(19) 13_656 13_656
S4 Au3 Cu11 101.7(2) 13_656 13_656
Au2 Au4 Au6 100.88(5) . .
Au2 Au4 Au8 76.44(5) . 13_656
Au2 Au4 Au9 122.58(6) . 13_656
Au2 Au4 Au12 91.66(7) . 13_656
Au2 Au4 Cu12 91.66(7) . 13_656
Au3 Au4 Au2 59.12(5) . .
Au3 Au4 Au6 66.71(4) . .
Au3 Au4 Au8 94.79(6) . 13_656
Au3 Au4 Au9 63.48(5) . 13_656
Au3 Au4 Au12 67.63(7) . 13_656
Au3 Au4 Cu12 67.63(7) . 13_656
Au6 Au4 Au12 115.93(7) . 13_656
Au6 Au4 Cu12 115.93(7) . 13_656
Au8 Au4 Au6 55.18(4) 13_656 .
Au8 Au4 Au12 162.26(8) 13_656 13_656
Au8 Au4 Cu12 162.26(8) 13_656 13_656
Au9 Au4 Au6 55.40(4) 13_656 .
Au9 Au4 Au8 110.26(6) 13_656 13_656
Au9 Au4 Au12 65.00(7) 13_656 13_656
Au9 Au4 Cu12 65.00(7) 13_656 13_656
Cu12 Au4 Au12 0.0 13_656 13_656
S3 Au4 Au2 142.0(3) . .
S3 Au4 Au3 158.8(3) . .
S3 Au4 Au6 100.0(3) . .
S3 Au4 Au8 90.1(2) . 13_656
S3 Au4 Au9 95.4(3) . 13_656
S3 Au4 Au12 107.2(2) . 13_656
S3 Au4 Cu12 107.2(2) . 13_656
Au7 Au5 Au6 48.23(3) . .
Au8 Au5 Au6 50.54(3) 13_656 .
Au8 Au5 Au7 98.76(5) 13_656 .
S3 Au5 Au6 90.4(2) . .
S3 Au5 Au7 91.9(3) . .
S3 Au5 Au8 88.8(2) . 13_656
S4 Au5 Au6 97.4(2) . .
S4 Au5 Au7 89.4(2) . .
S4 Au5 Au8 100.19(19) . 13_656
S4 Au5 S3 170.6(3) . .
Au3 Au6 Au3 180.00(4) 13_656 .
Au3 Au6 Au5 62.65(4) 13_656 .
Au3 Au6 Au5 117.35(4) 13_656 13_656
Au3 Au6 Au5 62.65(4) . 13_656
Au3 Au6 Au5 117.35(4) . .
Au4 Au6 Au3 51.70(4) . .
Au4 Au6 Au3 51.70(4) 13_656 13_656
Au4 Au6 Au3 128.30(4) . 13_656
Au4 Au6 Au3 128.30(4) 13_656 .
Au4 Au6 Au4 180.0 13_656 .
Au4 Au6 Au5 65.66(4) 13_656 13_656
Au4 Au6 Au5 114.34(4) 13_656 .
Au4 Au6 Au5 114.34(4) . 13_656
Au4 Au6 Au5 65.66(4) . .
Au5 Au6 Au5 180.0 . 13_656
Au7 Au6 Au3 120.11(4) . .
Au7 Au6 Au3 120.11(4) 13_656 13_656
Au7 Au6 Au3 59.89(4) . 13_656
Au7 Au6 Au3 59.89(4) 13_656 .
Au7 Au6 Au4 95.51(4) . .
Au7 Au6 Au4 95.51(4) 13_656 13_656
Au7 Au6 Au4 84.49(4) 13_656 .
Au7 Au6 Au4 84.49(4) . 13_656
Au7 Au6 Au5 117.26(4) . 13_656
Au7 Au6 Au5 117.26(4) 13_656 .
Au7 Au6 Au5 62.74(4) . .
Au7 Au6 Au5 62.74(4) 13_656 13_656
Au7 Au6 Au7 180.0 13_656 .
Au7 Au6 Au8 119.88(4) 13_656 .
Au7 Au6 Au8 60.12(4) . .
Au7 Au6 Au8 119.88(4) . 13_656
Au7 Au6 Au8 60.12(4) 13_656 13_656
Au7 Au6 Au9 119.25(4) . .
Au7 Au6 Au9 60.75(4) 13_656 .
Au7 Au6 Au9 119.26(4) 13_656 13_656
Au7 Au6 Au9 60.74(4) . 13_656
Au8 Au6 Au3 88.72(4) 13_656 .
Au8 Au6 Au3 91.28(4) 13_656 13_656
Au8 Au6 Au3 91.28(4) . .
Au8 Au6 Au3 88.72(4) . 13_656
Au8 Au6 Au4 119.28(4) . .
Au8 Au6 Au4 60.73(4) 13_656 .
Au8 Au6 Au4 119.27(4) 13_656 13_656
Au8 Au6 Au4 60.72(4) . 13_656
Au8 Au6 Au5 57.14(4) . 13_656
Au8 Au6 Au5 122.86(4) . .
Au8 Au6 Au5 57.14(4) 13_656 .
Au8 Au6 Au5 122.86(4) 13_656 13_656
Au8 Au6 Au8 180.0 13_656 .
Au9 Au6 Au3 59.42(4) 13_656 .
Au9 Au6 Au3 59.42(4) . 13_656
Au9 Au6 Au3 120.57(4) 13_656 13_656
Au9 Au6 Au3 120.58(4) . .
Au9 Au6 Au4 119.89(4) . .
Au9 Au6 Au4 60.11(4) . 13_656
Au9 Au6 Au4 60.11(4) 13_656 .
Au9 Au6 Au4 119.89(4) 13_656 13_656
Au9 Au6 Au5 87.57(4) 13_656 13_656
Au9 Au6 Au5 92.43(4) 13_656 .
Au9 Au6 Au5 87.57(4) . .
Au9 Au6 Au5 92.43(4) . 13_656
Au9 Au6 Au8 120.45(4) 13_656 13_656
Au9 Au6 Au8 120.44(4) . .
Au9 Au6 Au8 59.55(4) 13_656 .
Au9 Au6 Au8 59.55(4) . 13_656
Au9 Au6 Au9 180.0 13_656 .
Au2 Au7 Au10 58.16(5) 13_656 .
Au3 Au7 Au2 50.20(5) 13_656 13_656
Au3 Au7 Au5 66.74(5) 13_656 .
Au3 Au7 Au10 60.97(5) 13_656 .
Au5 Au7 Au2 115.81(5) . 13_656
Au5 Au7 Au10 83.79(5) . .
Au6 Au7 Au2 94.34(5) . 13_656
Au6 Au7 Au3 67.42(4) . 13_656
Au6 Au7 Au5 69.03(4) . .
Au6 Au7 Au8 60.65(4) . .
Au6 Au7 Au9 60.30(4) . 13_656
Au6 Au7 Au10 127.80(5) . .
Au8 Au7 Au2 70.12(5) . 13_656
Au8 Au7 Au3 93.21(5) . 13_656
Au8 Au7 Au5 129.69(6) . .
Au8 Au7 Au9 59.58(5) . 13_656
Au8 Au7 Au10 127.53(7) . .
Au9 Au7 Au2 129.66(6) 13_656 13_656
Au9 Au7 Au3 127.66(6) 13_656 13_656
Au9 Au7 Au5 95.81(6) 13_656 .
Au9 Au7 Au10 170.37(7) 13_656 .
S5 Au7 Au2 94.9(3) . 13_656
S5 Au7 Au3 101.7(3) . 13_656
S5 Au7 Au5 86.1(3) . .
S5 Au7 Au6 155.1(3) . .
S5 Au7 Au8 144.2(3) . .
S5 Au7 Au9 127.0(3) . 13_656
S5 Au7 Au10 43.4(3) . .
Au1 Au8 Cu1 0.00(7) 13_656 13_656
Au4 Au8 Au1 84.91(6) 13_656 13_656
Au4 Au8 Au5 72.28(5) 13_656 13_656
Au4 Au8 Cu1 84.91(6) 13_656 13_656
Au5 Au8 Au1 121.62(6) 13_656 13_656
Au5 Au8 Cu1 121.62(6) 13_656 13_656
Au6 Au8 Au1 141.21(6) . 13_656
Au6 Au8 Au4 64.09(4) . 13_656
Au6 Au8 Au5 72.32(4) . 13_656
Au6 Au8 Cu1 141.21(6) . 13_656
Au7 Au8 Au1 97.87(6) . 13_656
Au7 Au8 Au4 85.83(5) . 13_656
Au7 Au8 Au5 131.55(6) . 13_656
Au7 Au8 Au6 59.23(4) . .
Au7 Au8 Cu1 97.87(6) . 13_656
Au9 Au8 Au1 138.98(6) 13_656 13_656
Au9 Au8 Au4 123.86(6) 13_656 13_656
Au9 Au8 Au5 96.58(6) 13_656 13_656
Au9 Au8 Au6 60.19(4) 13_656 .
Au9 Au8 Au7 60.66(5) 13_656 .
Au9 Au8 Cu1 138.98(6) 13_656 13_656
S1 Au8 Au1 47.1(2) 13_656 13_656
S1 Au8 Au4 110.3(2) 13_656 13_656
S1 Au8 Au5 91.8(2) 13_656 13_656
S1 Au8 Au6 164.0(2) 13_656 .
S1 Au8 Au7 136.7(2) 13_656 .
S1 Au8 Au9 125.2(2) 13_656 13_656
S1 Au8 Cu1 47.1(2) 13_656 13_656
Au3 Au9 Au12 63.34(7) 13_656 .
Au4 Au9 Au3 54.84(5) 13_656 13_656
Au4 Au9 Au12 60.94(6) 13_656 .
Au6 Au9 Au3 67.04(4) . 13_656
Au6 Au9 Au4 64.48(4) . 13_656
Au6 Au9 Au7 58.95(4) . 13_656
Au6 Au9 Au12 120.46(7) . .
Au7 Au9 Au3 125.93(6) 13_656 13_656
Au7 Au9 Au4 97.17(6) 13_656 13_656
Au7 Au9 Au12 147.36(8) 13_656 .
Au8 Au9 Au3 96.21(6) 13_656 13_656
Au8 Au9 Au4 124.30(6) 13_656 13_656
Au8 Au9 Au6 60.25(4) 13_656 .
Au8 Au9 Au7 59.76(5) 13_656 13_656
Au8 Au9 Au12 152.08(7) 13_656 .
S8 Au9 Au3 99.3(3) . 13_656
S8 Au9 Au4 101.3(3) . 13_656
S8 Au9 Au6 164.1(3) . .
S8 Au9 Au7 133.5(3) . 13_656
S8 Au9 Au8 132.1(3) . 13_656
S8 Au9 Au12 43.7(3) . .
Au2 Au10 Au7 59.87(4) 13_656 .
Au3 Au10 Au2 48.84(5) 13_656 13_656
Au3 Au10 Au7 53.43(4) 13_656 .
S5 Au10 Au2 97.2(2) . 13_656
S5 Au10 Au3 95.3(2) . 13_656
S5 Au10 Au7 44.2(2) . .
S5 Au10 S6 173.6(4) . .
S6 Au10 Au2 89.1(4) . 13_656
S6 Au10 Au3 88.0(3) . 13_656
S6 Au10 Au7 140.3(3) . .
Au2 Au11 Au3 52.00(5) 13_656 13_656
Au2 Au11 Au12 84.25(7) 13_656 .
Au3 Au11 Au12 61.16(7) 13_656 .
S6 Au11 Au2 97.4(3) . 13_656
S6 Au11 Au3 91.6(3) . 13_656
S6 Au11 Au12 144.0(3) . .
S6 Au11 S7 168.5(4) . .
S7 Au11 Au2 93.1(3) . 13_656
S7 Au11 Au3 98.8(3) . 13_656
S7 Au11 Au12 42.1(3) . .
Au3 Au12 Au11 56.72(7) 13_656 .
Au4 Au12 Au3 49.79(6) 13_656 13_656
Au4 Au12 Au9 54.06(6) 13_656 .
Au4 Au12 Au11 84.29(9) 13_656 .
Au9 Au12 Au3 53.87(6) . 13_656
Au9 Au12 Au11 110.48(10) . .
S7 Au12 Au3 97.1(4) . 13_656
S7 Au12 Au4 96.8(3) . 13_656
S7 Au12 Au9 147.3(3) . .
S7 Au12 Au11 44.8(4) . .
S7 Au12 S8 165.6(4) . .
S8 Au12 Au3 93.3(3) . 13_656
S8 Au12 Au4 97.5(2) . 13_656
S8 Au12 Au9 46.6(2) . .
S8 Au12 Au11 138.6(3) . .
Au1 S1 Au8 83.3(3) . 13_656
C11 S1 Au1 107.7(12) . .
C11 S1 Au8 107.4(12) . 13_656
Au1 S2 Au2 76.1(3) . .
C21 S2 Au1 109.5(17) . .
C21 S2 Au2 102(3) . .
Au5 S3 Au4 96.3(3) . .
C31 S3 Au4 104.9(16) . .
C31 S3 Au5 101.3(16) . .
Au5 S4 Au3 93.4(3) . 13_656
C41 S4 Au3 109.3(12) . 13_656
C41 S4 Au5 112.3(14) . .
Au10 S5 Au7 92.3(3) . .
C51 S5 Au7 108.0(15) . .
C51 S5 Au10 112(2) . .
Au11 S6 Au10 99.6(4) . .
C61 S6 Au10 108(3) . .
C61 S6 Au11 95(3) . .
Au12 S7 Au11 93.1(5) . .
C71 S7 Au11 103.9(17) . .
C71 S7 Au12 104.8(17) . .
Au12 S8 Au9 89.8(4) . .
C81 S8 Au9 105.2(19) . .
C81 S8 Au12 102(2) . .
S1 C11 H11 107.7 . .
C12 C11 S1 106(2) . .
C12 C11 H11 107.7 . .
C16 C11 S1 114(2) . .
C16 C11 H11 107.7 . .
C16 C11 C12 114(3) . .
C11 C12 H12A 110.7 . .
C11 C12 H12B 110.7 . .
C11 C12 C13 105(3) . .
H12A C12 H12B 108.8 . .
C13 C12 H12A 110.7 . .
C13 C12 H12B 110.7 . .
C12 C13 H13A 109.9 . .
C12 C13 H13B 109.9 . .
H13A C13 H13B 108.3 . .
C14 C13 C12 109(3) . .
C14 C13 H13A 109.9 . .
C14 C13 H13B 109.9 . .
C13 C14 H14A 109.0 . .
C13 C14 H14B 109.0 . .
C13 C14 C15 113(3) . .
H14A C14 H14B 107.8 . .
C15 C14 H14A 109.0 . .
C15 C14 H14B 109.0 . .
C14 C15 H15A 109.8 . .
C14 C15 H15B 109.8 . .
H15A C15 H15B 108.2 . .
C16 C15 C14 109(3) . .
C16 C15 H15A 109.8 . .
C16 C15 H15B 109.8 . .
C11 C16 C15 111(3) . .
C11 C16 H16A 109.4 . .
C11 C16 H16B 109.4 . .
C15 C16 H16A 109.4 . .
C15 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
S2 C21 H21 99.8 . .
C22 C21 S2 114(4) . .
C22 C21 H21 99.8 . .
C26 C21 S2 113(4) . .
C26 C21 H21 99.8 . .
C26 C21 C22 124(6) . .
C21 C22 H22A 108.6 . .
C21 C22 H22B 108.6 . .
C21 C22 C23 115(4) . .
H22A C22 H22B 107.6 . .
C23 C22 H22A 108.6 . .
C23 C22 H22B 108.6 . .
C22 C23 H23A 108.2 . .
C22 C23 H23B 108.2 . .
H23A C23 H23B 107.3 . .
C24 C23 C22 117(5) . .
C24 C23 H23A 108.2 . .
C24 C23 H23B 108.2 . .
C23 C24 H24A 108.0 . .
C23 C24 H24B 108.0 . .
C23 C24 C25 117(6) . .
H24A C24 H24B 107.3 . .
C25 C24 H24A 108.0 . .
C25 C24 H24B 108.0 . .
C24 C25 H25A 109.2 . .
C24 C25 H25B 109.2 . .
C24 C25 C26 112(5) . .
H25A C25 H25B 107.9 . .
C26 C25 H25A 109.2 . .
C26 C25 H25B 109.2 . .
C21 C26 C25 113(4) . .
C21 C26 H26A 108.9 . .
C21 C26 H26B 108.9 . .
C25 C26 H26A 108.9 . .
C25 C26 H26B 108.9 . .
H26A C26 H26B 107.7 . .
S3 C31 H31 107.9 . .
C32 C31 S3 108(4) . .
C32 C31 H31 107.9 . .
C32 C31 C36 118(5) . .
C36 C31 S3 107(4) . .
C36 C31 H31 107.9 . .
C31 C32 H32A 110.6 . .
C31 C32 H32B 110.6 . .
C31 C32 C33 106(4) . .
H32A C32 H32B 108.7 . .
C33 C32 H32A 110.6 . .
C33 C32 H32B 110.6 . .
C32 C33 H33A 110.5 . .
C32 C33 H33B 110.5 . .
C32 C33 C34 106(4) . .
H33A C33 H33B 108.7 . .
C34 C33 H33A 110.5 . .
C34 C33 H33B 110.5 . .
C33 C34 H34A 111.2 . .
C33 C34 H34B 111.2 . .
H34A C34 H34B 109.1 . .
C35 C34 C33 103(5) . .
C35 C34 H34A 111.2 . .
C35 C34 H34B 111.2 . .
C34 C35 H35A 107.7 . .
C34 C35 H35B 107.7 . .
C34 C35 C36 119(5) . .
H35A C35 H35B 107.1 . .
C36 C35 H35A 107.7 . .
C36 C35 H35B 107.7 . .
C31 C36 H36A 110.2 . .
C31 C36 H36B 110.2 . .
C35 C36 C31 107(4) . .
C35 C36 H36A 110.2 . .
C35 C36 H36B 110.2 . .
H36A C36 H36B 108.5 . .
S4 C41 H41 108.8 . .
C42 C41 S4 109(2) . .
C42 C41 H41 108.8 . .
C46 C41 S4 108(3) . .
C46 C41 H41 108.8 . .
C46 C41 C42 114(3) . .
C41 C42 H42A 109.7 . .
C41 C42 H42B 109.7 . .
H42A C42 H42B 108.2 . .
C43 C42 C41 110(3) . .
C43 C42 H42A 109.7 . .
C43 C42 H42B 109.7 . .
C42 C43 H43A 109.3 . .
C42 C43 H43B 109.3 . .
C42 C43 C44 111(4) . .
H43A C43 H43B 108.0 . .
C44 C43 H43A 109.3 . .
C44 C43 H43B 109.3 . .
C43 C44 H44A 108.9 . .
C43 C44 H44B 108.9 . .
H44A C44 H44B 107.7 . .
C45 C44 C43 113(3) . .
C45 C44 H44A 108.9 . .
C45 C44 H44B 108.9 . .
C44 C45 H45A 110.0 . .
C44 C45 H45B 110.0 . .
H45A C45 H45B 108.3 . .
C46 C45 C44 109(4) . .
C46 C45 H45A 110.0 . .
C46 C45 H45B 110.0 . .
C41 C46 C45 116(4) . .
C41 C46 H46A 108.4 . .
C41 C46 H46B 108.4 . .
C45 C46 H46A 108.4 . .
C45 C46 H46B 108.4 . .
H46A C46 H46B 107.4 . .
S5 C51 H51 114.8 . .
C52 C51 S5 104(3) . .
C52 C51 H51 114.8 . .
C56 C51 S5 108(4) . .
C56 C51 H51 114.8 . .
C56 C51 C52 99(5) . .
C51 C52 H52A 111.6 . .
C51 C52 H52B 111.6 . .
C51 C52 C53 101(4) . .
H52A C52 H52B 109.4 . .
C53 C52 H52A 111.6 . .
C53 C52 H52B 111.6 . .
C52 C53 H53A 110.4 . .
C52 C53 H53B 110.4 . .
H53A C53 H53B 108.6 . .
C54 C53 C52 106(5) . .
C54 C53 H53A 110.4 . .
C54 C53 H53B 110.4 . .
C53 C54 H54A 112.5 . .
C53 C54 H54B 112.5 . .
H54A C54 H54B 110.0 . .
C55 C54 C53 96(5) . .
C55 C54 H54A 112.5 . .
C55 C54 H54B 112.5 . .
C54 C55 H55A 111.0 . .
C54 C55 H55B 111.0 . .
C54 C55 C56 104(5) . .
H55A C55 H55B 109.0 . .
C56 C55 H55A 111.0 . .
C56 C55 H55B 111.0 . .
C51 C56 C55 111(5) . .
C51 C56 H56A 109.4 . .
C51 C56 H56B 109.4 . .
C55 C56 H56A 109.4 . .
C55 C56 H56B 109.4 . .
H56A C56 H56B 108.0 . .
S6 C61 H61 110.4 . .
C62 C61 S6 97(6) . .
C62 C61 H61 110.4 . .
C62 C61 C66 120(10) . .
C66 C61 S6 107(5) . .
C66 C61 H61 110.4 . .
C61 C62 H62A 110.6 . .
C61 C62 H62B 110.6 . .
C61 C62 C63 106(7) . .
H62A C62 H62B 108.8 . .
C63 C62 H62A 110.6 . .
C63 C62 H62B 110.6 . .
C62 C63 H63A 112.9 . .
C62 C63 H63B 112.9 . .
H63A C63 H63B 110.4 . .
C64 C63 C62 94(6) . .
C64 C63 H63A 112.9 . .
C64 C63 H63B 112.9 . .
C63 C64 H64A 109.3 . .
C63 C64 H64B 109.3 . .
H64A C64 H64B 108.0 . .
C65 C64 C63 112(9) . .
C65 C64 H64A 109.3 . .
C65 C64 H64B 109.3 . .
C64 C65 H65A 109.0 . .
C64 C65 H65B 109.0 . .
C64 C65 C66 113(8) . .
H65A C65 H65B 107.8 . .
C66 C65 H65A 109.0 . .
C66 C65 H65B 109.0 . .
C61 C66 C65 104(6) . .
C61 C66 H66A 110.9 . .
C61 C66 H66B 110.9 . .
C65 C66 H66A 110.9 . .
C65 C66 H66B 110.9 . .
H66A C66 H66B 108.9 . .
S7 C71 H71 107.7 . .
C72 C71 S7 113(3) . .
C72 C71 H71 107.7 . .
C76 C71 S7 114(4) . .
C76 C71 H71 107.7 . .
C76 C71 C72 106(5) . .
C71 C72 H72A 107.5 . .
C71 C72 H72B 107.5 . .
H72A C72 H72B 107.0 . .
C73 C72 C71 119(5) . .
C73 C72 H72A 107.5 . .
C73 C72 H72B 107.5 . .
C72 C73 H73A 110.7 . .
C72 C73 H73B 110.7 . .
H73A C73 H73B 108.8 . .
C74 C73 C72 105(6) . .
C74 C73 H73A 110.7 . .
C74 C73 H73B 110.7 . .
C73 C74 H74A 107.2 . .
C73 C74 H74B 107.2 . .
C73 C74 C75 120(7) . .
H74A C74 H74B 106.9 . .
C75 C74 H74A 107.2 . .
C75 C74 H74B 107.2 . .
C74 C75 H75A 110.6 . .
C74 C75 H75B 110.6 . .
H75A C75 H75B 108.7 . .
C76 C75 C74 106(5) . .
C76 C75 H75A 110.6 . .
C76 C75 H75B 110.6 . .
C71 C76 C75 115(6) . .
C71 C76 H76A 108.5 . .
C71 C76 H76B 108.5 . .
C75 C76 H76A 108.5 . .
C75 C76 H76B 108.5 . .
H76A C76 H76B 107.5 . .
S8 C81 H81 105.3 . .
C82 C81 S8 108(4) . .
C82 C81 H81 105.3 . .
C86 C81 S8 106(4) . .
C86 C81 H81 105.3 . .
C86 C81 C82 126(6) . .
C81 C82 H82A 111.0 . .
C81 C82 H82B 111.0 . .
H82A C82 H82B 109.0 . .
C83 C82 C81 104(5) . .
C83 C82 H82A 111.0 . .
C83 C82 H82B 111.0 . .
C82 C83 H83A 109.6 . .
C82 C83 H83B 109.6 . .
C82 C83 C84 110(6) . .
H83A C83 H83B 108.2 . .
C84 C83 H83A 109.6 . .
C84 C83 H83B 109.6 . .
C83 C84 H84A 107.1 . .
C83 C84 H84B 107.1 . .
C83 C84 C85 121(6) . .
H84A C84 H84B 106.8 . .
C85 C84 H84A 107.1 . .
C85 C84 H84B 107.1 . .
C84 C85 H85A 110.0 . .
C84 C85 H85B 110.0 . .
C84 C85 C86 108(5) . .
H85A C85 H85B 108.4 . .
C86 C85 H85A 110.0 . .
C86 C85 H85B 110.0 . .
C81 C86 C85 112(5) . .
C81 C86 H86A 109.3 . .
C81 C86 H86B 109.3 . .
C85 C86 H86A 109.3 . .
C85 C86 H86B 109.3 . .
H86A C86 H86B 108.0 . .
Au16 Au13 Au14 60.30(4) . .
Au16 Au13 Au18 49.43(4) . .
Au18 Au13 Au14 53.79(4) . .
S13 Au13 Au14 44.6(2) . .
S13 Au13 Au16 99.0(2) . .
S13 Au13 Au18 95.2(2) . .
S14 Au13 Au14 142.3(3) . .
S14 Au13 Au16 88.5(3) . .
S14 Au13 Au18 90.5(3) . .
S14 Au13 S13 172.5(4) . .
Au16 Au14 Au13 57.33(4) . .
Au18 Au14 Au13 61.06(4) . .
Au18 Au14 Au16 50.42(4) . .
Au18 Au14 Au21 67.92(4) . 9_666
Au19 Au14 Au13 126.70(6) . .
Au19 Au14 Au16 70.04(5) . .
Au19 Au14 Au18 92.63(5) . .
Au19 Au14 Au21 129.66(5) . 9_666
Au19 Au14 Au22 59.94(5) . 9_666
Au20 Au14 Au13 127.66(5) . .
Au20 Au14 Au16 94.50(4) . .
Au20 Au14 Au18 67.08(4) . .
Au20 Au14 Au19 60.36(4) . .
Au20 Au14 Au21 69.32(4) . 9_666
Au20 Au14 Au22 60.33(4) . 9_666
Au21 Au14 Au13 85.00(5) 9_666 .
Au21 Au14 Au16 117.09(5) 9_666 .
Au22 Au14 Au13 170.75(6) 9_666 .
Au22 Au14 Au16 129.96(6) 9_666 .
Au22 Au14 Au18 127.35(5) 9_666 .
Au22 Au14 Au21 94.80(5) 9_666 9_666
S13 Au14 Au13 43.9(2) . .
S13 Au14 Au16 95.6(3) . .
S13 Au14 Au18 101.4(2) . .
S13 Au14 Au19 146.2(2) . .
S13 Au14 Au20 153.3(2) . .
S13 Au14 Au21 84.1(2) . 9_666
S13 Au14 Au22 126.8(3) . 9_666
Au16 Au15 Au19 70.79(5) . .
S11 Au15 Au16 118.6(2) . .
S11 Au15 Au19 49.8(2) . .
S11 Au15 S12 172.7(3) . .
S12 Au15 Au16 54.2(2) . .
S12 Au15 Au19 123.1(2) . .
Au13 Au16 Au14 62.38(4) . .
Au15 Au16 Au13 122.55(6) . .
Au15 Au16 Au14 90.03(5) . .
Au15 Au16 Au17 149.81(7) . .
Au17 Au16 Au13 70.25(6) . .
Au17 Au16 Au14 118.89(6) . .
Au18 Au16 Au13 66.22(5) . .
Au18 Au16 Au14 58.88(4) . .
Au18 Au16 Au15 140.96(7) . .
Au18 Au16 Au17 68.17(5) . .
Au18 Au16 Au23 60.09(5) . .
Au23 Au16 Au13 125.11(6) . .
Au23 Au16 Au14 80.46(5) . .
Au23 Au16 Au15 94.32(6) . .
Au23 Au16 Au17 98.66(6) . .
S12 Au16 Au13 97.0(2) . .
S12 Au16 Au14 117.9(2) . .
S12 Au16 Au15 50.8(2) . .
S12 Au16 Au17 103.6(2) . .
S12 Au16 Au18 162.8(2) . .
S12 Au16 Au23 137.1(2) . .
Au16 Au17 Au18 51.73(4) . .
Au16 Au17 Au24 84.71(7) . .
Au18 Au17 Au24 60.70(7) . .
S14 Au17 Au16 94.0(3) . .
S14 Au17 Au18 92.0(3) . .
S14 Au17 Au24 145.9(3) . .
S14 Au17 S15 169.8(4) . .
S15 Au17 Au16 93.9(3) . .
S15 Au17 Au18 98.0(3) . .
S15 Au17 Au24 41.6(3) . .
Au13 Au18 Au24 128.08(7) . .
Au14 Au18 Au13 65.15(4) . .
Au14 Au18 Au17 122.05(6) . .
Au14 Au18 Au20 52.90(3) . .
Au14 Au18 Au24 148.88(7) . .
Au16 Au18 Au13 64.35(5) . .
Au16 Au18 Au14 70.70(5) . .
Au16 Au18 Au17 60.10(5) . .
Au16 Au18 Au20 98.45(5) . .
Au16 Au18 Au22 122.66(6) . .
Au16 Au18 Au23 60.68(5) . .
Au16 Au18 Au24 89.51(7) . .
Au17 Au18 Au13 67.12(5) . .
Au17 Au18 Au24 60.96(7) . .
Au20 Au18 Au13 117.66(5) . .
Au20 Au18 Au17 154.90(6) . .
Au20 Au18 Au24 109.65(6) . .
Au22 Au18 Au13 167.90(6) . .
Au22 Au18 Au14 106.56(5) . .
Au22 Au18 Au17 124.54(6) . .
Au22 Au18 Au20 53.69(3) . .
Au22 Au18 Au24 63.65(6) . .
Au23 Au18 Au13 123.86(6) . .
Au23 Au18 Au14 86.57(5) . .
Au23 Au18 Au17 94.10(6) . .
Au23 Au18 Au20 62.22(4) . .
Au23 Au18 Au22 61.98(5) . .
Au23 Au18 Au24 62.54(6) . .
S9 Au18 Au13 74.86(19) 9_666 .
S9 Au18 Au14 93.6(2) 9_666 .
S9 Au18 Au16 139.2(2) 9_666 .
S9 Au18 Au17 103.8(2) 9_666 .
S9 Au18 Au20 101.1(2) 9_666 .
S9 Au18 Au22 97.66(19) 9_666 .
S9 Au18 Au23 158.6(2) 9_666 .
S9 Au18 Au24 116.4(2) 9_666 .
Au14 Au19 Au15 96.10(5) . .
Au14 Au19 Au20 59.58(4) . .
Au14 Au19 Au21 130.78(6) . .
Au14 Au19 Au22 60.49(5) . 9_666
Au14 Au19 Au23 86.34(5) . .
Au20 Au19 Au15 141.19(6) . .
Au20 Au19 Au21 71.22(4) . .
Au20 Au19 Au22 60.26(4) . 9_666
Au20 Au19 Au23 64.74(4) . .
Au21 Au19 Au15 123.77(6) . .
Au22 Au19 Au15 136.77(6) 9_666 .
Au22 Au19 Au21 97.07(5) 9_666 .
Au22 Au19 Au23 124.53(6) 9_666 .
Au23 Au19 Au15 85.50(5) . .
Au23 Au19 Au21 71.10(4) . .
S11 Au19 Au14 134.5(2) . .
S11 Au19 Au15 47.0(2) . .
S11 Au19 Au20 165.9(2) . .
S11 Au19 Au21 94.7(2) . .
S11 Au19 Au22 124.1(2) . 9_666
S11 Au19 Au23 111.0(2) . .
Au14 Au20 Au14 180.0 . 9_666
Au14 Au20 Au18 60.02(4) 9_666 9_666
Au14 Au20 Au18 119.98(4) 9_666 .
Au14 Au20 Au18 119.97(4) . 9_666
Au14 Au20 Au18 60.03(4) . .
Au14 Au20 Au19 119.94(4) . 9_666
Au14 Au20 Au19 60.06(4) 9_666 9_666
Au14 Au20 Au19 119.94(4) 9_666 .
Au14 Au20 Au19 60.06(4) . .
Au14 Au20 Au21 118.41(3) 9_666 9_666
Au14 Au20 Au21 61.59(3) 9_666 .
Au14 Au20 Au21 61.59(3) . 9_666
Au14 Au20 Au21 118.41(3) . .
Au14 Au20 Au22 119.46(4) . .
Au14 Au20 Au22 60.55(4) 9_666 .
Au14 Au20 Au22 60.54(4) . 9_666
Au14 Au20 Au22 119.46(4) 9_666 9_666
Au14 Au20 Au23 84.34(4) . .
Au14 Au20 Au23 84.34(4) 9_666 9_666
Au14 Au20 Au23 95.66(4) 9_666 .
Au14 Au20 Au23 95.66(4) . 9_666
Au18 Au20 Au18 180.00(3) 9_666 .
Au18 Au20 Au21 116.64(3) . .
Au18 Au20 Au21 63.36(3) 9_666 .
Au18 Au20 Au21 63.36(3) . 9_666
Au18 Au20 Au21 116.64(3) 9_666 9_666
Au19 Au20 Au18 88.53(4) 9_666 9_666
Au19 Au20 Au18 91.47(4) 9_666 .
Au19 Au20 Au18 91.47(4) . 9_666
Au19 Au20 Au18 88.53(4) . .
Au19 Au20 Au19 180.00(5) 9_666 .
Au19 Au20 Au21 121.65(3) . 9_666
Au19 Au20 Au21 58.35(3) . .
Au19 Au20 Au21 58.35(3) 9_666 9_666
Au19 Au20 Au21 121.65(3) 9_666 .
Au19 Au20 Au22 120.08(4) . .
Au19 Au20 Au22 59.92(4) 9_666 .
Au19 Au20 Au22 120.08(4) 9_666 9_666
Au19 Au20 Au22 59.92(4) . 9_666
Au19 Au20 Au23 60.48(4) . .
Au19 Au20 Au23 119.52(4) . 9_666
Au19 Au20 Au23 119.52(4) 9_666 .
Au19 Au20 Au23 60.48(4) 9_666 9_666
Au21 Au20 Au21 180.00(4) . 9_666
Au22 Au20 Au18 59.48(3) 9_666 9_666
Au22 Au20 Au18 120.52(3) . 9_666
Au22 Au20 Au18 59.48(3) . .
Au22 Au20 Au18 120.52(3) 9_666 .
Au22 Au20 Au21 89.46(4) . 9_666
Au22 Au20 Au21 90.55(4) 9_666 9_666
Au22 Au20 Au21 90.54(4) . .
Au22 Au20 Au21 89.45(4) 9_666 .
Au22 Au20 Au22 180.0 . 9_666
Au22 Au20 Au23 60.04(4) 9_666 9_666
Au22 Au20 Au23 119.97(4) . 9_666
Au22 Au20 Au23 60.03(4) . .
Au22 Au20 Au23 119.96(4) 9_666 .
Au23 Au20 Au18 51.47(3) 9_666 9_666
Au23 Au20 Au18 51.47(3) . .
Au23 Au20 Au18 128.53(3) 9_666 .
Au23 Au20 Au18 128.53(3) . 9_666
Au23 Au20 Au21 114.83(3) 9_666 .
Au23 Au20 Au21 65.17(3) . .
Au23 Au20 Au21 114.83(3) . 9_666
Au23 Au20 Au21 65.17(3) 9_666 9_666
Au23 Au20 Au23 180.0 9_666 .
Au14 Au21 Au20 49.09(3) 9_666 .
Au19 Au21 Au14 99.51(5) . 9_666
Au19 Au21 Au20 50.43(3) . .
S9 Au21 Au14 90.0(2) . 9_666
S9 Au21 Au19 97.8(2) . .
S9 Au21 Au20 96.79(19) . .
S9 Au21 S10 171.0(3) . .
S10 Au21 Au14 93.8(2) . 9_666
S10 Au21 Au19 89.6(2) . .
S10 Au21 Au20 91.83(19) . .
Au14 Au22 Au18 125.90(6) 9_666 .
Au14 Au22 Au23 97.82(5) 9_666 .
Au14 Au22 Au24 148.03(7) 9_666 .
Au18 Au22 Au24 62.34(6) . .
Au19 Au22 Au14 59.56(5) 9_666 9_666
Au19 Au22 Au18 95.79(5) 9_666 .
Au19 Au22 Au20 59.82(4) 9_666 .
Au19 Au22 Au23 124.15(6) 9_666 .
Au19 Au22 Au24 151.22(7) 9_666 .
Au20 Au22 Au14 59.13(4) . 9_666
Au20 Au22 Au18 66.82(4) . .
Au20 Au22 Au23 64.80(4) . .
Au20 Au22 Au24 119.53(7) . .
Au23 Au22 Au18 54.61(4) . .
Au23 Au22 Au24 60.04(6) . .
S16 Au22 Au14 132.9(2) . 9_666
S16 Au22 Au18 99.7(3) . .
S16 Au22 Au19 133.7(3) . 9_666
S16 Au22 Au20 163.6(3) . .
S16 Au22 Au23 100.1(3) . .
S16 Au22 Au24 44.1(3) . .
Au16 Au23 Au19 76.01(5) . .
Au16 Au23 Au20 100.20(5) . .
Au16 Au23 Au22 122.64(6) . .
Au16 Au23 Au24 91.43(7) . .
Au18 Au23 Au16 59.23(5) . .
Au18 Au23 Au19 94.43(5) . .
Au18 Au23 Au20 66.31(4) . .
Au18 Au23 Au22 63.41(5) . .
Au18 Au23 Au24 67.27(7) . .
Au19 Au23 Au20 54.78(3) . .
Au19 Au23 Au24 161.50(7) . .
Au20 Au23 Au24 115.96(7) . .
Au22 Au23 Au19 109.60(6) . .
Au22 Au23 Au20 55.17(4) . .
Au22 Au23 Au24 65.65(7) . .
S10 Au23 Au16 143.6(2) . .
S10 Au23 Au18 157.0(2) . .
S10 Au23 Au19 91.4(2) . .
S10 Au23 Au20 99.7(2) . .
S10 Au23 Au22 93.7(2) . .
S10 Au23 Au24 106.6(2) . .
Au17 Au24 Au22 112.30(10) . .
Au18 Au24 Au17 58.34(6) . .
Au18 Au24 Au22 54.01(6) . .
Au23 Au24 Au17 85.00(8) . .
Au23 Au24 Au18 50.19(6) . .
Au23 Au24 Au22 54.31(6) . .
S15 Au24 Au17 45.6(3) . .
S15 Au24 Au18 99.3(3) . .
S15 Au24 Au22 148.8(3) . .
S15 Au24 Au23 97.2(3) . .
S15 Au24 S16 164.9(4) . .
S16 Au24 Au17 142.1(3) . .
S16 Au24 Au18 94.1(3) . .
S16 Au24 Au22 46.3(2) . .
S16 Au24 Au23 96.7(2) . .
Au21 S9 Au18 93.7(3) . 9_666
C91 S9 Au18 111.0(12) . 9_666
C91 S9 Au21 109.0(12) . .
Au21 S10 Au23 95.6(3) . .
C101 S10 Au21 98.6(15) . .
C101 S10 Au23 104.6(14) . .
Au15 S11 Au19 83.3(3) . .
C111 S11 Au15 105.1(13) . .
C111 S11 Au19 106.4(12) . .
Au15 S12 Au16 75.0(3) . .
C121 S12 Au15 104.6(17) . .
C121 S12 Au16 108(2) . .
Au13 S13 Au14 91.4(3) . .
C131 S13 Au13 113.6(18) . .
C131 S13 Au14 110.4(14) . .
Au13 S14 Au17 100.0(4) . .
C141 S14 Au13 105(2) . .
C141 S14 Au17 102(2) . .
Au24 S15 Au17 92.8(5) . .
C151 S15 Au17 107(2) . .
C151 S15 Au24 98(2) . .
Au24 S16 Au22 89.6(4) . .
C161 S16 Au22 104.4(14) . .
C161 S16 Au24 100.7(18) . .
S9 C91 H91 109.5 . .
C92 C91 S9 110(2) . .
C92 C91 H91 109.5 . .
C96 C91 S9 107(2) . .
C96 C91 H91 109.5 . .
C96 C91 C92 111(3) . .
C91 C92 H92A 109.4 . .
C91 C92 H92B 109.4 . .
H92A C92 H92B 108.0 . .
C93 C92 C91 111(3) . .
C93 C92 H92A 109.4 . .
C93 C92 H92B 109.4 . .
C92 C93 H93A 108.8 . .
C92 C93 H93B 108.8 . .
C92 C93 C94 114(4) . .
H93A C93 H93B 107.6 . .
C94 C93 H93A 108.8 . .
C94 C93 H93B 108.8 . .
C93 C94 H94A 109.7 . .
C93 C94 H94B 109.7 . .
C93 C94 C95 110(3) . .
H94A C94 H94B 108.2 . .
C95 C94 H94A 109.7 . .
C95 C94 H94B 109.7 . .
C94 C95 H95A 109.4 . .
C94 C95 H95B 109.4 . .
H95A C95 H95B 108.0 . .
C96 C95 C94 111(4) . .
C96 C95 H95A 109.4 . .
C96 C95 H95B 109.4 . .
C91 C96 C95 112(4) . .
C91 C96 H96A 109.2 . .
C91 C96 H96B 109.2 . .
C95 C96 H96A 109.2 . .
C95 C96 H96B 109.2 . .
H96A C96 H96B 107.9 . .
S10 C101 H101 111.3 . .
C102 C101 S10 108(3) . .
C102 C101 H101 111.3 . .
C102 C101 C106 104(4) . .
C106 C101 S10 110(3) . .
C106 C101 H101 111.3 . .
C101 C102 H10A 107.9 . .
C101 C102 H10B 107.9 . .
C101 C102 C103 118(4) . .
H10A C102 H10B 107.2 . .
C103 C102 H10A 107.9 . .
C103 C102 H10B 107.9 . .
C102 C103 H10C 109.0 . .
C102 C103 H10D 109.0 . .
H10C C103 H10D 107.8 . .
C104 C103 C102 113(4) . .
C104 C103 H10C 109.0 . .
C104 C103 H10D 109.0 . .
C103 C104 H10E 109.5 . .
C103 C104 H10F 109.5 . .
C103 C104 C105 111(4) . .
H10E C104 H10F 108.1 . .
C105 C104 H10E 109.5 . .
C105 C104 H10F 109.5 . .
C104 C105 H10G 110.0 . .
C104 C105 H10H 110.0 . .
C104 C105 C106 108(4) . .
H10G C105 H10H 108.4 . .
C106 C105 H10G 110.0 . .
C106 C105 H10H 110.0 . .
C101 C106 C105 114(4) . .
C101 C106 H10I 108.7 . .
C101 C106 H10J 108.7 . .
C105 C106 H10I 108.7 . .
C105 C106 H10J 108.7 . .
H10I C106 H10J 107.6 . .
S11 C111 H111 107.4 . .
C112 C111 S11 116(3) . .
C112 C111 H111 107.4 . .
C112 C111 C116 113(3) . .
C116 C111 S11 105(3) . .
C116 C111 H111 107.4 . .
C111 C112 H11A 109.9 . .
C111 C112 H11B 109.9 . .
C111 C112 C113 109(3) . .
H11A C112 H11B 108.3 . .
C113 C112 H11A 109.9 . .
C113 C112 H11B 109.9 . .
C112 C113 H11C 110.1 . .
C112 C113 H11D 110.1 . .
C112 C113 C114 108(4) . .
H11C C113 H11D 108.4 . .
C114 C113 H11C 110.1 . .
C114 C113 H11D 110.1 . .
C113 C114 H11E 108.7 . .
C113 C114 H11F 108.7 . .
H11E C114 H11F 107.6 . .
C115 C114 C113 114(4) . .
C115 C114 H11E 108.7 . .
C115 C114 H11F 108.7 . .
C114 C115 H11G 109.7 . .
C114 C115 H11H 109.7 . .
C114 C115 C116 110(4) . .
H11G C115 H11H 108.2 . .
C116 C115 H11G 109.7 . .
C116 C115 H11H 109.7 . .
C111 C116 C115 105(3) . .
C111 C116 H11I 110.7 . .
C111 C116 H11J 110.7 . .
C115 C116 H11I 110.7 . .
C115 C116 H11J 110.7 . .
H11I C116 H11J 108.8 . .
S12 C121 H121 102.9 . .
C122 C121 S12 109(4) . .
C122 C121 H121 102.9 . .
C122 C121 C126 116(5) . .
C126 C121 S12 121(4) . .
C126 C121 H121 102.9 . .
C121 C122 H12C 108.9 . .
C121 C122 H12D 108.9 . .
C121 C122 C123 114(5) . .
H12C C122 H12D 107.7 . .
C123 C122 H12C 108.9 . .
C123 C122 H12D 108.9 . .
C122 C123 H12E 109.1 . .
C122 C123 H12F 109.1 . .
H12E C123 H12F 107.8 . .
C124 C123 C122 112(4) . .
C124 C123 H12E 109.1 . .
C124 C123 H12F 109.1 . .
C123 C124 H12G 109.5 . .
C123 C124 H12H 109.5 . .
H12G C124 H12H 108.1 . .
C125 C124 C123 111(5) . .
C125 C124 H12G 109.5 . .
C125 C124 H12H 109.5 . .
C124 C125 H12I 107.2 . .
C124 C125 H12J 107.2 . .
C124 C125 C126 120(5) . .
H12I C125 H12J 106.8 . .
C126 C125 H12I 107.2 . .
C126 C125 H12J 107.2 . .
C121 C126 C125 112(4) . .
C121 C126 H12K 109.1 . .
C121 C126 H12L 109.1 . .
C125 C126 H12K 109.1 . .
C125 C126 H12L 109.1 . .
H12K C126 H12L 107.9 . .
S13 C131 H131 113.1 . .
C132 C131 S13 107(3) . .
C132 C131 H131 113.1 . .
C136 C131 S13 101(3) . .
C136 C131 H131 113.1 . .
C136 C131 C132 108(5) . .
C131 C132 H13C 110.1 . .
C131 C132 H13D 110.1 . .
C131 C132 C133 108(4) . .
H13C C132 H13D 108.5 . .
C133 C132 H13C 110.1 . .
C133 C132 H13D 110.1 . .
C132 C133 H13E 110.0 . .
C132 C133 H13F 110.0 . .
H13E C133 H13F 108.3 . .
C134 C133 C132 109(5) . .
C134 C133 H13E 110.0 . .
C134 C133 H13F 110.0 . .
C133 C134 H13G 109.3 . .
C133 C134 H13H 109.3 . .
C133 C134 C135 112(5) . .
H13G C134 H13H 107.9 . .
C135 C134 H13G 109.3 . .
C135 C134 H13H 109.3 . .
C134 C135 H13I 110.6 . .
C134 C135 H13J 110.6 . .
C134 C135 C136 106(4) . .
H13I C135 H13J 108.7 . .
C136 C135 H13I 110.6 . .
C136 C135 H13J 110.6 . .
C131 C136 C135 103(4) . .
C131 C136 H13K 111.2 . .
C131 C136 H13L 111.2 . .
C135 C136 H13K 111.2 . .
C135 C136 H13L 111.2 . .
H13K C136 H13L 109.1 . .
S14 C141 H141 111.9 . .
C142 C141 S14 106(5) . .
C142 C141 H141 111.9 . .
C142 C141 C146 111(6) . .
C146 C141 S14 104(4) . .
C146 C141 H141 111.9 . .
C141 C142 H14C 111.0 . .
C141 C142 H14D 111.0 . .
C141 C142 C143 104(5) . .
H14C C142 H14D 109.0 . .
C143 C142 H14C 111.0 . .
C143 C142 H14D 111.0 . .
C142 C143 H14E 110.3 . .
C142 C143 H14F 110.3 . .
C142 C143 C144 107(5) . .
H14E C143 H14F 108.6 . .
C144 C143 H14E 110.3 . .
C144 C143 H14F 110.3 . .
C143 C144 H14G 111.2 . .
C143 C144 H14H 111.2 . .
C143 C144 C145 103(6) . .
H14G C144 H14H 109.1 . .
C145 C144 H14G 111.2 . .
C145 C144 H14H 111.2 . .
C144 C145 H14I 115.7 . .
C144 C145 H14J 115.7 . .
C144 C145 C146 77(5) . .
H14I C145 H14J 112.7 . .
C146 C145 H14I 115.7 . .
C146 C145 H14J 115.7 . .
C141 C146 C145 100(5) . .
C141 C146 H14K 111.8 . .
C141 C146 H14L 111.8 . .
C145 C146 H14K 111.8 . .
C145 C146 H14L 111.8 . .
H14K C146 H14L 109.5 . .
S15 C151 H151 110.6 . .
C152 C151 S15 114(4) . .
C152 C151 H151 110.6 . .
C152 C151 C156 108(6) . .
C156 C151 S15 103(5) . .
C156 C151 H151 110.6 . .
C151 C152 H15C 107.3 . .
C151 C152 H15D 107.3 . .
C151 C152 C153 120(5) . .
H15C C152 H15D 106.9 . .
C153 C152 H15C 107.3 . .
C153 C152 H15D 107.3 . .
C152 C153 H15E 111.0 . .
C152 C153 H15F 111.0 . .
C152 C153 C154 104(6) . .
H15E C153 H15F 109.0 . .
C154 C153 H15E 111.0 . .
C154 C153 H15F 111.0 . .
C153 C154 H15G 108.1 . .
C153 C154 H15H 108.1 . .
C153 C154 C155 117(5) . .
H15G C154 H15H 107.3 . .
C155 C154 H15G 108.1 . .
C155 C154 H15H 108.1 . .
C154 C155 H15I 111.3 . .
C154 C155 H15J 111.3 . .
H15I C155 H15J 109.2 . .
C156 C155 C154 103(5) . .
C156 C155 H15I 111.3 . .
C156 C155 H15J 111.3 . .
C151 C156 H15K 107.9 . .
C151 C156 H15L 107.9 . .
C155 C156 C151 118(6) . .
C155 C156 H15K 107.9 . .
C155 C156 H15L 107.9 . .
H15K C156 H15L 107.2 . .
S16 C161 H161 105.1 . .
C162 C161 S16 109(3) . .
C162 C161 H161 105.1 . .
C166 C161 S16 112(4) . .
C166 C161 H161 105.1 . .
C166 C161 C162 120(4) . .
C161 C162 H16C 110.5 . .
C161 C162 H16D 110.5 . .
C161 C162 C163 106(4) . .
H16C C162 H16D 108.6 . .
C163 C162 H16C 110.5 . .
C163 C162 H16D 110.5 . .
C162 C163 H16E 110.8 . .
C162 C163 H16F 110.8 . .
H16E C163 H16F 108.8 . .
C164 C163 C162 105(5) . .
C164 C163 H16E 110.8 . .
C164 C163 H16F 110.8 . .
C163 C164 H16G 109.5 . .
C163 C164 H16H 109.5 . .
H16G C164 H16H 108.1 . .
C165 C164 C163 111(5) . .
C165 C164 H16G 109.5 . .
C165 C164 H16H 109.5 . .
C164 C165 H16I 109.2 . .
C164 C165 H16J 109.2 . .
C164 C165 C166 112(4) . .
H16I C165 H16J 107.9 . .
C166 C165 H16I 109.2 . .
C166 C165 H16J 109.2 . .
C161 C166 C165 114(5) . .
C161 C166 H16K 108.8 . .
C161 C166 H16L 108.8 . .
C165 C166 H16K 108.8 . .
C165 C166 H16L 108.8 . .
H16K C166 H16L 107.7 . .
C301 N1 C301 115(5) 3_656 .
C301 N1 C309 113(2) 3_656 3_656
C301 N1 C309 103(2) 3_656 .
C301 N1 C309 113(2) . .
C301 N1 C309 103(2) . 3_656
C309 N1 C309 108(4) . 3_656
N1 C301 C302 112(3) . .
C301 C302 C303 111(3) . .
N1 C309 C310 115(3) . .
C311 C310 C309 113(4) . .
C310 C311 C312 116(5) . .
C201 N2 C201 120(5) 8_455 .
C209 N2 C201 108(3) 8_455 .
C209 N2 C201 104(2) 8_455 8_455
C209 N2 C201 104(2) . .
C209 N2 C201 108(3) . 8_455
C209 N2 C209 112(5) 8_455 .
C202 C201 N2 110(3) . .
N2 C209 C210 113(3) . .
C211 C210 C209 113(4) . .
C210 C211 C212 116(5) . .
C203 C202 C201 111(4) . .
C203 C204 C205 130(6) . .
C204 C203 C202 118(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Au2 2.893(2) .
Au1 Au8 3.080(2) 13_656
Au1 S1 2.271(9) .
Au1 S2 2.309(10) .
Au2 Au3 2.645(2) .
Au2 Au4 2.685(2) .
Au2 Au7 3.261(2) 13_656
Au2 Au10 3.203(2) 13_656
Au2 Au11 2.932(2) 13_656
Au2 Cu10 3.203(2) 13_656
Au2 Cu11 2.932(2) 13_656
Au2 S2 2.385(10) .
Au3 Au4 2.6772(19) .
Au3 Au6 3.1335(13) .
Au3 Au7 2.9358(18) 13_656
Au3 Au9 2.9299(18) 13_656
Au3 Au10 3.196(2) 13_656
Au3 Au11 3.094(2) 13_656
Au3 Au12 3.242(4) 13_656
Au3 Cu10 3.196(2) 13_656
Au3 Cu11 3.094(2) 13_656
Au3 S4 2.375(9) 13_656
Au4 Au6 3.0004(15) .
Au4 Au8 2.9098(18) 13_656
Au4 Au9 2.883(2) 13_656
Au4 Au12 3.112(3) 13_656
Au4 Cu12 3.112(3) 13_656
Au4 S3 2.342(9) .
Au5 Au6 3.3796(13) .
Au5 Au7 3.217(2) .
Au5 Au8 2.9796(18) 13_656
Au5 S3 2.321(10) .
Au5 S4 2.287(9) .
Au6 Au3 3.1334(13) 13_656
Au6 Au4 3.0003(15) 13_656
Au6 Au5 3.3797(13) 13_656
Au6 Au7 2.6992(12) 13_656
Au6 Au7 2.6993(13) .
Au6 Au8 2.7385(14) .
Au6 Au8 2.7385(14) 13_656
Au6 Au9 2.7367(13) 13_656
Au6 Au9 2.7369(12) .
Au7 Au2 3.261(2) 13_656
Au7 Au3 2.9355(18) 13_656
Au7 Au8 2.7240(18) .
Au7 Au9 2.7487(18) 13_656
Au7 Au10 3.328(2) .
Au7 S5 2.324(8) .
Au8 Au1 3.080(2) 13_656
Au8 Au4 2.9095(18) 13_656
Au8 Au5 2.9795(18) 13_656
Au8 Au9 2.719(2) 13_656
Au8 Cu1 3.080(2) 13_656
Au8 S1 2.362(9) 13_656
Au9 Au3 2.9298(18) 13_656
Au9 Au4 2.882(2) 13_656
Au9 Au7 2.7488(18) 13_656
Au9 Au8 2.719(2) 13_656
Au9 Au12 3.226(3) .
Au9 S8 2.343(9) .
Au10 Au2 3.203(2) 13_656
Au10 Au3 3.196(2) 13_656
Au10 S5 2.289(11) .
Au10 S6 2.308(12) .
Au11 Au2 2.932(2) 13_656
Au11 Au3 3.094(2) 13_656
Au11 Au12 3.272(4) .
Au11 S6 2.251(15) .
Au11 S7 2.310(14) .
Au12 Au3 3.242(4) 13_656
Au12 Au4 3.112(3) 13_656
Au12 S7 2.196(14) .
Au12 S8 2.227(12) .
S1 Au8 2.362(9) 13_656
S1 C11 1.87(3) .
S2 C21 1.80(5) .
S3 C31 1.88(5) .
S4 Au3 2.375(8) 13_656
S4 C41 1.88(3) .
S5 C51 1.82(5) .
S6 C61 1.93(7) .
S7 C71 1.82(4) .
S8 C81 1.92(5) .
C11 H11 0.9900 .
C11 C12 1.55(5) .
C11 C16 1.46(5) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 C13 1.59(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 C14 1.48(5) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 C15 1.51(5) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 C16 1.51(5) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C21 H21 0.9900 .
C21 C22 1.35(4) .
C21 C26 1.34(4) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 C23 1.60(7) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 C24 1.29(7) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 C25 1.49(7) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 C26 1.61(7) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C31 H31 0.9900 .
C31 C32 1.40(6) .
C31 C36 1.51(6) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 C33 1.65(6) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 C34 1.68(7) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 C35 1.36(6) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 C36 1.50(6) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C41 H41 0.9900 .
C41 C42 1.53(5) .
C41 C46 1.48(5) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 C43 1.50(5) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 C44 1.54(5) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 C45 1.52(5) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 C46 1.49(5) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C51 H51 0.9900 .
C51 C52 1.56(6) .
C51 C56 1.39(7) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 C53 1.63(7) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 C54 1.54(8) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 C55 1.45(6) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 C56 1.63(6) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C61 H61 0.9900 .
C61 C62 1.25(10) .
C61 C66 1.48(9) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 C63 1.81(8) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 C64 1.53(10) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 C65 1.45(10) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 C66 1.48(7) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C71 H71 0.9900 .
C71 C72 1.53(6) .
C71 C76 1.43(7) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 C73 1.50(6) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 C74 1.47(8) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 C75 1.49(7) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 C76 1.49(6) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C81 H81 0.9900 .
C81 C82 1.55(7) .
C81 C86 1.45(7) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 C83 1.50(7) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 C84 1.52(5) .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 C85 1.52(5) .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 C86 1.55(6) .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
Au13 Au14 3.3091(19) .
Au13 Au16 3.144(2) .
Au13 Au18 3.1915(19) .
Au13 S13 2.297(10) .
Au13 S14 2.280(12) .
Au14 Au16 3.2440(19) .
Au14 Au18 2.9423(18) .
Au14 Au19 2.7224(17) .
Au14 Au20 2.7090(12) .
Au14 Au21 3.1530(18) 9_666
Au14 Au22 2.7480(17) 9_666
Au14 S13 2.325(8) .
Au15 Au16 2.862(2) .
Au15 Au19 3.087(2) .
Au15 S11 2.272(9) .
Au15 S12 2.298(9) .
Au16 Au17 2.925(2) .
Au16 Au18 2.6492(19) .
Au16 Au23 2.6883(18) .
Au16 S12 2.405(9) .
Au17 Au18 3.132(2) .
Au17 Au24 3.217(3) .
Au17 S14 2.284(12) .
Au17 S15 2.300(12) .
Au18 Au20 3.1284(12) .
Au18 Au22 2.9315(17) .
Au18 Au23 2.6726(17) .
Au18 Au24 3.209(3) .
Au18 S9 2.381(8) 9_666
Au19 Au20 2.7304(13) .
Au19 Au21 3.0155(17) .
Au19 Au22 2.7329(19) 9_666
Au19 Au23 2.9085(18) .
Au19 S11 2.373(8) .
Au20 Au14 2.7091(12) 9_666
Au20 Au18 3.1284(12) 9_666
Au20 Au19 2.7304(13) 9_666
Au20 Au21 3.3534(12) .
Au20 Au21 3.3535(12) 9_666
Au20 Au22 2.7424(13) .
Au20 Au22 2.7424(13) 9_666
Au20 Au23 3.0226(14) 9_666
Au20 Au23 3.0227(14) .
Au21 Au14 3.1530(18) 9_666
Au21 S9 2.294(9) .
Au21 S10 2.303(9) .
Au22 Au14 2.7483(17) 9_666
Au22 Au19 2.7331(19) 9_666
Au22 Au23 2.8941(19) .
Au22 Au24 3.247(3) .
Au22 S16 2.348(9) .
Au23 Au24 3.087(3) .
Au23 S10 2.347(8) .
Au24 S15 2.139(14) .
Au24 S16 2.259(11) .
S9 Au18 2.381(8) 9_666
S9 C91 1.81(3) .
S10 C101 1.85(4) .
S11 C111 1.85(4) .
S12 C121 1.81(4) .
S13 C131 1.84(4) .
S14 C141 1.83(6) .
S15 C151 1.80(5) .
S16 C161 1.85(4) .
C91 H91 0.9900 .
C91 C92 1.57(5) .
C91 C96 1.49(5) .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 C93 1.47(5) .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 C94 1.55(5) .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 C95 1.55(5) .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 C96 1.50(5) .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C101 H101 0.9900 .
C101 C102 1.47(5) .
C101 C106 1.48(5) .
C102 H10A 0.9800 .
C102 H10B 0.9800 .
C102 C103 1.47(5) .
C103 H10C 0.9800 .
C103 H10D 0.9800 .
C103 C104 1.46(6) .
C104 H10E 0.9800 .
C104 H10F 0.9800 .
C104 C105 1.51(6) .
C105 H10G 0.9800 .
C105 H10H 0.9800 .
C105 C106 1.54(6) .
C106 H10I 0.9800 .
C106 H10J 0.9800 .
C111 H111 0.9900 .
C111 C112 1.47(5) .
C111 C116 1.55(5) .
C112 H11A 0.9800 .
C112 H11B 0.9800 .
C112 C113 1.53(5) .
C113 H11C 0.9800 .
C113 H11D 0.9800 .
C113 C114 1.54(6) .
C114 H11E 0.9800 .
C114 H11F 0.9800 .
C114 C115 1.46(5) .
C115 H11G 0.9800 .
C115 H11H 0.9800 .
C115 C116 1.57(5) .
C116 H11I 0.9800 .
C116 H11J 0.9800 .
C121 H121 0.9900 .
C121 C122 1.35(6) .
C121 C126 1.42(6) .
C122 H12C 0.9800 .
C122 H12D 0.9800 .
C122 C123 1.62(6) .
C123 H12E 0.9800 .
C123 H12F 0.9800 .
C123 C124 1.49(6) .
C124 H12G 0.9800 .
C124 H12H 0.9800 .
C124 C125 1.31(6) .
C125 H12I 0.9800 .
C125 H12J 0.9800 .
C125 C126 1.52(6) .
C126 H12K 0.9800 .
C126 H12L 0.9800 .
C131 H131 0.9900 .
C131 C132 1.50(5) .
C131 C136 1.40(6) .
C132 H13C 0.9800 .
C132 H13D 0.9800 .
C132 C133 1.63(6) .
C133 H13E 0.9800 .
C133 H13F 0.9800 .
C133 C134 1.42(7) .
C134 H13G 0.9800 .
C134 H13H 0.9800 .
C134 C135 1.46(6) .
C135 H13I 0.9800 .
C135 H13J 0.9800 .
C135 C136 1.75(6) .
C136 H13K 0.9800 .
C136 H13L 0.9800 .
C141 H141 0.9900 .
C141 C142 1.46(7) .
C141 C146 1.52(7) .
C142 H14C 0.9800 .
C142 H14D 0.9800 .
C142 C143 1.54(7) .
C143 H14E 0.9800 .
C143 H14F 0.9800 .
C143 C144 1.57(8) .
C144 H14G 0.9800 .
C144 H14H 0.9800 .
C144 C145 1.58(9) .
C145 H14I 0.9800 .
C145 H14J 0.9800 .
C145 C146 1.84(8) .
C146 H14K 0.9800 .
C146 H14L 0.9800 .
C151 H151 0.9900 .
C151 C152 1.40(7) .
C151 C156 1.50(8) .
C152 H15C 0.9800 .
C152 H15D 0.9800 .
C152 C153 1.44(6) .
C153 H15E 0.9800 .
C153 H15F 0.9800 .
C153 C154 1.54(9) .
C154 H15G 0.9800 .
C154 H15H 0.9800 .
C154 C155 1.75(7) .
C155 H15I 0.9800 .
C155 H15J 0.9800 .
C155 C156 1.49(6) .
C156 H15K 0.9800 .
C156 H15L 0.9800 .
C161 H161 0.9900 .
C161 C162 1.53(5) .
C161 C166 1.41(6) .
C162 H16C 0.9800 .
C162 H16D 0.9800 .
C162 C163 1.62(6) .
C163 H16E 0.9800 .
C163 H16F 0.9800 .
C163 C164 1.55(7) .
C164 H16G 0.9800 .
C164 H16H 0.9800 .
C164 C165 1.49(6) .
C165 H16I 0.9800 .
C165 H16J 0.9800 .
C165 C166 1.50(6) .
C166 H16K 0.9800 .
C166 H16L 0.9800 .
N1 C301 1.51(4) .
N1 C301 1.51(4) 3_656
N1 C309 1.57(5) 3_656
N1 C309 1.57(5) .
C301 C302 1.58(4) .
C302 C303 1.58(4) .
C309 C310 1.59(6) .
C310 C311 1.46(6) .
C311 C312 1.59(8) .
N2 C201 1.58(5) 8_455
N2 C201 1.58(5) .
N2 C209 1.54(5) 8_455
N2 C209 1.54(5) .
C201 C202 1.51(3) .
C209 C210 1.58(6) .
C210 C211 1.52(6) .
C211 C212 1.68(9) .
C202 C203 1.51(3) .
C204 C203 1.50(3) .
C204 C205 1.51(3) .
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
Au1 S1 C11 C12 86(3) .
Au1 S1 C11 C16 -39(3) .
Au1 S2 C21 C22 -172(5) .
Au1 S2 C21 C26 39(7) .
Au2 S2 C21 C22 -93(6) .
Au2 S2 C21 C26 118(7) .
Au3 S4 C41 C42 175(2) 13_656
Au3 S4 C41 C46 -62(2) 13_656
Au4 S3 C31 C32 61(4) .
Au4 S3 C31 C36 -171(3) .
Au5 S3 C31 C32 161(4) .
Au5 S3 C31 C36 -71(4) .
Au5 S4 C41 C42 72(3) .
Au5 S4 C41 C46 -164(2) .
Au7 S5 C51 C52 167(3) .
Au7 S5 C51 C56 63(4) .
Au8 S1 C11 C12 175(2) 13_656
Au8 S1 C11 C16 49(3) 13_656
Au10 S5 C51 C52 67(4) .
Au10 S5 C51 C56 -38(4) .
Au11 S7 C71 C72 -50(5) .
Au11 S7 C71 C76 72(4) .
Au12 S7 C71 C72 47(5) .
Au12 S7 C71 C76 169(4) .
S1 C11 C12 C13 176(3) .
S1 C11 C16 C15 -180(3) .
S2 C21 C22 C23 -177(5) .
S2 C21 C26 C25 -180(5) .
S3 C31 C32 C33 179(4) .
S3 C31 C36 C35 -174(4) .
S4 C41 C42 C43 172(3) .
S4 C41 C46 C45 -174(3) .
S5 C51 C52 C53 -180(4) .
S5 C51 C56 C55 180(3) .
S6 C61 C62 C63 176(5) .
S6 C61 C66 C65 170(6) .
S7 C71 C72 C73 179(5) .
S7 C71 C76 C75 176(4) .
S8 C81 C82 C83 -178(5) .
S8 C81 C86 C85 172(5) .
C11 C12 C13 C14 57(4) .
C12 C11 C16 C15 59(4) .
C12 C13 C14 C15 -61(4) .
C13 C14 C15 C16 58(4) .
C14 C15 C16 C11 -55(4) .
C16 C11 C12 C13 -58(4) .
C21 C22 C23 C24 34(12) .
C22 C21 C26 C25 34(13) .
C22 C23 C24 C25 -42(12) .
C23 C24 C25 C26 43(12) .
C24 C25 C26 C21 -37(11) .
C26 C21 C22 C23 -32(12) .
C31 C32 C33 C34 -60(6) .
C32 C31 C36 C35 -52(7) .
C32 C33 C34 C35 62(6) .
C33 C34 C35 C36 -64(8) .
C34 C35 C36 C31 58(8) .
C36 C31 C32 C33 58(7) .
C41 C42 C43 C44 -53(4) .
C42 C41 C46 C45 -53(4) .
C42 C43 C44 C45 56(5) .
C43 C44 C45 C46 -53(5) .
C44 C45 C46 C41 52(5) .
C46 C41 C42 C43 52(4) .
C51 C52 C53 C54 77(6) .
C52 C51 C56 C55 72(5) .
C52 C53 C54 C55 -76(6) .
C53 C54 C55 C56 69(6) .
C54 C55 C56 C51 -77(7) .
C56 C51 C52 C53 -69(6) .
C61 C62 C63 C64 65(11) .
C62 C61 C66 C65 60(12) .
C62 C63 C64 C65 -65(10) .
C63 C64 C65 C66 69(12) .
C64 C65 C66 C61 -51(12) .
C66 C61 C62 C63 -69(11) .
C71 C72 C73 C74 -46(9) .
C72 C71 C76 C75 -58(7) .
C72 C73 C74 C75 48(8) .
C73 C74 C75 C76 -55(9) .
C74 C75 C76 C71 60(8) .
C76 C71 C72 C73 53(8) .
C81 C82 C83 C84 51(8) .
C82 C81 C86 C85 45(10) .
C82 C83 C84 C85 -59(9) .
C83 C84 C85 C86 47(9) .
C84 C85 C86 C81 -36(9) .
C86 C81 C82 C83 -52(9) .
Au13 S13 C131 C132 -77(4) .
Au13 S13 C131 C136 37(4) .
Au13 S14 C141 C142 -174(4) .
Au13 S14 C141 C146 69(5) .
Au14 S13 C131 C132 -178(3) .
Au14 S13 C131 C136 -64(4) .
Au15 S11 C111 C112 -41(3) .
Au15 S11 C111 C116 84(3) .
Au15 S12 C121 C122 -175(5) .
Au15 S12 C121 C126 -37(6) .
Au16 S12 C121 C122 -96(5) .
Au16 S12 C121 C126 42(6) .
Au17 S14 C141 C142 -70(5) .
Au17 S14 C141 C146 173(4) .
Au17 S15 C151 C152 48(7) .
Au17 S15 C151 C156 -69(4) .
Au18 S9 C91 C92 176(2) 9_666
Au18 S9 C91 C96 -63(2) 9_666
Au19 S11 C111 C112 46(3) .
Au19 S11 C111 C116 172(2) .
Au21 S9 C91 C92 74(2) .
Au21 S9 C91 C96 -164(2) .
Au21 S10 C101 C102 176(3) .
Au21 S10 C101 C106 -71(4) .
Au22 S16 C161 C162 153(4) .
Au22 S16 C161 C166 -72(4) .
Au23 S10 C101 C102 78(3) .
Au23 S10 C101 C106 -169(3) .
Au24 S15 C151 C152 -47(7) .
Au24 S15 C151 C156 -164(4) .
Au24 S16 C161 C162 61(4) .
Au24 S16 C161 C166 -165(4) .
S9 C91 C92 C93 172(3) .
S9 C91 C96 C95 -176(2) .
S10 C101 C102 C103 172(4) .
S10 C101 C106 C105 -174(4) .
S11 C111 C112 C113 -176(3) .
S11 C111 C116 C115 171(3) .
S12 C121 C122 C123 -174(4) .
S12 C121 C126 C125 180(5) .
S13 C131 C132 C133 176(4) .
S13 C131 C136 C135 179(3) .
S14 C141 C142 C143 -170(5) .
S14 C141 C146 C145 -167(4) .
S15 C151 C152 C153 -180(6) .
S15 C151 C156 C155 180(5) .
S16 C161 C162 C163 -178(4) .
S16 C161 C166 C165 -175(4) .
C91 C92 C93 C94 -52(5) .
C92 C91 C96 C95 -56(4) .
C92 C93 C94 C95 53(5) .
C93 C94 C95 C96 -54(5) .
C94 C95 C96 C91 58(4) .
C96 C91 C92 C93 53(4) .
C101 C102 C103 C104 -54(7) .
C102 C101 C106 C105 -58(6) .
C102 C103 C104 C105 50(7) .
C103 C104 C105 C106 -53(7) .
C104 C105 C106 C101 61(7) .
C106 C101 C102 C103 55(6) .
C111 C112 C113 C114 -56(5) .
C112 C111 C116 C115 -61(4) .
C112 C113 C114 C115 58(5) .
C113 C114 C115 C116 -59(5) .
C114 C115 C116 C111 57(5) .
C116 C111 C112 C113 62(4) .
C121 C122 C123 C124 -45(9) .
C122 C121 C126 C125 -45(9) .
C122 C123 C124 C125 44(9) .
C123 C124 C125 C126 -48(10) .
C124 C125 C126 C121 48(10) .
C126 C121 C122 C123 46(9) .
C131 C132 C133 C134 -59(6) .
C132 C131 C136 C135 -69(5) .
C132 C133 C134 C135 60(7) .
C133 C134 C135 C136 -63(7) .
C134 C135 C136 C131 66(6) .
C136 C131 C132 C133 68(6) .
C141 C142 C143 C144 53(8) .
C142 C141 C146 C145 80(7) .
C142 C143 C144 C145 -85(7) .
C143 C144 C145 C146 88(5) .
C144 C145 C146 C141 -85(6) .
C146 C141 C142 C143 -58(8) .
C151 C152 C153 C154 61(10) .
C152 C151 C156 C155 59(8) .
C152 C153 C154 C155 -48(8) .
C153 C154 C155 C156 45(8) .
C154 C155 C156 C151 -48(8) .
C156 C151 C152 C153 -66(10) .
C161 C162 C163 C164 -57(6) .
C162 C161 C166 C165 -46(8) .
C162 C163 C164 C165 65(6) .
C163 C164 C165 C166 -59(8) .
C164 C165 C166 C161 46(8) .
C166 C161 C162 C163 52(7) .
N1 C301 C302 C303 164(4) .
N1 C309 C310 C311 172(5) .
C301 N1 C301 C302 55(3) 3_656
C301 N1 C309 C310 179(4) 3_656
C301 N1 C309 C310 -56(5) .
C309 N1 C301 C302 179(3) 3_656
C309 N1 C301 C302 -63(5) .
C309 N1 C309 C310 58(3) 3_656
C309 C310 C311 C312 175(6) .
N2 C201 C202 C203 -172(4) .
N2 C209 C210 C211 -168(5) .
C201 N2 C201 C202 50(3) 8_455
C201 N2 C209 C210 178(4) .
C201 N2 C209 C210 -54(5) 8_455
C201 C202 C203 C204 177(5) .
C209 N2 C201 C202 171(4) .
C209 N2 C201 C202 -69(5) 8_455
C209 N2 C209 C210 61(3) 8_455
C209 C210 C211 C212 172(7) .
C205 C204 C203 C202 180(6) .
