#------------------------------------------------------------------------------
#$Date: 2020-09-04 03:51:31 +0300 (Fri, 04 Sep 2020) $
#$Revision: 255878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/04/8000448.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_8000448
loop_
_publ_author_name
'Li, Yingwei'
'Taylor, Michael G.'
'Luo, Tian-Yi'
'Song, Yongbo'
'Rosi, Nathaniel L.'
'Mpourmpakis, Giannis'
'Jin, Rongchao'
_publ_section_title
;
 Heteroatom Tracing Reveals the 30-Atom Au-Ag Bimetallic Nanocluster as a
 Dimeric Structure.
;
_journal_issue                   17
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              7307
_journal_page_last               7312
_journal_paper_doi               10.1021/acs.jpclett.0c01977
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C72 H162 Ag2.69 Au27.31 S18'
_chemical_formula_sum            'C72 H162 Ag2.68 Au27.31 S18'
_chemical_formula_weight         7274.86
_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     dual
_audit_creation_date             2018-10-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.777(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2662(5)
_cell_length_b                   51.5233(15)
_cell_length_c                   17.4781(5)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    230
_cell_measurement_theta_max      51.025
_cell_measurement_theta_min      3.02
_cell_volume                     13746.4(7)
_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, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1533
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            102654
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        51.355
_diffrn_reflns_theta_max         51.355
_diffrn_reflns_theta_min         1.715
_diffrn_source                   'IMuS micro-focus source'
_diffrn_source_target            Cu
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    58.953
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.1478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1824 before and 0.0909 after correction. The Ratio of minimum to maximum transmission is 0.1970. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.515
_exptl_crystal_description       needle
_exptl_crystal_F_000             12664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.310
_refine_diff_density_min         -2.097
_refine_diff_density_rms         0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         14920
_refine_ls_number_restraints     813
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0865
_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)+(0.0379P)²+2999.0439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11061
_reflns_number_total             14920
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz0c01977_si_002.cif
_cod_data_source_block           ltylyw20180511_0m_a
_cod_depositor_comments          'Adding full bibliography for 8000448.cif.'
_cod_database_code               8000448
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.201
_shelx_estimated_absorpt_t_min   0.030
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Ag7, Au7}
{Ag19, Au19}
{Ag21, Au21}
{Ag22, Au22}
{Ag23, Au23}
{Ag24, Au24}
{Ag26, Au26}
{Ag27, Au27}
3. Restrained distances
 C42-C43 \\sim C43-C44 \\sim C44-C42
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
S1 \\sim C1 \\sim C2 \\sim C3 \\sim C4: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
S2 \\sim C5 \\sim C6 \\sim C7 \\sim C8: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
S3 \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
S4 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
S5 \\sim C17 \\sim C18 \\sim C19 \\sim C20: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
S6 \\sim C21 \\sim C22 \\sim C23 \\sim C24: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
S7 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
S8 \\sim C29 \\sim C30 \\sim C31 \\sim C32: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
S9 \\sim C33 \\sim C34 \\sim C35 \\sim C36: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
S10 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
S11 \\sim C41 \\sim C42 \\sim C43 \\sim C44: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
S12 \\sim C45 \\sim C46 \\sim C47 \\sim C48: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
S13 \\sim C49 \\sim C50 \\sim C51 \\sim C52: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
S15 \\sim C57 \\sim C58 \\sim C59 \\sim C60: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
S16 \\sim C61 \\sim C62 \\sim C63 \\sim C64: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
S17 \\sim C65 \\sim C66 \\sim C67 \\sim C68: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
S18 \\sim C69 \\sim C70 \\sim C71 \\sim C72: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(Ag7) = Uanis(Au7)
Uanis(Ag19) = Uanis(Au19)
Uanis(Ag21) = Uanis(Au21)
Uanis(Ag22) = Uanis(Au22)
Uanis(Ag23) = Uanis(Au23)
Uanis(Ag24) = Uanis(Au24)
Uanis(Ag26) = Uanis(Au26)
Uanis(Ag27) = Uanis(Au27)
5. Rigid body (RIGU) restrains
 S1, C1, C2, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2, C5, C6, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S3, C9, C10, C11, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S4, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S5, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S6, C21, C22, C23, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S7, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S8, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S9, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S10, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S11, C41, C42, C43, C44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S12, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S13, C49, C50, C51, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S15, C57, C58, C59, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S16, C61, C62, C63, C64
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S17, C65, C66, C67, C68
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S18, C69, C70, C71, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Ag7)=1-FVAR(1)
 Sof(Au7)=FVAR(1)
 Sof(Ag22)=1-FVAR(2)
 Sof(Au22)=FVAR(2)
 Sof(Au1A)=1-FVAR(3)
 Sof(Au25)=FVAR(3)
 Sof(A28B)=1-FVAR(4)
 Sof(Au28)=FVAR(4)
 Sof(Ag19)=1-FVAR(5)
 Sof(Au19)=FVAR(5)
 Sof(Ag21)=1-FVAR(6)
 Sof(Au21)=FVAR(6)
 Sof(Ag23)=1-FVAR(7)
 Sof(Au23)=FVAR(7)
 Sof(Ag24)=1-FVAR(8)
 Sof(Au24)=FVAR(8)
 Sof(Ag26)=1-FVAR(9)
 Sof(Au26)=FVAR(9)
 Sof(Ag27)=1-FVAR(10)
 Sof(Au27)=FVAR(10)
7.a Idealised Me refined with riding coordinates:
 C52(H52A,H52B,H52C)
7.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C58(H58A,
 H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C)
;
_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 0.81745(16) 0.50932(4) 0.29997(14) 0.0517(6) Uani 1 1 d . . . . .
Au2 Au 0.75287(15) 0.46749(4) 0.19382(11) 0.0407(6) Uani 1 1 d . . . . .
Au3 Au 0.60736(15) 0.49025(4) 0.28805(13) 0.0484(6) Uani 1 1 d . . . . .
Au4 Au 0.96413(15) 0.46819(4) 0.35420(13) 0.0467(6) Uani 1 1 d . . . . .
Au5 Au 0.76271(14) 0.45222(4) 0.33822(11) 0.0359(5) Uani 1 1 d . . . . .
Au6 Au 0.62131(14) 0.42698(4) 0.25546(11) 0.0403(6) Uani 1 1 d . . . . .
Au7 Au 0.7489(2) 0.41572(7) 0.14636(18) 0.0455(18) Uani 0.13(2) 1 d . . P . .
Ag7 Ag 0.7489(2) 0.41572(7) 0.14636(18) 0.0455(18) Uani 0.87(2) 1 d . . P . .
Au8 Au 0.88372(14) 0.43452(4) 0.23796(11) 0.0405(6) Uani 1 1 d . . . . .
Au9 Au 0.88842(15) 0.40789(4) 0.38629(12) 0.0437(6) Uani 1 1 d . . . . .
Au10 Au 0.75216(13) 0.39247(4) 0.28771(10) 0.0309(5) Uani 1 1 d . . . . .
Au11 Au 0.62907(14) 0.40906(4) 0.42135(11) 0.0342(5) Uani 1 1 d . . . . .
Au12 Au 0.61102(14) 0.38263(4) 0.17504(12) 0.0435(6) Uani 1 1 d . . . . .
Au13 Au 0.74787(15) 0.37031(4) 0.05449(11) 0.0429(6) Uani 1 1 d . . . . .
Au14 Au 0.88557(14) 0.37753(4) 0.15386(12) 0.0402(5) Uani 1 1 d . . . . .
Au15 Au 0.90270(14) 0.36160(4) 0.31626(12) 0.0392(5) Uani 1 1 d . . . . .
Au16 Au 0.77437(14) 0.36815(4) 0.42397(11) 0.0366(5) Uani 1 1 d . . . . .
Au17 Au 0.62109(14) 0.35423(4) 0.31471(12) 0.0421(6) Uani 1 1 d . . . . .
Au18 Au 0.60452(16) 0.32535(5) 0.07162(12) 0.0500(6) Uani 1 1 d . . . . .
Au19 Au 0.86308(16) 0.33057(4) 0.08587(12) 0.0388(11) Uani 0.80(2) 1 d . . P A
.
Au20 Au 0.74555(14) 0.34487(4) 0.19297(11) 0.0366(5) Uani 1 1 d . . . . .
Au21 Au 0.62803(15) 0.30802(4) 0.24185(12) 0.0398(11) Uani 0.88(2) 1 d . . P A
.
Ag19 Ag 0.86308(16) 0.33057(4) 0.08587(12) 0.0388(11) Uani 0.20(2) 1 d . . P A
.
Ag21 Ag 0.62803(15) 0.30802(4) 0.24185(12) 0.0398(11) Uani 0.12(2) 1 d . . P A
.
Au22 Au 0.7680(2) 0.32341(6) 0.33401(18) 0.0342(17) Uani 0.03(2) 1 d . . P A .
Ag22 Ag 0.7680(2) 0.32341(6) 0.33401(18) 0.0342(17) Uani 0.97(2) 1 d . . P A .
Au23 Au 0.90368(14) 0.30686(4) 0.23660(12) 0.0365(11) Uani 0.86(2) 1 d . . P A
.
Au24 Au 0.79346(16) 0.27208(4) 0.30236(13) 0.0438(11) Uani 0.86(2) 1 d . . P .
.
Ag23 Ag 0.90368(14) 0.30686(4) 0.23660(12) 0.0365(11) Uani 0.14(2) 1 d . . P A
.
Ag24 Ag 0.79346(16) 0.27208(4) 0.30236(13) 0.0438(11) Uani 0.14(2) 1 d . . P .
.
Au25 Au 0.6470(2) 0.24156(6) 0.2265(4) 0.052(2) Uani 0.856(18) 1 d . . P A 1
Au1A Au 0.6311(14) 0.2446(4) 0.173(2) 0.058(9) Uani 0.144(18) 1 d . . P A 2
Au26 Au 0.77291(15) 0.28547(4) 0.15456(12) 0.0396(11) Uani 0.86(2) 1 d . . P A
.
Au27 Au 0.97413(16) 0.27595(4) 0.11019(13) 0.0451(11) Uani 0.90(2) 1 d . . P A
.
Ag26 Ag 0.77291(15) 0.28547(4) 0.15456(12) 0.0396(11) Uani 0.14(2) 1 d . . P A
.
Ag27 Ag 0.97413(16) 0.27595(4) 0.11019(13) 0.0451(11) Uani 0.10(2) 1 d . . P A
.
Au28 Au 0.8660(2) 0.22837(8) 0.2170(5) 0.046(2) Uani 0.82(2) 1 d . . P A 1
A28B Au 0.8506(16) 0.2325(4) 0.167(3) 0.069(11) Uani 0.18(2) 1 d . . P A 2
Au29 Au 0.69873(17) 0.43789(5) 0.01259(12) 0.0541(7) Uani 1 1 d . . . . .
Au30 Au 0.75991(15) 0.30311(4) 0.48107(12) 0.0455(6) Uani 1 1 d . . . . .
S1 S 0.5373(9) 0.2722(2) 0.2149(7) 0.047(3) Uani 1 1 d . U . . .
S2 S 0.7396(12) 0.2060(3) 0.2413(10) 0.078(5) Uani 1 1 d . U . . .
S3 S 1.0028(10) 0.2452(3) 0.2043(8) 0.055(4) Uani 1 1 d . U . . .
S4 S 0.9524(9) 0.3042(2) 0.0088(8) 0.050(3) Uani 1 1 d . U . . .
S5 S 0.6647(10) 0.2847(3) 0.0537(8) 0.056(4) Uani 1 1 d . U . . .
S6 S 0.5238(9) 0.3630(3) 0.0770(8) 0.059(4) Uani 1 1 d . U . . .
S7 S 0.7614(11) 0.2616(3) 0.4302(9) 0.059(4) Uani 1 1 d . U . . .
S8 S 0.7465(9) 0.3435(2) 0.5355(7) 0.043(3) Uani 1 1 d . U . . .
S9 S 1.0166(9) 0.3370(2) 0.2608(7) 0.048(3) Uani 1 1 d . U . . .
S10 S 0.9935(8) 0.4062(3) 0.1969(7) 0.045(3) Uani 1 1 d . U . . .
S11 S 0.5189(8) 0.3820(2) 0.3767(7) 0.038(3) Uani 1 1 d . U . . .
S12 S 0.7343(8) 0.4375(2) 0.4651(6) 0.036(3) Uani 1 1 d . U . . .
S13 S 0.6858(14) 0.3977(3) -0.0420(9) 0.085(6) Uani 1 1 d . U . . .
S14 S 0.6985(11) 0.4786(3) 0.0699(8) 0.063(4) Uani 1 1 d . . . . .
S15 S 0.9769(9) 0.4386(3) 0.4527(7) 0.046(3) Uani 1 1 d . U . . .
S16 S 0.9524(10) 0.4978(3) 0.2551(8) 0.055(4) Uani 1 1 d . U . . .
S17 S 0.6849(10) 0.5215(3) 0.3529(8) 0.058(4) Uani 1 1 d . U . . .
S18 S 0.5196(10) 0.4608(3) 0.2249(8) 0.056(4) Uani 1 1 d . U . . .
C1 C 0.467(4) 0.2633(11) 0.300(3) 0.060(7) Uani 1 1 d . U . . .
C2 C 0.511(4) 0.2665(12) 0.369(3) 0.066(10) Uani 1 1 d . U . . .
H2A H 0.5622 0.2554 0.3704 0.098 Uiso 1 1 calc GR . . . .
H2B H 0.4725 0.2618 0.4108 0.098 Uiso 1 1 calc GR . . . .
H2C H 0.5287 0.2844 0.3747 0.098 Uiso 1 1 calc GR . . . .
C3 C 0.433(4) 0.2374(11) 0.291(3) 0.065(10) Uani 1 1 d . U . . .
H3A H 0.4078 0.2357 0.2397 0.098 Uiso 1 1 calc GR . . . .
H3B H 0.3889 0.2341 0.3285 0.098 Uiso 1 1 calc GR . . . .
H3C H 0.4807 0.2250 0.2969 0.098 Uiso 1 1 calc GR . . . .
C4 C 0.392(4) 0.2870(11) 0.299(3) 0.062(10) Uani 1 1 d . U . . .
H4A H 0.4195 0.3032 0.3137 0.093 Uiso 1 1 calc GR . . . .
H4B H 0.3458 0.2828 0.3342 0.093 Uiso 1 1 calc GR . . . .
H4C H 0.3676 0.2886 0.2475 0.093 Uiso 1 1 calc GR . . . .
C5 C 0.714(5) 0.1840(15) 0.156(5) 0.096(10) Uani 1 1 d . U . . .
C6 C 0.626(5) 0.1727(14) 0.178(4) 0.097(12) Uani 1 1 d . U . . .
H6A H 0.6311 0.1651 0.2285 0.145 Uiso 1 1 calc GR . . . .
H6B H 0.6090 0.1595 0.1412 0.145 Uiso 1 1 calc GR . . . .
H6C H 0.5823 0.1863 0.1782 0.145 Uiso 1 1 calc GR . . . .
C7 C 0.792(5) 0.1642(14) 0.170(5) 0.101(12) Uani 1 1 d . U . . .
H7A H 0.8467 0.1735 0.1713 0.151 Uiso 1 1 calc GR . . . .
H7B H 0.7922 0.1515 0.1293 0.151 Uiso 1 1 calc GR . . . .
H7C H 0.7834 0.1555 0.2187 0.151 Uiso 1 1 calc GR . . . .
C8 C 0.716(5) 0.1995(16) 0.082(5) 0.108(13) Uani 1 1 d . U . . .
H8A H 0.6665 0.2112 0.0800 0.162 Uiso 1 1 calc GR . . . .
H8B H 0.7142 0.1878 0.0390 0.162 Uiso 1 1 calc GR . . . .
H8C H 0.7701 0.2096 0.0812 0.162 Uiso 1 1 calc GR . . . .
C9 C 1.065(5) 0.2207(12) 0.158(4) 0.075(8) Uani 1 1 d . U . . .
C10 C 1.162(4) 0.2289(12) 0.165(4) 0.080(11) Uani 1 1 d . U . . .
H10A H 1.1722 0.2433 0.1303 0.120 Uiso 1 1 calc GR . . . .
H10B H 1.1987 0.2144 0.1510 0.120 Uiso 1 1 calc GR . . . .
H10C H 1.1747 0.2342 0.2169 0.120 Uiso 1 1 calc GR . . . .
C11 C 1.043(4) 0.2147(11) 0.080(3) 0.073(11) Uani 1 1 d . U . . .
H11A H 0.9889 0.2047 0.0782 0.110 Uiso 1 1 calc GR . . . .
H11B H 1.0895 0.2046 0.0574 0.110 Uiso 1 1 calc GR . . . .
H11C H 1.0348 0.2307 0.0512 0.110 Uiso 1 1 calc GR . . . .
C12 C 1.070(5) 0.1974(12) 0.206(4) 0.085(11) Uani 1 1 d . U . . .
H12A H 1.0858 0.2022 0.2580 0.128 Uiso 1 1 calc GR . . . .
H12B H 1.1142 0.1857 0.1859 0.128 Uiso 1 1 calc GR . . . .
H12C H 1.0137 0.1887 0.2055 0.128 Uiso 1 1 calc GR . . . .
C13 C 1.052(4) 0.3207(11) -0.017(4) 0.066(8) Uani 1 1 d . U . . .
C14 C 1.108(4) 0.3033(12) -0.063(4) 0.072(10) Uani 1 1 d . U . . .
H14A H 1.1373 0.2909 -0.0297 0.108 Uiso 1 1 calc GR . . . .
H14B H 1.1517 0.3136 -0.0893 0.108 Uiso 1 1 calc GR . . . .
H14C H 1.0722 0.2941 -0.1004 0.108 Uiso 1 1 calc GR . . . .
C15 C 1.100(4) 0.3293(12) 0.050(4) 0.075(10) Uani 1 1 d . U . . .
H15A H 1.0671 0.3427 0.0765 0.112 Uiso 1 1 calc GR . . . .
H15B H 1.1563 0.3364 0.0351 0.112 Uiso 1 1 calc GR . . . .
H15C H 1.1099 0.3148 0.0848 0.112 Uiso 1 1 calc GR . . . .
C16 C 1.032(4) 0.3451(11) -0.057(4) 0.072(10) Uani 1 1 d . U . . .
H16A H 0.9881 0.3420 -0.0962 0.108 Uiso 1 1 calc GR . . . .
H16B H 1.0852 0.3516 -0.0802 0.108 Uiso 1 1 calc GR . . . .
H16C H 1.0107 0.3578 -0.0207 0.108 Uiso 1 1 calc GR . . . .
C17 C 0.702(4) 0.2803(12) -0.044(3) 0.070(8) Uani 1 1 d . U . . .
C18 C 0.734(4) 0.3077(12) -0.081(4) 0.078(11) Uani 1 1 d . U . . .
H18A H 0.6830 0.3181 -0.0946 0.116 Uiso 1 1 calc GR . . . .
H18B H 0.7674 0.3043 -0.1270 0.116 Uiso 1 1 calc GR . . . .
H18C H 0.7701 0.3169 -0.0445 0.116 Uiso 1 1 calc GR . . . .
C19 C 0.617(4) 0.2697(13) -0.091(3) 0.075(11) Uani 1 1 d . U . . .
H19A H 0.6321 0.2537 -0.1170 0.112 Uiso 1 1 calc GR . . . .
H19B H 0.5986 0.2826 -0.1282 0.112 Uiso 1 1 calc GR . . . .
H19C H 0.5701 0.2664 -0.0555 0.112 Uiso 1 1 calc GR . . . .
C20 C 0.766(4) 0.2570(12) -0.046(3) 0.069(10) Uani 1 1 d . U . . .
H20A H 0.8110 0.2593 -0.0063 0.104 Uiso 1 1 calc GR . . . .
H20B H 0.7939 0.2562 -0.0954 0.104 Uiso 1 1 calc GR . . . .
H20C H 0.7345 0.2411 -0.0366 0.104 Uiso 1 1 calc GR . . . .
C21 C 0.402(4) 0.3559(14) 0.113(4) 0.084(9) Uani 1 1 d . U . . .
C22 C 0.414(4) 0.3525(15) 0.192(4) 0.092(12) Uani 1 1 d . U . . .
H22A H 0.4756 0.3495 0.2036 0.138 Uiso 1 1 calc GR . . . .
H22B H 0.3801 0.3377 0.2088 0.138 Uiso 1 1 calc GR . . . .
H22C H 0.3946 0.3679 0.2188 0.138 Uiso 1 1 calc GR . . . .
C23 C 0.375(4) 0.3352(14) 0.068(4) 0.086(11) Uani 1 1 d . U . . .
H23A H 0.3797 0.3397 0.0141 0.129 Uiso 1 1 calc GR . . . .
H23B H 0.3141 0.3311 0.0788 0.129 Uiso 1 1 calc GR . . . .
H23C H 0.4110 0.3201 0.0787 0.129 Uiso 1 1 calc GR . . . .
C24 C 0.355(4) 0.3802(14) 0.093(5) 0.096(12) Uani 1 1 d . U . . .
H24A H 0.3751 0.3941 0.1261 0.144 Uiso 1 1 calc GR . . . .
H24B H 0.2926 0.3777 0.0990 0.144 Uiso 1 1 calc GR . . . .
H24C H 0.3667 0.3848 0.0400 0.144 Uiso 1 1 calc GR . . . .
C25 C 0.861(5) 0.2472(12) 0.485(4) 0.077(8) Uani 1 1 d . U . . .
C26 C 0.874(5) 0.2209(12) 0.428(4) 0.078(11) Uani 1 1 d . U . . .
H26A H 0.8281 0.2084 0.4375 0.116 Uiso 1 1 calc GR . . . .
H26B H 0.9306 0.2131 0.4379 0.116 Uiso 1 1 calc GR . . . .
H26C H 0.8705 0.2263 0.3744 0.116 Uiso 1 1 calc GR . . . .
C27 C 0.829(5) 0.2382(13) 0.559(4) 0.083(11) Uani 1 1 d . U . . .
H27A H 0.8088 0.2530 0.5887 0.124 Uiso 1 1 calc GR . . . .
H27B H 0.8765 0.2297 0.5870 0.124 Uiso 1 1 calc GR . . . .
H27C H 0.7813 0.2261 0.5514 0.124 Uiso 1 1 calc GR . . . .
C28 C 0.937(5) 0.2637(13) 0.481(4) 0.085(11) Uani 1 1 d . U . . .
H28A H 0.9331 0.2741 0.4348 0.127 Uiso 1 1 calc GR . . . .
H28B H 0.9890 0.2531 0.4801 0.127 Uiso 1 1 calc GR . . . .
H28C H 0.9387 0.2750 0.5253 0.127 Uiso 1 1 calc GR . . . .
C29 C 0.845(4) 0.3508(12) 0.597(3) 0.067(8) Uani 1 1 d . U . . .
C30 C 0.841(4) 0.3307(12) 0.665(3) 0.073(10) Uani 1 1 d . U . . .
H30A H 0.7947 0.3356 0.6990 0.110 Uiso 1 1 calc GR . . . .
H30B H 0.8967 0.3306 0.6922 0.110 Uiso 1 1 calc GR . . . .
H30C H 0.8296 0.3135 0.6443 0.110 Uiso 1 1 calc GR . . . .
C31 C 0.825(4) 0.3769(11) 0.625(3) 0.072(10) Uani 1 1 d . U . . .
H31A H 0.8318 0.3893 0.5835 0.108 Uiso 1 1 calc GR . . . .
H31B H 0.8652 0.3813 0.6664 0.108 Uiso 1 1 calc GR . . . .
H31C H 0.7655 0.3774 0.6429 0.108 Uiso 1 1 calc GR . . . .
C32 C 0.929(4) 0.3489(12) 0.554(4) 0.072(10) Uani 1 1 d . U . . .
H32A H 0.9570 0.3325 0.5659 0.109 Uiso 1 1 calc GR . . . .
H32B H 0.9668 0.3631 0.5692 0.109 Uiso 1 1 calc GR . . . .
H32C H 0.9162 0.3499 0.4997 0.109 Uiso 1 1 calc GR . . . .
C33 C 1.101(5) 0.3248(13) 0.332(4) 0.079(9) Uani 1 1 d . U . . .
C34 C 1.138(5) 0.2989(13) 0.297(4) 0.087(12) Uani 1 1 d . U . . .
H34A H 1.0918 0.2899 0.2693 0.130 Uiso 1 1 calc GR . . . .
H34B H 1.1601 0.2878 0.3381 0.130 Uiso 1 1 calc GR . . . .
H34C H 1.1855 0.3029 0.2626 0.130 Uiso 1 1 calc GR . . . .
C35 C 1.045(5) 0.3164(14) 0.398(4) 0.089(11) Uani 1 1 d . U . . .
H35A H 0.9882 0.3249 0.3935 0.134 Uiso 1 1 calc GR . . . .
H35B H 1.0729 0.3211 0.4456 0.134 Uiso 1 1 calc GR . . . .
H35C H 1.0367 0.2977 0.3956 0.134 Uiso 1 1 calc GR . . . .
C36 C 1.159(5) 0.3449(14) 0.365(4) 0.095(12) Uani 1 1 d . U . . .
H36A H 1.2175 0.3432 0.3444 0.143 Uiso 1 1 calc GR . . . .
H36B H 1.1622 0.3429 0.4205 0.143 Uiso 1 1 calc GR . . . .
H36C H 1.1361 0.3620 0.3530 0.143 Uiso 1 1 calc GR . . . .
C37 C 1.057(4) 0.4213(13) 0.117(3) 0.069(9) Uani 1 1 d . U . . .
C38 C 1.006(4) 0.4263(14) 0.046(3) 0.080(11) Uani 1 1 d . U . . .
H38A H 0.9881 0.4100 0.0231 0.121 Uiso 1 1 calc GR . . . .
H38B H 1.0423 0.4358 0.0100 0.121 Uiso 1 1 calc GR . . . .
H38C H 0.9547 0.4366 0.0574 0.121 Uiso 1 1 calc GR . . . .
C39 C 1.127(4) 0.4042(14) 0.094(4) 0.082(11) Uani 1 1 d . U . . .
H39A H 1.1607 0.3989 0.1384 0.123 Uiso 1 1 calc GR . . . .
H39B H 1.1641 0.4131 0.0583 0.123 Uiso 1 1 calc GR . . . .
H39C H 1.1015 0.3890 0.0692 0.123 Uiso 1 1 calc GR . . . .
C40 C 1.079(4) 0.4475(13) 0.135(4) 0.080(11) Uani 1 1 d . U . . .
H40A H 1.0253 0.4577 0.1371 0.120 Uiso 1 1 calc GR . . . .
H40B H 1.1165 0.4544 0.0962 0.120 Uiso 1 1 calc GR . . . .
H40C H 1.1084 0.4481 0.1845 0.120 Uiso 1 1 calc GR . . . .
C41 C 0.463(4) 0.3669(13) 0.461(3) 0.070(8) Uani 1 1 d . U . . .
C42 C 0.420(4) 0.3443(11) 0.433(3) 0.081(11) Uani 1 1 d D U . . .
H42A H 0.3847 0.3488 0.3886 0.121 Uiso 1 1 calc GR . . . .
H42B H 0.3824 0.3374 0.4728 0.121 Uiso 1 1 calc GR . . . .
H42C H 0.4631 0.3314 0.4196 0.121 Uiso 1 1 calc GR . . . .
C43 C 0.394(4) 0.3863(11) 0.483(3) 0.082(11) Uani 1 1 d D U . . .
H43A H 0.4200 0.3993 0.5169 0.123 Uiso 1 1 calc GR . . . .
H43B H 0.3472 0.3775 0.5092 0.123 Uiso 1 1 calc GR . . . .
H43C H 0.3714 0.3947 0.4375 0.123 Uiso 1 1 calc GR . . . .
C44 C 0.520(4) 0.3627(11) 0.522(3) 0.082(11) Uani 1 1 d D U . . .
H44A H 0.5306 0.3442 0.5271 0.122 Uiso 1 1 calc GR . . . .
H44B H 0.4951 0.3694 0.5682 0.122 Uiso 1 1 calc GR . . . .
H44C H 0.5752 0.3714 0.5119 0.122 Uiso 1 1 calc GR . . . .
C45 C 0.691(3) 0.4618(9) 0.532(3) 0.042(6) Uani 1 1 d . U . . .
C46 C 0.596(3) 0.4720(10) 0.504(3) 0.047(9) Uani 1 1 d . U . . .
H46A H 0.5939 0.4723 0.4483 0.071 Uiso 1 1 calc GR . . . .
H46B H 0.5870 0.4894 0.5234 0.071 Uiso 1 1 calc GR . . . .
H46C H 0.5515 0.4605 0.5228 0.071 Uiso 1 1 calc GR . . . .
C47 C 0.753(3) 0.4848(9) 0.535(3) 0.046(8) Uani 1 1 d . U . . .
H47A H 0.8107 0.4790 0.5515 0.070 Uiso 1 1 calc GR . . . .
H47B H 0.7312 0.4976 0.5702 0.070 Uiso 1 1 calc GR . . . .
H47C H 0.7571 0.4924 0.4841 0.070 Uiso 1 1 calc GR . . . .
C48 C 0.685(3) 0.4470(10) 0.608(2) 0.041(8) Uani 1 1 d . U . . .
H48A H 0.6294 0.4379 0.6101 0.061 Uiso 1 1 calc GR . . . .
H48B H 0.6890 0.4593 0.6502 0.061 Uiso 1 1 calc GR . . . .
H48C H 0.7326 0.4346 0.6121 0.061 Uiso 1 1 calc GR . . . .
C49 C 0.755(7) 0.3972(14) -0.130(4) 0.108(10) Uani 1 1 d . U . . .
C50 C 0.771(6) 0.3690(13) -0.157(4) 0.109(13) Uani 1 1 d . U . . .
H50A H 0.8264 0.3629 -0.1369 0.164 Uiso 1 1 calc GR . . . .
H50B H 0.7717 0.3686 -0.2127 0.164 Uiso 1 1 calc GR . . . .
H50C H 0.7240 0.3579 -0.1392 0.164 Uiso 1 1 calc GR . . . .
C51 C 0.850(6) 0.4023(14) -0.105(4) 0.114(13) Uani 1 1 d . U . . .
H51A H 0.8502 0.4120 -0.0569 0.171 Uiso 1 1 calc GR . . . .
H51B H 0.8791 0.4123 -0.1436 0.171 Uiso 1 1 calc GR . . . .
H51C H 0.8798 0.3859 -0.0971 0.171 Uiso 1 1 calc GR . . . .
C52 C 0.705(6) 0.4168(14) -0.191(4) 0.117(14) Uani 1 1 d . U . . .
H52A H 0.6456 0.4198 -0.1745 0.176 Uiso 1 1 calc R . . . .
H52B H 0.7043 0.4089 -0.2413 0.176 Uiso 1 1 calc R . . . .
H52C H 0.7364 0.4331 -0.1928 0.176 Uiso 1 1 calc R . . . .
C53 C 0.778(4) 0.4960(15) 0.014(4) 0.08(2) Uani 1 1 d . . . . .
C54 C 0.866(4) 0.4847(13) 0.025(4) 0.08(2) Uani 1 1 d . . . . .
H54A H 0.8936 0.4923 0.0698 0.117 Uiso 1 1 calc GR . . . .
H54B H 0.9005 0.4882 -0.0197 0.117 Uiso 1 1 calc GR . . . .
H54C H 0.8604 0.4661 0.0319 0.117 Uiso 1 1 calc GR . . . .
C55 C 0.784(5) 0.5245(13) 0.062(4) 0.09(2) Uani 1 1 d . . . . .
H55A H 0.7480 0.5373 0.0351 0.134 Uiso 1 1 calc GR . . . .
H55B H 0.8440 0.5304 0.0639 0.134 Uiso 1 1 calc GR . . . .
H55C H 0.7622 0.5222 0.1132 0.134 Uiso 1 1 calc GR . . . .
C56 C 0.753(5) 0.5018(13) -0.061(4) 0.09(2) Uani 1 1 d . . . . .
H56A H 0.7409 0.4859 -0.0884 0.129 Uiso 1 1 calc GR . . . .
H56B H 0.8001 0.5111 -0.0856 0.129 Uiso 1 1 calc GR . . . .
H56C H 0.7008 0.5126 -0.0606 0.129 Uiso 1 1 calc GR . . . .
C57 C 1.093(4) 0.4250(11) 0.448(3) 0.058(7) Uani 1 1 d . U . . .
C58 C 1.153(4) 0.4518(11) 0.485(3) 0.063(10) Uani 1 1 d . U . . .
H58A H 1.1416 0.4669 0.4530 0.094 Uiso 1 1 calc GR . . . .
H58B H 1.2151 0.4478 0.4839 0.094 Uiso 1 1 calc GR . . . .
H58C H 1.1356 0.4553 0.5367 0.094 Uiso 1 1 calc GR . . . .
C59 C 1.122(4) 0.4184(11) 0.378(3) 0.059(9) Uani 1 1 d . U . . .
H59A H 1.0772 0.4084 0.3515 0.088 Uiso 1 1 calc GR . . . .
H59B H 1.1745 0.4080 0.3841 0.088 Uiso 1 1 calc GR . . . .
H59C H 1.1350 0.4340 0.3496 0.088 Uiso 1 1 calc GR . . . .
C60 C 1.103(4) 0.4062(12) 0.514(3) 0.064(10) Uani 1 1 d . U . . .
H60A H 1.0932 0.4151 0.5616 0.096 Uiso 1 1 calc GR . . . .
H60B H 1.1614 0.3989 0.5136 0.096 Uiso 1 1 calc GR . . . .
H60C H 1.0602 0.3923 0.5078 0.096 Uiso 1 1 calc GR . . . .
C61 C 1.031(4) 0.5250(12) 0.276(4) 0.071(8) Uani 1 1 d . U . . .
C62 C 1.029(4) 0.5366(12) 0.350(4) 0.074(10) Uani 1 1 d . U . . .
H62A H 0.9687 0.5376 0.3667 0.111 Uiso 1 1 calc GR . . . .
H62B H 1.0535 0.5539 0.3472 0.111 Uiso 1 1 calc GR . . . .
H62C H 1.0628 0.5262 0.3855 0.111 Uiso 1 1 calc GR . . . .
C63 C 1.009(5) 0.5472(12) 0.213(4) 0.081(11) Uani 1 1 d . U . . .
H63A H 1.0254 0.5409 0.1624 0.121 Uiso 1 1 calc GR . . . .
H63B H 1.0425 0.5627 0.2248 0.121 Uiso 1 1 calc GR . . . .
H63C H 0.9472 0.5511 0.2129 0.121 Uiso 1 1 calc GR . . . .
C64 C 1.130(4) 0.5134(12) 0.268(4) 0.075(11) Uani 1 1 d . U . . .
H64A H 1.1406 0.5007 0.3075 0.113 Uiso 1 1 calc GR . . . .
H64B H 1.1718 0.5274 0.2723 0.113 Uiso 1 1 calc GR . . . .
H64C H 1.1354 0.5052 0.2179 0.113 Uiso 1 1 calc GR . . . .
C65 C 0.653(4) 0.5542(11) 0.306(4) 0.069(8) Uani 1 1 d . U . . .
C66 C 0.667(4) 0.5507(13) 0.212(4) 0.079(11) Uani 1 1 d . U . . .
H66A H 0.7288 0.5492 0.2012 0.119 Uiso 1 1 calc GR . . . .
H66B H 0.6429 0.5657 0.1854 0.119 Uiso 1 1 calc GR . . . .
H66C H 0.6368 0.5352 0.1944 0.119 Uiso 1 1 calc GR . . . .
C67 C 0.561(4) 0.5601(11) 0.327(4) 0.071(10) Uani 1 1 d . U . . .
H67A H 0.5220 0.5481 0.3009 0.106 Uiso 1 1 calc GR . . . .
H67B H 0.5472 0.5777 0.3124 0.106 Uiso 1 1 calc GR . . . .
H67C H 0.5548 0.5582 0.3821 0.106 Uiso 1 1 calc GR . . . .
C68 C 0.711(4) 0.5723(12) 0.347(4) 0.074(10) Uani 1 1 d . U . . .
H68A H 0.6989 0.5719 0.4014 0.111 Uiso 1 1 calc GR . . . .
H68B H 0.7021 0.5898 0.3278 0.111 Uiso 1 1 calc GR . . . .
H68C H 0.7719 0.5673 0.3393 0.111 Uiso 1 1 calc GR . . . .
C69 C 0.411(4) 0.4582(12) 0.284(3) 0.064(8) Uani 1 1 d . U . . .
C70 C 0.368(4) 0.4819(11) 0.259(3) 0.062(9) Uani 1 1 d . U . . .
H70A H 0.3539 0.4923 0.3035 0.093 Uiso 1 1 calc GR . . . .
H70B H 0.3152 0.4778 0.2308 0.093 Uiso 1 1 calc GR . . . .
H70C H 0.4077 0.4916 0.2267 0.093 Uiso 1 1 calc GR . . . .
C71 C 0.429(4) 0.4547(13) 0.365(3) 0.068(10) Uani 1 1 d . U . . .
H71A H 0.4314 0.4363 0.3769 0.102 Uiso 1 1 calc GR . . . .
H71B H 0.3832 0.4629 0.3945 0.102 Uiso 1 1 calc GR . . . .
H71C H 0.4850 0.4627 0.3779 0.102 Uiso 1 1 calc GR . . . .
C72 C 0.371(4) 0.4335(12) 0.248(4) 0.075(10) Uani 1 1 d . U . . .
H72A H 0.3564 0.4369 0.1946 0.112 Uiso 1 1 calc GR . . . .
H72B H 0.3185 0.4287 0.2750 0.112 Uiso 1 1 calc GR . . . .
H72C H 0.4133 0.4195 0.2512 0.112 Uiso 1 1 calc GR . . . .
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
Au2 Au1 Au3 56.38(7) . . ?
Au2 Au1 Au4 86.02(8) . . ?
Au2 Au1 Au5 51.05(6) . . ?
Au4 Au1 Au3 119.08(9) . . ?
Au5 Au1 Au3 58.75(7) . . ?
Au5 Au1 Au4 60.34(7) . . ?
S16 Au1 Au2 83.8(4) . . ?
S16 Au1 Au3 139.9(4) . . ?
S16 Au1 Au4 46.0(3) . . ?
S16 Au1 Au5 94.2(3) . . ?
S16 Au1 S17 176.4(5) . . ?
S17 Au1 Au2 99.2(4) . . ?
S17 Au1 Au3 42.9(4) . . ?
S17 Au1 Au4 131.9(4) . . ?
S17 Au1 Au5 86.1(4) . . ?
Au1 Au2 Au3 67.78(8) . . ?
Au1 Au2 Au6 118.52(9) . . ?
Au3 Au2 Au6 65.62(7) . . ?
Au5 Au2 Au1 67.04(8) . . ?
Au5 Au2 Au3 68.16(8) . . ?
Au5 Au2 Au6 59.80(7) . . ?
Au5 Au2 Au7 90.01(10) . . ?
Au5 Au2 Au8 60.85(8) . . ?
Au7 Au2 Au1 151.00(11) . . ?
Au7 Au2 Au3 121.31(11) . . ?
Au7 Au2 Au6 56.57(9) . . ?
Au8 Au2 Au1 92.25(9) . . ?
Au8 Au2 Au3 129.00(9) . . ?
Au8 Au2 Au6 87.59(8) . . ?
Au8 Au2 Au7 60.12(10) . . ?
S14 Au2 Au1 119.8(4) . . ?
S14 Au2 Au3 98.8(4) . . ?
S14 Au2 Au5 162.7(4) . . ?
S14 Au2 Au6 105.0(4) . . ?
S14 Au2 Au7 87.3(4) . . ?
S14 Au2 Au8 130.8(4) . . ?
Au2 Au3 Au1 55.84(7) . . ?
Au2 Au3 Au5 50.34(6) . . ?
Au2 Au3 Au6 58.34(7) . . ?
Au5 Au3 Au1 57.09(7) . . ?
Au5 Au3 Au6 52.72(6) . . ?
Au6 Au3 Au1 103.57(8) . . ?
S17 Au3 Au1 43.7(4) . . ?
S17 Au3 Au2 99.4(4) . . ?
S17 Au3 Au5 85.3(4) . . ?
S17 Au3 Au6 137.9(4) . . ?
S17 Au3 S18 175.4(5) . . ?
S18 Au3 Au1 140.6(4) . . ?
S18 Au3 Au2 84.8(4) . . ?
S18 Au3 Au5 98.8(4) . . ?
S18 Au3 Au6 46.1(4) . . ?
Au1 Au4 Au9 114.71(9) . . ?
Au5 Au4 Au1 58.53(7) . . ?
Au5 Au4 Au9 56.21(6) . . ?
Au8 Au4 Au1 84.39(8) . . ?
Au8 Au4 Au5 52.58(7) . . ?
Au8 Au4 Au9 55.04(7) . . ?
S15 Au4 Au1 135.0(4) . . ?
S15 Au4 Au5 88.1(3) . . ?
S15 Au4 Au8 99.0(3) . . ?
S15 Au4 Au9 44.8(3) . . ?
S15 Au4 S16 179.6(5) . . ?
S16 Au4 Au1 45.4(4) . . ?
S16 Au4 Au5 92.3(4) . . ?
S16 Au4 Au8 81.0(4) . . ?
S16 Au4 Au9 135.3(4) . . ?
Au1 Au5 Au3 64.15(7) . . ?
Au1 Au5 Au4 61.13(7) . . ?
Au1 Au5 Au10 148.81(9) . . ?
Au1 Au5 Au11 151.48(9) . . ?
Au2 Au5 Au1 61.91(7) . . ?
Au2 Au5 Au3 61.50(7) . . ?
Au2 Au5 Au4 92.81(9) . . ?
Au2 Au5 Au6 67.92(8) . . ?
Au2 Au5 Au8 61.02(8) . . ?
Au2 Au5 Au9 120.38(9) . . ?
Au2 Au5 Au10 91.19(8) . . ?
Au2 Au5 Au11 125.59(9) . . ?
Au3 Au5 Au4 125.28(9) . . ?
Au3 Au5 Au10 118.67(8) . . ?
Au3 Au5 Au11 94.12(8) . . ?
Au4 Au5 Au10 108.44(8) . . ?
Au4 Au5 Au11 136.25(8) . . ?
Au6 Au5 Au1 121.01(9) . . ?
Au6 Au5 Au3 65.89(7) . . ?
Au6 Au5 Au4 150.65(9) . . ?
Au6 Au5 Au9 105.08(8) . . ?
Au6 Au5 Au10 52.84(6) . . ?
Au6 Au5 Au11 57.67(6) . . ?
Au8 Au5 Au1 89.53(8) . . ?
Au8 Au5 Au3 122.52(9) . . ?
Au8 Au5 Au4 58.73(7) . . ?
Au8 Au5 Au6 92.05(8) . . ?
Au8 Au5 Au9 60.21(7) . . ?
Au8 Au5 Au10 62.15(7) . . ?
Au8 Au5 Au11 118.56(9) . . ?
Au9 Au5 Au1 125.82(9) . . ?
Au9 Au5 Au3 169.97(9) . . ?
Au9 Au5 Au4 64.72(7) . . ?
Au9 Au5 Au10 52.72(6) . . ?
Au9 Au5 Au11 76.82(7) . . ?
Au10 Au5 Au11 56.99(6) . . ?
S12 Au5 Au1 123.3(3) . . ?
S12 Au5 Au2 166.2(3) . . ?
S12 Au5 Au3 107.9(3) . . ?
S12 Au5 Au4 100.8(3) . . ?
S12 Au5 Au6 100.2(3) . . ?
S12 Au5 Au8 128.7(3) . . ?
S12 Au5 Au9 68.5(3) . . ?
S12 Au5 Au10 86.6(3) . . ?
S12 Au5 Au11 43.1(3) . . ?
Au2 Au6 Au3 56.04(7) . . ?
Au5 Au6 Au2 52.28(7) . . ?
Au5 Au6 Au3 61.39(7) . . ?
Au5 Au6 Au11 68.94(7) . . ?
Au7 Au6 Au2 56.21(9) . . ?
Au7 Au6 Au3 111.53(10) . . ?
Au7 Au6 Au5 84.98(10) . . ?
Au7 Au6 Au11 124.50(11) . . ?
Au10 Au6 Au2 91.98(8) . . ?
Au10 Au6 Au3 130.83(9) . . ?
Au10 Au6 Au5 69.52(8) . . ?
Au10 Au6 Au7 59.48(9) . . ?
Au10 Au6 Au11 65.57(7) . . ?
Au11 Au6 Au2 121.22(9) . . ?
Au11 Au6 Au3 97.83(8) . . ?
Au12 Au6 Au2 115.11(9) . . ?
Au12 Au6 Au3 157.30(10) . . ?
Au12 Au6 Au5 133.03(10) . . ?
Au12 Au6 Au7 60.30(9) . . ?
Au12 Au6 Au10 65.86(8) . . ?
Au12 Au6 Au11 103.98(9) . . ?
S18 Au6 Au2 81.6(4) . . ?
S18 Au6 Au3 43.8(3) . . ?
S18 Au6 Au5 105.2(4) . . ?
S18 Au6 Au7 117.0(4) . . ?
S18 Au6 Au10 173.4(4) . . ?
S18 Au6 Au11 116.8(4) . . ?
S18 Au6 Au12 118.0(3) . . ?
Au2 Au7 Au6 67.23(10) . . ?
Au2 Au7 Au13 162.78(14) . . ?
Au2 Au7 Au14 128.94(15) . . ?
Au6 Au7 Au13 123.81(14) . . ?
Au6 Au7 Au14 128.46(13) . . ?
Au8 Au7 Au2 58.71(9) . . ?
Au8 Au7 Au6 92.99(11) . . ?
Au8 Au7 Au13 127.96(15) . . ?
Au8 Au7 Au14 71.28(10) . . ?
Au10 Au7 Au2 98.58(12) . . ?
Au10 Au7 Au6 58.85(9) . . ?
Au10 Au7 Au8 68.15(10) . . ?
Au10 Au7 Au12 64.63(10) . . ?
Au10 Au7 Au13 98.59(12) . . ?
Au10 Au7 Au14 69.85(10) . . ?
Au12 Au7 Au2 123.30(14) . . ?
Au12 Au7 Au6 57.71(9) . . ?
Au12 Au7 Au8 132.43(14) . . ?
Au12 Au7 Au13 66.11(10) . . ?
Au12 Au7 Au14 97.13(12) . . ?
Au13 Au7 Au14 57.25(9) . . ?
Au29 Au7 Au2 81.84(11) . . ?
Au29 Au7 Au6 108.00(14) . . ?
Au29 Au7 Au8 123.54(14) . . ?
Au29 Au7 Au10 164.55(17) . . ?
Au29 Au7 Au12 102.12(14) . . ?
Au29 Au7 Au13 81.94(11) . . ?
Au29 Au7 Au14 121.79(14) . . ?
Au2 Au8 Au4 97.24(9) . . ?
Au2 Au8 Au7 61.17(9) . . ?
Au2 Au8 Au9 123.41(10) . . ?
Au2 Au8 Au10 92.29(8) . . ?
Au2 Au8 Au14 116.18(9) . . ?
Au4 Au8 Au9 70.05(8) . . ?
Au4 Au8 Au10 119.24(9) . . ?
Au4 Au8 Au14 146.51(10) . . ?
Au5 Au8 Au2 58.13(7) . . ?
Au5 Au8 Au4 68.69(8) . . ?
Au5 Au8 Au7 89.08(10) . . ?
Au5 Au8 Au9 66.18(7) . . ?
Au5 Au8 Au10 66.66(7) . . ?
Au5 Au8 Au14 126.73(9) . . ?
Au7 Au8 Au4 155.63(12) . . ?
Au7 Au8 Au9 110.91(11) . . ?
Au7 Au8 Au10 55.62(9) . . ?
Au7 Au8 Au14 55.83(9) . . ?
Au9 Au8 Au10 55.32(6) . . ?
Au9 Au8 Au14 88.68(8) . . ?
Au10 Au8 Au14 60.54(6) . . ?
S10 Au8 Au2 145.7(3) . . ?
S10 Au8 Au4 106.6(3) . . ?
S10 Au8 Au5 154.3(3) . . ?
S10 Au8 Au7 97.7(3) . . ?
S10 Au8 Au9 88.3(3) . . ?
S10 Au8 Au10 96.9(3) . . ?
S10 Au8 Au14 45.2(3) . . ?
Au5 Au9 Au4 59.07(7) . . ?
Au8 Au9 Au4 54.90(7) . . ?
Au8 Au9 Au5 53.61(7) . . ?
Au10 Au9 Au4 114.44(9) . . ?
Au10 Au9 Au5 65.73(7) . . ?
Au10 Au9 Au8 65.14(7) . . ?
Au15 Au9 Au4 135.43(10) . . ?
Au15 Au9 Au5 125.80(9) . . ?
Au15 Au9 Au8 90.79(9) . . ?
Au15 Au9 Au10 62.12(7) . . ?
Au15 Au9 Au16 60.56(8) . . ?
Au16 Au9 Au4 160.00(10) . . ?
Au16 Au9 Au5 102.75(9) . . ?
Au16 Au9 Au8 123.19(9) . . ?
Au16 Au9 Au10 58.17(7) . . ?
S15 Au9 Au4 43.2(3) . . ?
S15 Au9 Au5 89.3(3) . . ?
S15 Au9 Au8 97.3(3) . . ?
S15 Au9 Au10 154.7(3) . . ?
S15 Au9 Au15 139.9(3) . . ?
S15 Au9 Au16 137.0(3) . . ?
Au6 Au10 Au5 57.64(7) . . ?
Au6 Au10 Au7 61.67(9) . . ?
Au6 Au10 Au8 87.80(8) . . ?
Au6 Au10 Au9 118.58(9) . . ?
Au6 Au10 Au11 62.08(7) . . ?
Au6 Au10 Au12 56.39(7) . . ?
Au6 Au10 Au15 172.89(10) . . ?
Au6 Au10 Au17 88.35(8) . . ?
Au6 Au10 Au20 113.91(9) . . ?
Au7 Au10 Au5 80.16(9) . . ?
Au7 Au10 Au8 56.23(9) . . ?
Au7 Au10 Au9 115.74(11) . . ?
Au7 Au10 Au11 123.21(10) . . ?
Au7 Au10 Au12 57.93(9) . . ?
Au7 Au10 Au15 114.07(11) . . ?
Au7 Au10 Au17 116.51(11) . . ?
Au7 Au10 Au20 81.84(9) . . ?
Au8 Au10 Au5 51.19(6) . . ?
Au8 Au10 Au11 114.65(8) . . ?
Au9 Au10 Au5 61.55(7) . . ?
Au9 Au10 Au8 59.55(7) . . ?
Au9 Au10 Au11 84.95(8) . . ?
Au9 Au10 Au12 172.87(10) . . ?
Au9 Au10 Au15 57.09(7) . . ?
Au9 Au10 Au17 127.71(9) . . ?
Au9 Au10 Au20 126.81(9) . . ?
Au11 Au10 Au5 64.00(6) . . ?
Au12 Au10 Au5 112.53(8) . . ?
Au12 Au10 Au8 113.93(8) . . ?
Au12 Au10 Au11 96.01(8) . . ?
Au12 Au10 Au20 57.59(7) . . ?
Au15 Au10 Au5 116.93(8) . . ?
Au15 Au10 Au8 85.09(8) . . ?
Au15 Au10 Au11 120.97(8) . . ?
Au15 Au10 Au12 127.28(9) . . ?
Au15 Au10 Au17 98.75(8) . . ?
Au15 Au10 Au20 69.81(7) . . ?
Au16 Au10 Au5 101.36(8) . . ?
Au16 Au10 Au6 124.47(9) . . ?
Au16 Au10 Au7 173.54(12) . . ?
Au16 Au10 Au8 119.88(9) . . ?
Au16 Au10 Au9 60.45(7) . . ?
Au16 Au10 Au11 62.64(7) . . ?
Au16 Au10 Au12 126.19(9) . . ?
Au16 Au10 Au15 59.59(7) . . ?
Au16 Au10 Au17 67.33(8) . . ?
Au16 Au10 Au20 96.40(8) . . ?
Au17 Au10 Au5 130.58(9) . . ?
Au17 Au10 Au8 172.73(9) . . ?
Au17 Au10 Au11 68.67(7) . . ?
Au17 Au10 Au12 58.86(7) . . ?
Au17 Au10 Au20 60.10(7) . . ?
Au20 Au10 Au5 161.95(8) . . ?
Au20 Au10 Au8 116.18(8) . . ?
Au20 Au10 Au11 128.77(9) . . ?
Au6 Au11 Au5 53.39(6) . . ?
Au6 Au11 Au10 52.35(6) . . ?
Au6 Au11 Au16 104.01(8) . . ?
Au10 Au11 Au5 59.01(6) . . ?
Au16 Au11 Au5 91.04(7) . . ?
Au16 Au11 Au10 51.82(6) . . ?
S11 Au11 Au5 134.1(3) . . ?
S11 Au11 Au6 81.0(3) . . ?
S11 Au11 Au10 91.4(3) . . ?
S11 Au11 Au16 96.5(3) . . ?
S12 Au11 Au5 45.3(3) . . ?
S12 Au11 Au6 98.2(3) . . ?
S12 Au11 Au10 89.9(3) . . ?
S12 Au11 Au16 86.0(3) . . ?
S12 Au11 S11 177.5(4) . . ?
Au6 Au12 Au7 61.99(9) . . ?
Au6 Au12 Au10 57.74(7) . . ?
Au6 Au12 Au13 120.14(10) . . ?
Au6 Au12 Au17 89.23(8) . . ?
Au6 Au12 Au20 119.17(10) . . ?
Au7 Au12 Au10 57.44(9) . . ?
Au7 Au12 Au13 58.16(9) . . ?
Au7 Au12 Au17 116.14(11) . . ?
Au7 Au12 Au20 83.74(10) . . ?
Au10 Au12 Au13 89.77(8) . . ?
Au17 Au12 Au10 58.98(7) . . ?
Au17 Au12 Au13 117.06(9) . . ?
Au20 Au12 Au10 61.51(7) . . ?
Au20 Au12 Au13 55.52(7) . . ?
Au20 Au12 Au17 61.54(7) . . ?
S6 Au12 Au6 140.0(4) . . ?
S6 Au12 Au7 123.5(4) . . ?
S6 Au12 Au10 162.2(4) . . ?
S6 Au12 Au13 78.3(4) . . ?
S6 Au12 Au17 115.0(4) . . ?
S6 Au12 Au20 100.7(4) . . ?
Au7 Au13 Au12 55.73(9) . . ?
Au7 Au13 Au18 122.82(11) . . ?
Au12 Au13 Au18 67.13(7) . . ?
Au14 Au13 Au7 61.95(9) . . ?
Au14 Au13 Au12 93.48(8) . . ?
Au14 Au13 Au18 124.01(9) . . ?
Au14 Au13 Au19 59.36(8) . . ?
Au14 Au13 Au20 61.66(7) . . ?
Au19 Au13 Au7 120.15(11) . . ?
Au19 Au13 Au12 117.32(9) . . ?
Au19 Au13 Au18 83.04(8) . . ?
Au19 Au13 Au20 59.07(8) . . ?
Au20 Au13 Au7 83.98(10) . . ?
Au20 Au13 Au12 58.36(7) . . ?
Au20 Au13 Au18 63.68(7) . . ?
S13 Au13 Au7 84.9(4) . . ?
S13 Au13 Au12 95.5(5) . . ?
S13 Au13 Au14 131.5(4) . . ?
S13 Au13 Au18 103.2(5) . . ?
S13 Au13 Au19 146.0(5) . . ?
S13 Au13 Au20 153.3(5) . . ?
Au7 Au14 Au8 52.89(9) . . ?
Au7 Au14 Au10 53.27(8) . . ?
Au7 Au14 Au15 106.77(10) . . ?
Au10 Au14 Au8 56.70(6) . . ?
Au13 Au14 Au7 60.79(9) . . ?
Au13 Au14 Au8 113.25(9) . . ?
Au13 Au14 Au10 90.32(8) . . ?
Au13 Au14 Au15 128.90(10) . . ?
Au13 Au14 Au20 59.50(7) . . ?
Au15 Au14 Au8 79.64(7) . . ?
Au15 Au14 Au10 54.41(6) . . ?
Au19 Au14 Au7 120.23(12) . . ?
Au19 Au14 Au8 172.22(10) . . ?
Au19 Au14 Au10 117.01(9) . . ?
Au19 Au14 Au13 60.60(8) . . ?
Au19 Au14 Au15 100.45(9) . . ?
Au19 Au14 Au20 58.75(8) . . ?
Au20 Au14 Au7 82.35(10) . . ?
Au20 Au14 Au8 114.52(9) . . ?
Au20 Au14 Au10 58.36(7) . . ?
Au20 Au14 Au15 70.05(7) . . ?
S10 Au14 Au7 95.1(3) . . ?
S10 Au14 Au8 45.4(3) . . ?
S10 Au14 Au10 93.7(3) . . ?
S10 Au14 Au13 145.6(3) . . ?
S10 Au14 Au15 79.3(3) . . ?
S10 Au14 Au19 142.3(3) . . ?
S10 Au14 Au20 146.9(3) . . ?
Au9 Au15 Au10 60.79(7) . . ?
Au9 Au15 Au14 100.57(9) . . ?
Au9 Au15 Au16 61.19(8) . . ?
Au9 Au15 Au20 117.61(9) . . ?
Au9 Au15 Au22 119.77(11) . . ?
Au9 Au15 Au23 175.53(11) . . ?
Au10 Au15 Au14 67.35(7) . . ?
Au10 Au15 Au20 56.89(6) . . ?
Au10 Au15 Au22 79.81(9) . . ?
Au10 Au15 Au23 115.73(9) . . ?
Au14 Au15 Au20 52.84(6) . . ?
Au14 Au15 Au23 79.94(7) . . ?
Au16 Au15 Au10 57.94(7) . . ?
Au16 Au15 Au14 124.48(9) . . ?
Au16 Au15 Au20 87.76(8) . . ?
Au16 Au15 Au22 59.49(9) . . ?
Au16 Au15 Au23 114.83(9) . . ?
Au22 Au15 Au14 103.87(10) . . ?
Au22 Au15 Au20 51.55(8) . . ?
Au22 Au15 Au23 55.95(8) . . ?
Au23 Au15 Au20 59.15(6) . . ?
S9 Au15 Au9 136.4(4) . . ?
S9 Au15 Au10 145.7(3) . . ?
S9 Au15 Au14 79.2(3) . . ?
S9 Au15 Au16 151.3(3) . . ?
S9 Au15 Au20 97.1(3) . . ?
S9 Au15 Au22 102.1(3) . . ?
S9 Au15 Au23 48.1(3) . . ?
Au9 Au16 Au11 86.85(8) . . ?
Au9 Au16 Au17 119.88(9) . . ?
Au9 Au16 Au22 119.56(11) . . ?
Au10 Au16 Au9 61.38(7) . . ?
Au10 Au16 Au11 65.54(7) . . ?
Au10 Au16 Au15 62.47(7) . . ?
Au10 Au16 Au17 58.56(7) . . ?
Au10 Au16 Au22 83.33(9) . . ?
Au11 Au16 Au17 66.88(7) . . ?
Au15 Au16 Au9 58.25(8) . . ?
Au15 Au16 Au11 126.58(9) . . ?
Au15 Au16 Au17 95.11(8) . . ?
Au15 Au16 Au22 62.21(9) . . ?
Au22 Au16 Au11 122.73(11) . . ?
Au22 Au16 Au17 55.87(9) . . ?
S8 Au16 Au9 135.3(3) . . ?
S8 Au16 Au10 161.7(3) . . ?
S8 Au16 Au11 104.1(3) . . ?
S8 Au16 Au15 129.3(3) . . ?
S8 Au16 Au17 104.0(3) . . ?
S8 Au16 Au22 90.9(3) . . ?
Au10 Au17 Au16 54.11(6) . . ?
Au10 Au17 Au20 61.79(7) . . ?
Au12 Au17 Au10 62.16(7) . . ?
Au12 Au17 Au16 116.27(9) . . ?
Au12 Au17 Au20 59.14(7) . . ?
Au20 Au17 Au16 89.64(8) . . ?
Au21 Au17 Au10 119.90(10) . . ?
Au21 Au17 Au12 92.91(9) . . ?
Au21 Au17 Au16 117.53(10) . . ?
Au21 Au17 Au20 58.65(7) . . ?
Au21 Au17 Au22 60.96(9) . . ?
Au22 Au17 Au10 81.22(10) . . ?
Au22 Au17 Au12 115.72(11) . . ?
Au22 Au17 Au16 56.69(9) . . ?
Au22 Au17 Au20 57.17(9) . . ?
S11 Au17 Au10 97.2(3) . . ?
S11 Au17 Au12 93.0(3) . . ?
S11 Au17 Au16 94.3(3) . . ?
S11 Au17 Au20 150.2(3) . . ?
S11 Au17 Au21 140.5(3) . . ?
S11 Au17 Au22 145.4(3) . . ?
Au20 Au18 Au13 51.21(6) . . ?
Au21 Au18 Au13 103.06(8) . . ?
Au21 Au18 Au20 51.98(6) . . ?
S5 Au18 Au13 111.7(4) . . ?
S5 Au18 Au20 96.4(3) . . ?
S5 Au18 Au21 80.2(4) . . ?
S6 Au18 Au13 76.2(4) . . ?
S6 Au18 Au20 93.7(3) . . ?
S6 Au18 Au21 104.9(4) . . ?
S6 Au18 S5 169.8(5) . . ?
Au13 Au19 Au23 127.60(10) . . ?
Au13 Au19 Au26 111.43(10) . . ?
Au13 Au19 Au27 169.70(11) . . ?
Au14 Au19 Au13 60.04(8) . . ?
Au14 Au19 Au23 87.39(8) . . ?
Au14 Au19 Au26 125.32(10) . . ?
Au14 Au19 Au27 129.78(10) . . ?
Au20 Au19 Au13 60.53(8) . . ?
Au20 Au19 Au14 62.41(8) . . ?
Au20 Au19 Au23 68.32(8) . . ?
Au20 Au19 Au26 67.55(8) . . ?
Au20 Au19 Au27 119.00(9) . . ?
Au23 Au19 Au26 53.77(7) . . ?
Au23 Au19 Au27 55.56(7) . . ?
Au26 Au19 Au27 61.39(7) . . ?
S4 Au19 Au13 133.5(4) . . ?
S4 Au19 Au14 133.8(3) . . ?
S4 Au19 Au20 160.5(3) . . ?
S4 Au19 Au23 98.9(3) . . ?
S4 Au19 Au26 93.1(3) . . ?
S4 Au19 Au27 44.3(3) . . ?
Au12 Au20 Au10 60.91(7) . . ?
Au12 Au20 Au17 59.32(7) . . ?
Au13 Au20 Au10 95.55(8) . . ?
Au13 Au20 Au12 66.12(8) . . ?
Au13 Au20 Au14 58.84(7) . . ?
Au13 Au20 Au17 125.44(10) . . ?
Au13 Au20 Au21 128.07(10) . . ?
Au14 Au20 Au10 67.66(7) . . ?
Au14 Au20 Au12 96.55(9) . . ?
Au14 Au20 Au17 125.75(9) . . ?
Au17 Au20 Au10 58.11(7) . . ?
Au19 Au20 Au10 126.39(10) . . ?
Au19 Au20 Au12 126.40(10) . . ?
Au19 Au20 Au13 60.40(8) . . ?
Au19 Au20 Au14 58.84(8) . . ?
Au19 Au20 Au17 173.47(10) . . ?
Au19 Au20 Au21 117.80(10) . . ?
Au19 Au20 Au22 116.03(11) . . ?
Au21 Au20 Au10 114.50(9) . . ?
Au21 Au20 Au12 91.90(9) . . ?
Au21 Au20 Au14 171.04(11) . . ?
Au21 Au20 Au17 56.87(7) . . ?
Au22 Au20 Au10 80.03(9) . . ?
Au22 Au20 Au12 117.39(11) . . ?
Au22 Au20 Au13 170.98(12) . . ?
Au22 Au20 Au14 112.14(11) . . ?
Au22 Au20 Au17 58.69(9) . . ?
Au22 Au20 Au21 60.88(9) . . ?
Au17 Au21 Au18 101.10(9) . . ?
Au17 Au21 Au20 64.48(8) . . ?
Au17 Au21 Au22 60.63(9) . . ?
Au17 Au21 Au24 112.25(9) . . ?
Au17 Au21 Au26 128.80(10) . . ?
Au18 Au21 Au24 122.98(9) . . ?
Au20 Au21 Au18 64.82(8) . . ?
Au20 Au21 Au22 58.91(9) . . ?
Au20 Au21 Au24 89.27(8) . . ?
Au20 Au21 Au26 67.32(8) . . ?
Au22 Au21 Au18 123.33(11) . . ?
Au22 Au21 Au24 52.63(9) . . ?
Au22 Au21 Au26 80.53(10) . . ?
Au26 Au21 Au18 72.32(8) . . ?
Au26 Au21 Au24 50.67(7) . . ?
S1 Au21 Au17 139.4(4) . . ?
S1 Au21 Au18 88.5(3) . . ?
S1 Au21 Au20 149.6(3) . . ?
S1 Au21 Au22 142.0(4) . . ?
S1 Au21 Au24 94.0(4) . . ?
S1 Au21 Au26 91.8(3) . . ?
Au16 Au22 Au15 58.29(9) . . ?
Au16 Au22 Au23 124.56(14) . . ?
Au17 Au22 Au15 100.05(12) . . ?
Au17 Au22 Au16 67.45(9) . . ?
Au17 Au22 Au21 58.41(9) . . ?
Au17 Au22 Au23 134.32(13) . . ?
Au17 Au22 Au30 106.43(13) . . ?
Au20 Au22 Au15 72.80(10) . . ?
Au20 Au22 Au16 100.24(12) . . ?
Au20 Au22 Au17 64.14(9) . . ?
Au20 Au22 Au21 60.21(9) . . ?
Au20 Au22 Au23 70.21(10) . . ?
Au20 Au22 Au24 103.11(12) . . ?
Au20 Au22 Au30 170.01(16) . . ?
Au21 Au22 Au15 132.96(13) . . ?
Au21 Au22 Au16 125.72(14) . . ?
Au21 Au22 Au23 97.41(11) . . ?
Au21 Au22 Au30 112.71(13) . . ?
Au23 Au22 Au15 67.02(10) . . ?
Au24 Au22 Au15 122.58(14) . . ?
Au24 Au22 Au16 155.49(14) . . ?
Au24 Au22 Au17 130.47(14) . . ?
Au24 Au22 Au21 73.52(11) . . ?
Au24 Au22 Au23 58.61(9) . . ?
Au24 Au22 Au30 80.28(11) . . ?
Au30 Au22 Au15 113.53(13) . . ?
Au30 Au22 Au16 77.96(10) . . ?
Au30 Au22 Au23 119.01(13) . . ?
Au19 Au23 Au15 91.25(8) . . ?
Au22 Au23 Au15 57.03(8) . . ?
Au22 Au23 Au19 105.35(10) . . ?
Au22 Au23 Au27 153.32(12) . . ?
Au24 Au23 Au15 113.36(9) . . ?
Au24 Au23 Au19 121.58(10) . . ?
Au24 Au23 Au22 58.86(9) . . ?
Au24 Au23 Au27 101.25(9) . . ?
Au26 Au23 Au15 126.71(10) . . ?
Au26 Au23 Au19 63.14(8) . . ?
Au26 Au23 Au22 84.24(10) . . ?
Au26 Au23 Au24 59.67(8) . . ?
Au26 Au23 Au27 69.65(8) . . ?
Au27 Au23 Au15 145.35(10) . . ?
Au27 Au23 Au19 68.23(8) . . ?
S9 Au23 Au15 48.4(3) . . ?
S9 Au23 Au19 91.8(3) . . ?
S9 Au23 Au22 103.5(3) . . ?
S9 Au23 Au24 144.4(3) . . ?
S9 Au23 Au26 154.9(3) . . ?
S9 Au23 Au27 102.6(3) . . ?
Au22 Au24 Au21 53.84(9) . . ?
Au22 Au24 Au25 119.07(13) . . ?
Au22 Au24 Au28 154.71(18) . . ?
Au22 Au24 A28B 142.7(7) . . ?
Au23 Au24 Au21 88.28(8) . . ?
Au23 Au24 Au22 62.53(10) . . ?
Au23 Au24 Au25 127.91(16) . . ?
Au23 Au24 Au28 92.91(14) . . ?
Au23 Au24 A28B 86.1(4) . . ?
Au25 Au24 Au21 65.96(10) . . ?
Au26 Au24 Au21 57.88(7) . . ?
Au26 Au24 Au22 86.05(10) . . ?
Au26 Au24 Au23 59.36(8) . . ?
Au26 Au24 Au25 68.66(15) . . ?
Au26 Au24 Au28 75.4(2) . . ?
Au26 Au24 A28B 59.4(9) . . ?
Au28 Au24 Au21 124.23(18) . . ?
Au28 Au24 Au25 70.08(11) . . ?
A28B Au24 Au21 109.3(9) . . ?
S7 Au24 Au21 105.4(4) . . ?
S7 Au24 Au22 89.9(3) . . ?
S7 Au24 Au23 133.5(4) . . ?
S7 Au24 Au25 97.7(4) . . ?
S7 Au24 Au26 161.3(4) . . ?
S7 Au24 Au28 113.1(4) . . ?
S7 Au24 A28B 127.4(8) . . ?
Au24 Au25 Au26 50.73(7) . . ?
S1 Au25 Au24 102.4(3) . . ?
S1 Au25 Au26 85.5(3) . . ?
S1 Au25 S2 170.9(6) . . ?
S2 Au25 Au24 85.2(4) . . ?
S2 Au25 Au26 103.3(5) . . ?
S1 Au1A Au26 93.2(7) . . ?
S1 Au1A S2 135.0(18) . . ?
S2 Au1A Au26 96.7(8) . . ?
Au19 Au26 Au20 52.44(7) . . ?
Au19 Au26 Au1A 157.2(8) . . ?
Au19 Au26 A28B 124.1(4) . . ?
Au21 Au26 Au19 104.88(9) . . ?
Au21 Au26 Au20 53.52(7) . . ?
Au21 Au26 Au1A 71.2(4) . . ?
Au21 Au26 A28B 128.7(6) . . ?
Au23 Au26 Au19 63.09(8) . . ?
Au23 Au26 Au20 65.66(7) . . ?
Au23 Au26 Au21 96.88(9) . . ?
Au23 Au26 Au24 60.98(8) . . ?
Au23 Au26 Au1A 138.9(8) . . ?
Au23 Au26 A28B 92.6(8) . . ?
Au24 Au26 Au19 122.80(10) . . ?
Au24 Au26 Au20 93.35(8) . . ?
Au24 Au26 Au21 71.45(8) . . ?
Au24 Au26 Au1A 78.1(8) . . ?
Au24 Au26 A28B 69.8(10) . . ?
Au1A Au26 Au20 123.5(4) . . ?
A28B Au26 Au20 157.5(9) . . ?
A28B Au26 Au1A 69.0(6) . . ?
S5 Au26 Au19 92.0(4) . . ?
S5 Au26 Au20 94.6(4) . . ?
S5 Au26 Au21 82.7(3) . . ?
S5 Au26 Au23 154.2(4) . . ?
S5 Au26 Au24 140.5(4) . . ?
S5 Au26 Au1A 65.4(9) . . ?
S5 Au26 A28B 107.8(10) . . ?
Au23 Au27 Au19 56.21(7) . . ?
Au23 Au27 Au26 51.37(7) . . ?
Au23 Au27 A28B 85.5(6) . . ?
Au26 Au27 Au19 53.99(7) . . ?
A28B Au27 Au19 110.1(5) . . ?
A28B Au27 Au26 56.4(4) . . ?
S3 Au27 Au19 139.7(3) . . ?
S3 Au27 Au23 84.5(3) . . ?
S3 Au27 Au26 96.0(4) . . ?
S3 Au27 A28B 52.4(10) . . ?
S4 Au27 Au19 45.5(3) . . ?
S4 Au27 Au23 100.7(3) . . ?
S4 Au27 Au26 87.8(4) . . ?
S4 Au27 A28B 128.1(10) . . ?
S4 Au27 S3 174.8(5) . . ?
S2 Au28 Au24 88.1(5) . . ?
S3 Au28 Au24 96.3(3) . . ?
S3 Au28 S2 170.5(7) . . ?
Au26 A28B Au24 50.8(3) . . ?
Au26 A28B Au27 63.8(5) . . ?
Au27 A28B Au24 87.1(5) . . ?
S2 A28B Au24 77.1(10) . . ?
S2 A28B Au26 105.0(7) . . ?
S2 A28B Au27 164.2(13) . . ?
S3 A28B Au24 84.3(11) . . ?
S3 A28B Au26 98.3(6) . . ?
S3 A28B Au27 47.5(4) . . ?
S3 A28B S2 129(2) . . ?
S13 Au29 Au7 90.0(4) . . ?
S13 Au29 S14 174.9(7) . . ?
S14 Au29 Au7 90.6(3) . . ?
S7 Au30 Au22 89.5(4) . . ?
S8 Au30 Au22 92.7(3) . . ?
S8 Au30 S7 175.0(5) . . ?
Au25 S1 Au21 95.4(5) . . ?
Au1A S1 Au21 101.2(8) . . ?
C1 S1 Au21 111.6(18) . . ?
C1 S1 Au25 100.5(19) . . ?
C1 S1 Au1A 119(2) . . ?
Au28 S2 Au25 95.5(7) . . ?
A28B S2 Au1A 78.5(11) . . ?
C5 S2 Au25 105(3) . . ?
C5 S2 Au1A 88(3) . . ?
C5 S2 Au28 109(3) . . ?
C5 S2 A28B 93(3) . . ?
Au27 S3 A28B 80.1(11) . . ?
Au28 S3 Au27 99.5(6) . . ?
C9 S3 Au27 105(2) . . ?
C9 S3 Au28 106(2) . . ?
C9 S3 A28B 101(2) . . ?
Au27 S4 Au19 90.2(5) . . ?
C13 S4 Au19 111(2) . . ?
C13 S4 Au27 112(2) . . ?
Au18 S5 Au26 99.0(5) . . ?
C17 S5 Au18 112(2) . . ?
C17 S5 Au26 118(2) . . ?
Au18 S6 Au12 95.3(5) . . ?
C21 S6 Au12 111(2) . . ?
C21 S6 Au18 111(2) . . ?
Au30 S7 Au24 98.9(5) . . ?
C25 S7 Au24 113(2) . . ?
C25 S7 Au30 100(2) . . ?
Au30 S8 Au16 97.3(4) . . ?
C29 S8 Au16 102.2(20) . . ?
C29 S8 Au30 110(2) . . ?
Au23 S9 Au15 83.5(5) . . ?
C33 S9 Au15 114(2) . . ?
C33 S9 Au23 113(2) . . ?
Au14 S10 Au8 89.3(4) . . ?
C37 S10 Au8 111(2) . . ?
C37 S10 Au14 113(2) . . ?
Au11 S11 Au17 92.2(4) . . ?
C41 S11 Au11 109(2) . . ?
C41 S11 Au17 114(2) . . ?
Au11 S12 Au5 91.6(4) . . ?
C45 S12 Au5 116.3(16) . . ?
C45 S12 Au11 112.9(17) . . ?
Au29 S13 Au13 102.1(6) . . ?
C49 S13 Au13 110(3) . . ?
C49 S13 Au29 108(2) . . ?
Au29 S14 Au2 99.9(5) . . ?
C53 S14 Au2 112(2) . . ?
C53 S14 Au29 102(3) . . ?
Au4 S15 Au9 91.9(4) . . ?
C57 S15 Au4 106.3(19) . . ?
C57 S15 Au9 104.9(18) . . ?
Au1 S16 Au4 88.6(5) . . ?
C61 S16 Au1 108(2) . . ?
C61 S16 Au4 108(2) . . ?
Au3 S17 Au1 93.5(5) . . ?
C65 S17 Au1 107(2) . . ?
C65 S17 Au3 106(2) . . ?
Au3 S18 Au6 90.1(5) . . ?
C69 S18 Au3 106.5(18) . . ?
C69 S18 Au6 112.4(19) . . ?
C2 C1 S1 112(4) . . ?
C2 C1 C3 112(5) . . ?
C2 C1 C4 105(5) . . ?
C3 C1 S1 109(4) . . ?
C3 C1 C4 116(5) . . ?
C4 C1 S1 102(4) . . ?
C6 C5 S2 102(5) . . ?
C6 C5 C7 112(7) . . ?
C7 C5 S2 96(5) . . ?
C8 C5 S2 110(5) . . ?
C8 C5 C6 117(7) . . ?
C8 C5 C7 117(7) . . ?
C10 C9 S3 107(4) . . ?
C11 C9 S3 118(5) . . ?
C11 C9 C10 110(6) . . ?
C11 C9 C12 112(5) . . ?
C12 C9 S3 110(5) . . ?
C12 C9 C10 98(6) . . ?
C14 C13 S4 110(4) . . ?
C15 C13 S4 112(5) . . ?
C15 C13 C14 109(5) . . ?
C15 C13 C16 103(5) . . ?
C16 C13 S4 111(5) . . ?
C16 C13 C14 112(5) . . ?
C18 C17 S5 111(4) . . ?
C19 C17 S5 105(4) . . ?
C19 C17 C18 109(5) . . ?
C20 C17 S5 109(4) . . ?
C20 C17 C18 118(5) . . ?
C20 C17 C19 104(5) . . ?
C22 C21 S6 103(5) . . ?
C22 C21 C24 113(6) . . ?
C23 C21 S6 104(5) . . ?
C23 C21 C22 120(7) . . ?
C23 C21 C24 112(6) . . ?
C24 C21 S6 103(5) . . ?
C26 C25 S7 96(4) . . ?
C27 C25 S7 107(5) . . ?
C27 C25 C26 108(5) . . ?
C28 C25 S7 112(5) . . ?
C28 C25 C26 110(6) . . ?
C28 C25 C27 120(6) . . ?
C30 C29 S8 105(4) . . ?
C31 C29 S8 102(4) . . ?
C31 C29 C30 110(5) . . ?
C31 C29 C32 114(6) . . ?
C32 C29 S8 113(4) . . ?
C32 C29 C30 112(5) . . ?
C34 C33 S9 106(4) . . ?
C35 C33 S9 102(5) . . ?
C35 C33 C34 105(6) . . ?
C36 C33 S9 115(5) . . ?
C36 C33 C34 122(6) . . ?
C36 C33 C35 105(6) . . ?
C38 C37 S10 115(4) . . ?
C39 C37 S10 110(5) . . ?
C39 C37 C38 104(5) . . ?
C40 C37 S10 110(5) . . ?
C40 C37 C38 98(6) . . ?
C40 C37 C39 118(6) . . ?
C42 C41 S11 106(4) . . ?
C42 C41 C43 108(5) . . ?
C43 C41 S11 104(4) . . ?
C44 C41 S11 112(5) . . ?
C44 C41 C42 115(5) . . ?
C44 C41 C43 110(5) . . ?
C46 C45 S12 111(3) . . ?
C47 C45 S12 109(4) . . ?
C47 C45 C46 108(4) . . ?
C47 C45 C48 114(4) . . ?
C48 C45 S12 104(3) . . ?
C48 C45 C46 111(4) . . ?
C50 C49 S13 111(5) . . ?
C50 C49 C52 117(6) . . ?
C51 C49 S13 108(5) . . ?
C51 C49 C50 96(7) . . ?
C51 C49 C52 120(6) . . ?
C52 C49 S13 105(6) . . ?
C54 C53 S14 111(5) . . ?
C54 C53 C55 104(6) . . ?
C55 C53 S14 102(4) . . ?
C56 C53 S14 116(5) . . ?
C56 C53 C54 116(6) . . ?
C56 C53 C55 107(6) . . ?
C58 C57 S15 100(3) . . ?
C59 C57 S15 117(4) . . ?
C59 C57 C58 110(5) . . ?
C59 C57 C60 119(5) . . ?
C60 C57 S15 107(4) . . ?
C60 C57 C58 100(4) . . ?
C62 C61 S16 118(5) . . ?
C62 C61 C63 108(5) . . ?
C62 C61 C64 105(5) . . ?
C63 C61 S16 106(4) . . ?
C63 C61 C64 112(5) . . ?
C64 C61 S16 107(4) . . ?
C66 C65 S17 107(4) . . ?
C67 C65 S17 108(4) . . ?
C67 C65 C66 113(5) . . ?
C68 C65 S17 102(4) . . ?
C68 C65 C66 117(5) . . ?
C68 C65 C67 109(5) . . ?
C70 C69 S18 99(4) . . ?
C70 C69 C71 118(5) . . ?
C70 C69 C72 114(5) . . ?
C71 C69 S18 111(4) . . ?
C71 C69 C72 112(6) . . ?
C72 C69 S18 100(4) . . ?
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 Au2 3.002(3) . ?
Au1 Au3 3.358(3) . ?
Au1 Au4 3.217(3) . ?
Au1 Au5 3.133(3) . ?
Au1 S16 2.292(15) . ?
Au1 S17 2.323(15) . ?
Au2 Au3 3.020(3) . ?
Au2 Au5 2.646(3) . ?
Au2 Au6 3.100(3) . ?
Au2 Au7 2.794(4) . ?
Au2 Au8 2.725(3) . ?
Au2 S14 2.380(14) . ?
Au3 Au5 3.190(3) . ?
Au3 Au6 3.317(3) . ?
Au3 S17 2.289(15) . ?
Au3 S18 2.296(15) . ?
Au4 Au5 3.192(3) . ?
Au4 Au8 2.928(3) . ?
Au4 Au9 3.364(3) . ?
Au4 S15 2.305(13) . ?
Au4 S16 2.313(14) . ?
Au5 Au6 2.891(3) . ?
Au5 Au8 2.721(3) . ?
Au5 Au9 3.092(3) . ?
Au5 Au10 3.206(3) . ?
Au5 Au11 3.361(3) . ?
Au5 S12 2.390(11) . ?
Au6 Au7 2.805(4) . ?
Au6 Au10 2.727(3) . ?
Au6 Au11 3.044(3) . ?
Au6 Au12 2.686(3) . ?
Au6 S18 2.390(14) . ?
Au7 Au8 2.765(4) . ?
Au7 Au10 2.745(4) . ?
Au7 Au12 2.760(4) . ?
Au7 Au13 2.838(4) . ?
Au7 Au14 2.869(4) . ?
Au7 Au29 2.704(4) . ?
Au8 Au9 2.933(3) . ?
Au8 Au10 3.087(3) . ?
Au8 Au14 3.284(3) . ?
Au8 S10 2.341(13) . ?
Au9 Au10 2.798(3) . ?
Au9 Au15 2.691(3) . ?
Au9 Au16 2.773(3) . ?
Au9 S15 2.374(12) . ?
Au10 Au11 3.136(3) . ?
Au10 Au12 2.943(3) . ?
Au10 Au15 2.834(3) . ?
Au10 Au16 2.708(3) . ?
Au10 Au17 2.852(3) . ?
Au10 Au20 2.960(3) . ?
Au11 Au16 3.060(3) . ?
Au11 S11 2.313(12) . ?
Au11 S12 2.297(12) . ?
Au12 Au13 3.054(3) . ?
Au12 Au17 2.849(3) . ?
Au12 Au20 2.843(3) . ?
Au12 S6 2.381(13) . ?
Au13 Au14 2.734(3) . ?
Au13 Au18 3.204(3) . ?
Au13 Au19 2.749(3) . ?
Au13 Au20 2.753(3) . ?
Au13 S13 2.387(15) . ?
Au14 Au15 2.963(3) . ?
Au14 Au19 2.715(3) . ?
Au14 Au20 2.812(3) . ?
Au14 S10 2.331(13) . ?
Au15 Au16 2.756(3) . ?
Au15 Au20 3.317(3) . ?
Au15 Au22 2.866(4) . ?
Au15 Au23 3.145(3) . ?
Au15 S9 2.368(13) . ?
Au16 Au17 3.085(3) . ?
Au16 Au22 2.791(4) . ?
Au16 S8 2.369(12) . ?
Au17 Au20 2.912(3) . ?
Au17 Au21 2.703(3) . ?
Au17 Au22 2.765(4) . ?
Au17 S11 2.388(12) . ?
Au18 Au20 3.166(3) . ?
Au18 Au21 3.122(3) . ?
Au18 S5 2.311(15) . ?
Au18 S6 2.303(15) . ?
Au19 Au20 2.712(3) . ?
Au19 Au23 2.962(3) . ?
Au19 Au26 2.963(3) . ?
Au19 Au27 3.310(3) . ?
Au19 S4 2.361(13) . ?
Au20 Au21 2.756(3) . ?
Au20 Au22 2.719(4) . ?
Au21 Au22 2.774(4) . ?
Au21 Au24 3.295(3) . ?
Au21 Au26 2.943(3) . ?
Au21 S1 2.352(12) . ?
Au22 Au23 2.831(4) . ?
Au22 Au24 2.731(4) . ?
Au22 Au30 2.779(4) . ?
Au23 Au24 2.723(3) . ?
Au23 Au26 2.679(3) . ?
Au23 Au27 2.939(3) . ?
Au23 S9 2.355(14) . ?
Au24 Au25 3.025(5) . ?
Au24 Au26 2.688(3) . ?
Au24 Au28 2.928(4) . ?
Au24 A28B 3.26(3) . ?
Au24 S7 2.357(15) . ?
Au25 Au26 3.234(5) . ?
Au25 S1 2.308(15) . ?
Au25 S2 2.325(18) . ?
Au1A Au26 3.041(19) . ?
Au1A S1 2.15(2) . ?
Au1A S2 2.84(3) . ?
Au26 A28B 2.98(3) . ?
Au26 S5 2.400(14) . ?
Au27 A28B 3.10(2) . ?
Au27 S3 2.320(14) . ?
Au27 S4 2.313(14) . ?
Au28 S2 2.292(18) . ?
Au28 S3 2.275(16) . ?
A28B S2 2.55(3) . ?
A28B S3 2.49(4) . ?
Au29 S13 2.286(16) . ?
Au29 S14 2.324(16) . ?
Au30 S7 2.317(14) . ?
Au30 S8 2.299(13) . ?
S1 C1 1.91(6) . ?
S2 C5 1.92(7) . ?
S3 C9 1.78(6) . ?
S4 C13 1.80(6) . ?
S5 C17 1.83(6) . ?
S6 C21 2.00(7) . ?
S7 C25 1.93(7) . ?
S8 C29 1.88(6) . ?
S9 C33 1.89(6) . ?
S10 C37 1.87(5) . ?
S11 C41 1.88(6) . ?
S12 C45 1.84(5) . ?
S13 C49 1.87(9) . ?
S14 C53 1.80(6) . ?
S15 C57 1.90(6) . ?
S16 C61 1.87(6) . ?
S17 C65 1.93(6) . ?
S18 C69 1.98(6) . ?
C1 C2 1.38(8) . ?
C1 C3 1.44(8) . ?
C1 C4 1.67(8) . ?
C5 C6 1.51(10) . ?
C5 C7 1.59(10) . ?
C5 C8 1.51(10) . ?
C9 C10 1.53(9) . ?
C9 C11 1.44(8) . ?
C9 C12 1.47(9) . ?
C13 C14 1.49(8) . ?
C13 C15 1.45(8) . ?
C13 C16 1.47(8) . ?
C17 C18 1.63(9) . ?
C17 C19 1.61(8) . ?
C17 C20 1.55(8) . ?
C21 C22 1.41(9) . ?
C21 C23 1.39(9) . ?
C21 C24 1.49(10) . ?
C25 C26 1.70(9) . ?
C25 C27 1.47(9) . ?
C25 C28 1.44(9) . ?
C29 C30 1.57(8) . ?
C29 C31 1.47(8) . ?
C29 C32 1.48(8) . ?
C33 C34 1.58(9) . ?
C33 C35 1.51(9) . ?
C33 C36 1.48(9) . ?
C37 C38 1.49(8) . ?
C37 C39 1.44(8) . ?
C37 C40 1.42(9) . ?
C41 C42 1.42(8) . ?
C41 C43 1.50(8) . ?
C41 C44 1.37(8) . ?
C45 C46 1.61(7) . ?
C45 C47 1.52(7) . ?
C45 C48 1.54(6) . ?
C49 C50 1.55(10) . ?
C49 C51 1.53(11) . ?
C49 C52 1.64(10) . ?
C53 C54 1.47(9) . ?
C53 C55 1.69(10) . ?
C53 C56 1.40(9) . ?
C57 C58 1.77(8) . ?
C57 C59 1.35(7) . ?
C57 C60 1.51(8) . ?
C61 C62 1.42(8) . ?
C61 C63 1.62(8) . ?
C61 C64 1.63(9) . ?
C65 C66 1.68(9) . ?
C65 C67 1.48(8) . ?
C65 C68 1.47(8) . ?
C69 C70 1.45(8) . ?
C69 C71 1.45(8) . ?
C69 C72 1.54(8) . ?
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 S16 C61 C62 45(5) . . . . ?
Au1 S16 C61 C63 -77(4) . . . . ?
Au1 S16 C61 C64 163(3) . . . . ?
Au2 S14 C53 C54 41(6) . . . . ?
Au2 S14 C53 C55 -69(5) . . . . ?
Au2 S14 C53 C56 176(5) . . . . ?
Au4 S16 C61 C62 -50(6) . . . . ?
Au4 S16 C61 C63 -171(4) . . . . ?
Au4 S16 C61 C64 69(4) . . . . ?
Au5 S12 C45 C46 64(4) . . . . ?
Au5 S12 C45 C47 -55(4) . . . . ?
Au5 S12 C45 C48 -177(3) . . . . ?
Au8 S10 C37 C38 -64(6) . . . . ?
Au8 S10 C37 C39 178(4) . . . . ?
Au8 S10 C37 C40 45(5) . . . . ?
Au11 S11 C41 C42 -160(4) . . . . ?
Au11 S11 C41 C43 86(4) . . . . ?
Au11 S11 C41 C44 -33(5) . . . . ?
Au11 S12 C45 C46 -40(4) . . . . ?
Au11 S12 C45 C47 -159(3) . . . . ?
Au11 S12 C45 C48 79(3) . . . . ?
Au13 S13 C49 C50 53(6) . . . . ?
Au13 S13 C49 C51 -50(5) . . . . ?
Au13 S13 C49 C52 -180(4) . . . . ?
Au14 S10 C37 C38 34(6) . . . . ?
Au14 S10 C37 C39 -83(5) . . . . ?
Au14 S10 C37 C40 144(4) . . . . ?
Au15 S9 C33 C34 151(4) . . . . ?
Au15 S9 C33 C35 41(5) . . . . ?
Au15 S9 C33 C36 -71(6) . . . . ?
Au16 S8 C29 C30 -169(4) . . . . ?
Au16 S8 C29 C31 77(4) . . . . ?
Au16 S8 C29 C32 -46(5) . . . . ?
Au17 S11 C41 C42 -58(5) . . . . ?
Au17 S11 C41 C43 -172(3) . . . . ?
Au17 S11 C41 C44 68(5) . . . . ?
Au18 S5 C17 C18 31(5) . . . . ?
Au18 S5 C17 C19 -88(4) . . . . ?
Au18 S5 C17 C20 162(4) . . . . ?
Au19 S4 C13 C14 178(4) . . . . ?
Au19 S4 C13 C15 56(5) . . . . ?
Au19 S4 C13 C16 -58(5) . . . . ?
Au23 S9 C33 C34 58(5) . . . . ?
Au23 S9 C33 C35 -52(5) . . . . ?
Au23 S9 C33 C36 -164(5) . . . . ?
Au26 S5 C17 C18 -83(5) . . . . ?
Au26 S5 C17 C19 159(3) . . . . ?
Au26 S5 C17 C20 49(5) . . . . ?
Au27 S3 C9 C10 88(5) . . . . ?
Au27 S3 C9 C11 -37(6) . . . . ?
Au27 S3 C9 C12 -167(5) . . . . ?
Au27 S4 C13 C14 79(5) . . . . ?
Au27 S4 C13 C15 -43(5) . . . . ?
Au27 S4 C13 C16 -157(4) . . . . ?
Au28 S3 C9 C10 -168(4) . . . . ?
Au28 S3 C9 C11 68(6) . . . . ?
Au28 S3 C9 C12 -62(5) . . . . ?
A28B S3 C9 C10 170(4) . . . . ?
A28B S3 C9 C11 46(6) . . . . ?
A28B S3 C9 C12 -84(5) . . . . ?
Au29 S13 C49 C50 164(5) . . . . ?
Au29 S13 C49 C51 61(5) . . . . ?
Au29 S13 C49 C52 -69(5) . . . . ?
Au29 S14 C53 C54 -65(5) . . . . ?
Au29 S14 C53 C55 -175(4) . . . . ?
Au29 S14 C53 C56 70(6) . . . . ?
Au30 S8 C29 C30 -66(4) . . . . ?
Au30 S8 C29 C31 179(3) . . . . ?
Au30 S8 C29 C32 56(5) . . . . ?
