#------------------------------------------------------------------------------
#$Date: 2019-11-03 13:01:30 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221473 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/83/4128350.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_4128350
loop_
_publ_author_name
'Fei, Wenwen'
'Antonello, Sabrina'
'Dainese, Tiziano'
'Dolmella, Alessandro'
'Lahtinen, Manu'
'Rissanen, Kari'
'Venzo, Alfonso'
'Maran, Flavio'
_publ_section_title
;
 Metal Doping of Au₂₅(SR)₁₈⁻ Clusters:
 Insights and Hindsights.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16033
_journal_page_last               16045
_journal_paper_doi               10.1021/jacs.9b08228
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C144 H162 Au24 Hg1 S18'
_chemical_formula_sum            'C144 H162 Au24 Hg S18'
_chemical_formula_weight         7397.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-03
_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
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.2914(4)
_cell_length_b                   27.0095(3)
_cell_length_c                   18.5163(2)
_cell_measurement_reflns_used    37551
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      29.6910
_cell_measurement_theta_min      1.9770
_cell_volume                     15649.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -42.00 100.50   0.75  100.00    --   16.09  19.00-120.00  190
  2  ω    -49.00   0.50   0.75  100.00    --  -16.25  57.00 150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0139006000
_diffrn_orient_matrix_UB_12      -0.0090642000
_diffrn_orient_matrix_UB_13      -0.0272228000
_diffrn_orient_matrix_UB_21      -0.0179085000
_diffrn_orient_matrix_UB_22      0.0068450000
_diffrn_orient_matrix_UB_23      0.0212597000
_diffrn_orient_matrix_UB_31      -0.0001476000
_diffrn_orient_matrix_UB_32      0.0236784000
_diffrn_orient_matrix_UB_33      -0.0165499000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71320
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.500
_diffrn_reflns_theta_min         1.863
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    23.657
_exptl_absorpt_correction_T_max  0.499
_exptl_absorpt_correction_T_min  0.041
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018) Analytical numeric absorption correction using a multifaceted crystal 			model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.140
_exptl_crystal_description       plate
_exptl_crystal_F_000             13160
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.751
_refine_diff_density_min         -1.808
_refine_diff_density_rms         0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         19473
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0119P)²+181.6796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17027
_reflns_number_total             19473
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b08228_si_003.cif
_cod_data_source_block           fw172_fm_190207b_r2-abs
_cod_database_code               4128350
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Au24 Hg1 S18 C144 H162'
_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   0.537
_shelx_estimated_absorpt_t_min   0.053
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{Au2, Hg2}
{Au3, Hg3}
{Au4, Hg4}
{Au5, Hg5}
{Au6, Hg6}
{Au7, Hg7}
3. Restrained distances
 C35A-C34A
 1.51 with sigma of 0.02
 C34B-C33B = C35B-C34B
 1.51 with sigma of 0.02
 C28B-C27 = C32B-C27
 1.39 with sigma of 0.02
4. Restrained planarity
 C50B, C51B, C52B, C53B, C54B, C55B, C56B
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(Au2) = Uanis(Hg2)
Uanis(Au3) = Uanis(Hg3)
Uanis(Au4) = Uanis(Hg4)
Uanis(Au5) = Uanis(Hg5)
Uanis(Au6) = Uanis(Hg6)
Uanis(Au7) = Uanis(Hg7)
Uanis(C40A) = Uanis(C39A) = Uanis(C38A) = Uanis(C37A) = Uanis(C36A) =
Uanis(C35A) = Uanis(C40B) = Uanis(C39B) = Uanis(C38B) = Uanis(C37B) =
Uanis(C36B) = Uanis(C35B)
Uanis(C34A) = Uanis(C34B) = Uanis(C33A) = Uanis(C33B) = Uanis(C35A) =
Uanis(C35B)
Uanis(Au13) = Uanis(Au23)
Uanis(S7A) = Uanis(S7B)
Uanis(C49A) = Uanis(C49B)
Uanis(C54B) = Uanis(C54A)
Uanis(C50A) = Uanis(C50B)
Uanis(C51B) = Uanis(C56B) = Uanis(C55B) = Uanis(C54B) = Uanis(C53B) =
Uanis(C52B) = Uanis(C50B)
Uanis(C28A) = Uanis(C29A) = Uanis(C30A) = Uanis(C31A) = Uanis(C32A)
Uanis(C32B) = Uanis(C31B) = Uanis(C30B) = Uanis(C29B) = Uanis(C28B)
6. Others
 Sof(S5A)=Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=
 Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=
 Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(C35B)=Sof(C36B)=Sof(H36B)=Sof(C37B)=
 Sof(H37B)=Sof(C38B)=Sof(H38B)=Sof(C39B)=Sof(H39B)=Sof(C40B)=Sof(H40B)=1-FVAR(1)
 Sof(S5B)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33B)=Sof(H33C)=Sof(H33D)=
 Sof(C34B)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=
 Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=FVAR(1)
 Sof(Au23)=Sof(S7B)=Sof(C49B)=Sof(H49C)=Sof(H49D)=Sof(C50B)=Sof(H50C)=
 Sof(H50D)=Sof(C51B)=Sof(H51B)=Sof(C52B)=Sof(H52B)=Sof(C53B)=Sof(H53B)=
 Sof(C54B)=Sof(H54B)=Sof(C55B)=Sof(H55B)=Sof(C56B)=1-FVAR(2)
 Sof(Au13)=Sof(S7A)=Sof(C49A)=Sof(H49A)=Sof(H49B)=Sof(C50A)=Sof(H50A)=
 Sof(H50B)=Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=
 Sof(H54A)=Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(H56A)=FVAR(2)
 Fixed Sof: Hg2(0.0833) Hg3(0.0833) Hg4(0.0833) Hg5(0.0833) Hg6(0.0833)
 Hg7(0.0833) Au2(0.9167) Au3(0.9167) Au4(0.9167) Au5(0.9167) Au6(0.9167)
 Au7(0.9167)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C9(H9A,H9B), C10(H10A,H10B), C17(H17A,H17B),
 C18(H18A,H18B), C25(H25A,H25B), C26(H26A,H26B), C33A(H33A,H33B), C33B(H33C,
 H33D), C34A(H34A,H34B), C34B(H34C,H34D), C41(H41A,H41B), C42(H42A,H42B),
 C49A(H49A,H49B), C49B(H49C,H49D), C50A(H50A,H50B), C50B(H50C,H50D), C57(H57A,
 H57B), C58(H58A,H58B), C65(H65A,H65B), C66(H66A,H66B)
7.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
 C28A(H28A), C28B(H28B), C29A(H29A), C29B(H29B), C30A(H30A), C30B(H30B),
 C31A(H31A), C31B(H31B), C32A(H32A), C32B(H32B), C36A(H36A), C37A(H37A),
 C38A(H38A), C39A(H39A), C40A(H40A), C36B(H36B), C37B(H37B), C38B(H38B),
 C39B(H39B), C40B(H40B), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C51B(H51B), C52B(H52B), C53B(H53B), C54B(H54B), C55B(H55B), C52A(H52A),
 C53A(H53A), C54A(H54A), C55A(H55A), C56A(H56A), C60(H60), C61(H61), C62(H62),
 C63(H63), C64(H64), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
7.c Fitted hexagon refined as free rotating group:
 C35A(C36A,C37A,C38A,C39A,C40A), C35B(C36B,C37B,C38B,C39B,C40B), C51B(C52B,
 C53B,C54B,C55B,C56B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.609
_oxdiff_exptl_absorpt_empirical_full_min 0.561
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
Hg2 Hg 0.57756(2) 0.54987(2) 0.49546(2) 0.01659(7) Uani 0.0833 1 d . . . A 2
Hg3 Hg 0.52316(2) 0.54617(2) 0.62793(2) 0.01778(7) Uani 0.0833 1 d . . . A 2
Hg4 Hg 0.56798(2) 0.45537(2) 0.57316(2) 0.01673(7) Uani 0.0833 1 d . . . A 2
Hg5 Hg 0.56605(2) 0.46331(2) 0.41489(2) 0.01821(7) Uani 0.0833 1 d . . . A 2
Hg6 Hg 0.51511(2) 0.55132(2) 0.37137(2) 0.01759(7) Uani 0.0833 1 d . . . A 2
Hg7 Hg 0.49634(2) 0.60285(2) 0.50978(2) 0.01804(8) Uani 0.0833 1 d . . . A 2
Au1 Au 0.500000 0.500000 0.500000 0.01237(9) Uani 1 2 d S T P . .
Au2 Au 0.57756(2) 0.54987(2) 0.49546(2) 0.01659(7) Uani 0.9167 1 d . . . A 1
Au3 Au 0.52316(2) 0.54617(2) 0.62793(2) 0.01778(7) Uani 0.9167 1 d . . . A 1
Au4 Au 0.56798(2) 0.45537(2) 0.57316(2) 0.01673(7) Uani 0.9167 1 d . . . A 1
Au5 Au 0.56605(2) 0.46331(2) 0.41489(2) 0.01821(7) Uani 0.9167 1 d . . . A 1
Au6 Au 0.51511(2) 0.55132(2) 0.37137(2) 0.01759(7) Uani 0.9167 1 d . . . A 1
Au7 Au 0.49634(2) 0.60285(2) 0.50978(2) 0.01804(8) Uani 0.9167 1 d . . . A 1
Au8 Au 0.57160(2) 0.64428(2) 0.60389(2) 0.02131(8) Uani 1 1 d . . . . .
Au9 Au 0.55993(2) 0.46525(2) 0.74057(2) 0.02078(8) Uani 1 1 d . . . . .
Au10 Au 0.54096(2) 0.35341(2) 0.63813(2) 0.02187(8) Uani 1 1 d . . . . .
Au11 Au 0.53726(2) 0.36414(2) 0.33233(2) 0.02135(8) Uani 1 1 d . . . . .
Au12 Au 0.65594(2) 0.47778(2) 0.48397(2) 0.01739(7) Uani 1 1 d . . . . .
Au13 Au 0.61390(2) 0.55621(3) 0.34107(2) 0.01835(13) Uani 0.8601(19) 1 d . . .
A 1
Au23 Au 0.61483(10) 0.53481(17) 0.33377(17) 0.01835(13) Uani 0.1399(19) 1 d . .
. A 2
S1 S 0.52040(9) 0.31569(8) 0.53090(13) 0.0228(5) Uani 1 1 d . . . . .
S2 S 0.56470(9) 0.38061(9) 0.74952(13) 0.0252(5) Uani 1 1 d . . . . .
S3 S 0.55750(8) 0.55051(9) 0.74227(12) 0.0225(5) Uani 1 1 d . . . . .
S4 S 0.64129(8) 0.43132(8) 0.58494(12) 0.0179(4) Uani 1 1 d . . . . .
S5A S 0.5267(7) 0.6735(7) 0.6971(8) 0.017(3) Uani 0.439(7) 1 d . . . A 2
S5B S 0.5254(6) 0.6813(6) 0.6787(7) 0.021(2) Uani 0.561(7) 1 d . . . A 1
S6 S 0.62578(8) 0.61310(8) 0.53342(12) 0.0172(4) Uani 1 1 d . . . . .
S7A S 0.55736(9) 0.59547(10) 0.28426(14) 0.0206(6) Uani 0.8601(19) 1 d . . . A
1
S7B S 0.5543(6) 0.5500(6) 0.2661(9) 0.0206(6) Uani 0.1399(19) 1 d . . . A 2
S8 S 0.67644(8) 0.51911(9) 0.38176(12) 0.0213(5) Uani 1 1 d . . . . .
S9 S 0.60223(8) 0.40353(9) 0.34306(13) 0.0225(5) Uani 1 1 d . . . . .
C1 C 0.4706(3) 0.2833(4) 0.5499(5) 0.026(2) Uani 1 1 d . . . . .
H1A H 0.454462 0.280323 0.504172 0.032 Uiso 1 1 calc R . . . .
H1B H 0.477789 0.249291 0.565912 0.032 Uiso 1 1 calc R . . . .
C2 C 0.4414(4) 0.3060(4) 0.6058(6) 0.030(2) Uani 1 1 d . . . . .
H2A H 0.458436 0.313574 0.649502 0.036 Uiso 1 1 calc R . . . .
H2B H 0.430405 0.337788 0.586653 0.036 Uiso 1 1 calc R . . . .
C3 C 0.4043(4) 0.2744(4) 0.6272(5) 0.029(2) Uani 1 1 d . . . . .
C4 C 0.3618(4) 0.2903(4) 0.6149(6) 0.033(3) Uani 1 1 d . . . . .
H4 H 0.356839 0.321195 0.591790 0.040 Uiso 1 1 calc R . . . .
C5 C 0.3272(4) 0.2613(4) 0.6361(6) 0.039(3) Uani 1 1 d . . . . .
H5 H 0.298764 0.272075 0.627150 0.047 Uiso 1 1 calc R . . . .
C6 C 0.3350(5) 0.2154(4) 0.6712(6) 0.041(3) Uani 1 1 d . . . . .
H6 H 0.311703 0.195198 0.685976 0.050 Uiso 1 1 calc R . . . .
C7 C 0.3756(4) 0.2007(5) 0.6837(6) 0.042(3) Uani 1 1 d . . . . .
H7 H 0.380537 0.170011 0.707439 0.050 Uiso 1 1 calc R . . . .
C8 C 0.4105(4) 0.2295(4) 0.6623(6) 0.037(3) Uani 1 1 d . . . . .
H8 H 0.438665 0.218261 0.671947 0.044 Uiso 1 1 calc R . . . .
C9 C 0.6220(3) 0.3657(3) 0.7485(5) 0.023(2) Uani 1 1 d . . . . .
H9A H 0.625709 0.330205 0.737033 0.027 Uiso 1 1 calc R . . . .
H9B H 0.636170 0.385171 0.710011 0.027 Uiso 1 1 calc R . . . .
C10 C 0.6437(3) 0.3769(4) 0.8209(5) 0.029(2) Uani 1 1 d . . . . .
H10A H 0.637056 0.411462 0.834887 0.035 Uiso 1 1 calc R . . . .
H10B H 0.631507 0.354838 0.858258 0.035 Uiso 1 1 calc R . . . .
C11 C 0.6912(4) 0.3704(4) 0.8193(5) 0.032(3) Uani 1 1 d . . . . .
C12 C 0.7175(4) 0.4015(4) 0.8604(7) 0.044(3) Uani 1 1 d . . . . .
H12 H 0.704903 0.427266 0.888062 0.053 Uiso 1 1 calc R . . . .
C13 C 0.7605(5) 0.3955(5) 0.8615(9) 0.059(4) Uani 1 1 d . . . . .
H13 H 0.777490 0.417132 0.889925 0.071 Uiso 1 1 calc R . . . .
C14 C 0.7802(5) 0.3582(7) 0.8219(8) 0.066(5) Uani 1 1 d . . . . .
H14 H 0.810346 0.354487 0.822361 0.079 Uiso 1 1 calc R . . . .
C15 C 0.7545(5) 0.3267(8) 0.7817(8) 0.076(6) Uani 1 1 d . . . . .
H15 H 0.766960 0.300482 0.754647 0.091 Uiso 1 1 calc R . . . .
C16 C 0.7104(4) 0.3336(6) 0.7810(7) 0.054(4) Uani 1 1 d . . . . .
H16 H 0.693173 0.311887 0.753004 0.065 Uiso 1 1 calc R . . . .
C17 C 0.5173(3) 0.5676(4) 0.8108(5) 0.029(2) Uani 1 1 d . . . . .
H17A H 0.500479 0.596369 0.793960 0.035 Uiso 1 1 calc R . . . .
H17B H 0.497431 0.539556 0.818894 0.035 Uiso 1 1 calc R . . . .
C18 C 0.5402(4) 0.5803(5) 0.8807(5) 0.038(3) Uani 1 1 d . . . . .
H18A H 0.554971 0.550572 0.899525 0.046 Uiso 1 1 calc R . . . .
H18B H 0.561992 0.606111 0.871364 0.046 Uiso 1 1 calc R . . . .
C19 C 0.5086(4) 0.5989(5) 0.9361(6) 0.038(3) Uani 1 1 d . . . . .
C20 C 0.4890(5) 0.6435(4) 0.9283(7) 0.046(3) Uani 1 1 d . . . . .
H20 H 0.494487 0.662463 0.886171 0.055 Uiso 1 1 calc R . . . .
C21 C 0.4611(6) 0.6622(5) 0.9798(8) 0.070(5) Uani 1 1 d . . . . .
H21 H 0.447977 0.693514 0.973069 0.084 Uiso 1 1 calc R . . . .
C22 C 0.4528(6) 0.6346(6) 1.0410(7) 0.064(5) Uani 1 1 d . . . . .
H22 H 0.433647 0.646849 1.076619 0.076 Uiso 1 1 calc R . . . .
C23 C 0.4720(5) 0.5898(6) 1.0503(7) 0.057(4) Uani 1 1 d . . . . .
H23 H 0.466243 0.570820 1.092344 0.069 Uiso 1 1 calc R . . . .
C24 C 0.4996(5) 0.5721(5) 0.9992(6) 0.045(3) Uani 1 1 d . . . . .
H24 H 0.512938 0.540958 1.006658 0.054 Uiso 1 1 calc R . . . .
C25 C 0.6410(4) 0.3661(3) 0.5530(6) 0.029(2) Uani 1 1 d . . . . .
H25A H 0.622412 0.345938 0.584697 0.035 Uiso 1 1 calc R . . . .
H25B H 0.629290 0.364647 0.503337 0.035 Uiso 1 1 calc R . . . .
C26 C 0.6865(4) 0.3452(3) 0.5537(6) 0.028(2) Uani 1 1 d . . . . .
H26A H 0.700252 0.352555 0.600609 0.034 Uiso 1 1 calc R . . . .
H26B H 0.703595 0.360905 0.515034 0.034 Uiso 1 1 calc R . . . .
C27 C 0.6850(4) 0.2888(4) 0.5418(6) 0.034(3) Uani 1 1 d D . . . .
C28A C 0.7049(9) 0.2593(7) 0.5945(12) 0.047(3) Uani 0.561(7) 1 d . . . A 1
H28A H 0.718985 0.273995 0.634545 0.057 Uiso 0.561(7) 1 calc R . . A 1
C28B C 0.6617(9) 0.2558(7) 0.5806(12) 0.041(4) Uani 0.439(7) 1 d D . . A 2
H28B H 0.644680 0.267411 0.619580 0.049 Uiso 0.439(7) 1 calc R . . A 2
C29A C 0.7035(9) 0.2084(8) 0.5870(12) 0.047(3) Uani 0.561(7) 1 d . . . A 1
H29A H 0.719326 0.188412 0.619741 0.057 Uiso 0.561(7) 1 calc R . . A 1
C29B C 0.6622(11) 0.2064(9) 0.5651(13) 0.041(4) Uani 0.439(7) 1 d . . . A 2
H29B H 0.644857 0.184590 0.592807 0.049 Uiso 0.439(7) 1 calc R . . A 2
C30A C 0.6816(10) 0.1872(10) 0.5371(13) 0.047(3) Uani 0.561(7) 1 d . . . A 1
H30A H 0.682607 0.152276 0.531567 0.057 Uiso 0.561(7) 1 calc R . . A 1
C30B C 0.6876(12) 0.1866(11) 0.5089(14) 0.041(4) Uani 0.439(7) 1 d . . . A 2
H30B H 0.687479 0.152261 0.498093 0.049 Uiso 0.439(7) 1 calc R . . A 2
C31A C 0.6565(9) 0.2153(8) 0.4919(12) 0.047(3) Uani 0.561(7) 1 d . . . A 1
H31A H 0.638493 0.199473 0.457645 0.057 Uiso 0.561(7) 1 calc R . . A 1
C31B C 0.7127(11) 0.2198(9) 0.4701(13) 0.041(4) Uani 0.439(7) 1 d . . . A 2
H31B H 0.731949 0.207509 0.434626 0.049 Uiso 0.439(7) 1 calc R . . A 2
C32A C 0.6575(9) 0.2675(8) 0.4959(12) 0.047(3) Uani 0.561(7) 1 d . . . A 1
H32A H 0.639065 0.287127 0.466836 0.057 Uiso 0.561(7) 1 calc R . . A 1
C32B C 0.7102(9) 0.2704(9) 0.4822(11) 0.041(4) Uani 0.439(7) 1 d D . . A 2
H32B H 0.724947 0.292837 0.451536 0.049 Uiso 0.439(7) 1 calc R . . A 2
C33A C 0.5226(9) 0.7371(8) 0.6776(14) 0.0271(12) Uani 0.439(7) 1 d . . . A 2
H33A H 0.550799 0.752591 0.686436 0.032 Uiso 0.439(7) 1 calc R . . A 2
H33B H 0.516168 0.740812 0.625524 0.032 Uiso 0.439(7) 1 calc R . . A 2
C33B C 0.5149(6) 0.7433(6) 0.6415(10) 0.0271(12) Uani 0.561(7) 1 d D . . A 1
H33C H 0.542405 0.759002 0.628250 0.032 Uiso 0.561(7) 1 calc R . . A 1
H33D H 0.497681 0.739977 0.596925 0.032 Uiso 0.561(7) 1 calc R . . A 1
C34A C 0.4891(9) 0.7653(8) 0.7203(14) 0.0271(12) Uani 0.439(7) 1 d D . . A 2
H34A H 0.494366 0.759846 0.772441 0.032 Uiso 0.439(7) 1 calc R . . A 2
H34B H 0.492756 0.801138 0.710736 0.032 Uiso 0.439(7) 1 calc R . . A 2
C34B C 0.4912(6) 0.7771(6) 0.6945(10) 0.0271(12) Uani 0.561(7) 1 d D . . A 1
H34C H 0.509409 0.782275 0.737581 0.032 Uiso 0.561(7) 1 calc R . . A 1
H34D H 0.486846 0.809809 0.671400 0.032 Uiso 0.561(7) 1 calc R . . A 1
C35A C 0.4486(3) 0.7576(5) 0.7187(6) 0.0271(12) Uani 0.561(7) 1 d D . . A 1
C36A C 0.4153(4) 0.7552(4) 0.6691(5) 0.0271(12) Uani 0.561(7) 1 d G . . A 1
H36A H 0.420214 0.763893 0.620041 0.032 Uiso 0.561(7) 1 calc R . . A 1
C37A C 0.3750(3) 0.7399(4) 0.6911(5) 0.0271(12) Uani 0.561(7) 1 d G . . A 1
H37A H 0.352254 0.738220 0.657161 0.032 Uiso 0.561(7) 1 calc R . . A 1
C38A C 0.3678(3) 0.7271(4) 0.7628(6) 0.0271(12) Uani 0.561(7) 1 d G . . A 1
H38A H 0.340258 0.716694 0.777882 0.032 Uiso 0.561(7) 1 calc R . . A 1
C39A C 0.4011(4) 0.7296(4) 0.8125(4) 0.0271(12) Uani 0.561(7) 1 d G . . A 1
H39A H 0.396223 0.720841 0.861484 0.032 Uiso 0.561(7) 1 calc R . . A 1
C40A C 0.4415(3) 0.7448(4) 0.7904(5) 0.0271(12) Uani 0.561(7) 1 d G . . A 1
H40A H 0.464183 0.746514 0.824365 0.032 Uiso 0.561(7) 1 calc R . . A 1
C35B C 0.4435(4) 0.7511(6) 0.7035(8) 0.0271(12) Uani 0.439(7) 1 d D . . A 2
C36B C 0.4300(4) 0.7534(6) 0.6321(7) 0.0271(12) Uani 0.439(7) 1 d G . . A 2
H36B H 0.449460 0.763059 0.595275 0.032 Uiso 0.439(7) 1 calc R . . A 2
C37B C 0.3881(5) 0.7415(5) 0.6145(6) 0.0271(12) Uani 0.439(7) 1 d G . . A 2
H37B H 0.378857 0.742986 0.565658 0.032 Uiso 0.439(7) 1 calc R . . A 2
C38B C 0.3597(4) 0.7273(5) 0.6683(8) 0.0271(12) Uani 0.439(7) 1 d G . . A 2
H38B H 0.330991 0.719139 0.656306 0.032 Uiso 0.439(7) 1 calc R . . A 2
C39B C 0.3732(4) 0.7250(6) 0.7398(7) 0.0271(12) Uani 0.439(7) 1 d G . . A 2
H39B H 0.353727 0.715364 0.776572 0.032 Uiso 0.439(7) 1 calc R . . A 2
C40B C 0.4151(5) 0.7370(6) 0.7574(6) 0.0271(12) Uani 0.439(7) 1 d G . . A 2
H40B H 0.424331 0.735437 0.806191 0.032 Uiso 0.439(7) 1 calc R . . A 2
C41 C 0.6585(3) 0.5840(3) 0.6039(5) 0.0201(19) Uani 1 1 d . . . . .
H41A H 0.639563 0.569300 0.640952 0.024 Uiso 1 1 calc R . . . .
H41B H 0.675561 0.556874 0.582248 0.024 Uiso 1 1 calc R . . . .
C42 C 0.6884(3) 0.6207(4) 0.6396(5) 0.027(2) Uani 1 1 d . . . . .
H42A H 0.698485 0.606937 0.686157 0.032 Uiso 1 1 calc R . . . .
H42B H 0.672656 0.651700 0.649898 0.032 Uiso 1 1 calc R . . . .
C43 C 0.7270(4) 0.6322(4) 0.5913(6) 0.029(2) Uani 1 1 d . . . . .
C44 C 0.7607(4) 0.5989(4) 0.5881(6) 0.032(2) Uani 1 1 d . . . . .
H44 H 0.760114 0.569723 0.616827 0.038 Uiso 1 1 calc R . . . .
C45 C 0.7953(4) 0.6079(4) 0.5432(6) 0.036(3) Uani 1 1 d . . . . .
H45 H 0.817967 0.584534 0.540853 0.043 Uiso 1 1 calc R . . . .
C46 C 0.7973(4) 0.6507(4) 0.5013(6) 0.039(3) Uani 1 1 d . . . . .
H46 H 0.821140 0.656890 0.470872 0.047 Uiso 1 1 calc R . . . .
C47 C 0.7638(5) 0.6837(4) 0.5053(7) 0.045(3) Uani 1 1 d . . . . .
H47 H 0.764856 0.713096 0.477109 0.054 Uiso 1 1 calc R . . . .
C48 C 0.7287(4) 0.6753(4) 0.5494(7) 0.037(3) Uani 1 1 d . . . . .
H48 H 0.705944 0.698543 0.551115 0.044 Uiso 1 1 calc R . . . .
C49A C 0.5552(4) 0.5645(4) 0.1963(5) 0.021(2) Uani 0.8601(19) 1 d . . . A 1
H49A H 0.551005 0.528508 0.203825 0.026 Uiso 0.8601(19) 1 calc R . . A 1
H49B H 0.530294 0.577107 0.168864 0.026 Uiso 0.8601(19) 1 calc R . . A 1
C49B C 0.562(2) 0.610(2) 0.216(3) 0.021(2) Uani 0.1399(19) 1 d . . . A 2
H49C H 0.537967 0.616095 0.182866 0.026 Uiso 0.1399(19) 1 calc R . . A 2
H49D H 0.563578 0.638052 0.250784 0.026 Uiso 0.1399(19) 1 calc R . . A 2
C50A C 0.5961(5) 0.5728(4) 0.1517(7) 0.035(2) Uani 0.8601(19) 1 d . . . A 1
H50A H 0.620629 0.559422 0.179363 0.042 Uiso 0.8601(19) 1 calc R . . A 1
H50B H 0.593829 0.553387 0.106589 0.042 Uiso 0.8601(19) 1 calc R . . A 1
C50B C 0.604(3) 0.607(3) 0.173(5) 0.035(2) Uani 0.1399(19) 1 d . . . A 2
H50C H 0.627958 0.601336 0.206580 0.042 Uiso 0.1399(19) 1 calc R . . A 2
H50D H 0.602387 0.579462 0.138763 0.042 Uiso 0.1399(19) 1 calc R . . A 2
C51A C 0.6061(4) 0.6256(4) 0.1320(6) 0.024(2) Uani 0.8601(19) 1 d . . . A 1
C51B C 0.597(2) 0.659(2) 0.062(4) 0.035(2) Uani 0.1399(19) 1 d . . . A 2
H51B H 0.581595 0.632382 0.040301 0.042 Uiso 0.1399(19) 1 calc R . . A 2
C52B C 0.604(2) 0.702(2) 0.024(3) 0.035(2) Uani 0.1399(19) 1 d G . . A 2
H52B H 0.593698 0.705496 -0.024336 0.042 Uiso 0.1399(19) 1 calc R . . A 2
C53B C 0.6261(19) 0.7412(17) 0.056(3) 0.035(2) Uani 0.1399(19) 1 d G . . A 2
H53B H 0.631036 0.770879 0.029454 0.042 Uiso 0.1399(19) 1 calc R . . A 2
C54B C 0.641(2) 0.737(2) 0.126(3) 0.035(2) Uani 0.1399(19) 1 d G . . A 2
H54B H 0.656271 0.763147 0.147880 0.042 Uiso 0.1399(19) 1 calc R . . A 2
C55B C 0.634(2) 0.693(2) 0.164(3) 0.035(2) Uani 0.1399(19) 1 d G . . A 2
H55B H 0.644169 0.690033 0.212517 0.042 Uiso 0.1399(19) 1 calc R . . A 2
C56B C 0.6117(18) 0.6543(17) 0.132(4) 0.035(2) Uani 0.1399(19) 1 d G . . A 2
C52A C 0.5914(5) 0.6446(5) 0.0661(8) 0.036(3) Uani 0.8601(19) 1 d . . . A 1
H52A H 0.574703 0.624216 0.035348 0.043 Uiso 0.8601(19) 1 calc R . . A 1
C53A C 0.6009(5) 0.6931(5) 0.0448(8) 0.035(3) Uani 0.8601(19) 1 d . . . A 1
H53A H 0.591720 0.704732 -0.001090 0.042 Uiso 0.8601(19) 1 calc R . . A 1
C54A C 0.6230(5) 0.7233(5) 0.0886(7) 0.035(2) Uani 0.8601(19) 1 d . . . A 1
H54A H 0.628867 0.756418 0.074529 0.042 Uiso 0.8601(19) 1 calc R . . A 1
C55A C 0.6372(6) 0.7054(5) 0.1550(9) 0.046(4) Uani 0.8601(19) 1 d . . . A 1
H55A H 0.653209 0.726256 0.186210 0.055 Uiso 0.8601(19) 1 calc R . . A 1
C56A C 0.6280(5) 0.6575(5) 0.1755(7) 0.035(3) Uani 0.8601(19) 1 d . . . A 1
H56A H 0.637296 0.646282 0.221490 0.042 Uiso 0.8601(19) 1 calc R . . A 1
C57 C 0.7089(3) 0.5720(3) 0.4096(5) 0.022(2) Uani 1 1 d . . . . .
H57A H 0.690825 0.596254 0.435516 0.026 Uiso 1 1 calc R . . . .
H57B H 0.731694 0.560761 0.442864 0.026 Uiso 1 1 calc R . . . .
C58 C 0.7286(3) 0.5961(3) 0.3437(6) 0.026(2) Uani 1 1 d . . . . .
H58A H 0.705980 0.602722 0.307689 0.031 Uiso 1 1 calc R . . . .
H58B H 0.741387 0.628185 0.357838 0.031 Uiso 1 1 calc R . . . .
C59 C 0.7626(3) 0.5639(4) 0.3099(5) 0.025(2) Uani 1 1 d . . . . .
C60 C 0.7528(3) 0.5296(3) 0.2556(5) 0.023(2) Uani 1 1 d . . . . .
H60 H 0.724342 0.527339 0.237979 0.028 Uiso 1 1 calc R . . . .
C61 C 0.7839(4) 0.4992(4) 0.2278(6) 0.032(2) Uani 1 1 d . . . . .
H61 H 0.776835 0.476515 0.190469 0.038 Uiso 1 1 calc R . . . .
C62 C 0.8254(4) 0.5012(4) 0.2536(6) 0.033(3) Uani 1 1 d . . . . .
H62 H 0.846635 0.479896 0.234014 0.040 Uiso 1 1 calc R . . . .
C63 C 0.8360(4) 0.5342(4) 0.3075(6) 0.035(3) Uani 1 1 d . . . . .
H63 H 0.864481 0.536036 0.325079 0.042 Uiso 1 1 calc R . . . .
C64 C 0.8046(4) 0.5645(4) 0.3358(5) 0.029(2) Uani 1 1 d . . . . .
H64 H 0.811743 0.586439 0.374070 0.035 Uiso 1 1 calc R . . . .
C65 C 0.6134(4) 0.4354(4) 0.2566(5) 0.030(2) Uani 1 1 d . . . . .
H65A H 0.588064 0.455199 0.242595 0.036 Uiso 1 1 calc R . . . .
H65B H 0.637628 0.458468 0.263402 0.036 Uiso 1 1 calc R . . . .
C66 C 0.6240(4) 0.3994(4) 0.1964(5) 0.032(3) Uani 1 1 d . . . . .
H66A H 0.597861 0.381327 0.181845 0.038 Uiso 1 1 calc R . . . .
H66B H 0.645169 0.374951 0.213771 0.038 Uiso 1 1 calc R . . . .
C67 C 0.6420(5) 0.4271(4) 0.1318(6) 0.037(3) Uani 1 1 d . . . . .
C68 C 0.6153(5) 0.4416(5) 0.0744(6) 0.046(3) Uani 1 1 d . . . . .
H68 H 0.585657 0.434139 0.075852 0.055 Uiso 1 1 calc R . . . .
C69 C 0.6326(7) 0.4670(5) 0.0150(7) 0.067(5) Uani 1 1 d . . . . .
H69 H 0.614685 0.476564 -0.024034 0.081 Uiso 1 1 calc R . . . .
C70 C 0.6754(7) 0.4780(6) 0.0138(7) 0.074(6) Uani 1 1 d . . . . .
H70 H 0.687045 0.495893 -0.025808 0.088 Uiso 1 1 calc R . . . .
C71 C 0.7013(6) 0.4635(6) 0.0689(8) 0.072(6) Uani 1 1 d . . . . .
H71 H 0.730963 0.470928 0.066895 0.087 Uiso 1 1 calc R . . . .
C72 C 0.6853(5) 0.4381(5) 0.1279(7) 0.056(4) Uani 1 1 d . . . . .
H72 H 0.703921 0.428119 0.165709 0.067 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 38 2 0.0990
-2 -38 -2 0.0712
5 15 24 0.1066
-3 20 -22 0.0937
44 -2 -3 0.0148
-44 2 3 0.0148
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
Hg3 Hg2 Hg6 104.878(15) . .
Hg3 Hg2 Au8 59.096(11) . .
Hg3 Hg2 Au12 118.698(14) . .
Hg3 Hg2 Au23 163.75(7) . .
Hg4 Hg2 Hg3 60.789(11) . .
Hg4 Hg2 Hg6 108.507(14) . .
Hg4 Hg2 Au8 111.855(14) . .
Hg4 Hg2 Au12 64.854(12) . .
Hg4 Hg2 Au23 112.29(8) . .
Hg5 Hg2 Hg3 109.680(15) . .
Hg5 Hg2 Hg4 61.512(12) . .
Hg5 Hg2 Hg6 61.388(12) . .
Hg5 Hg2 Hg7 110.181(16) . .
Hg5 Hg2 Au8 167.908(17) . .
Hg5 Hg2 Au12 62.992(12) . .
Hg5 Hg2 Au23 56.51(8) . .
Hg6 Hg2 Au8 115.026(14) . .
Hg6 Hg2 Au12 117.557(14) . .
Hg6 Hg2 Au23 62.02(6) . .
Hg7 Hg2 Hg3 56.461(12) . .
Hg7 Hg2 Hg4 106.909(15) . .
Hg7 Hg2 Hg6 60.028(12) . .
Hg7 Hg2 Au8 60.729(12) . .
Hg7 Hg2 Au12 170.869(16) . .
Hg7 Hg2 Au23 117.23(7) . .
Au1 Hg2 Hg3 57.380(9) . .
Au1 Hg2 Hg4 58.391(10) . .
Au1 Hg2 Hg5 59.878(10) . .
Au1 Hg2 Hg6 57.537(10) . .
Au1 Hg2 Hg7 58.386(10) . .
Au1 Hg2 Au8 108.157(13) . .
Au1 Hg2 Au12 112.587(12) . .
Au1 Hg2 Au23 106.37(7) . .
Au12 Hg2 Au8 124.980(15) . .
Au12 Hg2 Au23 65.04(7) . .
Au23 Hg2 Au8 133.64(8) . .
S6 Hg2 Hg3 98.19(6) . .
S6 Hg2 Hg4 122.76(5) . .
S6 Hg2 Hg5 146.86(6) . .
S6 Hg2 Hg6 128.68(5) . .
S6 Hg2 Hg7 99.93(6) . .
S6 Hg2 Au1 153.05(6) . .
S6 Hg2 Au8 44.97(6) . .
S6 Hg2 Au12 88.27(6) . .
S6 Hg2 Au23 97.73(9) . .
Hg2 Hg3 Hg4 58.914(11) . .
Hg2 Hg3 Au8 64.715(12) . .
Hg2 Hg3 Au9 110.457(15) . .
Hg4 Hg3 Au8 115.058(15) . .
Hg4 Hg3 Au9 59.953(11) . .
Hg5 Hg3 Hg2 108.997(14) 5_666 .
Hg5 Hg3 Hg4 106.489(14) 5_666 .
Hg5 Hg3 Au8 120.471(15) 5_666 .
Hg5 Hg3 Au9 117.201(15) 5_666 .
Hg6 Hg3 Hg2 105.662(14) 5_666 .
Hg6 Hg3 Hg4 56.710(12) 5_666 .
Hg6 Hg3 Au8 170.373(16) 5_666 .
Hg6 Hg3 Au9 61.898(12) 5_666 .
Hg7 Hg3 Hg2 60.711(12) . .
Hg7 Hg3 Hg4 108.834(14) . .
Hg7 Hg3 Au8 64.202(12) . .
Hg7 Hg3 Au9 168.743(16) . .
Au1 Hg3 Hg2 57.494(9) . .
Au1 Hg3 Hg4 57.729(9) . .
Au1 Hg3 Hg5 58.508(10) . 5_666
Au1 Hg3 Hg6 59.092(9) . 5_666
Au1 Hg3 Hg7 59.996(10) . .
Au1 Hg3 Au8 113.041(13) . .
Au1 Hg3 Au9 109.877(12) . .
Au1 Hg3 Au11 112.784(14) . 5_666
Au8 Hg3 Au9 119.931(15) . .
Au8 Hg3 Au11 70.679(12) . 5_666
Au11 Hg3 Au9 125.523(14) 5_666 .
S3 Hg3 Hg2 118.17(6) . .
S3 Hg3 Hg4 97.47(6) . .
S3 Hg3 Hg5 132.83(6) . 5_666
S3 Hg3 Hg6 103.18(6) . 5_666
S3 Hg3 Hg7 143.59(6) . .
S3 Hg3 Au1 154.29(6) . .
S3 Hg3 Au8 82.19(6) . .
S3 Hg3 Au9 45.40(6) . .
S3 Hg3 Au11 91.45(6) . 5_666
Hg2 Hg4 Hg3 60.298(11) . .
Hg2 Hg4 Au9 114.780(14) . .
Hg2 Hg4 Au10 168.604(17) . .
Hg2 Hg4 Au12 60.438(11) . .
Hg3 Hg4 Au9 63.697(11) . .
Hg3 Hg4 Au10 117.648(15) . .
Hg3 Hg4 Au12 114.395(14) . .
Hg5 Hg4 Hg2 56.751(11) . .
Hg5 Hg4 Hg3 105.523(13) . .
Hg5 Hg4 Au9 169.203(16) . .
Hg5 Hg4 Au10 116.306(14) . .
Hg5 Hg4 Au12 59.974(11) . .
Hg6 Hg4 Hg2 109.241(15) 5_666 .
Hg6 Hg4 Hg3 59.685(12) 5_666 .
Hg6 Hg4 Hg5 110.570(15) 5_666 .
Hg6 Hg4 Au9 64.309(12) 5_666 .
Hg6 Hg4 Au10 63.283(12) 5_666 .
Hg6 Hg4 Au12 168.353(15) 5_666 .
Hg7 Hg4 Hg3 106.841(15) 5_666 .
Hg7 Hg4 Au9 120.160(15) 5_666 .
Hg7 Hg4 Au10 63.275(12) 5_666 .
Hg7 Hg4 Au12 113.973(14) 5_666 .
Au1 Hg4 Hg2 57.790(10) . .
Au1 Hg4 Hg3 57.031(9) . .
Au1 Hg4 Hg5 57.972(10) . .
Au1 Hg4 Hg6 59.952(10) . 5_666
Au1 Hg4 Hg7 57.582(9) . 5_666
Au1 Hg4 Au9 112.518(13) . .
Au1 Hg4 Au10 111.171(14) . .
Au1 Hg4 Au12 108.439(12) . .
Au9 Hg4 Au10 70.787(12) . .
Au9 Hg4 Au12 123.655(15) . .
Au10 Hg4 Au12 125.911(14) . .
S4 Hg4 Hg2 100.49(5) . .
S4 Hg4 Hg3 129.68(6) . .
S4 Hg4 Hg5 97.49(5) . .
S4 Hg4 Hg6 146.97(5) . 5_666
S4 Hg4 Hg7 123.43(6) . 5_666
S4 Hg4 Au1 152.91(5) . .
S4 Hg4 Au9 90.57(5) . .
S4 Hg4 Au10 89.15(5) . .
S4 Hg4 Au12 44.68(5) . .
Hg2 Hg5 Hg4 61.737(12) . .
Hg2 Hg5 Hg6 62.954(12) . .
Hg2 Hg5 Au11 170.692(17) . .
Hg2 Hg5 Au12 63.879(12) . .
Hg2 Hg5 Au23 69.51(9) . .
Hg3 Hg5 Hg4 106.531(15) 5_666 .
Hg3 Hg5 Hg6 58.863(12) 5_666 .
Hg3 Hg5 Au11 61.867(12) 5_666 .
Hg3 Hg5 Au12 171.180(15) 5_666 .
Hg4 Hg5 Hg6 109.854(14) . .
Hg4 Hg5 Au11 114.786(14) . .
Hg4 Hg5 Au12 65.237(12) . .
Hg6 Hg5 Au11 112.783(15) . .
Hg6 Hg5 Au12 119.680(15) . .
Hg7 Hg5 Au11 62.670(12) 5_666 .
Hg7 Hg5 Au12 118.212(15) 5_666 .
Au1 Hg5 Hg2 59.711(10) . .
Au1 Hg5 Hg3 58.232(10) . 5_666
Au1 Hg5 Hg4 58.419(10) . .
Au1 Hg5 Hg6 58.024(10) . .
Au1 Hg5 Hg7 57.570(9) . 5_666
Au1 Hg5 Au11 110.987(14) . .
Au1 Hg5 Au12 113.181(13) . .
Au1 Hg5 Au23 116.74(9) . .
Au12 Hg5 Au11 123.588(15) . .
Au23 Hg5 Hg4 123.88(7) . .
Au23 Hg5 Hg6 66.87(8) . .
Au23 Hg5 Au11 117.32(8) . .
Au23 Hg5 Au12 69.63(7) . .
S9 Hg5 Hg2 143.56(6) . .
S9 Hg5 Hg3 104.13(6) . 5_666
S9 Hg5 Hg4 119.88(6) . .
S9 Hg5 Hg6 130.26(6) . .
S9 Hg5 Hg7 99.54(6) . 5_666
S9 Hg5 Au1 155.82(6) . .
S9 Hg5 Au11 45.69(6) . .
S9 Hg5 Au12 83.40(6) . .
S9 Hg5 Au23 84.92(11) . .
Hg2 Hg6 Au23 62.37(6) . .
Hg3 Hg6 Hg2 104.648(14) 5_666 .
Hg3 Hg6 Hg5 59.534(12) 5_666 .
Hg3 Hg6 Hg7 109.887(14) 5_666 .
Hg3 Hg6 Au23 105.98(8) 5_666 .
Hg4 Hg6 Hg2 108.726(14) 5_666 .
Hg4 Hg6 Hg5 110.280(14) 5_666 .
Hg4 Hg6 Hg7 62.029(12) 5_666 .
Hg4 Hg6 Au23 165.31(7) 5_666 .
Hg5 Hg6 Hg2 55.658(11) . .
Hg5 Hg6 Hg7 104.262(14) . .
Hg5 Hg6 Au23 55.23(7) . .
Hg7 Hg6 Hg2 58.520(12) . .
Hg7 Hg6 Au23 116.19(7) . .
Au1 Hg6 Hg2 56.924(9) . .
Au1 Hg6 Hg3 58.322(9) . 5_666
Au1 Hg6 Hg4 59.914(10) . 5_666
Au1 Hg6 Hg5 57.551(9) . .
Au1 Hg6 Hg7 57.633(9) . .
Au1 Hg6 Au9 111.244(13) . 5_666
Au1 Hg6 Au10 111.212(13) . 5_666
Au1 Hg6 Au23 106.18(6) . .
Au9 Hg6 Au23 123.82(6) 5_666 .
Au10 Hg6 Au9 70.265(12) 5_666 5_666
Au10 Hg6 Au23 130.21(8) 5_666 .
S7B Hg6 Hg2 107.5(4) . .
S7B Hg6 Hg5 86.1(4) . .
S7B Hg6 Hg7 147.3(4) . .
S7B Hg6 Au1 143.4(4) . .
S7B Hg6 Au23 45.6(4) . .
Hg2 Hg7 Hg6 61.452(12) . .
Hg2 Hg7 Au8 64.723(12) . .
Hg3 Hg7 Hg2 62.828(12) . .
Hg3 Hg7 Hg6 111.001(14) . .
Hg3 Hg7 Au8 62.331(12) . .
Hg4 Hg7 Au8 169.038(15) 5_666 .
Hg5 Hg7 Au8 116.362(15) 5_666 .
Hg6 Hg7 Au8 119.826(16) . .
Au1 Hg7 Hg2 58.082(9) . .
Au1 Hg7 Hg3 59.549(9) . .
Au1 Hg7 Hg4 57.876(9) . 5_666
Au1 Hg7 Hg5 57.425(9) . 5_666
Au1 Hg7 Hg6 57.962(9) . .
Au1 Hg7 Au8 111.163(13) . .
Au1 Hg7 Au10 109.101(13) . 5_666
Au1 Hg7 Au11 110.312(12) . 5_666
Au8 Hg7 Au10 128.108(14) . 5_666
Au8 Hg7 Au11 69.098(12) . 5_666
Au10 Hg7 Au11 123.580(15) 5_666 5_666
S1 Hg7 Hg2 127.81(7) 5_666 .
S1 Hg7 Hg3 144.85(6) 5_666 .
S1 Hg7 Hg4 100.12(6) 5_666 5_666
S1 Hg7 Hg5 123.73(7) 5_666 5_666
S1 Hg7 Hg6 101.71(6) 5_666 .
S1 Hg7 Au1 155.33(6) 5_666 .
S1 Hg7 Au8 90.64(6) 5_666 .
S1 Hg7 Au10 46.31(6) 5_666 5_666
S1 Hg7 Au11 87.69(6) 5_666 5_666
Hg2 Au1 Hg5 60.411(10) . .
Hg2 Au1 Hg5 119.588(10) 5_666 .
Hg2 Au1 Hg7 63.532(11) . .
Hg2 Au1 Hg7 116.469(11) 5_666 .
Hg3 Au1 Hg2 65.126(10) . .
Hg3 Au1 Hg2 114.876(10) 5_666 .
Hg3 Au1 Hg5 116.740(11) . .
Hg3 Au1 Hg5 63.262(11) 5_666 .
Hg3 Au1 Hg7 60.456(10) . .
Hg3 Au1 Hg7 119.545(10) 5_666 .
Hg5 Au1 Hg5 180.0 5_666 .
Hg5 Au1 Hg7 65.006(11) 5_666 .
Hg5 Au1 Hg7 114.994(11) . .
Au2 Au1 Hg2 180.0 . 5_666
Au2 Au1 Hg5 119.588(10) . 5_666
Au2 Au1 Hg7 116.467(11) . 5_666
Au2 Au1 Au5 60.411(10) . .
Au2 Au1 Au7 63.532(11) . .
Au3 Au1 Hg2 114.875(10) . 5_666
Au3 Au1 Hg3 180.0 . 5_666
Au3 Au1 Hg5 63.259(11) . 5_666
Au3 Au1 Hg7 119.545(10) . 5_666
Au3 Au1 Au2 65.126(10) . .
Au3 Au1 Au5 116.740(11) . .
Au3 Au1 Au7 60.456(10) . .
Au5 Au1 Hg7 65.005(10) . 5_666
Au5 Au1 Au7 114.994(11) . .
Au7 Au1 Hg7 180.0 . 5_666
Au1 Au2 Au3 57.380(9) . .
Au1 Au2 Au4 58.391(10) . .
Au1 Au2 Au5 59.878(10) . .
Au1 Au2 Au6 57.537(10) . .
Au1 Au2 Au7 58.386(10) . .
Au1 Au2 Au8 108.157(13) . .
Au1 Au2 Au12 112.587(12) . .
Au1 Au2 Au13 112.185(15) . .
Au3 Au2 Au6 104.878(15) . .
Au3 Au2 Au8 59.096(11) . .
Au3 Au2 Au12 118.698(14) . .
Au3 Au2 Au13 166.884(18) . .
Au4 Au2 Au3 60.789(11) . .
Au4 Au2 Au6 108.507(14) . .
Au4 Au2 Au8 111.855(14) . .
Au4 Au2 Au12 64.854(12) . .
Au4 Au2 Au13 122.612(19) . .
Au5 Au2 Au3 109.680(15) . .
Au5 Au2 Au4 61.512(12) . .
Au5 Au2 Au6 61.388(12) . .
Au5 Au2 Au7 110.181(16) . .
Au5 Au2 Au8 167.908(17) . .
Au5 Au2 Au12 62.992(12) . .
Au5 Au2 Au13 66.364(17) . .
Au6 Au2 Au8 115.026(14) . .
Au6 Au2 Au12 117.557(14) . .
Au6 Au2 Au13 62.073(13) . .
Au7 Au2 Au3 56.461(12) . .
Au7 Au2 Au4 106.909(15) . .
Au7 Au2 Au6 60.028(12) . .
Au7 Au2 Au8 60.729(12) . .
Au7 Au2 Au12 170.869(16) . .
Au7 Au2 Au13 112.152(17) . .
Au12 Au2 Au8 124.980(15) . .
Au13 Au2 Au8 123.403(19) . .
Au13 Au2 Au12 71.533(15) . .
S6 Au2 Au1 153.05(6) . .
S6 Au2 Au3 98.19(6) . .
S6 Au2 Au4 122.76(5) . .
S6 Au2 Au5 146.86(6) . .
S6 Au2 Au6 128.68(5) . .
S6 Au2 Au7 99.93(6) . .
S6 Au2 Au8 44.97(6) . .
S6 Au2 Au12 88.27(6) . .
S6 Au2 Au13 90.01(6) . .
Au1 Au3 Au2 57.494(9) . .
Au1 Au3 Au4 57.729(9) . .
Au1 Au3 Au7 59.996(10) . .
Au1 Au3 Au8 113.041(13) . .
Au1 Au3 Au9 109.877(12) . .
Au1 Au3 Au11 112.784(14) . 5_666
Au2 Au3 Au4 58.914(11) . .
Au2 Au3 Au8 64.715(12) . .
Au2 Au3 Au9 110.457(15) . .
Au2 Au3 Au11 120.437(14) . 5_666
Au4 Au3 Au8 115.058(15) . .
Au4 Au3 Au9 59.953(11) . .
Au4 Au3 Au11 169.933(16) . 5_666
Au7 Au3 Au2 60.711(12) . .
Au7 Au3 Au4 108.834(14) . .
Au7 Au3 Au8 64.202(12) . .
Au7 Au3 Au9 168.743(16) . .
Au7 Au3 Au11 65.377(12) . 5_666
Au8 Au3 Au9 119.931(15) . .
Au8 Au3 Au11 70.679(12) . 5_666
Au11 Au3 Au9 125.523(14) 5_666 .
S3 Au3 Au1 154.29(6) . .
S3 Au3 Au2 118.17(6) . .
S3 Au3 Au4 97.47(6) . .
S3 Au3 Au7 143.59(6) . .
S3 Au3 Au8 82.19(6) . .
S3 Au3 Au9 45.40(6) . .
S3 Au3 Au11 91.45(6) . 5_666
Au1 Au4 Au2 57.790(10) . .
Au1 Au4 Au3 57.031(9) . .
Au1 Au4 Au5 57.972(10) . .
Au1 Au4 Au9 112.518(13) . .
Au1 Au4 Au10 111.171(14) . .
Au1 Au4 Au12 108.439(12) . .
Au2 Au4 Au3 60.298(11) . .
Au2 Au4 Au9 114.780(14) . .
Au2 Au4 Au10 168.604(17) . .
Au2 Au4 Au12 60.438(11) . .
Au3 Au4 Au9 63.697(11) . .
Au3 Au4 Au10 117.648(15) . .
Au3 Au4 Au12 114.395(14) . .
Au5 Au4 Au2 56.751(11) . .
Au5 Au4 Au3 105.523(13) . .
Au5 Au4 Au9 169.203(16) . .
Au5 Au4 Au10 116.306(14) . .
Au5 Au4 Au12 59.974(11) . .
Au9 Au4 Au10 70.787(12) . .
Au9 Au4 Au12 123.655(15) . .
Au10 Au4 Au12 125.911(14) . .
S4 Au4 Au1 152.91(5) . .
S4 Au4 Au2 100.49(5) . .
S4 Au4 Au3 129.68(6) . .
S4 Au4 Au5 97.49(5) . .
S4 Au4 Au9 90.57(5) . .
S4 Au4 Au10 89.15(5) . .
S4 Au4 Au12 44.68(5) . .
Au1 Au5 Au2 59.711(10) . .
Au1 Au5 Au4 58.419(10) . .
Au1 Au5 Au6 58.024(10) . .
Au1 Au5 Au11 110.987(14) . .
Au1 Au5 Au12 113.181(13) . .
Au1 Au5 Au13 107.930(16) . .
Au2 Au5 Au4 61.737(12) . .
Au2 Au5 Au6 62.954(12) . .
Au2 Au5 Au11 170.692(17) . .
Au2 Au5 Au12 63.879(12) . .
Au2 Au5 Au13 61.055(15) . .
Au4 Au5 Au6 109.854(14) . .
Au4 Au5 Au11 114.786(14) . .
Au4 Au5 Au12 65.237(12) . .
Au4 Au5 Au13 118.021(16) . .
Au6 Au5 Au11 112.783(15) . .
Au6 Au5 Au12 119.680(15) . .
Au6 Au5 Au13 60.799(14) . .
Au11 Au5 Au13 125.243(17) . .
Au12 Au5 Au11 123.588(15) . .
Au12 Au5 Au13 69.957(13) . .
S9 Au5 Au1 155.82(6) . .
S9 Au5 Au2 143.56(6) . .
S9 Au5 Au4 119.88(6) . .
S9 Au5 Au6 130.26(6) . .
S9 Au5 Au11 45.69(6) . .
S9 Au5 Au12 83.40(6) . .
S9 Au5 Au13 94.03(6) . .
Au1 Au6 Au2 56.924(9) . .
Au1 Au6 Au5 57.551(9) . .
Au1 Au6 Au7 57.633(9) . .
Au1 Au6 Au9 111.244(13) . 5_666
Au1 Au6 Au10 111.212(13) . 5_666
Au1 Au6 Au13 109.818(14) . .
Au2 Au6 Au9 167.937(15) . 5_666
Au2 Au6 Au10 114.713(14) . 5_666
Au2 Au6 Au13 59.975(13) . .
Au5 Au6 Au2 55.658(11) . .
Au5 Au6 Au7 104.262(14) . .
Au5 Au6 Au9 117.534(15) . 5_666
Au5 Au6 Au10 167.498(16) . 5_666
Au5 Au6 Au13 63.570(16) . .
Au7 Au6 Au2 58.520(12) . .
Au7 Au6 Au9 118.947(15) . 5_666
Au7 Au6 Au10 63.360(12) . 5_666
Au7 Au6 Au13 109.158(17) . .
Au10 Au6 Au9 70.265(12) 5_666 5_666
Au10 Au6 Au13 120.550(19) 5_666 .
Au13 Au6 Au9 128.221(16) . 5_666
S7A Au6 Au1 155.66(7) . .
S7A Au6 Au2 99.29(7) . .
S7A Au6 Au5 106.49(7) . .
S7A Au6 Au7 117.06(7) . .
S7A Au6 Au9 92.22(7) . 5_666
S7A Au6 Au10 82.09(7) . 5_666
S7A Au6 Au13 47.03(7) . .
Au1 Au7 Au2 58.082(9) . .
Au1 Au7 Au3 59.549(9) . .
Au1 Au7 Au6 57.962(9) . .
Au1 Au7 Au8 111.163(13) . .
Au1 Au7 Au10 109.101(13) . 5_666
Au1 Au7 Au11 110.312(12) . 5_666
Au2 Au7 Au6 61.452(12) . .
Au2 Au7 Au8 64.723(12) . .
Au2 Au7 Au10 114.777(15) . 5_666
Au2 Au7 Au11 119.928(15) . 5_666
Au3 Au7 Au2 62.828(12) . .
Au3 Au7 Au6 111.001(14) . .
Au3 Au7 Au8 62.331(12) . .
Au3 Au7 Au10 168.345(16) . 5_666
Au3 Au7 Au11 62.701(12) . 5_666
Au6 Au7 Au8 119.826(16) . .
Au6 Au7 Au10 60.521(12) . 5_666
Au6 Au7 Au11 166.528(16) . 5_666
Au8 Au7 Au10 128.108(14) . 5_666
Au8 Au7 Au11 69.098(12) . 5_666
Au10 Au7 Au11 123.580(15) 5_666 5_666
S1 Au7 Au1 155.33(6) 5_666 .
S1 Au7 Au2 127.81(7) 5_666 .
S1 Au7 Au3 144.85(6) 5_666 .
S1 Au7 Au6 101.71(6) 5_666 .
S1 Au7 Au8 90.64(6) 5_666 .
S1 Au7 Au10 46.31(6) 5_666 5_666
S1 Au7 Au11 87.69(6) 5_666 5_666
Hg3 Au8 Hg2 56.189(10) . .
Hg3 Au8 Hg7 53.467(11) . .
Hg7 Au8 Hg2 54.548(11) . .
Au3 Au8 Au2 56.189(10) . .
Au3 Au8 Au7 53.467(11) . .
Au7 Au8 Au2 54.548(11) . .
S5A Au8 Hg2 138.4(5) . .
S5A Au8 Hg3 83.6(5) . .
S5A Au8 Hg7 94.5(5) . .
S5B Au8 Au2 140.4(5) . .
S5B Au8 Au3 88.7(4) . .
S5B Au8 Au7 91.1(5) . .
S5B Au8 S6 172.4(5) . .
S6 Au8 Hg2 47.15(6) . .
S6 Au8 Hg3 97.45(6) . .
S6 Au8 Hg7 96.18(6) . .
S6 Au8 Au2 47.15(6) . .
S6 Au8 Au3 97.45(6) . .
S6 Au8 Au7 96.18(6) . .
S6 Au8 S5A 167.4(4) . .
Hg4 Au9 Hg3 56.350(10) . .
Hg6 Au9 Hg3 53.767(10) 5_666 .
Au4 Au9 Hg6 52.930(11) . 5_666
Au4 Au9 Au3 56.350(10) . .
S2 Au9 Hg3 137.95(6) . .
S2 Au9 Hg4 88.93(6) . .
S2 Au9 Hg6 87.40(6) . 5_666
S2 Au9 Au3 137.95(6) . .
S2 Au9 Au4 88.93(6) . .
S2 Au9 S3 174.74(8) . .
S3 Au9 Hg3 47.27(6) . .
S3 Au9 Hg4 95.84(6) . .
S3 Au9 Hg6 97.23(6) . 5_666
S3 Au9 Au3 47.27(6) . .
S3 Au9 Au4 95.84(6) . .
Hg6 Au10 Hg4 53.342(11) 5_666 .
Au4 Au10 Hg7 56.205(11) . 5_666
S1 Au10 Hg4 97.62(6) . .
S1 Au10 Hg6 99.08(6) . 5_666
S1 Au10 Hg7 47.92(6) . 5_666
S1 Au10 Au4 97.62(6) . .
S2 Au10 Hg4 88.65(6) . .
S2 Au10 Hg6 88.22(7) . 5_666
S2 Au10 Hg7 139.70(6) . 5_666
S2 Au10 Au4 88.65(6) . .
S2 Au10 S1 172.32(9) . .
Hg3 Au11 Hg5 54.402(11) 5_666 .
Au5 Au11 Hg7 55.314(10) . 5_666
S5A Au11 Hg5 136.2(6) 5_666 .
S5A Au11 S5B 10.0(5) 5_666 5_666
S5B Au11 Hg3 85.4(5) 5_666 5_666
S5B Au11 Hg7 87.2(4) 5_666 5_666
S5B Au11 Au5 136.0(5) 5_666 .
S9 Au11 Hg3 98.86(6) . 5_666
S9 Au11 Hg5 47.65(6) . .
S9 Au11 Hg7 94.69(6) . 5_666
S9 Au11 Au5 47.65(6) . .
S9 Au11 S5A 171.3(4) . 5_666
S9 Au11 S5B 175.6(4) . 5_666
Hg2 Au12 Hg4 54.709(10) . .
Hg5 Au12 Hg2 53.129(11) . .
Hg5 Au12 Hg4 54.789(11) . .
Au2 Au12 Au4 54.709(10) . .
Au5 Au12 Au2 53.129(11) . .
Au5 Au12 Au4 54.789(11) . .
S4 Au12 Hg2 97.34(6) . .
S4 Au12 Hg4 47.10(6) . .
S4 Au12 Hg5 94.91(6) . .
S4 Au12 Au2 97.34(6) . .
S4 Au12 Au4 47.10(6) . .
S4 Au12 Au5 94.91(6) . .
S8 Au12 Hg2 88.43(6) . .
S8 Au12 Hg4 138.12(7) . .
S8 Au12 Hg5 88.55(7) . .
S8 Au12 Au2 88.43(6) . .
S8 Au12 Au4 138.12(7) . .
S8 Au12 Au5 88.55(7) . .
S8 Au12 S4 174.24(9) . .
Au2 Au13 Au5 52.581(11) . .
Au2 Au13 Au6 57.952(12) . .
Au6 Au13 Au5 55.630(12) . .
S7A Au13 Au2 99.50(7) . .
S7A Au13 Au5 101.19(7) . .
S7A Au13 Au6 49.39(7) . .
S7A Au13 S8 171.16(9) . .
S8 Au13 Au2 89.20(6) . .
S8 Au13 Au5 85.30(6) . .
S8 Au13 Au6 138.75(6) . .
Hg5 Au23 Hg2 53.98(5) . .
Hg5 Au23 Hg6 57.89(6) . .
Hg6 Au23 Hg2 55.61(6) . .
S7B Au23 Hg2 100.6(4) . .
S7B Au23 Hg5 88.1(4) . .
S7B Au23 Hg6 45.5(4) . .
S8 Au23 Hg2 88.04(12) . .
S8 Au23 Hg5 97.27(14) . .
S8 Au23 Hg6 143.07(14) . .
S8 Au23 S7B 171.4(5) . .
Au10 S1 Hg7 85.76(8) . 5_666
C1 S1 Hg7 108.5(3) . 5_666
C1 S1 Au10 106.4(3) . .
Au9 S2 Au10 103.36(9) . .
C9 S2 Au9 106.3(3) . .
C9 S2 Au10 103.6(3) . .
Au9 S3 Hg3 87.33(8) . .
Au9 S3 Au3 87.33(8) . .
C17 S3 Hg3 108.5(3) . .
C17 S3 Au3 108.5(3) . .
C17 S3 Au9 106.3(4) . .
Au12 S4 Hg4 88.22(8) . .
Au12 S4 Au4 88.22(8) . .
C25 S4 Hg4 102.9(4) . .
C25 S4 Au4 102.9(4) . .
C25 S4 Au12 105.0(4) . .
Au11 S5A Au8 101.3(7) 5_666 .
C33A S5A Au8 102.6(11) . .
Au8 S5B Au11 104.8(7) . 5_666
C33B S5B Au8 106.9(8) . .
C33B S5B Au11 107.2(10) . 5_666
Au8 S6 Hg2 87.88(8) . .
Au8 S6 Au2 87.88(8) . .
C41 S6 Hg2 104.8(3) . .
C41 S6 Au2 104.8(3) . .
C41 S6 Au8 99.5(3) . .
Au13 S7A Au6 83.58(9) . .
C49A S7A Au6 110.5(4) . .
C49A S7A Au13 102.9(4) . .
Hg6 S7B Au23 88.9(6) . .
C49B S7B Hg6 118(2) . .
C49B S7B Au23 108(2) . .
Au12 S8 Au13 104.02(10) . .
Au23 S8 Au12 100.68(13) . .
C57 S8 Au12 107.7(3) . .
C57 S8 Au13 102.9(3) . .
C57 S8 Au23 117.3(4) . .
Au11 S9 Hg5 86.66(9) . .
Au11 S9 Au5 86.66(9) . .
C65 S9 Hg5 104.9(3) . .
C65 S9 Au5 104.9(3) . .
C65 S9 Au11 107.9(4) . .
S1 C1 H1A 108.0 . .
S1 C1 H1B 108.0 . .
H1A C1 H1B 107.3 . .
C2 C1 S1 117.0(7) . .
C2 C1 H1A 108.0 . .
C2 C1 H1B 108.0 . .
C1 C2 H2A 108.6 . .
C1 C2 H2B 108.6 . .
H2A C2 H2B 107.6 . .
C3 C2 C1 114.8(8) . .
C3 C2 H2A 108.6 . .
C3 C2 H2B 108.6 . .
C4 C3 C2 121.0(9) . .
C8 C3 C2 121.0(11) . .
C8 C3 C4 118.0(10) . .
C3 C4 H4 119.5 . .
C5 C4 C3 121.0(10) . .
C5 C4 H4 119.5 . .
C4 C5 H5 120.5 . .
C4 C5 C6 119.1(12) . .
C6 C5 H5 120.5 . .
C5 C6 H6 120.1 . .
C7 C6 C5 119.8(12) . .
C7 C6 H6 120.1 . .
C6 C7 H7 119.3 . .
C6 C7 C8 121.4(11) . .
C8 C7 H7 119.3 . .
C3 C8 C7 120.7(12) . .
C3 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
S2 C9 H9A 109.1 . .
S2 C9 H9B 109.1 . .
H9A C9 H9B 107.9 . .
C10 C9 S2 112.3(7) . .
C10 C9 H9A 109.1 . .
C10 C9 H9B 109.1 . .
C9 C10 H10A 108.9 . .
C9 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
C11 C10 C9 113.5(9) . .
C11 C10 H10A 108.9 . .
C11 C10 H10B 108.9 . .
C12 C11 C10 120.1(11) . .
C16 C11 C10 122.3(10) . .
C16 C11 C12 117.5(12) . .
C11 C12 H12 119.4 . .
C13 C12 C11 121.3(13) . .
C13 C12 H12 119.4 . .
C12 C13 H13 119.4 . .
C12 C13 C14 121.3(13) . .
C14 C13 H13 119.4 . .
C13 C14 H14 120.9 . .
C13 C14 C15 118.2(15) . .
C15 C14 H14 120.9 . .
C14 C15 H15 120.1 . .
C14 C15 C16 119.7(16) . .
C16 C15 H15 120.2 . .
C11 C16 C15 122.1(13) . .
C11 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
S3 C17 H17A 109.9 . .
S3 C17 H17B 109.9 . .
H17A C17 H17B 108.3 . .
C18 C17 S3 108.7(8) . .
C18 C17 H17A 109.9 . .
C18 C17 H17B 109.9 . .
C17 C18 H18A 109.6 . .
C17 C18 H18B 109.6 . .
H18A C18 H18B 108.1 . .
C19 C18 C17 110.2(10) . .
C19 C18 H18A 109.6 . .
C19 C18 H18B 109.6 . .
C20 C19 C18 121.2(11) . .
C20 C19 C24 116.9(11) . .
C24 C19 C18 121.8(12) . .
C19 C20 H20 118.9 . .
C19 C20 C21 122.2(13) . .
C21 C20 H20 118.9 . .
C20 C21 H21 120.4 . .
C22 C21 C20 119.1(14) . .
C22 C21 H21 120.4 . .
C21 C22 H22 120.1 . .
C23 C22 C21 119.9(13) . .
C23 C22 H22 120.1 . .
C22 C23 H23 119.9 . .
C22 C23 C24 120.2(13) . .
C24 C23 H23 119.9 . .
C19 C24 H24 119.2 . .
C23 C24 C19 121.6(13) . .
C23 C24 H24 119.2 . .
S4 C25 H25A 109.7 . .
S4 C25 H25B 109.7 . .
H25A C25 H25B 108.2 . .
C26 C25 S4 110.0(7) . .
C26 C25 H25A 109.7 . .
C26 C25 H25B 109.7 . .
C25 C26 H26A 109.7 . .
C25 C26 H26B 109.7 . .
C25 C26 C27 109.7(9) . .
H26A C26 H26B 108.2 . .
C27 C26 H26A 109.7 . .
C27 C26 H26B 109.7 . .
C28A C27 C26 116.7(12) . .
C28B C27 C26 126.1(13) . .
C28B C27 C32B 118.2(16) . .
C32A C27 C26 122.2(13) . .
C32A C27 C28A 118.9(15) . .
C32B C27 C26 115.6(13) . .
C27 C28A H28A 120.6 . .
C29A C28A C27 119(2) . .
C29A C28A H28A 120.6 . .
C27 C28B H28B 119.2 . .
C27 C28B C29B 122(2) . .
C29B C28B H28B 119.2 . .
C28A C29A H29A 119.0 . .
C30A C29A C28A 122(2) . .
C30A C29A H29A 119.0 . .
C28B C29B H29B 119.0 . .
C28B C29B C30B 122(3) . .
C30B C29B H29B 119.0 . .
C29A C30A H30A 120.1 . .
C29A C30A C31A 120(2) . .
C31A C30A H30A 120.1 . .
C29B C30B H30B 121.4 . .
C31B C30B C29B 117(3) . .
C31B C30B H30B 121.4 . .
C30A C31A H31A 119.8 . .
C30A C31A C32A 120(2) . .
C32A C31A H31A 119.8 . .
C30B C31B H31B 119.4 . .
C32B C31B C30B 121(3) . .
C32B C31B H31B 119.4 . .
C27 C32A C31A 118(2) . .
C27 C32A H32A 120.8 . .
C31A C32A H32A 120.8 . .
C27 C32B H32B 120.2 . .
C31B C32B C27 120(2) . .
C31B C32B H32B 120.2 . .
S5A C33A H33A 108.4 . .
S5A C33A H33B 108.4 . .
H33A C33A H33B 107.4 . .
C34A C33A S5A 115.7(18) . .
C34A C33A H33A 108.4 . .
C34A C33A H33B 108.4 . .
S5B C33B H33C 109.0 . .
S5B C33B H33D 109.0 . .
H33C C33B H33D 107.8 . .
C34B C33B S5B 112.9(14) . .
C34B C33B H33C 109.0 . .
C34B C33B H33D 109.0 . .
C33A C34A H34A 108.6 . .
C33A C34A H34B 108.6 . .
H34A C34A H34B 107.6 . .
C35B C34A C33A 114.7(19) . .
C35B C34A H34A 108.6 . .
C35B C34A H34B 108.6 . .
C33B C34B H34C 108.7 . .
C33B C34B H34D 108.7 . .
H34C C34B H34D 107.6 . .
C35A C34B C33B 114.3(14) . .
C35A C34B H34C 108.7 . .
C35A C34B H34D 108.7 . .
C36A C35A C34B 118.9(11) . .
C36A C35A C40A 120.0 . .
C40A C35A C34B 121.0(11) . .
C35A C36A H36A 120.0 . .
C37A C36A C35A 120.0 . .
C37A C36A H36A 120.0 . .
C36A C37A H37A 120.0 . .
C36A C37A C38A 120.0 . .
C38A C37A H37A 120.0 . .
C37A C38A H38A 120.0 . .
C37A C38A C39A 120.0 . .
C39A C38A H38A 120.0 . .
C38A C39A H39A 120.0 . .
C40A C39A C38A 120.0 . .
C40A C39A H39A 120.0 . .
C35A C40A H40A 120.0 . .
C39A C40A C35A 120.0 . .
C39A C40A H40A 120.0 . .
C36B C35B C34A 118.2(13) . .
C36B C35B C40B 120.0 . .
C40B C35B C34A 121.8(13) . .
C35B C36B H36B 120.0 . .
C37B C36B C35B 120.0 . .
C37B C36B H36B 120.0 . .
C36B C37B H37B 120.0 . .
C36B C37B C38B 120.0 . .
C38B C37B H37B 120.0 . .
C37B C38B H38B 120.0 . .
C39B C38B C37B 120.0 . .
C39B C38B H38B 120.0 . .
C38B C39B H39B 120.0 . .
C38B C39B C40B 120.0 . .
C40B C39B H39B 120.0 . .
C35B C40B H40B 120.0 . .
C39B C40B C35B 120.0 . .
C39B C40B H40B 120.0 . .
S6 C41 H41A 109.2 . .
S6 C41 H41B 109.2 . .
H41A C41 H41B 107.9 . .
C42 C41 S6 112.0(7) . .
C42 C41 H41A 109.2 . .
C42 C41 H41B 109.2 . .
C41 C42 H42A 109.4 . .
C41 C42 H42B 109.4 . .
C41 C42 C43 111.3(8) . .
H42A C42 H42B 108.0 . .
C43 C42 H42A 109.4 . .
C43 C42 H42B 109.4 . .
C44 C43 C42 119.5(10) . .
C44 C43 C48 119.1(11) . .
C48 C43 C42 121.4(10) . .
C43 C44 H44 119.8 . .
C45 C44 C43 120.3(11) . .
C45 C44 H44 119.8 . .
C44 C45 H45 119.5 . .
C44 C45 C46 121.0(12) . .
C46 C45 H45 119.5 . .
C45 C46 H46 120.9 . .
C47 C46 C45 118.3(11) . .
C47 C46 H46 120.9 . .
C46 C47 H47 119.1 . .
C46 C47 C48 121.8(11) . .
C48 C47 H47 119.1 . .
C43 C48 H48 120.2 . .
C47 C48 C43 119.5(11) . .
C47 C48 H48 120.2 . .
S7A C49A H49A 109.2 . .
S7A C49A H49B 109.2 . .
H49A C49A H49B 107.9 . .
C50A C49A S7A 112.2(9) . .
C50A C49A H49A 109.2 . .
C50A C49A H49B 109.2 . .
S7B C49B H49C 109.9 . .
S7B C49B H49D 109.9 . .
H49C C49B H49D 108.3 . .
C50B C49B S7B 109(5) . .
C50B C49B H49C 109.9 . .
C50B C49B H49D 109.9 . .
C49A C50A H50A 108.2 . .
C49A C50A H50B 108.2 . .
H50A C50A H50B 107.4 . .
C51A C50A C49A 116.2(10) . .
C51A C50A H50A 108.2 . .
C51A C50A H50B 108.2 . .
C49B C50B H50C 109.4 . .
C49B C50B H50D 109.4 . .
H50C C50B H50D 108.0 . .
C56B C50B C49B 111(4) . .
C56B C50B H50C 109.4 . .
C56B C50B H50D 109.4 . .
C52A C51A C50A 119.5(12) . .
C56A C51A C50A 124.0(12) . .
C56A C51A C52A 116.5(12) . .
C52B C51B H51B 120.0 . .
C52B C51B C56B 120.0 . .
C56B C51B H51B 120.0 . .
C51B C52B H52B 120.0 . .
C51B C52B C53B 120.0 . .
C53B C52B H52B 120.0 . .
C52B C53B H53B 120.0 . .
C54B C53B C52B 120.0 . .
C54B C53B H53B 120.0 . .
C53B C54B H54B 120.0 . .
C53B C54B C55B 120.0 . .
C55B C54B H54B 120.0 . .
C54B C55B H55B 120.0 . .
C54B C55B C56B 120.0 . .
C56B C55B H55B 120.0 . .
C51B C56B C50B 119(6) . .
C55B C56B C50B 121(6) . .
C55B C56B C51B 120.0 . .
C51A C52A H52A 119.3 . .
C51A C52A C53A 121.3(13) . .
C53A C52A H52A 119.3 . .
C52A C53A H53A 119.8 . .
C54A C53A C52A 120.4(13) . .
C54A C53A H53A 119.8 . .
C53A C54A H54A 120.4 . .
C53A C54A C55A 119.2(11) . .
C55A C54A H54A 120.4 . .
C54A C55A H55A 120.0 . .
C56A C55A C54A 120.1(15) . .
C56A C55A H55A 120.0 . .
C51A C56A C55A 122.4(14) . .
C51A C56A H56A 118.8 . .
C55A C56A H56A 118.8 . .
S8 C57 H57A 109.7 . .
S8 C57 H57B 109.7 . .
H57A C57 H57B 108.2 . .
C58 C57 S8 109.6(7) . .
C58 C57 H57A 109.7 . .
C58 C57 H57B 109.7 . .
C57 C58 H58A 109.2 . .
C57 C58 H58B 109.2 . .
H58A C58 H58B 107.9 . .
C59 C58 C57 112.0(8) . .
C59 C58 H58A 109.2 . .
C59 C58 H58B 109.2 . .
C60 C59 C58 121.5(10) . .
C64 C59 C58 120.8(9) . .
C64 C59 C60 117.4(9) . .
C59 C60 H60 119.7 . .
C61 C60 C59 120.5(10) . .
C61 C60 H60 119.7 . .
C60 C61 H61 119.6 . .
C60 C61 C62 120.8(10) . .
C62 C61 H61 119.6 . .
C61 C62 H62 120.0 . .
C63 C62 C61 120.0(10) . .
C63 C62 H62 120.0 . .
C62 C63 H63 120.4 . .
C62 C63 C64 119.1(12) . .
C64 C63 H63 120.4 . .
C59 C64 H64 119.0 . .
C63 C64 C59 122.1(10) . .
C63 C64 H64 119.0 . .
S9 C65 H65A 109.1 . .
S9 C65 H65B 109.1 . .
H65A C65 H65B 107.9 . .
C66 C65 S9 112.3(7) . .
C66 C65 H65A 109.1 . .
C66 C65 H65B 109.1 . .
C65 C66 H66A 109.6 . .
C65 C66 H66B 109.6 . .
C65 C66 C67 110.2(8) . .
H66A C66 H66B 108.1 . .
C67 C66 H66A 109.6 . .
C67 C66 H66B 109.6 . .
C68 C67 C66 120.7(12) . .
C72 C67 C66 120.6(11) . .
C72 C67 C68 118.7(11) . .
C67 C68 H68 120.0 . .
C69 C68 C67 119.9(15) . .
C69 C68 H68 120.0 . .
C68 C69 H69 120.2 . .
C70 C69 C68 119.6(15) . .
C70 C69 H69 120.2 . .
C69 C70 H70 119.8 . .
C71 C70 C69 120.4(13) . .
C71 C70 H70 119.8 . .
C70 C71 H71 119.4 . .
C70 C71 C72 121.3(17) . .
C72 C71 H71 119.4 . .
C67 C72 H72 120.0 . .
C71 C72 C67 120.0(15) . .
C71 C72 H72 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg2 Hg3 2.9873(5) .
Hg2 Hg4 2.9453(5) .
Hg2 Hg5 2.7965(5) .
Hg2 Hg6 3.0165(5) .
Hg2 Hg7 2.9287(5) .
Hg2 Au1 2.7769(4) .
Hg2 Au8 3.2509(5) .
Hg2 Au12 3.1387(5) .
Hg2 Au23 3.239(3) .
Hg2 S6 2.385(2) .
Hg3 Hg4 3.0018(5) .
Hg3 Hg5 2.9132(5) 5_666
Hg3 Hg6 2.8930(5) 5_666
Hg3 Hg7 2.7989(5) .
Hg3 Au1 2.7734(3) .
Hg3 Au8 3.0850(5) .
Hg3 Au9 3.2327(5) .
Hg3 Au11 3.1596(5) 5_666
Hg3 S3 2.377(2) .
Hg4 Hg5 2.9391(5) .
Hg4 Hg6 2.8013(5) 5_666
Hg4 Hg7 2.9800(5) 5_666
Hg4 Au1 2.7951(3) .
Hg4 Au9 3.1215(5) .
Hg4 Au10 3.1217(5) .
Hg4 Au12 3.2665(5) .
Hg4 S4 2.394(2) .
Hg5 Hg6 2.9733(5) .
Hg5 Hg7 2.9917(5) 5_666
Hg5 Au1 2.7816(3) .
Hg5 Au11 3.2129(5) .
Hg5 Au12 3.1145(5) .
Hg5 Au23 2.883(4) .
Hg5 S9 2.379(2) .
Hg6 Hg7 2.9748(5) .
Hg6 Au1 2.7961(3) .
Hg6 Au9 3.1638(5) 5_666
Hg6 Au10 3.1194(5) 5_666
Hg6 Au23 3.228(3) .
Hg6 S7B 2.303(17) .
Hg7 Au1 2.7861(3) .
Hg7 Au8 3.1361(5) .
Hg7 Au10 3.2029(5) 5_666
Hg7 Au11 3.2323(5) 5_666
Hg7 S1 2.384(2) 5_666
Au1 Au2 2.7769(4) .
Au1 Au3 2.7734(3) .
Au1 Au5 2.7816(3) .
Au1 Au7 2.7861(3) .
Au2 Au3 2.9873(5) .
Au2 Au4 2.9453(5) .
Au2 Au5 2.7965(5) .
Au2 Au6 3.0165(5) .
Au2 Au7 2.9287(5) .
Au2 Au8 3.2509(5) .
Au2 Au12 3.1387(5) .
Au2 Au13 3.0813(6) .
Au2 S6 2.385(2) .
Au3 Au4 3.0018(5) .
Au3 Au7 2.7989(5) .
Au3 Au8 3.0850(5) .
Au3 Au9 3.2327(5) .
Au3 Au11 3.1596(5) 5_666
Au3 S3 2.377(2) .
Au4 Au5 2.9391(5) .
Au4 Au9 3.1215(5) .
Au4 Au10 3.1217(5) .
Au4 Au12 3.2665(5) .
Au4 S4 2.394(2) .
Au5 Au6 2.9733(5) .
Au5 Au11 3.2129(5) .
Au5 Au12 3.1145(5) .
Au5 Au13 3.2257(7) .
Au5 S9 2.379(2) .
Au6 Au7 2.9748(5) .
Au6 Au9 3.1638(5) 5_666
Au6 Au10 3.1194(5) 5_666
Au6 Au13 3.1445(6) .
Au6 S7A 2.402(3) .
Au7 Au8 3.1361(5) .
Au7 Au10 3.2029(5) 5_666
Au7 Au11 3.2323(5) 5_666
Au7 S1 2.384(2) 5_666
Au8 S5A 2.36(2) .
Au8 S5B 2.237(18) .
Au8 S6 2.299(2) .
Au9 S2 2.297(2) .
Au9 S3 2.304(2) .
Au10 S1 2.322(2) .
Au10 S2 2.312(2) .
Au11 S5A 2.31(2) 5_666
Au11 S5B 2.323(19) 5_666
Au11 S9 2.303(3) .
Au12 S4 2.298(2) .
Au12 S8 2.289(2) .
Au13 S7A 2.315(3) .
Au13 S8 2.324(3) .
Au23 S7B 2.308(18) .
Au23 S8 2.165(4) .
S1 C1 1.821(10) .
S2 C9 1.838(11) .
S3 C17 1.846(10) .
S4 C25 1.858(9) .
S5A C33A 1.76(3) .
S5B C33B 1.84(2) .
S6 C41 1.837(9) .
S7A C49A 1.832(10) .
S7B C49B 1.89(6) .
S8 C57 1.826(10) .
S9 C65 1.850(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.510(15) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.495(15) .
C3 C4 1.415(16) .
C3 C8 1.391(15) .
C4 H4 0.9500 .
C4 C5 1.394(15) .
C5 H5 0.9500 .
C5 C6 1.421(16) .
C6 H6 0.9500 .
C6 C7 1.352(18) .
C7 H7 0.9500 .
C7 C8 1.398(17) .
C8 H8 0.9500 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.531(13) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.498(16) .
C11 C12 1.400(15) .
C11 C16 1.361(17) .
C12 H12 0.9500 .
C12 C13 1.356(19) .
C13 H13 0.9500 .
C13 C14 1.39(2) .
C14 H14 0.9500 .
C14 C15 1.39(2) .
C15 H15 0.9500 .
C15 C16 1.392(19) .
C16 H16 0.9500 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.519(14) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.510(15) .
C19 C20 1.360(18) .
C19 C24 1.403(16) .
C20 H20 0.9500 .
C20 C21 1.386(18) .
C21 H21 0.9500 .
C21 C22 1.381(19) .
C22 H22 0.9500 .
C22 C23 1.36(2) .
C23 H23 0.9500 .
C23 C24 1.366(19) .
C24 H24 0.9500 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.533(15) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 C27 1.540(13) .
C27 C28A 1.40(2) .
C27 C28B 1.357(17) .
C27 C32A 1.34(3) .
C27 C32B 1.443(17) .
C28A H28A 0.9500 .
C28A C29A 1.38(3) .
C28B H28B 0.9500 .
C28B C29B 1.37(3) .
C29A H29A 0.9500 .
C29A C30A 1.29(3) .
C29B H29B 0.9500 .
C29B C30B 1.41(4) .
C30A H30A 0.9500 .
C30A C31A 1.38(3) .
C30B H30B 0.9500 .
C30B C31B 1.39(4) .
C31A H31A 0.9500 .
C31A C32A 1.41(3) .
C31B H31B 0.9500 .
C31B C32B 1.39(3) .
C32A H32A 0.9500 .
C32B H32B 0.9500 .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C33A C34A 1.52(3) .
C33B H33C 0.9900 .
C33B H33D 0.9900 .
C33B C34B 1.532(16) .
C34A H34A 0.9900 .
C34A H34B 0.9900 .
C34A C35B 1.51(3) .
C34B H34C 0.9900 .
C34B H34D 0.9900 .
C34B C35A 1.50(2) .
C35A C36A 1.3900 .
C35A C40A 1.3900 .
C36A H36A 0.9500 .
C36A C37A 1.3900 .
C37A H37A 0.9500 .
C37A C38A 1.3900 .
C38A H38A 0.9500 .
C38A C39A 1.3900 .
C39A H39A 0.9500 .
C39A C40A 1.3900 .
C40A H40A 0.9500 .
C35B C36B 1.3900 .
C35B C40B 1.3900 .
C36B H36B 0.9500 .
C36B C37B 1.3900 .
C37B H37B 0.9500 .
C37B C38B 1.3900 .
C38B H38B 0.9500 .
C38B C39B 1.3900 .
C39B H39B 0.9500 .
C39B C40B 1.3900 .
C40B H40B 0.9500 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 C42 1.514(13) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42 C43 1.535(15) .
C43 C44 1.389(15) .
C43 C48 1.399(15) .
C44 H44 0.9500 .
C44 C45 1.387(16) .
C45 H45 0.9500 .
C45 C46 1.392(16) .
C46 H46 0.9500 .
C46 C47 1.378(18) .
C47 H47 0.9500 .
C47 C48 1.390(17) .
C48 H48 0.9500 .
C49A H49A 0.9900 .
C49A H49B 0.9900 .
C49A C50A 1.542(17) .
C49B H49C 0.9900 .
C49B H49D 0.9900 .
C49B C50B 1.53(10) .
C50A H50A 0.9900 .
C50A H50B 0.9900 .
C50A C51A 1.502(16) .
C50B H50C 0.9900 .
C50B H50D 0.9900 .
C50B C56B 1.49(8) .
C51A C52A 1.400(18) .
C51A C56A 1.365(18) .
C51B H51B 0.9500 .
C51B C52B 1.3900 .
C51B C56B 1.3900 .
C52B H52B 0.9500 .
C52B C53B 1.3900 .
C53B H53B 0.9500 .
C53B C54B 1.3900 .
C54B H54B 0.9500 .
C54B C55B 1.3900 .
C55B H55B 0.9500 .
C55B C56B 1.3900 .
C52A H52A 0.9500 .
C52A C53A 1.401(18) .
C53A H53A 0.9500 .
C53A C54A 1.34(2) .
C54A H54A 0.9500 .
C54A C55A 1.39(2) .
C55A H55A 0.9500 .
C55A C56A 1.379(17) .
C56A H56A 0.9500 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C57 C58 1.515(13) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C58 C59 1.510(14) .
C59 C60 1.401(14) .
C59 C64 1.398(15) .
C60 H60 0.9500 .
C60 C61 1.374(14) .
C61 H61 0.9500 .
C61 C62 1.386(16) .
C62 H62 0.9500 .
C62 C63 1.379(16) .
C63 H63 0.9500 .
C63 C64 1.382(15) .
C64 H64 0.9500 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C65 C66 1.516(13) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C66 C67 1.520(15) .
C67 C68 1.407(17) .
C67 C72 1.388(19) .
C68 H68 0.9500 .
C68 C69 1.404(18) .
C69 H69 0.9500 .
C69 C70 1.37(3) .
C70 H70 0.9500 .
C70 C71 1.36(2) .
C71 H71 0.9500 .
C71 C72 1.383(18) .
C72 H72 0.9500 .
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
Hg2 S6 C41 C42 -174.4(6) .
Hg3 S3 C17 C18 -168.9(7) .
Hg4 S4 C25 C26 177.5(7) .
Hg5 S9 C65 C66 -162.6(8) .
Hg6 S7B C49B C50B 153(5) .
Hg7 S1 C1 C2 -58.9(8) 5_666
Au2 S6 C41 C42 -174.4(6) .
Au3 S3 C17 C18 -168.9(7) .
Au4 S4 C25 C26 177.5(7) .
Au5 S9 C65 C66 -162.6(8) .
Au6 S7A C49A C50A -150.9(7) .
Au8 S5A C33A C34A 169.4(18) .
Au8 S5B C33B C34B -168.1(14) .
Au8 S6 C41 C42 -84.1(7) .
Au9 S2 C9 C10 76.3(7) .
Au9 S3 C17 C18 98.4(8) .
Au10 S1 C1 C2 32.1(8) .
Au10 S2 C9 C10 -175.2(6) .
Au11 S5A C33A C34A 63(2) 5_666
Au11 S5B C33B C34B 79.9(16) 5_666
Au11 S9 C65 C66 -71.3(9) .
Au12 S4 C25 C26 85.9(7) .
Au12 S8 C57 C58 171.7(6) .
Au13 S7A C49A C50A -63.0(8) .
Au13 S8 C57 C58 -78.9(7) .
Au23 S7B C49B C50B 54(5) .
Au23 S8 C57 C58 -75.8(7) .
S1 C1 C2 C3 -171.5(7) .
S2 C9 C10 C11 -173.8(7) .
S3 C17 C18 C19 174.9(8) .
S4 C25 C26 C27 168.9(7) .
S5A C33A C34A C35B -67(3) .
S5B C33B C34B C35A -59(2) .
S6 C41 C42 C43 -76.8(9) .
S7A C49A C50A C51A -61.9(14) .
S7B C49B C50B C56B -180(5) .
S8 C57 C58 C59 -69.9(10) .
S9 C65 C66 C67 -167.8(9) .
C1 C2 C3 C4 -118.0(11) .
C1 C2 C3 C8 64.6(13) .
C2 C3 C4 C5 -178.7(10) .
C2 C3 C8 C7 178.5(10) .
C3 C4 C5 C6 0.7(17) .
C4 C3 C8 C7 1.0(16) .
C4 C5 C6 C7 0.1(18) .
C5 C6 C7 C8 -0.3(19) .
C6 C7 C8 C3 -0.3(19) .
C8 C3 C4 C5 -1.2(16) .
C9 C10 C11 C12 145.5(10) .
C9 C10 C11 C16 -37.1(15) .
C10 C11 C12 C13 178.2(11) .
C10 C11 C16 C15 -177.9(13) .
C11 C12 C13 C14 0(2) .
C12 C11 C16 C15 0(2) .
C12 C13 C14 C15 -1(2) .
C13 C14 C15 C16 1(2) .
C14 C15 C16 C11 0(3) .
C16 C11 C12 C13 0.6(18) .
C17 C18 C19 C20 -69.4(15) .
C17 C18 C19 C24 113.3(13) .
C18 C19 C20 C21 -177.5(14) .
C18 C19 C24 C23 177.9(12) .
C19 C20 C21 C22 0(3) .
C20 C19 C24 C23 0.5(19) .
C20 C21 C22 C23 0(3) .
C21 C22 C23 C24 0(3) .
C22 C23 C24 C19 -1(2) .
C24 C19 C20 C21 0(2) .
C25 C26 C27 C28A -124.4(16) .
C25 C26 C27 C28B -54(2) .
C25 C26 C27 C32A 38.3(18) .
C25 C26 C27 C32B 124.5(15) .
C26 C27 C28A C29A 178(2) .
C26 C27 C28B C29B 179(2) .
C26 C27 C32A C31A -176.0(18) .
C26 C27 C32B C31B 176(2) .
C27 C28A C29A C30A -6(4) .
C27 C28B C29B C30B 1(4) .
C28A C27 C32A C31A -14(3) .
C28A C29A C30A C31A -4(4) .
C28B C27 C32B C31B -5(3) .
C28B C29B C30B C31B 1(4) .
C29A C30A C31A C32A 5(4) .
C29B C30B C31B C32B -5(4) .
C30A C31A C32A C27 4(4) .
C30B C31B C32B C27 8(4) .
C32A C27 C28A C29A 15(3) .
C32B C27 C28B C29B 1(4) .
C33A C34A C35B C36B -55(2) .
C33A C34A C35B C40B 126.3(17) .
C33B C34B C35A C36A -68.8(18) .
C33B C34B C35A C40A 115.0(15) .
C34A C35B C36B C37B -178.9(16) .
C34A C35B C40B C39B 178.8(16) .
C34B C35A C36A C37A -176.3(12) .
C34B C35A C40A C39A 176.2(12) .
C35A C36A C37A C38A 0.0 .
C36A C35A C40A C39A 0.0 .
C36A C37A C38A C39A 0.0 .
C37A C38A C39A C40A 0.0 .
C38A C39A C40A C35A 0.0 .
C40A C35A C36A C37A 0.0 .
C35B C36B C37B C38B 0.0 .
C36B C35B C40B C39B 0.0 .
C36B C37B C38B C39B 0.0 .
C37B C38B C39B C40B 0.0 .
C38B C39B C40B C35B 0.0 .
C40B C35B C36B C37B 0.0 .
C41 C42 C43 C44 -79.1(12) .
C41 C42 C43 C48 99.8(11) .
C42 C43 C44 C45 178.1(9) .
C42 C43 C48 C47 -178.7(10) .
C43 C44 C45 C46 1.0(17) .
C44 C43 C48 C47 0.3(16) .
C44 C45 C46 C47 -0.5(17) .
C45 C46 C47 C48 -0.1(19) .
C46 C47 C48 C43 0.2(19) .
C48 C43 C44 C45 -0.9(16) .
C49A C50A C51A C52A -92.3(15) .
C49A C50A C51A C56A 86.1(17) .
C49B C50B C56B C51B -91(7) .
C49B C50B C56B C55B 89(7) .
C50A C51A C52A C53A -178.2(12) .
C50A C51A C56A C55A 178.8(13) .
C51A C52A C53A C54A -3(2) .
C51B C52B C53B C54B 0.0 .
C52B C51B C56B C50B -179.9(9) .
C52B C51B C56B C55B 0.0 .
C52B C53B C54B C55B 0.0 .
C53B C54B C55B C56B 0.0 .
C54B C55B C56B C50B 179.9(9) .
C54B C55B C56B C51B 0.0 .
C56B C51B C52B C53B 0.0 .
C52A C51A C56A C55A -3(2) .
C52A C53A C54A C55A 1(2) .
C53A C54A C55A C56A -1(2) .
C54A C55A C56A C51A 2(2) .
C56A C51A C52A C53A 3.3(19) .
C57 C58 C59 C60 90.5(11) .
C57 C58 C59 C64 -84.1(11) .
C58 C59 C60 C61 -177.1(9) .
C58 C59 C64 C63 177.6(9) .
C59 C60 C61 C62 1.1(15) .
C60 C59 C64 C63 2.8(15) .
C60 C61 C62 C63 -0.3(16) .
C61 C62 C63 C64 0.7(16) .
C62 C63 C64 C59 -2.0(16) .
C64 C59 C60 C61 -2.3(14) .
C65 C66 C67 C68 -95.1(12) .
C65 C66 C67 C72 85.8(14) .
C66 C67 C68 C69 -179.8(11) .
C66 C67 C72 C71 -179.7(12) .
C67 C68 C69 C70 -1(2) .
C68 C67 C72 C71 1.1(19) .
C68 C69 C70 C71 1(2) .
C69 C70 C71 C72 -1(3) .
C70 C71 C72 C67 0(2) .
C72 C67 C68 C69 -0.6(18) .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9997 38.0000 2.0001 -0.4267 0.2668 0.8664
-1.9997 -38.0000 -2.0001 0.4267 -0.2668 -0.8664
4.9995 15.0001 24.0001 -0.8588 0.5234 -0.0428
-2.9998 20.0000 -22.0001 0.4593 -0.2771 0.8381
43.9995 -2.0000 -2.9999 -0.5118 -0.8654 -0.0042
-43.9995 2.0000 2.9999 0.5118 0.8654 0.0042
