
data_auag2_a


_vrf_CHEMW01_auag2_a
;
PROBLEM: The difference between the given and expected weight for
RESPONSE: The crystallized compound has a varying range of Ag atom composition 
in the molecular formula Au36-xAgx with x = 1 to 6. Therefore, the average 
composition has non-integer number of atoms. Mass spectrometry complements 
the crystallographically determined composition. Also, the weight 
difference of 0.24 Da is not significant. The error in the cell contents 
arises from rounding differences. SHELXL rounds Au33.18 to 33.17
;
_vrf_PLAT201_auag2_a
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 120 Report
RESPONSE: An anisotropic refinement of all non-H atom was investigated, but it 
was not computationally stable. It yielded elongated ADP and several 
non-positive definite ADP values for C atoms. The numerical refinement 
indicators did not show substantial improvement and the isotropic model for 
C atoms was retained to conserve the data.
;
_vrf_PLAT077_auag2_a
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms .. Please Check
RESPONSE: The crystallized compound has a varying range of Ag atom 
composition in the molecular formula Au36-xAgx with x = 1 to 6. 
Therefore, the average composition has non-integer number of atoms. 
Mass spectrometry complements the crystallographically determined 
composition.
;
_vrf_PLAT094_auag2_a
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 2.41 Report
RESPONSE: Au, Ag and S refinement is solid, sound and reliable. C and H atoms 
might have some disorder. H atoms are added as riding atoms to the 
isotropically refined C atoms.
;
_vrf_PLAT222_auag2_a
;
PROBLEM: Non-Solv. Resd 1 H Uiso(max)/Uiso(min) Range 10.0 Ratio
RESPONSE: Au, Ag and S refinement is solid, sound and reliable. C and H atoms 
might have some disorder. H atoms are added as riding atoms to the 
isotropically refined C atoms.
;
_vrf_PLAT241_auag2_a
;
PROBLEM: High MainMol Ueq as Compared to Neighbors of C116 Check
RESPONSE: Au, Ag and S refinement is solid, sound and reliable. C and H atoms 
might have some disorder. H atoms are added as riding atoms to the isotropically
refined C atoms.
;
_vrf_PLAT242_auag2_a
;
PROBLEM: Low MainMol Ueq as Compared to Neighbors of C51 Check
RESPONSE: Au, Ag and S refinement is solid, sound and reliable. C and H atoms 
might have some disorder. H atoms are added as riding atoms to the 
isotropically refined C atoms.
;
_vrf_PLAT334_auag2_a
;
PROBLEM: Small Aver. Benzene C-C Dist C13 -C61 1.37 Ang.
RESPONSE: Au, Ag and S refinement is solid, sound and reliable. C and H atoms 
might have some disorder. H atoms are added as riding atoms to the 
isotropically refined C atoms.
;
_vrf_PLAT360_auag2_a
;
PROBLEM: Short C(sp3)-C(sp3) Bond C74 - C97 . 1.41 Ang.
RESPONSE: Au, Ag and S refinement is solid, sound and reliable. C and H atoms 
might have some disorder. H atoms are added as riding atoms to the 
isotropically refined C atoms.
;
_vrf_PLAT412_auag2_a
;
PROBLEM: Short Intra XH3 .. XHn H10D ..H105 . 1.84 Ang.
RESPONSE: Au, Ag and S refinement is solid, sound and reliable. C and H atoms 
might have some disorder. H atoms are added as riding atoms to the 
isotropically refined C atoms.
;
_vrf_PLAT911_auag2_a
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.552 17 Report
RESPONSE: The crystal did not diffract well in high angle data so these 
reflections may have also resulted in the data being omitted.
;
_vrf_PLAT977_auag2_a
;
PROBLEM: Check Negative Difference Density on H11 -0.43 eA-3
RESPONSE: Au, Ag and S refinement is solid, sound and reliable. C and H atoms 
might have some disorder. H atoms are added as riding atoms to the 
isotropically refined C atoms.
;
_vrf_PLAT978_auag2_a
;
PROBLEM: Number C-C Bonds with Positive Residual Density. 0 Info
RESPONSE: An anisotropic refinement of all non-H atom was investigated, but it 
was not computationally stable. It yielded elongated ADP and several non-positive 
definite ADP values for C atoms. The numerical refinement indicators did not show 
substantial improvement and the isotropic model for C atoms was retained to 
conserve the data. Au, Ag and S refinement is solid, sound and reliable. C and H 
atoms might have some disorder.
;
_vrf_THETM01_auag2_a
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
Calculated sin(theta_max)/wavelength = 0.5524
RESPONSE: The crystal did not diffract well in high angle data so the
sine(theta_max)/wavelength is less than the desired value 
;
_vrf_PLAT220_auag2_a
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 10.0 Ratio
RESPONSE: An anisotropic refinement of all non-H atom was investigated, but it 
was not computationally stable. It yielded elongated ADP and several non-positive 
definite ADP values for C atoms. The numerical refinement indicators did not show 
substantial improvement and the isotropic model for C atoms was retained to 
conserve the data. Au, Ag and S refinement is solid, sound and reliable. C and H 
atoms might have some disorder. 
;
_vrf_PLAT342_auag2_a
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03002 Ang
RESPONSE: An anisotropic refinement of all non-H atom was investigated, but it 
was not computationally stable. It yielded elongated ADP and several non-positive 
definite ADP values for C atoms. The numerical refinement indicators did not show 
substantial improvement and the isotropic model for C atoms was retained to 
conserve the data. Au, Ag and S refinement is solid, sound and reliable. C and H 
atoms might have some disorder. 
;
_vrf_PLAT987_auag2_a
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement
RESPONSE: Twinrotmat routine in Platon was performed and no Twin law was found. 
;
# end Validation Reply Form
_audit_creation_date               2019-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
loop_
  _audit_author_name
  _audit_author_email
  _audit_author_address
 'Sakthivel, N.' snagaarjun24@gmail.com
;

University of Mississippi
Chemistry and Biochemistry
352 Coulter Hall
Oxford
38655
USA
;
 'Oliver, A.G.' ' aoliver2@nd.edu'
;

University of Notre Dame
Chemistry and Biochemistry
149 Stepan Chemistry
Notre Dame
46556
USA
;
 'Dass, A.' amal@olemiss.edu
;

University of Mississippi
Chemistry and Biochemistry
352 Coulter Hall
Oxford
38655
USA
;

_audit_contact_author_address
;
University of Mississippi
Chemistry and Biochemistry
352 Coulter Hall
Oxford
38655
USA
;
_audit_contact_author_email        amal@olemiss.edu
_audit_contact_author_name         'Dass, A.'
_audit_contact_author_phone        ''
_publ_contact_author_id_orcid      0000-0001-6942-5451
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C240 H312 Ag2.83 Au33.18 S24'
_chemical_formula_sum              'C240 H312 Ag2.83 Au33.18 S24'
_chemical_formula_weight           10805.42
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
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'
 'Ag' 'Ag' -0.8971 1.1015
 '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'
 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             18
_space_group_name_H-M_alt          'P 21 21 2'
_space_group_name_Hall             'P 2 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-x+1/2, y+1/2, -z'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     24.016(5)
_cell_length_b                     28.775(6)
_cell_length_c                     22.090(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       15266(5)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9675
_cell_measurement_temperature      273
_cell_measurement_theta_max        23.11
_cell_measurement_theta_min        2.32
_shelx_estimated_absorpt_T_max     0.497
_shelx_estimated_absorpt_T_min     0.194
_exptl_absorpt_coefficient_mu      16.246
_exptl_absorpt_correction_T_max    0.7449
_exptl_absorpt_correction_T_min    0.3494
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              black
_exptl_crystal_colour_primary      black
_exptl_crystal_density_diffrn      2.351
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               9779
_exptl_crystal_size_max            0.15
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0722
_diffrn_reflns_av_unetI/netI       0.0368
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         26
_diffrn_reflns_limit_h_min         -26
_diffrn_reflns_limit_k_max         31
_diffrn_reflns_limit_k_min         -31
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              225984
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          23.117
_diffrn_reflns_theta_max           23.117
_diffrn_reflns_theta_min           1.415
_diffrn_ambient_temperature        273
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_special_details            ?
_reflns_Friedel_coverage           0.848
_reflns_Friedel_fraction_full      0.997
_reflns_Friedel_fraction_max       0.997
_reflns_number_gt                  19798
_reflns_number_total               21503
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         ?
_computing_data_collection         ?
_computing_data_reduction          ?
_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)'
_refine_diff_density_max           3.144
_refine_diff_density_min           -1.302
_refine_diff_density_rms           0.204
_refine_ls_abs_structure_details
;
 Flack x determined using 8588 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.032(3)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.020
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       747
_refine_ls_number_reflns           21503
_refine_ls_number_restraints       70
_refine_ls_R_factor_all            0.0385
_refine_ls_R_factor_gt             0.0331
_refine_ls_restrained_S_all        1.018
_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)+(0.0255P)²+284.4189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0742
_refine_ls_wR_factor_ref           0.0768
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Au14, Ag14}
{Au15, Ag15}
{Au16, Ag16}
{Au17, Ag17}
{Au18, Ag18}
3. Uiso/Uaniso restraints and constraints
C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim C118 \\sim
C119 \\sim C120 \\sim C89: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim
C109 \\sim C110 \\sim C111: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C35 \\sim C36 \\sim C11 \\sim C78 \\sim C88 \\sim C82 \\sim C83 \\sim C85 \\sim
C31 \\sim C25: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C59 \\sim C44 \\sim C46 \\sim C47 \\sim C53 \\sim C77 \\sim C74 \\sim C97 \\sim
C87 \\sim C101: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C28 \\sim C40 \\sim C3 \\sim C70 \\sim C32 \\sim C56 \\sim C98 \\sim C99 \\sim
C92 \\sim C100: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C27 \\sim C33 \\sim C80 \\sim C62 \\sim C55 \\sim C49 \\sim C68 \\sim C86 \\sim
C90 \\sim C75: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C2 \\sim C9 \\sim C38 \\sim C7 \\sim C21 \\sim C26 \\sim C79 \\sim C94 \\sim
C96 \\sim C91: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(Au14) = Uanis(Ag14)
Uanis(Au15) = Uanis(Ag15)
Uanis(Au16) = Uanis(Ag16)
Uanis(Au17) = Uanis(Ag17)
Uanis(Au18) = Uanis(Ag18)
4. Others
 Sof(Ag14)=1-FVAR(1)
 Sof(Au14)=FVAR(1)
 Sof(Ag15)=1-FVAR(2)
 Sof(Au15)=FVAR(2)
 Sof(Ag16)=1-FVAR(3)
 Sof(Au16)=FVAR(3)
 Sof(Ag17)=1-FVAR(4)
 Sof(Au17)=FVAR(4)
 Sof(Ag18)=1-FVAR(5)
 Sof(Au18)=FVAR(5)
5.a Free rotating group:
 C102(C103,C104,C105,C106,C107,C108,C109,C110,C111), C112(C113,C114,C115,C116,
 C117,C118,C119,C120)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C38(H38), C39(H39),
 C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C49(H49), C50(H50), C52(H52),
  C53(H53), C55(H55), C58(H58), C61(H61), C63(H63), C77(H77), C78(H78),
 C80(H80), C100(H100), C102(H102), C104(H104), C105(H105), C106(H106),
 C112(H112), C114(H114), C115(H115), C116(H116)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C48(H48A,H48B,H48C), C57(H57A,H57B,H57C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,
 H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C),
 C75(H75A,H75B,H75C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,
 H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C),
 C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,
 H95C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C99(H99A,
 H99B,H99C), C101(H10A,H10B,H10C), C107(H10D,H10E,H10F), C109(H10G,H10H,H10I),
 C110(H11A,H11B,H11C), C117(H11D,H11E,H11F), C119(H11G,H11H,H11I)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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 0.55731(3) 0.48298(2) 0.23470(3) 0.01298(16) Uani 1 1 d . . . . .
 Au2 Au 0.51951(3) 0.54794(2) 0.33002(3) 0.01246(16) Uani 1 1 d . . . . .
 Au3 Au 0.51951(3) 0.54509(2) 0.14994(3) 0.01508(17) Uani 1 1 d . . . . .
 Au4 Au 0.55440(3) 0.48372(2) 0.41499(3) 0.01503(17) Uani 1 1 d . . . . .
 Au5 Au 0.36212(3) 0.49041(2) 0.31712(3) 0.01669(17) Uani 1 1 d . . . . .
 Au6 Au 0.47561(3) 0.62145(2) 0.43841(3) 0.01794(17) Uani 1 1 d . . . . .
 Au7 Au 0.40444(3) 0.59156(3) 0.12989(3) 0.01953(18) Uani 1 1 d . . . . .
 Au8 Au 0.48719(3) 0.61517(2) 0.24550(3) 0.01740(17) Uani 1 1 d . . . . .
 Au9 Au 0.36161(3) 0.47929(3) 0.12469(3) 0.01829(17) Uani 1 1 d . . . . .
 Au10 Au 0.60777(3) 0.58073(3) 0.43025(3) 0.01753(17) Uani 1 1 d . . . . .
 Au11 Au 0.40599(3) 0.41602(3) 0.24408(3) 0.01908(17) Uani 1 1 d . . . . .
 Au12 Au 0.60102(3) 0.42092(3) 0.32028(3) 0.01889(17) Uani 1 1 d . . . . .
 Au13 Au 0.25265(3) 0.60218(3) 0.29699(4) 0.0258(2) Uani 1 1 d . . . . .
 Au14 Au 0.57923(4) 0.66496(3) 0.12999(4) 0.0298(4) Uani 0.875(9) 1 d . . P A 1
 Au15 Au 0.59716(4) 0.71993(3) 0.26930(4) 0.0291(4) Uani 0.890(8) 1 d . . P A 1
 Au16 Au 0.55660(4) 0.63716(3) 0.34013(4) 0.0162(4) Uani 0.561(8) 1 d . . P A 1
 Au17 Au 0.68973(4) 0.42778(3) 0.43951(4) 0.0278(4) Uani 0.821(8) 1 d . . P B 1
 Au18 Au 0.33673(4) 0.54947(4) 0.22175(5) 0.0180(4) Uani 0.439(8) 1 d . . P C 1
 Ag14 Ag 0.57923(4) 0.66496(3) 0.12999(4) 0.0298(4) Uani 0.125(9) 1 d . . P A 2
 Ag15 Ag 0.59716(4) 0.71993(3) 0.26930(4) 0.0291(4) Uani 0.110(8) 1 d . . P A 2
 Ag16 Ag 0.55660(4) 0.63716(3) 0.34013(4) 0.0162(4) Uani 0.439(8) 1 d . . P A 2
 Ag17 Ag 0.68973(4) 0.42778(3) 0.43951(4) 0.0278(4) Uani 0.179(8) 1 d . . P B 2
 Ag18 Ag 0.33673(4) 0.54947(4) 0.22175(5) 0.0180(4) Uani 0.561(8) 1 d . . P C 2
 S1 S 0.3960(2) 0.53379(17) 0.0581(2) 0.0219(11) Uani 1 1 d . . . . .
 S2 S 0.32838(19) 0.41507(17) 0.1761(2) 0.0196(11) Uani 1 1 d . . . . .
 S3 S 0.5317(2) 0.60722(17) 0.0799(2) 0.0209(11) Uani 1 1 d . . . . .
 S4 S 0.68222(19) 0.57363(16) 0.3643(2) 0.0192(11) Uani 1 1 d . . . . .
 S5 S 0.5409(2) 0.59119(16) 0.5042(2) 0.0197(11) Uani 1 1 d . . . . .
 S6 S 0.4116(2) 0.65299(17) 0.1965(2) 0.0214(11) Uani 1 1 d . . . . .
 S8 S 0.2563(2) 0.62967(18) 0.3943(2) 0.0237(12) Uani 1 1 d . . . . .
 S9 S 0.6279(2) 0.47697(17) 0.4877(2) 0.0191(11) Uani 1 1 d . . . . .
 S10 S 0.5857(2) 0.71398(17) 0.3723(2) 0.0252(12) Uani 1 1 d . . . . .
 S11 S 0.2459(2) 0.58288(18) 0.1959(2) 0.0263(12) Uani 1 1 d . . . . .
 S12 S 0.6206(3) 0.73133(18) 0.1684(3) 0.0349(14) Uani 1 1 d . . . . .
 S13 S 0.3967(2) 0.64420(16) 0.3873(2) 0.0188(11) Uani 1 1 d . . . . .
 C1 C 0.2628(7) 0.4298(6) 0.2090(8) 0.014(4) Uiso 1 1 d . . . . .
 C2 C 0.5751(8) 0.5862(7) 0.0184(9) 0.021(4) Uiso 1 1 d . U . . .
 C3 C 0.4525(9) 0.7435(7) 0.0579(10) 0.032(5) Uiso 1 1 d . U . . .
 H3 H 0.447415 0.746454 0.016290 0.039 Uiso 1 1 calc R . . . .
 C4 C 0.2407(8) 0.4002(7) 0.2525(9) 0.022(4) Uiso 1 1 d . . . . .
 H4 H 0.260481 0.374142 0.265176 0.026 Uiso 1 1 calc R . . . .
 C5 C 0.8244(8) 0.5239(7) 0.4880(9) 0.025(5) Uiso 1 1 d . . . . .
 C6 C 0.4018(8) 0.6989(7) 0.3511(9) 0.023(5) Uiso 1 1 d . . . . .
 C7 C 0.6342(9) 0.5624(7) -0.0862(9) 0.029(5) Uiso 1 1 d . U . . .
 C8 C 0.2317(8) 0.4647(7) 0.1875(9) 0.024(5) Uiso 1 1 d . . . . .
 H8 H 0.245743 0.483705 0.157058 0.029 Uiso 1 1 calc R . . . .
 C9 C 0.6272(9) 0.6010(7) 0.0105(9) 0.029(5) Uiso 1 1 d . U . . .
 H9 H 0.644052 0.619137 0.040183 0.035 Uiso 1 1 calc R . . . .
 C10 C 0.8093(8) 0.5002(7) 0.4358(9) 0.022(4) Uiso 1 1 d . . . . .
 H10 H 0.828966 0.473702 0.424830 0.027 Uiso 1 1 calc R . . . .
 C11 C 0.2915(8) 0.5317(7) 0.0063(9) 0.024(5) Uiso 1 1 d . U . . .
 H11 H 0.284231 0.505464 0.029597 0.029 Uiso 1 1 calc R . . . .
 C12 C 0.7506(9) 0.5768(7) 0.4648(9) 0.027(5) Uiso 1 1 d . . . . .
 H12 H 0.730608 0.603523 0.474140 0.033 Uiso 1 1 calc R . . . .
 C13 C 0.6554(8) 0.7109(6) 0.3991(8) 0.016(4) Uiso 1 1 d . . . . .
 C14 C 0.7638(8) 0.7185(7) 0.4453(9) 0.021(4) Uiso 1 1 d . . . . .
 C15 C 0.7650(8) 0.5153(7) 0.3991(8) 0.019(4) Uiso 1 1 d . . . . .
 H15 H 0.756367 0.498693 0.364176 0.023 Uiso 1 1 calc R . . . .
 C16 C 0.1547(9) 0.4454(8) 0.2561(10) 0.035(5) Uiso 1 1 d . . . . .
 C17 C 0.7189(8) 0.7218(6) 0.4816(9) 0.019(4) Uiso 1 1 d . . . . .
 H17 H 0.724803 0.726454 0.522802 0.023 Uiso 1 1 calc R . . . .
 C18 C 0.4432(8) 0.7296(7) 0.3608(9) 0.023(5) Uiso 1 1 d . . . . .
 H18 H 0.474043 0.720471 0.383344 0.028 Uiso 1 1 calc R . . . .
 C19 C 0.8687(9) 0.5044(7) 0.5319(9) 0.027(5) Uiso 1 1 d . . . . .
 C20 C 0.7552(9) 0.7094(7) 0.3863(10) 0.030(5) Uiso 1 1 d . . . . .
 H20 H 0.785398 0.705739 0.360388 0.036 Uiso 1 1 calc R . . . .
 C21 C 0.5792(9) 0.5486(8) -0.0774(10) 0.036(5) Uiso 1 1 d . U . . .
 H21 H 0.562712 0.530474 -0.107343 0.043 Uiso 1 1 calc R . . . .
 C22 C 0.1791(9) 0.4728(7) 0.2100(9) 0.028(5) Uiso 1 1 d . . . . .
 H22 H 0.158618 0.497388 0.194118 0.033 Uiso 1 1 calc R . . . .
 C23 C 0.1875(8) 0.4102(7) 0.2773(9) 0.022(5) Uiso 1 1 d . . . . .
 H23 H 0.174424 0.392042 0.309119 0.026 Uiso 1 1 calc R . . . .
 C24 C 0.9207(9) 0.4942(8) 0.4950(10) 0.038(6) Uiso 1 1 d . . . . .
 H24A H 0.912385 0.471228 0.464836 0.057 Uiso 1 1 calc GR . . . .
 H24B H 0.949491 0.482860 0.521222 0.057 Uiso 1 1 calc GR . . . .
 H24C H 0.933067 0.522243 0.475551 0.057 Uiso 1 1 calc GR . . . .
 C25 C 0.2516(9) 0.5485(7) -0.0338(9) 0.028(5) Uiso 1 1 d . U . . .
 H25 H 0.217188 0.533803 -0.034964 0.034 Uiso 1 1 calc R . . . .
 C26 C 0.5472(11) 0.5599(8) -0.0271(11) 0.042(6) Uiso 1 1 d . U . . .
 H26 H 0.510200 0.550917 -0.023417 0.051 Uiso 1 1 calc R . . . .
 C27 C 0.6952(8) 0.7231(7) 0.1724(9) 0.025(5) Uiso 1 1 d . U . . .
 C28 C 0.4408(9) 0.6991(7) 0.1540(9) 0.027(5) Uiso 1 1 d . U . . .
 C29 C 0.7020(8) 0.7054(6) 0.3640(9) 0.019(4) Uiso 1 1 d . . . . .
 H29 H 0.697362 0.698693 0.323166 0.023 Uiso 1 1 calc R . . . .
 C30 C 0.3574(10) 0.7125(8) 0.3154(10) 0.037(6) Uiso 1 1 d . . . . .
 H30 H 0.328329 0.691900 0.308349 0.044 Uiso 1 1 calc R . . . .
 C31 C 0.2606(10) 0.5870(8) -0.0730(11) 0.040(6) Uiso 1 1 d . U . . .
 C32 C 0.4285(10) 0.7029(8) 0.0904(10) 0.037(6) Uiso 1 1 d . U . . .
 H32 H 0.406569 0.680994 0.070654 0.044 Uiso 1 1 calc R . . . .
 C33 C 0.7258(10) 0.7502(8) 0.2075(11) 0.040(6) Uiso 1 1 d . U . . .
 H33 H 0.708307 0.772461 0.231419 0.048 Uiso 1 1 calc R . . . .
 C34 C 0.7360(8) 0.5514(7) 0.4126(9) 0.020(4) Uiso 1 1 d . . . . .
 C35 C 0.3507(11) 0.5920(8) -0.0276(11) 0.043(6) Uiso 1 1 d . U . . .
 H35 H 0.384646 0.607468 -0.026378 0.052 Uiso 1 1 calc R . . . .
 C36 C 0.3404(9) 0.5537(7) 0.0108(10) 0.030(5) Uiso 1 1 d . U . . .
 C37 C 0.0979(10) 0.4562(8) 0.2810(11) 0.043(6) Uiso 1 1 d . . . . .
 C38 C 0.6580(10) 0.5890(8) -0.0439(10) 0.038(6) Uiso 1 1 d . U . . .
 H38 H 0.694099 0.599865 -0.049247 0.046 Uiso 1 1 calc R . . . .
 C39 C 0.7924(9) 0.5638(7) 0.5017(10) 0.028(5) Uiso 1 1 d . . . . .
 H39 H 0.800239 0.581154 0.536155 0.034 Uiso 1 1 calc R . . . .
 C40 C 0.4714(9) 0.7324(7) 0.1823(10) 0.029(5) Uiso 1 1 d . U . . .
 H40 H 0.478337 0.730236 0.223631 0.035 Uiso 1 1 calc R . . . .
 C41 C 0.1260(9) 0.6640(7) 0.5001(9) 0.029(5) Uiso 1 1 d . . . . .
 H41 H 0.121592 0.681300 0.535363 0.035 Uiso 1 1 calc R . . . .
 C42 C 0.3961(9) 0.7887(7) 0.3012(9) 0.026(5) Uiso 1 1 d . . . . .
 C43 C 0.0216(9) 0.6523(8) 0.4992(10) 0.032(5) Uiso 1 1 d . . . . .
 C44 C 0.5448(9) 0.6767(7) 0.5660(9) 0.027(5) Uiso 1 1 d . U . . .
 H44 H 0.509808 0.683250 0.550125 0.033 Uiso 1 1 calc R . . . .
 C45 C 0.1399(8) 0.6165(7) 0.3932(9) 0.021(4) Uiso 1 1 d . . . . .
 H45 H 0.144178 0.601740 0.356013 0.025 Uiso 1 1 calc R . . . .
 C46 C 0.5687(9) 0.7066(8) 0.6052(10) 0.033(5) Uiso 1 1 d . U . . .
 H46 H 0.550041 0.734177 0.613736 0.040 Uiso 1 1 calc R . . . .
 C47 C 0.6181(9) 0.6991(7) 0.6328(10) 0.030(5) Uiso 1 1 d . U . . .
 C48 C 0.8694(9) 0.7244(8) 0.4217(9) 0.031(5) Uiso 1 1 d . . . . .
 H48A H 0.868900 0.694583 0.402200 0.046 Uiso 1 1 calc GR . . . .
 H48B H 0.904646 0.728970 0.441182 0.046 Uiso 1 1 calc GR . . . .
 H48C H 0.863727 0.748321 0.391968 0.046 Uiso 1 1 calc GR . . . .
 C49 C 0.7217(9) 0.6890(8) 0.1371(10) 0.033(5) Uiso 1 1 d . U . . .
 H49 H 0.701089 0.670415 0.111024 0.040 Uiso 1 1 calc R . . . .
 C50 C 0.0885(9) 0.6218(7) 0.4172(9) 0.030(5) Uiso 1 1 d . . . . .
 H50 H 0.058205 0.609213 0.396805 0.036 Uiso 1 1 calc R . . . .
 C51 C 0.3917(10) 0.8379(8) 0.2752(10) 0.038(6) Uiso 1 1 d . . . . .
 C52 C 0.1787(10) 0.6571(8) 0.4775(10) 0.036(6) Uiso 1 1 d . . . . .
 H52 H 0.209288 0.668904 0.498283 0.043 Uiso 1 1 calc R . . . .
 C53 C 0.6462(10) 0.6593(8) 0.6148(11) 0.041(6) Uiso 1 1 d . U . . .
 H53 H 0.681515 0.654048 0.630582 0.049 Uiso 1 1 calc R . . . .
 C54 C 0.8223(8) 0.7266(7) 0.4694(9) 0.022(5) Uiso 1 1 d . . . . .
 C55 C 0.7773(9) 0.6836(8) 0.1414(10) 0.036(6) Uiso 1 1 d . U . . .
 H55 H 0.794164 0.659830 0.119387 0.043 Uiso 1 1 calc R . . . .
 C56 C 0.5061(10) 0.8197(8) 0.0543(11) 0.038(6) Uiso 1 1 d . U . . .
 C57 C -0.0241(9) 0.6333(7) 0.4604(9) 0.029(5) Uiso 1 1 d . . . . .
 H57A H -0.022324 0.647270 0.420990 0.044 Uiso 1 1 calc GR . . . .
 H57B H -0.059435 0.640040 0.478608 0.044 Uiso 1 1 calc GR . . . .
 H57C H -0.019742 0.600213 0.456641 0.044 Uiso 1 1 calc GR . . . .
 C58 C 0.4411(10) 0.7753(8) 0.3375(10) 0.036(6) Uiso 1 1 d . . . . .
 H58 H 0.469401 0.796291 0.346203 0.043 Uiso 1 1 calc R . . . .
 C59 C 0.5723(9) 0.6357(7) 0.5491(10) 0.030(5) Uiso 1 1 d . U . . .
 C60 C 0.0789(9) 0.6458(7) 0.4719(9) 0.025(5) Uiso 1 1 d . . . . .
 C61 C 0.6662(9) 0.7187(7) 0.4619(9) 0.025(5) Uiso 1 1 d . . . . .
 H61 H 0.636749 0.721601 0.488978 0.031 Uiso 1 1 calc R . . . .
 C62 C 0.8102(10) 0.7117(8) 0.1769(11) 0.038(6) Uiso 1 1 d . U . . .
 C63 C 0.3558(9) 0.7564(7) 0.2901(10) 0.033(5) Uiso 1 1 d . . . . .
 H63 H 0.326398 0.764101 0.264716 0.039 Uiso 1 1 calc R . . . .
 C64 C 0.0927(10) 0.5074(7) 0.3024(10) 0.039(6) Uiso 1 1 d . . . . .
 H64A H 0.123409 0.514821 0.328572 0.059 Uiso 1 1 calc GR . . . .
 H64B H 0.058396 0.511423 0.324014 0.059 Uiso 1 1 calc GR . . . .
 H64C H 0.093275 0.527678 0.267888 0.059 Uiso 1 1 calc GR . . . .
 C65 C 0.4469(11) 0.8628(10) 0.2767(13) 0.062(8) Uiso 1 1 d . . . . .
 H65A H 0.458909 0.866283 0.317931 0.093 Uiso 1 1 calc GR . . . .
 H65B H 0.442941 0.892965 0.258541 0.093 Uiso 1 1 calc GR . . . .
 H65C H 0.474034 0.845157 0.254616 0.093 Uiso 1 1 calc GR . . . .
 C66 C 0.8339(10) 0.6937(8) 0.5220(11) 0.044(6) Uiso 1 1 d . . . . .
 H66A H 0.803562 0.694991 0.550257 0.067 Uiso 1 1 calc GR . . . .
 H66B H 0.867705 0.702783 0.541871 0.067 Uiso 1 1 calc GR . . . .
 H66C H 0.837646 0.662536 0.506944 0.067 Uiso 1 1 calc GR . . . .
 C67 C 0.8851(10) 0.5375(8) 0.5797(10) 0.041(6) Uiso 1 1 d . . . . .
 H67A H 0.884864 0.568485 0.563557 0.062 Uiso 1 1 calc GR . . . .
 H67B H 0.921869 0.530053 0.593750 0.062 Uiso 1 1 calc GR . . . .
 H67C H 0.859318 0.535511 0.612751 0.062 Uiso 1 1 calc GR . . . .
 C68 C 0.8734(10) 0.7057(8) 0.1784(11) 0.043(6) Uiso 1 1 d . U . . .
 C69 C 0.0185(11) 0.6284(9) 0.5630(11) 0.050(7) Uiso 1 1 d . . . . .
 H69A H -0.019363 0.628494 0.577061 0.075 Uiso 1 1 calc GR . . . .
 H69B H 0.041458 0.645047 0.591168 0.075 Uiso 1 1 calc GR . . . .
 H69C H 0.031392 0.596884 0.559857 0.075 Uiso 1 1 calc GR . . . .
 C70 C 0.4809(10) 0.7753(8) 0.0879(10) 0.037(6) Uiso 1 1 d . U . . .
 C71 C 0.8506(10) 0.4590(8) 0.5599(11) 0.044(6) Uiso 1 1 d . . . . .
 H71A H 0.815350 0.463149 0.579724 0.066 Uiso 1 1 calc GR . . . .
 H71B H 0.877846 0.449082 0.588893 0.066 Uiso 1 1 calc GR . . . .
 H71C H 0.846937 0.435847 0.528810 0.066 Uiso 1 1 calc GR . . . .
 C72 C 0.0535(12) 0.4494(10) 0.2302(13) 0.064(8) Uiso 1 1 d . . . . .
 H72A H 0.059585 0.471806 0.198669 0.095 Uiso 1 1 calc GR . . . .
 H72B H 0.016892 0.453702 0.246897 0.095 Uiso 1 1 calc GR . . . .
 H72C H 0.056553 0.418647 0.213851 0.095 Uiso 1 1 calc GR . . . .
 C73 C 0.0113(9) 0.7053(7) 0.5067(10) 0.033(5) Uiso 1 1 d . . . . .
 H73A H 0.014439 0.720317 0.468001 0.050 Uiso 1 1 calc GR . . . .
 H73B H 0.038392 0.718104 0.533955 0.050 Uiso 1 1 calc GR . . . .
 H73C H -0.025389 0.710366 0.522714 0.050 Uiso 1 1 calc GR . . . .
 C74 C 0.6439(11) 0.7339(9) 0.6795(12) 0.047(6) Uiso 1 1 d . U . . .
 C75 C 0.8955(12) 0.7027(9) 0.2458(12) 0.058(7) Uiso 1 1 d . U . . .
 H75A H 0.885666 0.730669 0.267044 0.087 Uiso 1 1 calc GR . . . .
 H75B H 0.935214 0.699277 0.245541 0.087 Uiso 1 1 calc GR . . . .
 H75C H 0.878872 0.676496 0.265630 0.087 Uiso 1 1 calc GR . . . .
 C76 C 0.1868(8) 0.6331(7) 0.4246(9) 0.026(5) Uiso 1 1 d . . . . .
 C77 C 0.6249(10) 0.6272(8) 0.5753(10) 0.039(6) Uiso 1 1 d . U . . .
 H77 H 0.644776 0.600444 0.565891 0.046 Uiso 1 1 calc R . . . .
 C78 C 0.3102(11) 0.6057(9) -0.0665(12) 0.054(7) Uiso 1 1 d . U . . .
 H78 H 0.318295 0.631059 -0.091054 0.065 Uiso 1 1 calc R . . . .
 C79 C 0.6652(11) 0.5522(9) -0.1483(12) 0.047(6) Uiso 1 1 d . U . . .
 C80 C 0.7839(11) 0.7461(9) 0.2097(12) 0.049(7) Uiso 1 1 d . U . . .
 H80 H 0.804685 0.766587 0.233139 0.058 Uiso 1 1 calc R . . . .
 C81 C 0.3696(11) 0.8387(9) 0.2114(11) 0.053(7) Uiso 1 1 d . . . . .
 H81A H 0.387610 0.814882 0.188081 0.080 Uiso 1 1 calc GR . . . .
 H81B H 0.377053 0.868482 0.193530 0.080 Uiso 1 1 calc GR . . . .
 H81C H 0.330213 0.833266 0.211933 0.080 Uiso 1 1 calc GR . . . .
 C82 C 0.2155(11) 0.6038(9) -0.1154(11) 0.047(6) Uiso 1 1 d . U . . .
 C83 C 0.1636(12) 0.5772(11) -0.1151(14) 0.068(8) Uiso 1 1 d . U . . .
 H83A H 0.169889 0.547222 -0.132835 0.102 Uiso 1 1 calc GR . . . .
 H83B H 0.135796 0.593510 -0.138018 0.102 Uiso 1 1 calc GR . . . .
 H83C H 0.150913 0.573422 -0.074131 0.102 Uiso 1 1 calc GR . . . .
 C84 C 0.8259(9) 0.7778(7) 0.4955(9) 0.028(5) Uiso 1 1 d . . . . .
 H84A H 0.819420 0.799726 0.463486 0.042 Uiso 1 1 calc GR . . . .
 H84B H 0.862177 0.782922 0.512439 0.042 Uiso 1 1 calc GR . . . .
 H84C H 0.798193 0.781819 0.526413 0.042 Uiso 1 1 calc GR . . . .
 C85 C 0.2035(13) 0.6556(10) -0.1008(14) 0.071(9) Uiso 1 1 d . U . . .
 H85A H 0.190618 0.658256 -0.059828 0.106 Uiso 1 1 calc GR . . . .
 H85B H 0.175501 0.667119 -0.127895 0.106 Uiso 1 1 calc GR . . . .
 H85C H 0.237040 0.673370 -0.105673 0.106 Uiso 1 1 calc GR . . . .
 C86 C 0.8933(14) 0.6621(11) 0.1480(14) 0.076(9) Uiso 1 1 d . U . . .
 H86A H 0.884920 0.635804 0.173183 0.114 Uiso 1 1 calc GR . . . .
 H86B H 0.932742 0.663906 0.141667 0.114 Uiso 1 1 calc GR . . . .
 H86C H 0.874791 0.658677 0.109721 0.114 Uiso 1 1 calc GR . . . .
 C87 C 0.6571(11) 0.7058(9) 0.7374(12) 0.058(7) Uiso 1 1 d . U . . .
 H87A H 0.628216 0.683404 0.744208 0.087 Uiso 1 1 calc GR . . . .
 H87B H 0.659341 0.726525 0.771340 0.087 Uiso 1 1 calc GR . . . .
 H87C H 0.692095 0.690059 0.732458 0.087 Uiso 1 1 calc GR . . . .
 C88 C 0.2378(13) 0.6042(11) -0.1800(14) 0.075(9) Uiso 1 1 d . U . . .
 H88A H 0.276373 0.613100 -0.179628 0.113 Uiso 1 1 calc GR . . . .
 H88B H 0.216982 0.626055 -0.203757 0.113 Uiso 1 1 calc GR . . . .
 H88C H 0.234229 0.573751 -0.197228 0.113 Uiso 1 1 calc GR . . . .
 C89 C 0.2025(11) 0.7669(10) 0.0198(13) 0.057(8) Uiso 1 1 d . U . . .
 H89A H 0.175718 0.751244 0.044802 0.086 Uiso 1 1 calc GR . . . .
 H89B H 0.202104 0.753560 -0.020040 0.086 Uiso 1 1 calc GR . . . .
 H89C H 0.193376 0.799279 0.017370 0.086 Uiso 1 1 calc GR . . . .
 C90 C 0.9013(13) 0.7505(10) 0.1465(14) 0.072(9) Uiso 1 1 d . U . . .
 H90A H 0.872661 0.769409 0.128761 0.107 Uiso 1 1 calc GR . . . .
 H90B H 0.926656 0.740513 0.115593 0.107 Uiso 1 1 calc GR . . . .
 H90C H 0.921115 0.768355 0.176295 0.107 Uiso 1 1 calc GR . . . .
 C91 C 0.7248(13) 0.5564(11) -0.1399(14) 0.076(9) Uiso 1 1 d . U . . .
 H91A H 0.738272 0.582532 -0.162687 0.114 Uiso 1 1 calc GR . . . .
 H91B H 0.742754 0.528605 -0.153853 0.114 Uiso 1 1 calc GR . . . .
 H91C H 0.732828 0.560962 -0.097787 0.114 Uiso 1 1 calc GR . . . .
 C92 C 0.5231(14) 0.8581(11) 0.0936(15) 0.079(10) Uiso 1 1 d . U . . .
 H92A H 0.493624 0.865198 0.121413 0.119 Uiso 1 1 calc GR . . . .
 H92B H 0.531133 0.884978 0.069359 0.119 Uiso 1 1 calc GR . . . .
 H92C H 0.555851 0.849317 0.115795 0.119 Uiso 1 1 calc GR . . . .
 C93 C 0.0838(11) 0.4267(9) 0.3373(12) 0.054(7) Uiso 1 1 d . . . . .
 H93A H 0.085837 0.394329 0.327054 0.080 Uiso 1 1 calc GR . . . .
 H93B H 0.046800 0.434002 0.350814 0.080 Uiso 1 1 calc GR . . . .
 H93C H 0.109898 0.433430 0.368980 0.080 Uiso 1 1 calc GR . . . .
 C94 C 0.6456(13) 0.5928(10) -0.1917(14) 0.071(9) Uiso 1 1 d . U . . .
 H94A H 0.607684 0.600765 -0.182797 0.106 Uiso 1 1 calc GR . . . .
 H94B H 0.648479 0.582806 -0.233016 0.106 Uiso 1 1 calc GR . . . .
 H94C H 0.668911 0.619534 -0.185540 0.106 Uiso 1 1 calc GR . . . .
 C95 C 0.3515(13) 0.8626(11) 0.3121(14) 0.075(9) Uiso 1 1 d . . . . .
 H95A H 0.318189 0.844348 0.315662 0.112 Uiso 1 1 calc GR . . . .
 H95B H 0.342806 0.891841 0.293465 0.112 Uiso 1 1 calc GR . . . .
 H95C H 0.366846 0.867934 0.351634 0.112 Uiso 1 1 calc GR . . . .
 C96 C 0.6491(14) 0.5070(11) -0.1712(15) 0.078(10) Uiso 1 1 d . U . . .
 H96A H 0.664411 0.483154 -0.145732 0.117 Uiso 1 1 calc GR . . . .
 H96B H 0.662878 0.503247 -0.211676 0.117 Uiso 1 1 calc GR . . . .
 H96C H 0.609186 0.504529 -0.171350 0.117 Uiso 1 1 calc GR . . . .
 C97 C 0.6079(12) 0.7708(10) 0.6937(13) 0.064(8) Uiso 1 1 d . U . . .
 H97A H 0.600255 0.788478 0.657744 0.096 Uiso 1 1 calc GR . . . .
 H97B H 0.625097 0.790514 0.723319 0.096 Uiso 1 1 calc GR . . . .
 H97C H 0.573692 0.758629 0.709615 0.096 Uiso 1 1 calc GR . . . .
 C98 C 0.5567(14) 0.8035(12) 0.0221(16) 0.086(11) Uiso 1 1 d . U . . .
 H98A H 0.588300 0.806054 0.048472 0.129 Uiso 1 1 calc GR . . . .
 H98B H 0.562565 0.822332 -0.013205 0.129 Uiso 1 1 calc GR . . . .
 H98C H 0.551885 0.771680 0.010207 0.129 Uiso 1 1 calc GR . . . .
 C99 C 0.4695(19) 0.8337(15) 0.0044(19) 0.127(16) Uiso 1 1 d . U . . .
 H99A H 0.468446 0.809387 -0.025401 0.190 Uiso 1 1 calc GR . . . .
 H99B H 0.483585 0.861621 -0.013751 0.190 Uiso 1 1 calc GR . . . .
 H99C H 0.432678 0.839104 0.019607 0.190 Uiso 1 1 calc GR . . . .
 C100 C 0.4926(9) 0.7703(8) 0.1490(10) 0.033(5) Uiso 1 1 d . U . . .
 H100 H 0.514666 0.792347 0.168265 0.040 Uiso 1 1 calc R . . . .
 C101 C 0.6980(15) 0.7550(13) 0.6551(17) 0.097(12) Uiso 1 1 d . U . . .
 H10A H 0.724964 0.730853 0.649180 0.145 Uiso 1 1 calc GR . . . .
 H10B H 0.712100 0.777239 0.683674 0.145 Uiso 1 1 calc GR . . . .
 H10C H 0.690716 0.770224 0.617247 0.145 Uiso 1 1 calc GR . . . .
 C102 C 0.5529(4) 0.4476(3) 0.6469(4) 0.032(5) Uiso 1 1 d . U . . .
 H102 H 0.534268 0.464384 0.676624 0.039 Uiso 1 1 calc R . . . .
 C103 C 0.5466(6) 0.3779(4) 0.7155(4) 0.059(7) Uiso 1 1 d G U . . .
 C104 C 0.6115(5) 0.3980(4) 0.5607(4) 0.032(5) Uiso 1 1 d G U . . .
 H104 H 0.630081 0.381223 0.530891 0.039 Uiso 1 1 calc R . . . .
 C105 C 0.5954(5) 0.3767(3) 0.6124(5) 0.032(5) Uiso 1 1 d G U . . .
 H105 H 0.604476 0.345633 0.618371 0.038 Uiso 1 1 calc R . . . .
 C106 C 0.5676(5) 0.4695(3) 0.5941(5) 0.026(5) Uiso 1 1 d G U . . .
 H106 H 0.555950 0.499812 0.586540 0.032 Uiso 1 1 calc R . . . .
 C107 C 0.5623(8) 0.3267(4) 0.7163(7) 0.16(2) Uiso 1 1 d G U . . .
 H10D H 0.562751 0.314930 0.675665 0.237 Uiso 1 1 calc GR . . . .
 H10E H 0.535473 0.309721 0.739781 0.237 Uiso 1 1 calc GR . . . .
 H10F H 0.598532 0.323093 0.734061 0.237 Uiso 1 1 calc GR . . . .
 C108 C 0.5652(4) 0.4006(3) 0.6574(4) 0.049(7) Uiso 1 1 d G U . . .
 C109 C 0.5751(8) 0.3991(6) 0.7750(4) 0.137(17) Uiso 1 1 d G U . . .
 H10G H 0.566557 0.379758 0.809146 0.206 Uiso 1 1 calc GR . . . .
 H10H H 0.561199 0.429876 0.781935 0.206 Uiso 1 1 calc GR . . . .
 H10I H 0.614766 0.400256 0.769442 0.206 Uiso 1 1 calc GR . . . .
 C110 C 0.4821(6) 0.3802(6) 0.7208(6) 0.078(9) Uiso 1 1 d G U . . .
 H11A H 0.465588 0.368225 0.684437 0.118 Uiso 1 1 calc GR . . . .
 H11B H 0.470708 0.411865 0.726553 0.118 Uiso 1 1 calc GR . . . .
 H11C H 0.470154 0.361871 0.754746 0.118 Uiso 1 1 calc GR . . . .
 C111 C 0.6004(5) 0.4456(4) 0.5518(4) 0.016(4) Uiso 1 1 d G U . . .
 C112 C 0.2588(6) 0.6743(4) 0.0595(5) 0.054(7) Uiso 1 1 d . U . . .
 H112 H 0.261081 0.672082 0.017571 0.065 Uiso 1 1 calc R . . . .
 C113 C 0.2599(7) 0.7613(4) 0.0471(6) 0.056(7) Uiso 1 1 d G U . . .
 C114 C 0.2557(6) 0.6815(4) 0.1843(4) 0.046(6) Uiso 1 1 d G U . . .
 H114 H 0.253284 0.683742 0.226190 0.056 Uiso 1 1 calc R . . . .
 C115 C 0.2570(6) 0.7205(4) 0.1502(5) 0.047(6) Uiso 1 1 d G U . . .
 H115 H 0.256928 0.749365 0.169231 0.056 Uiso 1 1 calc R . . . .
 C116 C 0.2560(7) 0.6343(3) 0.0931(6) 0.062(8) Uiso 1 1 d G U . . .
 H116 H 0.252859 0.605556 0.074248 0.075 Uiso 1 1 calc R . . . .
 C117 C 0.2568(10) 0.8052(3) 0.0854(9) 0.19(2) Uiso 1 1 d G U . . .
 H11D H 0.239873 0.829664 0.062323 0.279 Uiso 1 1 calc GR . . . .
 H11E H 0.293695 0.814378 0.097193 0.279 Uiso 1 1 calc GR . . . .
 H11F H 0.234921 0.799229 0.120938 0.279 Uiso 1 1 calc GR . . . .
 C118 C 0.2584(4) 0.7185(3) 0.0865(5) 0.035(5) Uiso 1 1 d G U . . .
 C119 C 0.3161(9) 0.7668(6) 0.0087(8) 0.147(19) Uiso 1 1 d G U . . .
 H11G H 0.344621 0.779991 0.033924 0.221 Uiso 1 1 calc GR . . . .
 H11H H 0.309486 0.786931 -0.025200 0.221 Uiso 1 1 calc GR . . . .
 H11I H 0.327898 0.736897 -0.005506 0.221 Uiso 1 1 calc GR . . . .
 C120 C 0.2579(6) 0.6375(4) 0.1565(6) 0.032(5) Uiso 1 1 d G U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Au1 2.9218(14) 2_665 ?
 Au1 Au2 2.9376(10) 2_665 ?
 Au1 Au2 2.9582(10) . ?
 Au1 Au3 2.7498(10) 2_665 ?
 Au1 Au3 2.7429(10) . ?
 Au1 Au5 2.7650(10) 2_665 ?
 Au1 Au7 3.2871(11) 2_665 ?
 Au1 Au8 3.0291(11) 2_665 ?
 Au1 Au9 3.2977(11) 2_665 ?
 Au1 Au11 3.0439(12) 2_665 ?
 Au1 Au12 2.8044(10) . ?
 Au1 Au18 2.7257(13) 2_665 ?
 Au2 Au2 2.9138(14) 2_665 ?
 Au2 Au4 2.7639(10) . ?
 Au2 Au4 2.7393(10) 2_665 ?
 Au2 Au5 3.0627(12) 2_665 ?
 Au2 Au8 2.7983(10) . ?
 Au2 Au10 3.2070(11) . ?
 Au2 Au11 2.8072(11) 2_665 ?
 Au2 Au12 3.0378(11) 2_665 ?
 Au2 Au16 2.7268(12) . ?
 Au2 Ag16 2.7268(12) . ?
 Au3 Au3 2.7591(15) 2_665 ?
 Au3 Au7 3.1017(12) . ?
 Au3 Au8 3.0205(11) . ?
 Au3 Au9 2.9926(11) 2_665 ?
 Au3 Au11 2.9628(11) 2_665 ?
 Au3 S3 2.382(5) . ?
 Au4 Au4 2.7758(15) 2_665 ?
 Au4 Au5 3.0410(11) 2_665 ?
 Au4 Au6 3.1537(12) 2_665 ?
 Au4 Au10 3.0900(12) . ?
 Au4 Au12 2.9827(11) . ?
 Au4 S9 2.394(5) . ?
 Au5 Au10 3.3102(11) 2_665 ?
 Au5 Au11 2.8800(11) . ?
 Au5 Au12 2.7018(11) 2_665 ?
 Au5 Au18 2.7746(13) . ?
 Au5 Ag18 2.7746(13) . ?
 Au5 S4 2.370(5) 2_665 ?
 Au6 Au16 2.9498(13) . ?
 Au6 Ag16 2.9498(13) . ?
 Au6 S5 2.309(5) . ?
 Au6 S13 2.300(5) . ?
 Au7 Au8 3.3065(12) . ?
 Au7 Au18 2.8685(13) . ?
 Au7 Ag18 2.8685(13) . ?
 Au7 S1 2.306(5) . ?
 Au7 S6 2.307(5) . ?
 Au8 Au11 2.7180(11) 2_665 ?
 Au8 Au12 2.8800(11) 2_665 ?
 Au8 Au16 2.7476(12) . ?
 Au8 Ag16 2.7476(12) . ?
 Au8 S6 2.376(5) . ?
 Au9 Au11 3.3773(11) . ?
 Au9 Au18 3.0051(13) . ?
 Au9 Ag18 3.0051(13) . ?
 Au9 S1 2.303(5) . ?
 Au9 S2 2.311(5) . ?
 Au10 Au16 2.8478(12) . ?
 Au10 Ag16 2.8478(12) . ?
 Au10 S4 2.316(5) . ?
 Au10 S5 2.311(5) . ?
 Au11 Au16 2.7661(12) 2_665 ?
 Au11 S2 2.394(5) . ?
 Au12 Au18 2.7746(13) 2_665 ?
 Au12 S13 2.389(5) 2_665 ?
 Au13 Au18 3.0234(13) . ?
 Au13 Ag18 3.0234(13) . ?
 Au13 S8 2.291(5) . ?
 Au13 S11 2.307(5) . ?
 Au14 S3 2.300(5) . ?
 Au14 S12 2.314(6) . ?
 Au15 Au16 3.0115(13) . ?
 Au15 S10 2.297(6) . ?
 Au15 S12 2.321(6) . ?
 Au16 S10 2.425(5) . ?
 Au17 S8 2.327(5) 2_665 ?
 Au17 S9 2.311(5) . ?
 Au18 S11 2.451(5) . ?
 Ag14 S3 2.300(5) . ?
 Ag14 S12 2.314(6) . ?
 Ag15 Ag16 3.0115(13) . ?
 Ag15 S10 2.297(6) . ?
 Ag15 S12 2.321(6) . ?
 Ag16 S10 2.425(5) . ?
 Ag17 S8 2.327(5) 2_665 ?
 Ag17 S9 2.311(5) . ?
 Ag18 S11 2.451(5) . ?
 S1 C36 1.79(2) . ?
 S2 C1 1.785(18) . ?
 S3 C2 1.816(19) . ?
 S4 C34 1.79(2) . ?
 S5 C59 1.79(2) . ?
 S6 C28 1.77(2) . ?
 S8 C76 1.80(2) . ?
 S9 C111 1.805(9) . ?
 S10 C13 1.777(19) . ?
 S11 C120 1.818(11) . ?
 S12 C27 1.81(2) . ?
 S13 C6 1.77(2) . ?
 C1 C4 1.39(3) . ?
 C1 C8 1.34(3) . ?
 C2 C9 1.33(3) . ?
 C2 C26 1.42(3) . ?
 C3 C32 1.49(3) . ?
 C3 C70 1.32(3) . ?
 C4 C23 1.42(3) . ?
 C5 C10 1.39(3) . ?
 C5 C19 1.54(3) . ?
 C5 C39 1.42(3) . ?
 C6 C18 1.35(3) . ?
 C6 C30 1.38(3) . ?
 C7 C21 1.39(3) . ?
 C7 C38 1.34(3) . ?
 C7 C79 1.59(3) . ?
 C8 C22 1.38(3) . ?
 C9 C38 1.45(3) . ?
 C10 C15 1.41(3) . ?
 C11 C25 1.39(3) . ?
 C11 C36 1.34(3) . ?
 C12 C34 1.41(3) . ?
 C12 C39 1.34(3) . ?
 C13 C29 1.37(3) . ?
 C13 C61 1.43(3) . ?
 C14 C17 1.35(3) . ?
 C14 C20 1.35(3) . ?
 C14 C54 1.52(3) . ?
 C15 C34 1.29(3) . ?
 C16 C22 1.41(3) . ?
 C16 C23 1.37(3) . ?
 C16 C37 1.50(3) . ?
 C17 C61 1.34(3) . ?
 C18 C58 1.41(3) . ?
 C19 C24 1.52(3) . ?
 C19 C67 1.48(3) . ?
 C19 C71 1.51(3) . ?
 C20 C29 1.37(3) . ?
 C21 C26 1.39(3) . ?
 C25 C31 1.42(3) . ?
 C27 C33 1.32(3) . ?
 C27 C49 1.41(3) . ?
 C28 C32 1.44(3) . ?
 C28 C40 1.36(3) . ?
 C30 C63 1.38(3) . ?
 C31 C78 1.32(3) . ?
 C31 C82 1.51(3) . ?
 C33 C80 1.40(3) . ?
 C35 C36 1.41(3) . ?
 C35 C78 1.36(3) . ?
 C37 C64 1.55(3) . ?
 C37 C72 1.56(4) . ?
 C37 C93 1.54(3) . ?
 C40 C100 1.41(3) . ?
 C41 C52 1.38(3) . ?
 C41 C60 1.39(3) . ?
 C42 C51 1.53(3) . ?
 C42 C58 1.40(3) . ?
 C42 C63 1.36(3) . ?
 C43 C57 1.50(3) . ?
 C43 C60 1.52(3) . ?
 C43 C69 1.57(3) . ?
 C43 C73 1.55(3) . ?
 C44 C46 1.35(3) . ?
 C44 C59 1.40(3) . ?
 C45 C50 1.35(3) . ?
 C45 C76 1.41(3) . ?
 C46 C47 1.35(3) . ?
 C47 C53 1.39(3) . ?
 C47 C74 1.56(3) . ?
 C48 C54 1.55(3) . ?
 C49 C55 1.35(3) . ?
 C50 C60 1.41(3) . ?
 C51 C65 1.51(3) . ?
 C51 C81 1.51(3) . ?
 C51 C95 1.45(4) . ?
 C52 C76 1.37(3) . ?
 C53 C77 1.37(3) . ?
 C54 C66 1.53(3) . ?
 C54 C84 1.58(3) . ?
 C55 C62 1.38(3) . ?
 C56 C70 1.60(3) . ?
 C56 C92 1.46(4) . ?
 C56 C98 1.48(4) . ?
 C56 C99 1.47(5) . ?
 C59 C77 1.41(3) . ?
 C62 C68 1.53(3) . ?
 C62 C80 1.38(3) . ?
 C68 C75 1.58(3) . ?
 C68 C86 1.50(4) . ?
 C68 C90 1.62(4) . ?
 C70 C100 1.39(3) . ?
 C74 C87 1.55(4) . ?
 C74 C97 1.41(4) . ?
 C74 C101 1.53(4) . ?
 C79 C91 1.45(4) . ?
 C79 C94 1.58(4) . ?
 C79 C96 1.45(4) . ?
 C82 C83 1.46(4) . ?
 C82 C85 1.55(4) . ?
 C82 C88 1.52(4) . ?
 C89 C113 1.51(3) . ?
 C102 C106 1.3711 . ?
 C102 C108 1.4034 . ?
 C103 C107 1.5218 . ?
 C103 C108 1.5084 . ?
 C103 C109 1.6009 . ?
 C103 C110 1.5558 . ?
 C104 C105 1.3532 . ?
 C104 C111 1.4090 . ?
 C105 C108 1.4096 . ?
 C106 C111 1.4035 . ?
 C112 C116 1.3712 . ?
 C112 C118 1.4042 . ?
 C113 C117 1.5216 . ?
 C113 C118 1.5093 . ?
 C113 C119 1.6006 . ?
 C114 C115 1.3527 . ?
 C114 C120 1.4087 . ?
 C115 C118 1.4094 . ?
 C116 C120 1.4039 . ?

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
 Au1 Au1 Au2 60.65(2) 2_665 2_665 ?
 Au1 Au1 Au2 59.94(2) 2_665 . ?
 Au1 Au1 Au7 118.82(3) 2_665 2_665 ?
 Au1 Au1 Au8 88.86(3) 2_665 2_665 ?
 Au1 Au1 Au9 116.49(3) 2_665 2_665 ?
 Au1 Au1 Au11 87.30(3) 2_665 2_665 ?
 Au2 Au1 Au2 59.23(3) 2_665 . ?
 Au2 Au1 Au7 177.98(3) . 2_665 ?
 Au2 Au1 Au7 118.86(3) 2_665 2_665 ?
 Au2 Au1 Au8 55.91(2) 2_665 2_665 ?
 Au2 Au1 Au8 115.13(3) . 2_665 ?
 Au2 Au1 Au9 177.14(3) 2_665 2_665 ?
 Au2 Au1 Au9 119.85(3) . 2_665 ?
 Au2 Au1 Au11 55.75(2) . 2_665 ?
 Au2 Au1 Au11 114.98(3) 2_665 2_665 ?
 Au3 Au1 Au1 57.98(2) . 2_665 ?
 Au3 Au1 Au1 57.75(2) 2_665 2_665 ?
 Au3 Au1 Au2 88.72(3) 2_665 2_665 ?
 Au3 Au1 Au2 118.60(3) . 2_665 ?
 Au3 Au1 Au2 88.43(3) . . ?
 Au3 Au1 Au2 117.67(3) 2_665 . ?
 Au3 Au1 Au3 60.31(3) . 2_665 ?
 Au3 Au1 Au5 177.69(4) 2_665 2_665 ?
 Au3 Au1 Au5 120.04(3) . 2_665 ?
 Au3 Au1 Au7 92.12(3) . 2_665 ?
 Au3 Au1 Au7 61.06(3) 2_665 2_665 ?
 Au3 Au1 Au8 62.80(3) 2_665 2_665 ?
 Au3 Au1 Au8 122.99(3) . 2_665 ?
 Au3 Au1 Au9 58.54(3) . 2_665 ?
 Au3 Au1 Au9 89.49(3) 2_665 2_665 ?
 Au3 Au1 Au11 61.33(3) . 2_665 ?
 Au3 Au1 Au11 121.41(3) 2_665 2_665 ?
 Au3 Au1 Au12 121.53(3) 2_665 . ?
 Au3 Au1 Au12 177.33(4) . . ?
 Au5 Au1 Au1 124.51(3) 2_665 2_665 ?
 Au5 Au1 Au2 92.95(3) 2_665 2_665 ?
 Au5 Au1 Au2 64.60(3) 2_665 . ?
 Au5 Au1 Au7 116.67(3) 2_665 2_665 ?
 Au5 Au1 Au8 116.95(3) 2_665 2_665 ?
 Au5 Au1 Au9 88.90(3) 2_665 2_665 ?
 Au5 Au1 Au11 59.21(2) 2_665 2_665 ?
 Au5 Au1 Au12 58.03(3) 2_665 . ?
 Au7 Au1 Au9 62.02(2) 2_665 2_665 ?
 Au8 Au1 Au7 62.98(3) 2_665 2_665 ?
 Au8 Au1 Au9 124.98(3) 2_665 2_665 ?
 Au8 Au1 Au11 170.74(3) 2_665 2_665 ?
 Au11 Au1 Au7 126.16(3) 2_665 2_665 ?
 Au11 Au1 Au9 64.21(2) 2_665 2_665 ?
 Au12 Au1 Au1 124.48(3) . 2_665 ?
 Au12 Au1 Au2 63.83(3) . 2_665 ?
 Au12 Au1 Au2 92.14(3) . . ?
 Au12 Au1 Au7 87.40(3) . 2_665 ?
 Au12 Au1 Au8 59.02(3) . 2_665 ?
 Au12 Au1 Au9 119.03(3) . 2_665 ?
 Au12 Au1 Au11 116.98(3) . 2_665 ?
 Au18 Au1 Au1 173.95(3) 2_665 2_665 ?
 Au18 Au1 Au2 125.29(4) 2_665 . ?
 Au18 Au1 Au2 123.90(4) 2_665 2_665 ?
 Au18 Au1 Au3 117.01(4) 2_665 2_665 ?
 Au18 Au1 Au3 117.42(4) 2_665 . ?
 Au18 Au1 Au5 60.70(3) 2_665 2_665 ?
 Au18 Au1 Au7 56.06(3) 2_665 2_665 ?
 Au18 Au1 Au8 91.05(3) 2_665 2_665 ?
 Au18 Au1 Au9 58.94(3) 2_665 2_665 ?
 Au18 Au1 Au11 93.66(3) 2_665 2_665 ?
 Au18 Au1 Au12 60.21(3) 2_665 . ?
 Au1 Au2 Au1 59.41(3) 2_665 . ?
 Au1 Au2 Au5 114.03(3) 2_665 2_665 ?
 Au1 Au2 Au5 54.64(2) . 2_665 ?
 Au1 Au2 Au10 177.53(3) 2_665 . ?
 Au1 Au2 Au10 118.32(3) . . ?
 Au1 Au2 Au12 115.36(3) . 2_665 ?
 Au1 Au2 Au12 55.95(2) 2_665 2_665 ?
 Au2 Au2 Au1 60.74(2) 2_665 2_665 ?
 Au2 Au2 Au1 60.03(2) 2_665 . ?
 Au2 Au2 Au5 87.56(3) 2_665 2_665 ?
 Au2 Au2 Au10 119.42(3) 2_665 . ?
 Au2 Au2 Au12 88.44(3) 2_665 2_665 ?
 Au4 Au2 Au1 89.05(3) 2_665 2_665 ?
 Au4 Au2 Au1 88.16(3) . . ?
 Au4 Au2 Au1 118.34(3) . 2_665 ?
 Au4 Au2 Au1 118.45(3) 2_665 . ?
 Au4 Au2 Au2 58.44(2) 2_665 2_665 ?
 Au4 Au2 Au2 57.62(2) . 2_665 ?
 Au4 Au2 Au4 60.58(3) 2_665 . ?
 Au4 Au2 Au5 123.05(3) 2_665 2_665 ?
 Au4 Au2 Au5 62.67(3) . 2_665 ?
 Au4 Au2 Au8 177.92(4) . . ?
 Au4 Au2 Au8 120.49(3) 2_665 . ?
 Au4 Au2 Au10 93.05(3) 2_665 . ?
 Au4 Au2 Au10 61.81(3) . . ?
 Au4 Au2 Au11 177.74(4) 2_665 2_665 ?
 Au4 Au2 Au11 120.86(3) . 2_665 ?
 Au4 Au2 Au12 122.29(3) . 2_665 ?
 Au4 Au2 Au12 61.91(3) 2_665 2_665 ?
 Au5 Au2 Au10 63.69(3) 2_665 . ?
 Au8 Au2 Au1 63.70(3) . 2_665 ?
 Au8 Au2 Au1 92.69(3) . . ?
 Au8 Au2 Au2 124.43(3) . 2_665 ?
 Au8 Au2 Au5 116.39(3) . 2_665 ?
 Au8 Au2 Au10 116.14(3) . . ?
 Au8 Au2 Au11 58.01(3) . 2_665 ?
 Au8 Au2 Au12 58.97(2) . 2_665 ?
 Au11 Au2 Au1 91.57(3) 2_665 2_665 ?
 Au11 Au2 Au1 63.67(3) 2_665 . ?
 Au11 Au2 Au2 123.70(3) 2_665 2_665 ?
 Au11 Au2 Au5 58.57(3) 2_665 2_665 ?
 Au11 Au2 Au10 86.38(3) 2_665 . ?
 Au11 Au2 Au12 116.77(3) 2_665 2_665 ?
 Au12 Au2 Au5 169.78(3) 2_665 2_665 ?
 Au12 Au2 Au10 126.29(3) 2_665 . ?
 Au16 Au2 Au1 123.30(3) . 2_665 ?
 Au16 Au2 Au1 123.57(3) . . ?
 Au16 Au2 Au2 175.29(2) . 2_665 ?
 Au16 Au2 Au4 117.95(4) . 2_665 ?
 Au16 Au2 Au4 118.35(4) . . ?
 Au16 Au2 Au5 92.50(3) . 2_665 ?
 Au16 Au2 Au8 59.63(3) . . ?
 Au16 Au2 Au10 56.67(3) . . ?
 Au16 Au2 Au11 59.96(3) . 2_665 ?
 Au16 Au2 Au12 92.25(3) . 2_665 ?
 Ag16 Au2 Au1 123.57(3) . . ?
 Ag16 Au2 Au4 118.35(4) . . ?
 Ag16 Au2 Au8 59.63(3) . . ?
 Ag16 Au2 Au10 56.67(3) . . ?
 Au1 Au3 Au1 64.27(3) . 2_665 ?
 Au1 Au3 Au3 59.97(3) . 2_665 ?
 Au1 Au3 Au3 59.72(2) 2_665 2_665 ?
 Au1 Au3 Au7 132.32(3) . . ?
 Au1 Au3 Au7 68.05(3) 2_665 . ?
 Au1 Au3 Au8 63.12(3) 2_665 . ?
 Au1 Au3 Au8 92.46(3) . . ?
 Au1 Au3 Au9 70.04(3) . 2_665 ?
 Au1 Au3 Au9 134.27(3) 2_665 2_665 ?
 Au1 Au3 Au11 64.35(3) . 2_665 ?
 Au1 Au3 Au11 92.19(3) 2_665 2_665 ?
 Au3 Au3 Au7 95.91(4) 2_665 . ?
 Au3 Au3 Au8 122.73(3) 2_665 . ?
 Au3 Au3 Au9 95.94(4) 2_665 2_665 ?
 Au3 Au3 Au11 124.08(3) 2_665 2_665 ?
 Au8 Au3 Au7 65.36(3) . . ?
 Au9 Au3 Au7 157.60(3) 2_665 . ?
 Au9 Au3 Au8 122.13(3) 2_665 . ?
 Au11 Au3 Au7 118.39(3) 2_665 . ?
 Au11 Au3 Au8 54.03(3) 2_665 . ?
 Au11 Au3 Au9 69.09(3) 2_665 2_665 ?
 S3 Au3 Au1 153.10(12) . . ?
 S3 Au3 Au1 138.15(12) . 2_665 ?
 S3 Au3 Au3 138.37(12) . 2_665 ?
 S3 Au3 Au7 72.11(12) . . ?
 S3 Au3 Au8 89.11(12) . . ?
 S3 Au3 Au9 86.45(12) . 2_665 ?
 S3 Au3 Au11 95.66(12) . 2_665 ?
 Au2 Au4 Au2 63.94(3) 2_665 . ?
 Au2 Au4 Au4 59.27(2) . 2_665 ?
 Au2 Au4 Au4 60.15(3) 2_665 2_665 ?
 Au2 Au4 Au5 63.48(3) . 2_665 ?
 Au2 Au4 Au5 91.24(3) 2_665 2_665 ?
 Au2 Au4 Au6 69.22(3) 2_665 2_665 ?
 Au2 Au4 Au6 133.13(3) . 2_665 ?
 Au2 Au4 Au10 130.09(3) 2_665 . ?
 Au2 Au4 Au10 66.17(3) . . ?
 Au2 Au4 Au12 63.97(3) 2_665 . ?
 Au2 Au4 Au12 92.44(3) . . ?
 Au4 Au4 Au5 122.55(3) 2_665 2_665 ?
 Au4 Au4 Au6 96.24(4) 2_665 2_665 ?
 Au4 Au4 Au10 94.91(4) 2_665 . ?
 Au4 Au4 Au12 123.91(3) 2_665 . ?
 Au5 Au4 Au6 120.15(3) 2_665 2_665 ?
 Au5 Au4 Au10 65.35(2) 2_665 . ?
 Au10 Au4 Au6 160.69(3) . 2_665 ?
 Au12 Au4 Au5 53.29(2) . 2_665 ?
 Au12 Au4 Au6 67.63(3) . 2_665 ?
 Au12 Au4 Au10 117.92(3) . . ?
 S9 Au4 Au2 155.54(12) . 2_665 ?
 S9 Au4 Au2 137.15(12) . . ?
 S9 Au4 Au4 136.18(12) . 2_665 ?
 S9 Au4 Au5 90.60(12) . 2_665 ?
 S9 Au4 Au6 88.89(12) . 2_665 ?
 S9 Au4 Au10 72.20(12) . . ?
 S9 Au4 Au12 98.30(12) . . ?
 Au1 Au5 Au2 60.76(3) 2_665 2_665 ?
 Au1 Au5 Au4 86.50(3) 2_665 2_665 ?
 Au1 Au5 Au10 121.03(3) 2_665 2_665 ?
 Au1 Au5 Au11 65.23(3) 2_665 . ?
 Au1 Au5 Au18 58.95(3) 2_665 . ?
 Au1 Au5 Ag18 58.95(3) 2_665 . ?
 Au2 Au5 Au10 60.28(2) 2_665 2_665 ?
 Au4 Au5 Au2 53.85(2) 2_665 2_665 ?
 Au4 Au5 Au10 58.04(2) 2_665 2_665 ?
 Au11 Au5 Au2 56.28(2) . 2_665 ?
 Au11 Au5 Au4 109.82(3) . 2_665 ?
 Au11 Au5 Au10 83.31(3) . 2_665 ?
 Au12 Au5 Au1 61.71(3) 2_665 2_665 ?
 Au12 Au5 Au2 91.93(3) 2_665 2_665 ?
 Au12 Au5 Au4 62.25(3) 2_665 2_665 ?
 Au12 Au5 Au10 119.53(3) 2_665 2_665 ?
 Au12 Au5 Au11 126.62(4) 2_665 . ?
 Au12 Au5 Au18 60.86(3) 2_665 . ?
 Au12 Au5 Ag18 60.86(3) 2_665 . ?
 Au18 Au5 Au2 119.69(4) . 2_665 ?
 Au18 Au5 Au4 122.32(4) . 2_665 ?
 Au18 Au5 Au10 179.58(4) . 2_665 ?
 Au18 Au5 Au11 96.33(4) . . ?
 Ag18 Au5 Au11 96.33(4) . . ?
 S4 Au5 Au1 145.02(12) 2_665 2_665 ?
 S4 Au5 Au2 95.51(12) 2_665 2_665 ?
 S4 Au5 Au4 100.03(12) 2_665 2_665 ?
 S4 Au5 Au10 44.39(12) 2_665 2_665 ?
 S4 Au5 Au11 80.37(12) 2_665 . ?
 S4 Au5 Au12 150.50(12) 2_665 2_665 ?
 S4 Au5 Au18 135.35(12) 2_665 . ?
 S4 Au5 Ag18 135.35(12) 2_665 . ?
 Au4 Au6 Au2 49.57(2) 2_665 . ?
 Au16 Au6 Au2 50.65(3) . . ?
 Au16 Au6 Au4 100.20(3) . 2_665 ?
 Ag16 Au6 Au2 50.65(3) . . ?
 S5 Au6 Au2 89.89(12) . . ?
 S5 Au6 Au4 84.07(12) . 2_665 ?
 S5 Au6 Au16 94.20(13) . . ?
 S5 Au6 Ag16 94.20(13) . . ?
 S13 Au6 Au2 95.03(12) . . ?
 S13 Au6 Au4 90.25(12) . 2_665 ?
 S13 Au6 Au16 97.94(13) . . ?
 S13 Au6 Ag16 97.94(13) . . ?
 S13 Au6 S5 167.34(17) . . ?
 Au1 Au7 Au8 54.70(2) 2_665 . ?
 Au3 Au7 Au1 50.89(2) . 2_665 ?
 Au3 Au7 Au8 56.13(2) . . ?
 Au18 Au7 Au1 52.02(3) . 2_665 ?
 Au18 Au7 Au3 102.83(3) . . ?
 Au18 Au7 Au8 83.17(3) . . ?
 Ag18 Au7 Au3 102.83(3) . . ?
 Ag18 Au7 Au8 83.17(3) . . ?
 S1 Au7 Au1 92.19(12) . 2_665 ?
 S1 Au7 Au3 82.28(13) . . ?
 S1 Au7 Au8 137.04(13) . . ?
 S1 Au7 Au18 97.58(12) . . ?
 S1 Au7 Ag18 97.58(12) . . ?
 S1 Au7 S6 176.10(17) . . ?
 S6 Au7 Au1 91.69(12) . 2_665 ?
 S6 Au7 Au3 99.93(12) . . ?
 S6 Au7 Au8 45.95(12) . . ?
 S6 Au7 Au18 85.10(13) . . ?
 S6 Au7 Ag18 85.10(13) . . ?
 Au1 Au8 Au7 62.33(2) 2_665 . ?
 Au2 Au8 Au1 60.39(3) . 2_665 ?
 Au2 Au8 Au3 86.19(3) . . ?
 Au2 Au8 Au7 122.69(3) . . ?
 Au2 Au8 Au12 64.67(3) . 2_665 ?
 Au3 Au8 Au1 54.07(2) . 2_665 ?
 Au3 Au8 Au7 58.50(2) . . ?
 Au11 Au8 Au1 91.39(3) 2_665 2_665 ?
 Au11 Au8 Au2 61.16(3) 2_665 . ?
 Au11 Au8 Au3 61.90(3) 2_665 . ?
 Au11 Au8 Au7 119.38(3) 2_665 . ?
 Au11 Au8 Au12 125.58(4) 2_665 2_665 ?
 Au11 Au8 Au16 60.80(3) 2_665 . ?
 Au11 Au8 Ag16 60.80(3) 2_665 . ?
 Au12 Au8 Au1 56.60(2) 2_665 2_665 ?
 Au12 Au8 Au3 110.43(3) 2_665 . ?
 Au12 Au8 Au7 85.80(3) 2_665 . ?
 Au16 Au8 Au1 119.26(3) . 2_665 ?
 Au16 Au8 Au2 58.89(3) . . ?
 Au16 Au8 Au3 121.98(4) . . ?
 Au16 Au8 Au7 178.39(4) . . ?
 Au16 Au8 Au12 95.34(4) . 2_665 ?
 Ag16 Au8 Au2 58.89(3) . . ?
 Ag16 Au8 Au3 121.98(4) . . ?
 Ag16 Au8 Au7 178.39(4) . . ?
 S6 Au8 Au1 96.99(12) . 2_665 ?
 S6 Au8 Au2 146.32(12) . . ?
 S6 Au8 Au3 100.59(12) . . ?
 S6 Au8 Au7 44.24(12) . . ?
 S6 Au8 Au11 150.07(12) . 2_665 ?
 S6 Au8 Au12 82.21(12) . 2_665 ?
 S6 Au8 Au16 134.75(13) . . ?
 S6 Au8 Ag16 134.75(13) . . ?
 Au1 Au9 Au11 54.25(2) 2_665 . ?
 Au3 Au9 Au1 51.43(2) 2_665 2_665 ?
 Au3 Au9 Au11 55.04(2) 2_665 . ?
 Au3 Au9 Au18 102.37(3) 2_665 . ?
 Au3 Au9 Ag18 102.37(3) 2_665 . ?
 Au18 Au9 Au1 50.99(3) . 2_665 ?
 Au18 Au9 Au11 82.41(3) . . ?
 Ag18 Au9 Au11 82.41(3) . . ?
 S1 Au9 Au1 91.97(13) . 2_665 ?
 S1 Au9 Au3 86.35(12) . 2_665 ?
 S1 Au9 Au11 138.80(13) . . ?
 S1 Au9 Au18 93.97(13) . . ?
 S1 Au9 Ag18 93.97(13) . . ?
 S1 Au9 S2 169.11(18) . . ?
 S2 Au9 Au1 96.04(12) . 2_665 ?
 S2 Au9 Au3 92.89(12) . 2_665 ?
 S2 Au9 Au11 45.12(12) . . ?
 S2 Au9 Au18 96.80(12) . . ?
 S2 Au9 Ag18 96.80(12) . . ?
 Au2 Au10 Au5 56.03(2) . 2_665 ?
 Au4 Au10 Au2 52.03(2) . . ?
 Au4 Au10 Au5 56.61(2) . 2_665 ?
 Au16 Au10 Au2 53.13(3) . . ?
 Au16 Au10 Au4 105.06(3) . . ?
 Au16 Au10 Au5 85.36(3) . 2_665 ?
 Ag16 Au10 Au2 53.13(3) . . ?
 Ag16 Au10 Au4 105.06(3) . . ?
 S4 Au10 Au2 92.86(12) . . ?
 S4 Au10 Au4 99.90(12) . . ?
 S4 Au10 Au5 45.71(12) . 2_665 ?
 S4 Au10 Au16 86.77(12) . . ?
 S4 Au10 Ag16 86.77(12) . . ?
 S5 Au10 Au2 93.85(12) . . ?
 S5 Au10 Au4 84.64(12) . . ?
 S5 Au10 Au5 140.02(12) . 2_665 ?
 S5 Au10 Au16 96.90(12) . . ?
 S5 Au10 Ag16 96.90(12) . . ?
 S5 Au10 S4 173.27(17) . . ?
 Au1 Au11 Au9 61.55(2) 2_665 . ?
 Au2 Au11 Au1 60.58(2) 2_665 2_665 ?
 Au2 Au11 Au3 87.14(3) 2_665 2_665 ?
 Au2 Au11 Au5 65.15(3) 2_665 . ?
 Au2 Au11 Au9 122.01(3) 2_665 . ?
 Au3 Au11 Au1 54.32(2) 2_665 2_665 ?
 Au3 Au11 Au9 55.87(3) 2_665 . ?
 Au5 Au11 Au1 55.56(3) . 2_665 ?
 Au5 Au11 Au3 109.48(3) . 2_665 ?
 Au5 Au11 Au9 85.49(3) . . ?
 Au8 Au11 Au1 92.45(3) 2_665 2_665 ?
 Au8 Au11 Au2 60.83(3) 2_665 2_665 ?
 Au8 Au11 Au3 64.07(3) 2_665 2_665 ?
 Au8 Au11 Au5 125.75(3) 2_665 . ?
 Au8 Au11 Au9 119.00(3) 2_665 . ?
 Au8 Au11 Au16 60.13(3) 2_665 2_665 ?
 Au16 Au11 Au1 119.10(4) 2_665 2_665 ?
 Au16 Au11 Au2 58.58(3) 2_665 2_665 ?
 Au16 Au11 Au3 123.45(4) 2_665 2_665 ?
 Au16 Au11 Au5 95.76(4) 2_665 . ?
 Au16 Au11 Au9 178.75(4) 2_665 . ?
 S2 Au11 Au1 101.16(12) . 2_665 ?
 S2 Au11 Au2 157.63(12) . 2_665 ?
 S2 Au11 Au3 91.95(12) . 2_665 ?
 S2 Au11 Au5 94.31(12) . . ?
 S2 Au11 Au8 137.58(12) . 2_665 ?
 S2 Au11 Au9 43.15(12) . . ?
 S2 Au11 Au16 136.71(12) . 2_665 ?
 Au1 Au12 Au2 60.22(2) . 2_665 ?
 Au1 Au12 Au4 86.93(3) . . ?
 Au1 Au12 Au8 64.38(3) . 2_665 ?
 Au4 Au12 Au2 54.12(2) . 2_665 ?
 Au5 Au12 Au1 60.25(3) 2_665 . ?
 Au5 Au12 Au2 92.03(3) 2_665 2_665 ?
 Au5 Au12 Au4 64.46(3) 2_665 . ?
 Au5 Au12 Au8 124.52(4) 2_665 2_665 ?
 Au5 Au12 Au18 60.87(3) 2_665 2_665 ?
 Au8 Au12 Au2 56.36(3) 2_665 2_665 ?
 Au8 Au12 Au4 110.16(3) 2_665 . ?
 Au18 Au12 Au1 58.49(3) 2_665 . ?
 Au18 Au12 Au2 118.58(4) 2_665 2_665 ?
 Au18 Au12 Au4 124.50(4) 2_665 . ?
 Au18 Au12 Au8 93.28(4) 2_665 2_665 ?
 S13 Au12 Au1 157.79(12) 2_665 . ?
 S13 Au12 Au2 102.06(12) 2_665 2_665 ?
 S13 Au12 Au4 92.81(12) 2_665 . ?
 S13 Au12 Au5 138.54(12) 2_665 2_665 ?
 S13 Au12 Au8 95.12(12) 2_665 2_665 ?
 S13 Au12 Au18 135.64(12) 2_665 2_665 ?
 S8 Au13 Au18 131.56(13) . . ?
 S8 Au13 Ag18 131.56(13) . . ?
 S8 Au13 S11 173.49(18) . . ?
 S11 Au13 Au18 52.69(13) . . ?
 S11 Au13 Ag18 52.69(13) . . ?
 S3 Au14 S12 170.37(19) . . ?
 S10 Au15 Au16 52.27(12) . . ?
 S10 Au15 S12 171.8(2) . . ?
 S12 Au15 Au16 133.55(14) . . ?
 Au2 Au16 Au6 72.57(3) . . ?
 Au2 Au16 Au8 61.48(3) . . ?
 Au2 Au16 Au10 70.20(3) . . ?
 Au2 Au16 Au11 61.47(3) . 2_665 ?
 Au2 Au16 Au15 143.87(4) . . ?
 Au6 Au16 Au15 135.80(4) . . ?
 Au8 Au16 Au6 97.15(4) . . ?
 Au8 Au16 Au10 131.47(4) . . ?
 Au8 Au16 Au11 59.07(3) . 2_665 ?
 Au8 Au16 Au15 89.03(4) . . ?
 Au10 Au16 Au6 71.50(3) . . ?
 Au10 Au16 Au15 132.43(4) . . ?
 Au11 Au16 Au6 133.94(4) 2_665 . ?
 Au11 Au16 Au10 94.62(4) 2_665 . ?
 Au11 Au16 Au15 86.21(4) 2_665 . ?
 S10 Au16 Au2 167.59(14) . . ?
 S10 Au16 Au6 96.58(13) . . ?
 S10 Au16 Au8 127.42(14) . . ?
 S10 Au16 Au10 101.00(13) . . ?
 S10 Au16 Au11 129.44(13) . 2_665 ?
 S10 Au16 Au15 48.53(13) . . ?
 S9 Au17 S8 172.35(18) . 2_665 ?
 Au1 Au18 Au5 60.35(3) 2_665 . ?
 Au1 Au18 Au7 71.92(3) 2_665 . ?
 Au1 Au18 Au9 70.07(3) 2_665 . ?
 Au1 Au18 Au12 61.30(3) 2_665 2_665 ?
 Au1 Au18 Au13 137.54(4) 2_665 . ?
 Au5 Au18 Au7 132.16(4) . . ?
 Au5 Au18 Au9 94.96(4) . . ?
 Au5 Au18 Au12 58.27(3) . 2_665 ?
 Au5 Au18 Au13 92.10(4) . . ?
 Au7 Au18 Au9 70.51(3) . . ?
 Au7 Au18 Au13 123.76(4) . . ?
 Au9 Au18 Au13 149.55(4) . . ?
 Au12 Au18 Au7 96.88(4) 2_665 . ?
 Au12 Au18 Au9 131.22(4) 2_665 . ?
 Au12 Au18 Au13 76.97(4) 2_665 . ?
 S11 Au18 Au1 171.73(13) . 2_665 ?
 S11 Au18 Au5 127.79(13) . . ?
 S11 Au18 Au7 100.02(13) . . ?
 S11 Au18 Au9 105.91(13) . . ?
 S11 Au18 Au12 122.81(13) . 2_665 ?
 S11 Au18 Au13 48.48(13) . . ?
 S3 Ag14 S12 170.37(19) . . ?
 S10 Ag15 Ag16 52.27(12) . . ?
 S10 Ag15 S12 171.8(2) . . ?
 S12 Ag15 Ag16 133.55(14) . . ?
 Au2 Ag16 Au6 72.57(3) . . ?
 Au2 Ag16 Au8 61.48(3) . . ?
 Au2 Ag16 Au10 70.20(3) . . ?
 Au2 Ag16 Au11 61.47(3) . 2_665 ?
 Au2 Ag16 Ag15 143.87(4) . . ?
 Au6 Ag16 Ag15 135.80(4) . . ?
 Au8 Ag16 Au6 97.15(4) . . ?
 Au8 Ag16 Au10 131.47(4) . . ?
 Au8 Ag16 Au11 59.07(3) . 2_665 ?
 Au8 Ag16 Ag15 89.03(4) . . ?
 Au10 Ag16 Au6 71.50(3) . . ?
 Au10 Ag16 Ag15 132.43(4) . . ?
 Au11 Ag16 Au6 133.94(4) 2_665 . ?
 Au11 Ag16 Au10 94.62(4) 2_665 . ?
 Au11 Ag16 Ag15 86.21(4) 2_665 . ?
 S10 Ag16 Au2 167.59(14) . . ?
 S10 Ag16 Au6 96.58(13) . . ?
 S10 Ag16 Au8 127.42(14) . . ?
 S10 Ag16 Au10 101.00(13) . . ?
 S10 Ag16 Au11 129.44(13) . 2_665 ?
 S10 Ag16 Ag15 48.53(13) . . ?
 S9 Ag17 S8 172.35(18) . 2_665 ?
 Au1 Ag18 Au5 60.35(3) 2_665 . ?
 Au1 Ag18 Au7 71.92(3) 2_665 . ?
 Au1 Ag18 Au9 70.07(3) 2_665 . ?
 Au1 Ag18 Au12 61.30(3) 2_665 2_665 ?
 Au1 Ag18 Au13 137.54(4) 2_665 . ?
 Au5 Ag18 Au7 132.16(4) . . ?
 Au5 Ag18 Au9 94.96(4) . . ?
 Au5 Ag18 Au12 58.27(3) . 2_665 ?
 Au5 Ag18 Au13 92.10(4) . . ?
 Au7 Ag18 Au9 70.51(3) . . ?
 Au7 Ag18 Au13 123.76(4) . . ?
 Au9 Ag18 Au13 149.55(4) . . ?
 Au12 Ag18 Au7 96.88(4) 2_665 . ?
 Au12 Ag18 Au9 131.22(4) 2_665 . ?
 Au12 Ag18 Au13 76.97(4) 2_665 . ?
 S11 Ag18 Au1 171.73(13) . 2_665 ?
 S11 Ag18 Au5 127.79(13) . . ?
 S11 Ag18 Au7 100.02(13) . . ?
 S11 Ag18 Au9 105.91(13) . . ?
 S11 Ag18 Au12 122.81(13) . 2_665 ?
 S11 Ag18 Au13 48.48(13) . . ?
 Au9 S1 Au7 94.80(18) . . ?
 C36 S1 Au7 103.6(7) . . ?
 C36 S1 Au9 108.9(7) . . ?
 Au9 S2 Au11 91.74(17) . . ?
 C1 S2 Au9 108.3(6) . . ?
 C1 S2 Au11 115.4(6) . . ?
 Au14 S3 Au3 106.89(19) . . ?
 Ag14 S3 Au3 106.89(19) . . ?
 C2 S3 Au3 107.8(6) . . ?
 C2 S3 Au14 108.4(6) . . ?
 C2 S3 Ag14 108.4(6) . . ?
 Au10 S4 Au5 89.90(16) . 2_665 ?
 C34 S4 Au5 108.0(7) . 2_665 ?
 C34 S4 Au10 102.3(6) . . ?
 Au6 S5 Au10 94.35(18) . . ?
 C59 S5 Au6 111.5(7) . . ?
 C59 S5 Au10 101.1(7) . . ?
 Au7 S6 Au8 89.81(16) . . ?
 C28 S6 Au7 105.4(7) . . ?
 C28 S6 Au8 106.4(7) . . ?
 Au13 S8 Au17 100.3(2) . 2_665 ?
 C76 S8 Au13 109.4(7) . . ?
 C76 S8 Au17 113.3(7) . 2_665 ?
 Au17 S9 Au4 102.41(18) . . ?
 Ag17 S9 Au4 102.41(18) . . ?
 C111 S9 Au4 107.3(4) . . ?
 C111 S9 Au17 106.9(4) . . ?
 C111 S9 Ag17 106.9(4) . . ?
 Au15 S10 Au16 79.20(16) . . ?
 Ag15 S10 Ag16 79.20(16) . . ?
 C13 S10 Au15 102.8(6) . . ?
 C13 S10 Au16 108.8(6) . . ?
 C13 S10 Ag15 102.8(6) . . ?
 C13 S10 Ag16 108.8(6) . . ?
 Au13 S11 Au18 78.83(16) . . ?
 Au13 S11 Ag18 78.83(16) . . ?
 C120 S11 Au13 104.1(5) . . ?
 C120 S11 Au18 108.0(5) . . ?
 C120 S11 Ag18 108.0(5) . . ?
 Au14 S12 Au15 97.6(2) . . ?
 Ag14 S12 Ag15 97.6(2) . . ?
 C27 S12 Au14 109.6(7) . . ?
 C27 S12 Au15 100.1(7) . . ?
 C27 S12 Ag14 109.6(7) . . ?
 C27 S12 Ag15 100.1(7) . . ?
 Au6 S13 Au12 93.58(17) . 2_665 ?
 C6 S13 Au6 114.7(7) . . ?
 C6 S13 Au12 114.6(7) . 2_665 ?
 C4 C1 S2 118.2(14) . . ?
 C8 C1 S2 121.8(15) . . ?
 C8 C1 C4 119.4(18) . . ?
 C9 C2 S3 122.0(16) . . ?
 C9 C2 C26 121(2) . . ?
 C26 C2 S3 115.8(16) . . ?
 C70 C3 C32 120(2) . . ?
 C1 C4 C23 119.1(18) . . ?
 C10 C5 C19 121.5(18) . . ?
 C10 C5 C39 115.7(19) . . ?
 C39 C5 C19 122.4(18) . . ?
 C18 C6 S13 124.2(16) . . ?
 C18 C6 C30 118.3(19) . . ?
 C30 C6 S13 117.2(16) . . ?
 C21 C7 C79 121(2) . . ?
 C38 C7 C21 118(2) . . ?
 C38 C7 C79 121(2) . . ?
 C1 C8 C22 120.8(19) . . ?
 C2 C9 C38 121(2) . . ?
 C5 C10 C15 121.8(18) . . ?
 C36 C11 C25 119(2) . . ?
 C39 C12 C34 123(2) . . ?
 C29 C13 S10 125.9(14) . . ?
 C29 C13 C61 114.7(18) . . ?
 C61 C13 S10 119.2(15) . . ?
 C17 C14 C20 117.9(19) . . ?
 C17 C14 C54 121.4(17) . . ?
 C20 C14 C54 120.6(18) . . ?
 C34 C15 C10 121.6(19) . . ?
 C22 C16 C37 122(2) . . ?
 C23 C16 C22 115(2) . . ?
 C23 C16 C37 123(2) . . ?
 C61 C17 C14 123.8(19) . . ?
 C6 C18 C58 122(2) . . ?
 C24 C19 C5 107.4(16) . . ?
 C67 C19 C5 113.4(18) . . ?
 C67 C19 C24 106.7(18) . . ?
 C67 C19 C71 110.1(18) . . ?
 C71 C19 C5 111.9(18) . . ?
 C71 C19 C24 106.9(18) . . ?
 C14 C20 C29 120(2) . . ?
 C26 C21 C7 125(2) . . ?
 C8 C22 C16 123(2) . . ?
 C16 C23 C4 122.5(19) . . ?
 C11 C25 C31 124(2) . . ?
 C21 C26 C2 115(2) . . ?
 C33 C27 S12 120.1(17) . . ?
 C33 C27 C49 119(2) . . ?
 C49 C27 S12 120.9(16) . . ?
 C32 C28 S6 119.5(16) . . ?
 C40 C28 S6 119.9(16) . . ?
 C40 C28 C32 120(2) . . ?
 C13 C29 C20 123.2(19) . . ?
 C63 C30 C6 121(2) . . ?
 C25 C31 C82 121(2) . . ?
 C78 C31 C25 113(2) . . ?
 C78 C31 C82 126(2) . . ?
 C28 C32 C3 117(2) . . ?
 C27 C33 C80 122(2) . . ?
 C12 C34 S4 118.8(15) . . ?
 C15 C34 S4 122.6(16) . . ?
 C15 C34 C12 118.4(19) . . ?
 C78 C35 C36 119(2) . . ?
 C11 C36 S1 123.1(17) . . ?
 C11 C36 C35 119(2) . . ?
 C35 C36 S1 118.1(17) . . ?
 C16 C37 C64 112(2) . . ?
 C16 C37 C72 109(2) . . ?
 C16 C37 C93 112(2) . . ?
 C64 C37 C72 106(2) . . ?
 C93 C37 C64 105.1(19) . . ?
 C93 C37 C72 111(2) . . ?
 C7 C38 C9 120(2) . . ?
 C12 C39 C5 120(2) . . ?
 C28 C40 C100 120(2) . . ?
 C52 C41 C60 122(2) . . ?
 C58 C42 C51 121.5(19) . . ?
 C63 C42 C51 121.0(19) . . ?
 C63 C42 C58 117.5(19) . . ?
 C57 C43 C60 113.0(18) . . ?
 C57 C43 C69 108.5(18) . . ?
 C57 C43 C73 107.7(18) . . ?
 C60 C43 C69 110.3(18) . . ?
 C60 C43 C73 108.0(18) . . ?
 C73 C43 C69 109.2(18) . . ?
 C46 C44 C59 120(2) . . ?
 C50 C45 C76 119.9(19) . . ?
 C44 C46 C47 124(2) . . ?
 C46 C47 C53 115(2) . . ?
 C46 C47 C74 123(2) . . ?
 C53 C47 C74 122(2) . . ?
 C55 C49 C27 119(2) . . ?
 C45 C50 C60 123(2) . . ?
 C65 C51 C42 112(2) . . ?
 C81 C51 C42 113(2) . . ?
 C81 C51 C65 109(2) . . ?
 C95 C51 C42 107(2) . . ?
 C95 C51 C65 110(2) . . ?
 C95 C51 C81 106(2) . . ?
 C76 C52 C41 121(2) . . ?
 C77 C53 C47 124(2) . . ?
 C14 C54 C48 115.6(16) . . ?
 C14 C54 C66 109.8(17) . . ?
 C14 C54 C84 108.6(16) . . ?
 C48 C54 C84 104.3(16) . . ?
 C66 C54 C48 111.2(17) . . ?
 C66 C54 C84 106.9(17) . . ?
 C49 C55 C62 123(2) . . ?
 C92 C56 C70 116(2) . . ?
 C92 C56 C98 107(2) . . ?
 C92 C56 C99 114(3) . . ?
 C98 C56 C70 106(2) . . ?
 C99 C56 C70 110(2) . . ?
 C99 C56 C98 102(3) . . ?
 C42 C58 C18 120(2) . . ?
 C44 C59 S5 123.5(16) . . ?
 C44 C59 C77 117(2) . . ?
 C77 C59 S5 118.8(17) . . ?
 C41 C60 C43 120.7(18) . . ?
 C41 C60 C50 115.8(19) . . ?
 C50 C60 C43 123.4(19) . . ?
 C17 C61 C13 119.8(19) . . ?
 C55 C62 C68 121(2) . . ?
 C55 C62 C80 117(2) . . ?
 C80 C62 C68 122(2) . . ?
 C42 C63 C30 122(2) . . ?
 C62 C68 C75 111(2) . . ?
 C62 C68 C90 108(2) . . ?
 C75 C68 C90 108(2) . . ?
 C86 C68 C62 114(2) . . ?
 C86 C68 C75 106(2) . . ?
 C86 C68 C90 110(2) . . ?
 C3 C70 C56 121(2) . . ?
 C3 C70 C100 122(2) . . ?
 C100 C70 C56 117(2) . . ?
 C87 C74 C47 107(2) . . ?
 C97 C74 C47 113(2) . . ?
 C97 C74 C87 110(2) . . ?
 C97 C74 C101 108(2) . . ?
 C101 C74 C47 111(2) . . ?
 C101 C74 C87 109(2) . . ?
 C45 C76 S8 122.7(15) . . ?
 C52 C76 S8 118.4(17) . . ?
 C52 C76 C45 119(2) . . ?
 C53 C77 C59 119(2) . . ?
 C31 C78 C35 127(3) . . ?
 C91 C79 C7 110(2) . . ?
 C91 C79 C94 108(2) . . ?
 C91 C79 C96 113(3) . . ?
 C94 C79 C7 104(2) . . ?
 C96 C79 C7 110(2) . . ?
 C96 C79 C94 112(2) . . ?
 C62 C80 C33 120(2) . . ?
 C31 C82 C85 108(2) . . ?
 C31 C82 C88 109(2) . . ?
 C83 C82 C31 116(2) . . ?
 C83 C82 C85 110(2) . . ?
 C83 C82 C88 108(2) . . ?
 C88 C82 C85 105(2) . . ?
 C70 C100 C40 121(2) . . ?
 C106 C102 C108 122.0 . . ?
 C107 C103 C109 104.6 . . ?
 C107 C103 C110 106.6 . . ?
 C108 C103 C107 110.9 . . ?
 C108 C103 C109 114.1 . . ?
 C108 C103 C110 109.9 . . ?
 C110 C103 C109 110.4 . . ?
 C105 C104 C111 120.2 . . ?
 C104 C105 C108 121.4 . . ?
 C102 C106 C111 119.0 . . ?
 C102 C108 C103 119.7 . . ?
 C102 C108 C105 117.5 . . ?
 C105 C108 C103 122.8 . . ?
 C104 C111 S9 121.7(6) . . ?
 C106 C111 S9 118.9(6) . . ?
 C106 C111 C104 119.4 . . ?
 C116 C112 C118 122.0 . . ?
 C89 C113 C117 95.1(14) . . ?
 C89 C113 C119 123.1(13) . . ?
 C117 C113 C119 104.7 . . ?
 C118 C113 C89 107.0(12) . . ?
 C118 C113 C117 110.8 . . ?
 C118 C113 C119 114.0 . . ?
 C115 C114 C120 120.3 . . ?
 C114 C115 C118 121.4 . . ?
 C112 C116 C120 119.0 . . ?
 C112 C118 C113 119.7 . . ?
 C112 C118 C115 117.5 . . ?
 C115 C118 C113 122.8 . . ?
 C114 C120 S11 124.3(7) . . ?
 C116 C120 S11 114.6(7) . . ?
 C116 C120 C114 119.4 . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.728 -0.457 0.000 3698.5 684.2 ?

_olex2_submission_special_instructions  'No special instructions were received'
