#------------------------------------------------------------------------------
#$Date: 2019-11-03 16:30:16 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/88/4128812.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_4128812
loop_
_publ_author_name
'Suyama, Megumi'
'Takano, Shinjiro'
'Nakamura, Toshikazu'
'Tsukuda, Tatsuya'
_publ_section_title
;
 Stoichiometric Formation of Open-Shell
 [PtAu₂₄(SC₂H₄Ph)₁₈]⁻
 via Spontaneous Electron Proportionation between
 [PtAu₂₄(SC₂H₄Ph)₁₈]²⁻
 and
 [PtAu₂₄(SC₂H₄Ph)₁₈]⁰.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14048
_journal_page_last               14051
_journal_paper_doi               10.1021/jacs.9b06254
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C208 H298 Au24 N2 Pt S18'
_chemical_formula_weight         8325.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.867(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.837(5)
_cell_length_b                   34.096(7)
_cell_length_c                   29.287(7)
_cell_measurement_reflns_used    8657
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      34.3
_cell_volume                     22802(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn724+'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            145560
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.216
_diffrn_reflns_theta_min         2.999
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    31.185
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.425
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             15288
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.327
_refine_diff_density_min         -2.683
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         20830
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0634
_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)+(0.0859P)²+140.9270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18766
_reflns_number_total             20830
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b06254_si_004.cif
_cod_data_source_block           shelxs_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4128812
_shelx_shelxl_version_number     2018/3
_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_min   0.189
_shelx_estimated_absorpt_t_max   0.746
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Au1 Au 0.76018(2) 0.17409(2) 0.46972(2) 0.04583(13) Uani 1 1 d . . .
Au2 Au 0.81965(2) 0.23861(2) 0.42503(2) 0.04599(13) Uani 1 1 d . . .
Au3 Au 0.69305(2) 0.23081(2) 0.41963(2) 0.04675(13) Uani 1 1 d . . .
Au4 Au 0.65260(2) 0.20335(2) 0.50944(2) 0.04609(13) Uani 1 1 d . . .
Au5 Au 0.75691(2) 0.19262(2) 0.56668(2) 0.04661(13) Uani 1 1 d . . .
Au6 Au 0.85726(2) 0.21485(2) 0.51583(2) 0.04645(13) Uani 1 1 d . . .
Au7 Au 0.84467(2) 0.12430(2) 0.53029(2) 0.05216(14) Uani 1 1 d . . .
Au8 Au 0.88266(3) 0.19639(2) 0.61722(2) 0.05596(15) Uani 1 1 d . . .
Au9 Au 0.76321(2) 0.17657(2) 0.36055(2) 0.05010(14) Uani 1 1 d . . .
Au10 Au 0.64170(2) 0.14418(2) 0.42883(2) 0.05061(14) Uani 1 1 d . . .
Au11 Au 0.63207(2) 0.18465(2) 0.61651(2) 0.05071(14) Uani 1 1 d . . .
Au12 Au 0.95371(2) 0.24742(2) 0.45113(2) 0.05050(14) Uani 1 1 d . . .
Pt1 Pt 0.750000 0.250000 0.500000 0.04260(17) Uani 1 2 d S . P
S1 S 0.79848(14) 0.10966(10) 0.46121(11) 0.0520(7) Uani 1 1 d . . .
S2 S 0.90054(15) 0.13301(11) 0.59583(12) 0.0576(8) Uani 1 1 d . . .
S3 S 0.87544(15) 0.26065(11) 0.64151(12) 0.0556(8) Uani 1 1 d . . .
S4 S 0.85316(14) 0.20787(10) 0.35654(11) 0.0499(7) Uani 1 1 d . . .
S5 S 0.67915(15) 0.13923(10) 0.35632(11) 0.0534(7) Uani 1 1 d . . .
S6 S 0.59420(14) 0.14673(10) 0.49803(11) 0.0516(7) Uani 1 1 d . . .
S7 S 0.71858(14) 0.15022(10) 0.62392(11) 0.0511(7) Uani 1 1 d . . .
S8 S 0.96242(14) 0.20962(10) 0.51630(11) 0.0513(7) Uani 1 1 d . . .
S9 S 0.95710(15) 0.28316(10) 0.38457(11) 0.0517(7) Uani 1 1 d . . .
C1A C 0.7426(6) 0.0743(4) 0.4769(5) 0.057(3) Uani 1 1 d . . .
H1A1 H 0.726097 0.081899 0.506720 0.068 Uiso 1 1 calc R U .
H1A2 H 0.710472 0.074968 0.453881 0.068 Uiso 1 1 calc R U .
C1B C 0.7671(7) 0.0318(4) 0.4804(5) 0.064(4) Uani 1 1 d . . .
H1B1 H 0.804090 0.031871 0.498485 0.077 Uiso 1 1 calc R U .
H1B2 H 0.738667 0.014890 0.496328 0.077 Uiso 1 1 calc R U .
C1C C 0.7784(5) 0.0151(3) 0.4330(3) 0.062(4) Uani 1 1 d G . .
C1D C 0.7333(4) -0.0045(3) 0.4103(4) 0.076(5) Uani 1 1 d G . .
H1D H 0.696350 -0.007503 0.424433 0.091 Uiso 1 1 calc R U .
C1E C 0.7422(5) -0.0199(3) 0.3670(4) 0.087(5) Uani 1 1 d G . .
H1E H 0.711310 -0.033295 0.351492 0.104 Uiso 1 1 calc R U .
C1F C 0.7962(6) -0.0155(3) 0.3463(3) 0.085(5) Uani 1 1 d G . .
H1F H 0.802245 -0.025983 0.316725 0.102 Uiso 1 1 calc R U .
C1G C 0.8413(4) 0.0042(3) 0.3690(4) 0.088(5) Uani 1 1 d G . .
H1G H 0.878221 0.007121 0.354899 0.105 Uiso 1 1 calc R U .
C1H C 0.8324(4) 0.0195(3) 0.4123(4) 0.078(5) Uani 1 1 d G . .
H1H H 0.863262 0.032913 0.427840 0.093 Uiso 1 1 calc R U .
C2A C 0.8674(7) 0.1017(5) 0.6389(5) 0.066(4) Uani 1 1 d . . .
H2A1 H 0.886351 0.106470 0.668992 0.079 Uiso 1 1 calc R U .
H2A2 H 0.825216 0.107891 0.641305 0.079 Uiso 1 1 calc R U .
C2B C 0.8751(8) 0.0592(5) 0.6254(6) 0.074(4) Uani 1 1 d . . .
H2B1 H 0.916461 0.054662 0.617219 0.089 Uiso 1 1 calc R U .
H2B2 H 0.850570 0.053707 0.597912 0.089 Uiso 1 1 calc R U .
C2C C 0.8582(5) 0.0304(3) 0.6635(3) 0.067(4) Uani 1 1 d G . .
C2D C 0.8901(4) 0.0291(3) 0.7044(4) 0.076(4) Uani 1 1 d G . .
H2D H 0.920647 0.047432 0.709955 0.091 Uiso 1 1 calc R U .
C2E C 0.8771(5) 0.0009(4) 0.7370(3) 0.081(5) Uani 1 1 d G . .
H2E H 0.898865 -0.000033 0.764850 0.098 Uiso 1 1 calc R U .
C2F C 0.8324(5) -0.0259(3) 0.7288(4) 0.085(5) Uani 1 1 d G . .
H2F H 0.823529 -0.045215 0.751047 0.102 Uiso 1 1 calc R U .
C2G C 0.8006(5) -0.0246(3) 0.6880(4) 0.092(6) Uani 1 1 d G . .
H2G H 0.769974 -0.042933 0.682348 0.111 Uiso 1 1 calc R U .
C2H C 0.8135(5) 0.0036(4) 0.6553(3) 0.084(5) Uani 1 1 d G . .
H2H H 0.791754 0.004532 0.627451 0.101 Uiso 1 1 calc R U .
C3A C 0.8400(6) 0.2567(4) 0.6964(4) 0.056(3) Uani 1 1 d . . .
H3A1 H 0.869026 0.246298 0.718779 0.068 Uiso 1 1 calc R U .
H3A2 H 0.829488 0.283476 0.706516 0.068 Uiso 1 1 calc R U .
C3B C 0.7854(7) 0.2313(4) 0.6987(5) 0.066(4) Uani 1 1 d . . .
H3B1 H 0.793800 0.204774 0.686780 0.079 Uiso 1 1 calc R U .
H3B2 H 0.753631 0.243000 0.679727 0.079 Uiso 1 1 calc R U .
C3C C 0.7662(4) 0.2287(3) 0.7488(2) 0.059(4) Uani 1 1 d G . .
C3D C 0.7807(4) 0.1954(3) 0.7739(3) 0.068(4) Uani 1 1 d G . .
H3D H 0.799316 0.173860 0.759410 0.081 Uiso 1 1 calc R U .
C3E C 0.7679(5) 0.1935(3) 0.8201(3) 0.085(5) Uani 1 1 d G . .
H3E H 0.777811 0.170682 0.837188 0.102 Uiso 1 1 calc R U .
C3F C 0.7407(5) 0.2249(4) 0.8412(2) 0.091(6) Uani 1 1 d G . .
H3F H 0.731927 0.223617 0.872787 0.110 Uiso 1 1 calc R U .
C3G C 0.7262(5) 0.2582(3) 0.8162(3) 0.083(5) Uani 1 1 d G . .
H3G H 0.707548 0.279730 0.830608 0.099 Uiso 1 1 calc R U .
C3H C 0.7389(5) 0.2601(3) 0.7700(3) 0.073(4) Uani 1 1 d G . .
H3H H 0.729052 0.282908 0.752829 0.088 Uiso 1 1 calc R U .
C4A C 0.9007(5) 0.1680(4) 0.3755(4) 0.048(3) Uani 1 1 d . . .
H4A1 H 0.942074 0.176284 0.373072 0.058 Uiso 1 1 calc R U .
H4A2 H 0.893101 0.162210 0.408023 0.058 Uiso 1 1 calc R U .
C4B C 0.8910(6) 0.1310(4) 0.3474(5) 0.056(3) Uani 1 1 d . . .
H4B1 H 0.886757 0.138535 0.314853 0.067 Uiso 1 1 calc R U .
H4B2 H 0.853579 0.118874 0.356647 0.067 Uiso 1 1 calc R U .
C4C C 0.9394(4) 0.1002(3) 0.3517(3) 0.056(3) Uani 1 1 d G . .
C4D C 0.9556(4) 0.0864(3) 0.3947(3) 0.066(4) Uani 1 1 d G . .
H4D H 0.937378 0.096520 0.421111 0.080 Uiso 1 1 calc R U .
C4E C 0.9985(4) 0.0576(3) 0.3990(3) 0.074(4) Uani 1 1 d G . .
H4E H 1.009552 0.048112 0.428377 0.089 Uiso 1 1 calc R U .
C4F C 1.0252(4) 0.0427(3) 0.3603(4) 0.071(4) Uani 1 1 d G . .
H4F H 1.054456 0.023073 0.363269 0.085 Uiso 1 1 calc R U .
C4G C 1.0090(4) 0.0566(3) 0.3173(3) 0.080(5) Uani 1 1 d G . .
H4G H 1.027184 0.046441 0.290894 0.096 Uiso 1 1 calc R U .
C4H C 0.9661(4) 0.0854(3) 0.3130(2) 0.068(4) Uani 1 1 d G . .
H4H H 0.955009 0.094849 0.283628 0.081 Uiso 1 1 calc R U .
C5A C 0.7086(6) 0.0890(4) 0.3539(5) 0.057(3) Uani 1 1 d . . .
H5A1 H 0.734432 0.084444 0.380833 0.069 Uiso 1 1 calc R U .
H5A2 H 0.675882 0.070045 0.355144 0.069 Uiso 1 1 calc R U .
C5B C 0.7436(6) 0.0821(5) 0.3099(5) 0.061(4) Uani 1 1 d . . .
H5B1 H 0.775207 0.101902 0.307995 0.073 Uiso 1 1 calc R U .
H5B2 H 0.762139 0.055872 0.311321 0.073 Uiso 1 1 calc R U .
C5C C 0.7057(4) 0.0846(3) 0.2679(3) 0.058(3) Uani 1 1 d G . .
C5D C 0.7053(4) 0.1190(2) 0.2424(3) 0.063(4) Uani 1 1 d G . .
H5D H 0.726627 0.141241 0.252917 0.075 Uiso 1 1 calc R U .
C5E C 0.6737(5) 0.1209(3) 0.2015(3) 0.073(4) Uani 1 1 d G . .
H5E H 0.673446 0.144360 0.184089 0.087 Uiso 1 1 calc R U .
C5F C 0.6425(4) 0.0883(3) 0.1861(3) 0.074(5) Uani 1 1 d G . .
H5F H 0.620880 0.089594 0.158190 0.089 Uiso 1 1 calc R U .
C5G C 0.6428(4) 0.0539(3) 0.2116(3) 0.074(4) Uani 1 1 d G . .
H5G H 0.621495 0.031710 0.201119 0.089 Uiso 1 1 calc R U .
C5H C 0.6744(4) 0.0521(2) 0.2525(3) 0.067(4) Uani 1 1 d G . .
H5H H 0.674676 0.028591 0.269948 0.080 Uiso 1 1 calc R U .
C6A C 0.5186(6) 0.1594(5) 0.4831(5) 0.060(4) Uani 1 1 d . . .
H6A1 H 0.495161 0.135001 0.483479 0.072 Uiso 1 1 calc R U .
H6A2 H 0.503459 0.176643 0.507461 0.072 Uiso 1 1 calc R U .
C6B C 0.5079(6) 0.1794(5) 0.4380(5) 0.064(4) Uani 1 1 d . . .
H6B1 H 0.524771 0.163602 0.413079 0.077 Uiso 1 1 calc R U .
H6B2 H 0.526957 0.205501 0.438029 0.077 Uiso 1 1 calc R U .
C6C C 0.4418(3) 0.1840(3) 0.4303(3) 0.060(4) Uani 1 1 d G . .
C6D C 0.4090(4) 0.1514(2) 0.4176(3) 0.061(4) Uani 1 1 d G . .
H6D H 0.427731 0.126789 0.413214 0.073 Uiso 1 1 calc R U .
C6E C 0.3487(4) 0.1546(3) 0.4113(4) 0.065(4) Uani 1 1 d G . .
H6E H 0.326306 0.132307 0.402576 0.078 Uiso 1 1 calc R U .
C6F C 0.3213(3) 0.1906(3) 0.4176(4) 0.082(5) Uani 1 1 d G . .
H6F H 0.280148 0.192810 0.413311 0.098 Uiso 1 1 calc R U .
C6G C 0.3542(4) 0.2232(3) 0.4303(4) 0.085(5) Uani 1 1 d G . .
H6G H 0.335414 0.247795 0.434684 0.102 Uiso 1 1 calc R U .
C6H C 0.4144(4) 0.2200(2) 0.4366(4) 0.085(5) Uani 1 1 d G . .
H6H H 0.436839 0.242278 0.445322 0.102 Uiso 1 1 calc R U .
C7A C 0.7026(6) 0.1058(4) 0.5910(4) 0.051(3) Uani 1 1 d . . .
H7A1 H 0.687920 0.113492 0.560318 0.062 Uiso 1 1 calc R U .
H7A2 H 0.739433 0.090995 0.587018 0.062 Uiso 1 1 calc R U .
C7B C 0.6572(7) 0.0788(5) 0.6134(5) 0.064(4) Uani 1 1 d . . .
H7B1 H 0.671034 0.071966 0.644581 0.077 Uiso 1 1 calc R U .
H7B2 H 0.619754 0.093175 0.616108 0.077 Uiso 1 1 calc R U .
C7C C 0.6467(4) 0.0414(2) 0.5865(3) 0.057(3) Uani 1 1 d G . .
C7D C 0.6636(4) 0.0053(3) 0.6044(3) 0.072(4) Uani 1 1 d G . .
H7D H 0.681861 0.003955 0.633694 0.086 Uiso 1 1 calc R U .
C7E C 0.6539(5) -0.0288(2) 0.5794(4) 0.075(4) Uani 1 1 d G . .
H7E H 0.665487 -0.053433 0.591583 0.090 Uiso 1 1 calc R U .
C7F C 0.6272(5) -0.0268(2) 0.5364(4) 0.077(5) Uani 1 1 d G . .
H7F H 0.620558 -0.050077 0.519349 0.092 Uiso 1 1 calc R U .
C7G C 0.6102(4) 0.0093(3) 0.5186(3) 0.073(4) Uani 1 1 d G . .
H7G H 0.592003 0.010665 0.489226 0.088 Uiso 1 1 calc R U .
C7H C 0.6200(4) 0.0434(2) 0.5436(3) 0.062(4) Uani 1 1 d G . .
H7H H 0.608377 0.068054 0.531336 0.074 Uiso 1 1 calc R U .
C8A C 0.9828(6) 0.1605(4) 0.4981(5) 0.059(3) Uani 1 1 d . . .
H8A1 H 0.994941 0.145220 0.525395 0.070 Uiso 1 1 calc R U .
H8A2 H 0.947777 0.147558 0.484681 0.070 Uiso 1 1 calc R U .
C8B C 1.0322(6) 0.1587(5) 0.4633(5) 0.067(4) Uani 1 1 d . . .
H8B1 H 1.038098 0.130940 0.454400 0.080 Uiso 1 1 calc R U .
H8B2 H 1.019659 0.173212 0.435581 0.080 Uiso 1 1 calc R U .
C8C C 1.0909(4) 0.1754(3) 0.4802(4) 0.071(4) Uani 1 1 d G . .
C8D C 1.1184(4) 0.1596(3) 0.5187(4) 0.075(4) Uani 1 1 d G . .
H8D H 1.098777 0.140488 0.536468 0.090 Uiso 1 1 calc R U .
C8E C 1.1745(4) 0.1717(4) 0.5311(3) 0.087(5) Uani 1 1 d G . .
H8E H 1.193275 0.160893 0.557360 0.104 Uiso 1 1 calc R U .
C8F C 1.2031(4) 0.1996(4) 0.5050(4) 0.096(5) Uani 1 1 d G . .
H8F H 1.241489 0.207924 0.513513 0.116 Uiso 1 1 calc R U .
C8G C 1.1756(5) 0.2155(3) 0.4666(4) 0.092(5) Uani 1 1 d G . .
H8G H 1.195206 0.234551 0.448774 0.110 Uiso 1 1 calc R U .
C8H C 1.1195(5) 0.2033(3) 0.4542(3) 0.074(4) Uani 1 1 d G . .
H8H H 1.100708 0.214147 0.427882 0.089 Uiso 1 1 calc R U .
C9A C 1.0127(5) 0.3210(4) 0.3939(5) 0.053(3) Uani 1 1 d . . .
H9A1 H 1.017577 0.336288 0.365485 0.064 Uiso 1 1 calc R U .
H9A2 H 0.999726 0.339134 0.418089 0.064 Uiso 1 1 calc R U .
C9B C 1.0719(6) 0.3024(4) 0.4081(5) 0.058(3) Uani 1 1 d . . .
H9B1 H 1.066725 0.287118 0.436493 0.070 Uiso 1 1 calc R U .
H9B2 H 1.084411 0.284065 0.383941 0.070 Uiso 1 1 calc R U .
C9C C 1.1193(4) 0.3329(2) 0.4159(3) 0.053(3) Uani 1 1 d G . .
C9D C 1.1417(4) 0.3540(3) 0.3795(2) 0.066(4) Uani 1 1 d G . .
H9D H 1.128565 0.348547 0.349241 0.079 Uiso 1 1 calc R U .
C9E C 1.1834(4) 0.3830(3) 0.3874(3) 0.073(4) Uani 1 1 d G . .
H9E H 1.198743 0.397413 0.362459 0.088 Uiso 1 1 calc R U .
C9F C 1.2027(4) 0.3910(3) 0.4316(4) 0.076(5) Uani 1 1 d G . .
H9F H 1.231180 0.410841 0.437003 0.092 Uiso 1 1 calc R U .
C9G C 1.1803(4) 0.3700(3) 0.4681(3) 0.079(5) Uani 1 1 d G . .
H9G H 1.193440 0.375402 0.498329 0.095 Uiso 1 1 calc R U .
C9H C 1.1386(4) 0.3409(3) 0.4602(3) 0.061(4) Uani 1 1 d G . .
H9H H 1.123262 0.326535 0.485112 0.073 Uiso 1 1 calc R U .
N10 N 1.000000 0.2335(5) 0.250000 0.060(4) Uiso 1 2 d S . P
C11 C 1.0174(7) 0.2084(5) 0.2897(5) 0.067(4) Uiso 1 1 d . . .
H11A H 0.982748 0.193140 0.299124 0.081 Uiso 1 1 calc R U .
H11B H 1.028482 0.225792 0.315504 0.081 Uiso 1 1 calc R U .
C12 C 1.0685(7) 0.1793(5) 0.2818(5) 0.066(4) Uiso 1 1 d . . .
H12A H 1.054098 0.157070 0.263114 0.079 Uiso 1 1 calc R U .
H12B H 1.099607 0.192767 0.264570 0.079 Uiso 1 1 calc R U .
C13 C 1.0944(7) 0.1637(5) 0.3266(5) 0.065(4) Uiso 1 1 d . . .
H13A H 1.064671 0.148120 0.342890 0.078 Uiso 1 1 calc R U .
H13B H 1.106639 0.185793 0.346500 0.078 Uiso 1 1 calc R U .
C14 C 1.1478(8) 0.1377(5) 0.3158(6) 0.077(4) Uiso 1 1 d . . .
H14A H 1.134095 0.112573 0.302546 0.093 Uiso 1 1 calc R U .
H14B H 1.172250 0.151018 0.292891 0.093 Uiso 1 1 calc R U .
C15 C 1.1847(9) 0.1295(6) 0.3585(7) 0.097(6) Uiso 1 1 d . . .
H15A H 1.222142 0.117639 0.348995 0.116 Uiso 1 1 calc R U .
H15B H 1.193928 0.154807 0.373450 0.116 Uiso 1 1 calc R U .
C16 C 1.1575(8) 0.1033(5) 0.3925(6) 0.078(5) Uiso 1 1 d . . .
H16A H 1.144341 0.078896 0.377205 0.093 Uiso 1 1 calc R U .
H16B H 1.122546 0.116376 0.405143 0.093 Uiso 1 1 calc R U .
C17 C 1.1999(9) 0.0930(6) 0.4316(6) 0.087(5) Uiso 1 1 d . . .
H17A H 1.211393 0.117089 0.448315 0.105 Uiso 1 1 calc R U .
H17B H 1.235784 0.080953 0.419162 0.105 Uiso 1 1 calc R U .
C18 C 1.1705(10) 0.0640(7) 0.4647(8) 0.108(7) Uiso 1 1 d . . .
H18A H 1.197932 0.057451 0.489670 0.162 Uiso 1 1 calc R U .
H18B H 1.135329 0.076036 0.477300 0.162 Uiso 1 1 calc R U .
H18C H 1.159669 0.039974 0.448207 0.162 Uiso 1 1 calc R U .
C21 C 1.0489(7) 0.2586(4) 0.2351(5) 0.064(4) Uiso 1 1 d . . .
H21A H 1.033174 0.277945 0.212876 0.077 Uiso 1 1 calc R U .
H21B H 1.077206 0.241937 0.218736 0.077 Uiso 1 1 calc R U .
C22 C 1.0827(7) 0.2812(5) 0.2727(6) 0.071(4) Uiso 1 1 d . . .
H22A H 1.054661 0.293475 0.293794 0.085 Uiso 1 1 calc R U .
H22B H 1.107592 0.262788 0.290452 0.085 Uiso 1 1 calc R U .
C23 C 1.1209(7) 0.3128(5) 0.2518(6) 0.071(4) Uiso 1 1 d . . .
H23A H 1.139128 0.302612 0.223691 0.085 Uiso 1 1 calc R U .
H23B H 1.152530 0.320187 0.273570 0.085 Uiso 1 1 calc R U .
C24 C 1.0822(8) 0.3499(5) 0.2398(7) 0.084(5) Uiso 1 1 d . . .
H24A H 1.055965 0.343750 0.213619 0.101 Uiso 1 1 calc R U .
H24B H 1.057521 0.356459 0.266266 0.101 Uiso 1 1 calc R U .
C25 C 1.1186(9) 0.3839(6) 0.2285(7) 0.096(6) Uiso 1 1 d . . .
H25A H 1.152519 0.374536 0.210934 0.116 Uiso 1 1 calc R U .
H25B H 1.095383 0.401419 0.208221 0.116 Uiso 1 1 calc R U .
C26 C 1.1400(14) 0.4064(10) 0.2662(12) 0.176(13) Uiso 1 1 d D . .
H26A H 1.156668 0.388456 0.289506 0.211 Uiso 1 1 calc R U .
H26B H 1.106852 0.420545 0.280079 0.211 Uiso 1 1 calc R U .
C27 C 1.1888(14) 0.4375(10) 0.2522(13) 0.203(16) Uiso 1 1 d D . .
H27A H 1.172859 0.453581 0.226797 0.244 Uiso 1 1 calc R U .
H27B H 1.195662 0.455252 0.278483 0.244 Uiso 1 1 calc R U .
C28 C 1.2505(14) 0.4205(10) 0.2370(12) 0.186(14) Uiso 1 1 d D . .
H28A H 1.276672 0.442236 0.229353 0.278 Uiso 1 1 calc R U .
H28B H 1.267910 0.405235 0.262168 0.278 Uiso 1 1 calc R U .
H28C H 1.245021 0.403559 0.210288 0.278 Uiso 1 1 calc R U .
N30 N 0.500000 0.1726(5) 0.250000 0.059(4) Uiso 1 2 d S . P
C31 C 0.5353(7) 0.1471(5) 0.2835(5) 0.067(4) Uiso 1 1 d . . .
H31A H 0.554576 0.164419 0.306341 0.081 Uiso 1 1 calc R U .
H31B H 0.566630 0.133661 0.266468 0.081 Uiso 1 1 calc R U .
C32 C 0.4997(7) 0.1158(4) 0.3092(5) 0.062(4) Uiso 1 1 d . . .
H32A H 0.474743 0.128620 0.332164 0.075 Uiso 1 1 calc R U .
H32B H 0.473816 0.101561 0.287355 0.075 Uiso 1 1 calc R U .
C33 C 0.5413(7) 0.0869(4) 0.3328(5) 0.067(4) Uiso 1 1 d . . .
H33A H 0.566477 0.074549 0.309622 0.081 Uiso 1 1 calc R U .
H33B H 0.566974 0.101370 0.354493 0.081 Uiso 1 1 calc R U .
C34 C 0.5084(7) 0.0550(5) 0.3585(6) 0.074(4) Uiso 1 1 d . . .
H34A H 0.478008 0.043265 0.338238 0.089 Uiso 1 1 calc R U .
H34B H 0.488783 0.066539 0.385227 0.089 Uiso 1 1 calc R U .
C35 C 0.5516(8) 0.0233(5) 0.3743(6) 0.079(5) Uiso 1 1 d . . .
H35A H 0.572043 0.012591 0.347421 0.094 Uiso 1 1 calc R U .
H35B H 0.581465 0.035204 0.394864 0.094 Uiso 1 1 calc R U .
C36 C 0.5214(8) -0.0100(5) 0.3992(7) 0.086(5) Uiso 1 1 d . . .
H36A H 0.505875 0.000287 0.428155 0.104 Uiso 1 1 calc R U .
H36B H 0.487596 -0.018898 0.380290 0.104 Uiso 1 1 calc R U .
C37 C 0.5595(8) -0.0450(5) 0.4098(6) 0.080(5) Uiso 1 1 d . . .
H37A H 0.596222 -0.035774 0.424600 0.096 Uiso 1 1 calc R U .
H37B H 0.569854 -0.058009 0.380830 0.096 Uiso 1 1 calc R U .
C38 C 0.5297(8) -0.0754(5) 0.4415(6) 0.085(5) Uiso 1 1 d . . .
H38A H 0.556569 -0.097349 0.447157 0.128 Uiso 1 1 calc R U .
H38B H 0.520158 -0.062870 0.470574 0.128 Uiso 1 1 calc R U .
H38C H 0.493770 -0.085122 0.426772 0.128 Uiso 1 1 calc R U .
C41 C 0.5459(7) 0.1961(5) 0.2247(5) 0.067(4) Uiso 1 1 d . . .
H41A H 0.573315 0.207580 0.247532 0.081 Uiso 1 1 calc R U .
H41B H 0.568557 0.177773 0.205643 0.081 Uiso 1 1 calc R U .
C42 C 0.5231(7) 0.2287(5) 0.1945(6) 0.068(4) Uiso 1 1 d . . .
H42A H 0.500240 0.247778 0.212458 0.082 Uiso 1 1 calc R U .
H42B H 0.497830 0.218107 0.169714 0.082 Uiso 1 1 calc R U .
C43 C 0.5774(9) 0.2481(6) 0.1751(7) 0.092(6) Uiso 1 1 d . . .
H43A H 0.605181 0.254232 0.200355 0.110 Uiso 1 1 calc R U .
H43B H 0.596931 0.229433 0.154322 0.110 Uiso 1 1 calc R U .
C44 C 0.5633(12) 0.2855(8) 0.1491(9) 0.128(9) Uiso 1 1 d . . .
H44A H 0.597806 0.292952 0.130933 0.153 Uiso 1 1 calc R U .
H44B H 0.530585 0.280159 0.127390 0.153 Uiso 1 1 calc R U .
C45 C 0.5474(13) 0.3183(8) 0.1777(10) 0.138(10) Uiso 1 1 d . . .
H45A H 0.570801 0.316863 0.206363 0.165 Uiso 1 1 calc R U .
H45B H 0.505710 0.315560 0.185789 0.165 Uiso 1 1 calc R U .
C46 C 0.5563(13) 0.3596(9) 0.1564(10) 0.147(10) Uiso 1 1 d . . .
H46A H 0.597461 0.362552 0.146840 0.176 Uiso 1 1 calc R U .
H46B H 0.530776 0.362437 0.128952 0.176 Uiso 1 1 calc R U .
C47 C 0.5420(15) 0.3905(9) 0.1897(12) 0.170(13) Uiso 1 1 d D . .
H47A H 0.569001 0.388419 0.216409 0.204 Uiso 1 1 calc R U .
H47B H 0.501628 0.386494 0.200594 0.204 Uiso 1 1 calc R U .
C48 C 0.5470(16) 0.4308(10) 0.1692(12) 0.204(16) Uiso 1 1 d D . .
H48A H 0.537294 0.450544 0.192171 0.306 Uiso 1 1 calc R U .
H48B H 0.587176 0.435006 0.158906 0.306 Uiso 1 1 calc R U .
H48C H 0.519849 0.433083 0.143102 0.306 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S1 Au1 Pt1 159.54(8) . .
S1 Au1 Au3 140.00(8) . .
Pt1 Au1 Au3 58.731(19) . .
S1 Au1 Au2 118.47(8) . .
Pt1 Au1 Au2 58.310(19) . .
Au3 Au1 Au2 60.50(2) . .
S1 Au1 Au4 132.25(8) . .
Pt1 Au1 Au4 58.120(16) . .
Au3 Au1 Au4 61.57(2) . .
Au2 Au1 Au4 108.87(3) . .
S1 Au1 Au5 108.51(8) . .
Pt1 Au1 Au5 58.467(15) . .
Au3 Au1 Au5 109.40(2) . .
Au2 Au1 Au5 107.09(2) . .
Au4 Au1 Au5 60.10(2) . .
S1 Au1 Au6 102.10(8) . .
Pt1 Au1 Au6 58.076(17) . .
Au3 Au1 Au6 108.16(3) . .
Au2 Au1 Au6 59.53(2) . .
Au4 Au1 Au6 106.89(3) . .
Au5 Au1 Au6 58.51(2) . .
S1 Au1 Au7 47.85(8) . .
Pt1 Au1 Au7 112.67(2) . .
Au3 Au1 Au7 170.52(3) . .
Au2 Au1 Au7 112.35(3) . .
Au4 Au1 Au7 118.68(3) . .
Au5 Au1 Au7 65.57(2) . .
Au6 Au1 Au7 62.41(2) . .
S1 Au1 Au10 88.63(8) . .
Pt1 Au1 Au10 110.82(2) . .
Au3 Au1 Au10 64.42(2) . .
Au2 Au1 Au10 118.94(2) . .
Au4 Au1 Au10 62.11(2) . .
Au5 Au1 Au10 114.28(2) . .
Au6 Au1 Au10 168.48(2) . .
Au7 Au1 Au10 124.70(3) . .
S1 Au1 Au9 84.62(8) . .
Pt1 Au1 Au9 107.51(2) . .
Au3 Au1 Au9 59.271(19) . .
Au2 Au1 Au9 60.848(18) . .
Au4 Au1 Au9 114.92(2) . .
Au5 Au1 Au9 165.94(2) . .
Au6 Au1 Au9 114.86(2) . .
Au7 Au1 Au9 124.22(2) . .
Au10 Au1 Au9 69.90(2) . .
S4 Au2 Pt1 157.26(8) . .
S4 Au2 Au4 143.50(8) . 7_656
Pt1 Au2 Au4 59.083(19) . 7_656
S4 Au2 Au6 123.46(8) . .
Pt1 Au2 Au6 58.35(2) . .
Au4 Au2 Au6 60.76(2) 7_656 .
S4 Au2 Au3 104.13(8) . .
Pt1 Au2 Au3 58.051(18) . .
Au4 Au2 Au3 108.32(2) 7_656 .
Au6 Au2 Au3 107.78(2) . .
S4 Au2 Au1 101.70(8) . .
Pt1 Au2 Au1 57.940(17) . .
Au4 Au2 Au1 109.03(3) 7_656 .
Au6 Au2 Au1 60.61(2) . .
Au3 Au2 Au1 58.933(19) . .
S4 Au2 Au5 128.01(8) . 7_656
Pt1 Au2 Au5 58.036(15) . 7_656
Au4 Au2 Au5 60.78(2) 7_656 7_656
Au6 Au2 Au5 108.42(2) . 7_656
Au3 Au2 Au5 58.96(2) . 7_656
Au1 Au2 Au5 106.51(3) . 7_656
S4 Au2 Au11 85.45(8) . 7_656
Pt1 Au2 Au11 114.02(2) . 7_656
Au4 Au2 Au11 66.23(2) 7_656 7_656
Au6 Au2 Au11 119.64(2) . 7_656
Au3 Au2 Au11 114.58(2) . 7_656
Au1 Au2 Au11 171.19(2) . 7_656
Au5 Au2 Au11 64.77(2) 7_656 7_656
S4 Au2 Au9 47.78(8) . .
Pt1 Au2 Au9 109.95(2) . .
Au4 Au2 Au9 168.19(2) 7_656 .
Au6 Au2 Au9 118.85(3) . .
Au3 Au2 Au9 60.039(19) . .
Au1 Au2 Au9 64.25(2) . .
Au5 Au2 Au9 110.62(3) 7_656 .
Au11 Au2 Au9 118.96(3) 7_656 .
S4 Au2 Au12 85.62(8) . .
Pt1 Au2 Au12 111.26(2) . .
Au4 Au2 Au12 64.014(19) 7_656 .
Au6 Au2 Au12 62.081(19) . .
Au3 Au2 Au12 169.12(2) . .
Au1 Au2 Au12 114.89(2) . .
Au5 Au2 Au12 118.69(2) 7_656 .
Au11 Au2 Au12 70.427(19) 7_656 .
Au9 Au2 Au12 127.18(2) . .
S3 Au3 Pt1 155.85(9) 7_656 .
S3 Au3 Au1 144.17(9) 7_656 .
Pt1 Au3 Au1 58.597(18) . .
S3 Au3 Au5 104.44(9) 7_656 7_656
Pt1 Au3 Au5 58.870(15) . 7_656
Au1 Au3 Au5 109.49(3) . 7_656
S3 Au3 Au6 98.64(9) 7_656 7_656
Pt1 Au3 Au6 58.438(19) . 7_656
Au1 Au3 Au6 108.22(3) . 7_656
Au5 Au3 Au6 59.28(2) 7_656 7_656
S3 Au3 Au2 132.27(9) 7_656 .
Pt1 Au3 Au2 58.290(17) . .
Au1 Au3 Au2 60.56(2) . .
Au5 Au3 Au2 61.069(19) 7_656 .
Au6 Au3 Au2 108.07(2) 7_656 .
S3 Au3 Au4 119.90(9) 7_656 .
Pt1 Au3 Au4 57.55(2) . .
Au1 Au3 Au4 60.07(2) . .
Au5 Au3 Au4 107.01(2) 7_656 .
Au6 Au3 Au4 59.27(2) 7_656 .
Au2 Au3 Au4 107.75(2) . .
S3 Au3 Au9 89.55(9) 7_656 .
Pt1 Au3 Au9 112.89(2) . .
Au1 Au3 Au9 66.01(2) . .
Au5 Au3 Au9 115.09(3) 7_656 .
Au6 Au3 Au9 170.97(2) 7_656 .
Au2 Au3 Au9 63.24(2) . .
Au4 Au3 Au9 119.57(3) . .
S3 Au3 Au10 86.48(9) 7_656 .
Pt1 Au3 Au10 108.51(2) . .
Au1 Au3 Au10 61.66(2) . .
Au5 Au3 Au10 167.01(2) 7_656 .
Au6 Au3 Au10 112.77(2) 7_656 .
Au2 Au3 Au10 116.54(2) . .
Au4 Au3 Au10 60.727(18) . .
Au9 Au3 Au10 71.30(2) . .
S3 Au3 Au8 46.03(9) 7_656 7_656
Pt1 Au3 Au8 110.48(2) . 7_656
Au1 Au3 Au8 168.41(3) . 7_656
Au5 Au3 Au8 63.56(2) 7_656 7_656
Au6 Au3 Au8 60.45(2) 7_656 7_656
Au2 Au3 Au8 118.63(2) . 7_656
Au4 Au3 Au8 111.79(2) . 7_656
Au9 Au3 Au8 124.87(3) . 7_656
Au10 Au3 Au8 123.28(3) . 7_656
S6 Au4 Pt1 155.74(9) . .
S6 Au4 Au2 142.01(8) . 7_656
Pt1 Au4 Au2 59.303(18) . 7_656
S6 Au4 Au6 135.12(8) . 7_656
Pt1 Au4 Au6 58.473(17) . 7_656
Au2 Au4 Au6 60.91(2) 7_656 7_656
S6 Au4 Au1 98.11(9) . .
Pt1 Au4 Au1 57.961(19) . .
Au2 Au4 Au1 109.27(2) 7_656 .
Au6 Au4 Au1 106.93(2) 7_656 .
S6 Au4 Au5 115.62(8) . .
Pt1 Au4 Au5 58.370(19) . .
Au2 Au4 Au5 61.57(2) 7_656 .
Au6 Au4 Au5 109.14(2) 7_656 .
Au1 Au4 Au5 59.96(2) . .
S6 Au4 Au3 108.42(8) . .
Pt1 Au4 Au3 57.526(16) . .
Au2 Au4 Au3 108.26(3) 7_656 .
Au6 Au4 Au3 59.390(18) 7_656 .
Au1 Au4 Au3 58.360(19) . .
Au5 Au4 Au3 106.74(3) . .
S6 Au4 Au10 47.61(8) . .
Pt1 Au4 Au10 110.73(2) . .
Au2 Au4 Au10 170.03(2) 7_656 .
Au6 Au4 Au10 115.20(3) 7_656 .
Au1 Au4 Au10 62.15(2) . .
Au5 Au4 Au10 114.21(2) . .
Au3 Au4 Au10 63.41(2) . .
S6 Au4 Au12 92.87(9) . 7_656
Pt1 Au4 Au12 110.73(2) . 7_656
Au2 Au4 Au12 63.14(2) 7_656 7_656
Au6 Au4 Au12 61.814(19) 7_656 7_656
Au1 Au4 Au12 168.22(2) . 7_656
Au5 Au4 Au12 118.60(3) . 7_656
Au3 Au4 Au12 113.99(2) . 7_656
Au10 Au4 Au12 124.36(2) . 7_656
S6 Au4 Au11 83.50(8) . .
Pt1 Au4 Au11 109.87(2) . .
Au2 Au4 Au11 60.94(2) 7_656 .
Au6 Au4 Au11 115.17(2) 7_656 .
Au1 Au4 Au11 117.04(2) . .
Au5 Au4 Au11 63.12(2) . .
Au3 Au4 Au11 167.39(2) . .
Au10 Au4 Au11 126.53(3) . .
Au12 Au4 Au11 68.307(19) 7_656 .
S7 Au5 Pt1 154.85(8) . .
S7 Au5 Au6 146.32(8) . .
Pt1 Au5 Au6 58.780(17) . .
S7 Au5 Au3 126.90(9) . 7_656
Pt1 Au5 Au3 58.321(18) . 7_656
Au6 Au5 Au3 60.74(2) . 7_656
S7 Au5 Au1 124.61(9) . .
Pt1 Au5 Au1 57.799(19) . .
Au6 Au5 Au1 61.06(2) . .
Au3 Au5 Au1 108.49(2) 7_656 .
S7 Au5 Au4 100.05(8) . .
Pt1 Au5 Au4 57.862(16) . .
Au6 Au5 Au4 108.79(3) . .
Au3 Au5 Au4 106.61(2) 7_656 .
Au1 Au5 Au4 59.94(2) . .
S7 Au5 Au2 101.54(8) . 7_656
Pt1 Au5 Au2 57.739(18) . 7_656
Au6 Au5 Au2 108.35(3) . 7_656
Au3 Au5 Au2 59.97(2) 7_656 7_656
Au1 Au5 Au2 106.14(2) . 7_656
Au4 Au5 Au2 57.654(19) . 7_656
S7 Au5 Au8 92.03(8) . .
Pt1 Au5 Au8 109.74(2) . .
Au6 Au5 Au8 60.71(2) . .
Au3 Au5 Au8 63.186(19) 7_656 .
Au1 Au5 Au8 114.97(2) . .
Au4 Au5 Au8 167.61(2) . .
Au2 Au5 Au8 117.32(2) 7_656 .
S7 Au5 Au11 45.40(8) . .
Pt1 Au5 Au11 109.67(2) . .
Au6 Au5 Au11 167.96(2) . .
Au3 Au5 Au11 111.38(2) 7_656 .
Au1 Au5 Au11 117.24(2) . .
Au4 Au5 Au11 63.37(2) . .
Au2 Au5 Au11 59.98(2) 7_656 .
Au8 Au5 Au11 125.68(3) . .
S7 Au5 Au7 91.75(8) . .
Pt1 Au5 Au7 107.64(2) . .
Au6 Au5 Au7 61.13(2) . .
Au3 Au5 Au7 116.68(3) 7_656 .
Au1 Au5 Au7 60.095(18) . .
Au4 Au5 Au7 113.73(3) . .
Au2 Au5 Au7 165.11(2) 7_656 .
Au8 Au5 Au7 68.28(2) . .
Au11 Au5 Au7 129.61(2) . .
S8 Au6 Pt1 156.31(8) . .
S8 Au6 Au5 141.80(8) . .
Pt1 Au6 Au5 59.029(19) . .
S8 Au6 Au4 98.43(8) . 7_656
Pt1 Au6 Au4 58.203(15) . 7_656
Au5 Au6 Au4 109.24(2) . 7_656
S8 Au6 Au3 116.68(8) . 7_656
Pt1 Au6 Au3 58.140(17) . 7_656
Au5 Au6 Au3 59.99(2) . 7_656
Au4 Au6 Au3 61.34(2) 7_656 7_656
S8 Au6 Au2 107.92(8) . .
Pt1 Au6 Au2 58.297(16) . .
Au5 Au6 Au2 108.90(3) . .
Au4 Au6 Au2 58.330(18) 7_656 .
Au3 Au6 Au2 107.77(3) 7_656 .
S8 Au6 Au1 135.67(8) . .
Pt1 Au6 Au1 57.654(19) . .
Au5 Au6 Au1 60.43(2) . .
Au4 Au6 Au1 106.50(2) 7_656 .
Au3 Au6 Au1 107.42(3) 7_656 .
Au2 Au6 Au1 59.86(2) . .
S8 Au6 Au8 78.82(8) . .
Pt1 Au6 Au8 113.84(2) . .
Au5 Au6 Au8 65.41(2) . .
Au4 Au6 Au8 117.14(2) 7_656 .
Au3 Au6 Au8 64.70(2) 7_656 .
Au2 Au6 Au8 171.97(3) . .
Au1 Au6 Au8 118.51(2) . .
S8 Au6 Au7 91.14(8) . .
Pt1 Au6 Au7 111.58(2) . .
Au5 Au6 Au7 65.877(19) . .
Au4 Au6 Au7 168.07(2) 7_656 .
Au3 Au6 Au7 120.29(3) 7_656 .
Au2 Au6 Au7 111.92(2) . .
Au1 Au6 Au7 61.568(19) . .
Au8 Au6 Au7 71.608(19) . .
S8 Au6 Au12 47.08(8) . .
Pt1 Au6 Au12 112.03(2) . .
Au5 Au6 Au12 171.02(2) . .
Au4 Au6 Au12 63.643(19) 7_656 .
Au3 Au6 Au12 117.24(3) 7_656 .
Au2 Au6 Au12 63.06(2) . .
Au1 Au6 Au12 115.08(3) . .
Au8 Au6 Au12 122.12(3) . .
Au7 Au6 Au12 119.91(2) . .
S2 Au7 S1 172.13(12) . .
S2 Au7 Au1 137.34(10) . .
S1 Au7 Au1 49.44(8) . .
S2 Au7 Au6 86.26(9) . .
S1 Au7 Au6 97.79(9) . .
Au1 Au7 Au6 56.027(18) . .
S2 Au7 Au5 88.34(9) . .
S1 Au7 Au5 99.49(8) . .
Au1 Au7 Au5 54.34(2) . .
Au6 Au7 Au5 52.991(19) . .
S2 Au8 S3 173.58(12) . .
S2 Au8 Au6 87.76(9) . .
S3 Au8 Au6 95.14(9) . .
S2 Au8 Au3 137.50(9) . 7_656
S3 Au8 Au3 47.78(8) . 7_656
Au6 Au8 Au3 54.852(17) . 7_656
S2 Au8 Au5 89.89(9) . .
S3 Au8 Au5 96.45(8) . .
Au6 Au8 Au5 53.876(17) . .
Au3 Au8 Au5 53.251(18) 7_656 .
S5 Au9 S4 171.43(12) . .
S5 Au9 Au3 85.42(9) . .
S4 Au9 Au3 103.06(8) . .
S5 Au9 Au2 138.34(9) . .
S4 Au9 Au2 49.99(8) . .
Au3 Au9 Au2 56.72(2) . .
S5 Au9 Au1 90.48(9) . .
S4 Au9 Au1 95.47(8) . .
Au3 Au9 Au1 54.718(18) . .
Au2 Au9 Au1 54.906(18) . .
S5 Au10 S6 173.53(12) . .
S5 Au10 Au4 135.97(9) . .
S6 Au10 Au4 49.06(8) . .
S5 Au10 Au1 92.63(9) . .
S6 Au10 Au1 93.84(8) . .
Au4 Au10 Au1 55.738(18) . .
S5 Au10 Au3 81.27(9) . .
S6 Au10 Au3 102.52(9) . .
Au4 Au10 Au3 55.86(2) . .
Au1 Au10 Au3 53.920(16) . .
S7 Au11 S9 174.79(12) . 7_656
S7 Au11 Au2 99.07(8) . 7_656
S9 Au11 Au2 84.97(9) 7_656 7_656
S7 Au11 Au5 47.56(8) . .
S9 Au11 Au5 137.39(9) 7_656 .
Au2 Au11 Au5 55.247(17) 7_656 .
S7 Au11 Au4 93.15(8) . .
S9 Au11 Au4 91.92(8) 7_656 .
Au2 Au11 Au4 52.830(16) 7_656 .
Au5 Au11 Au4 53.516(17) . .
S9 Au12 S8 172.82(12) . .
S9 Au12 Au6 137.18(9) . .
S8 Au12 Au6 49.79(8) . .
S9 Au12 Au2 83.70(9) . .
S8 Au12 Au2 102.59(8) . .
Au6 Au12 Au2 54.86(2) . .
S9 Au12 Au4 93.66(8) . 7_656
S8 Au12 Au4 92.93(8) . 7_656
Au6 Au12 Au4 54.54(2) . 7_656
Au2 Au12 Au4 52.846(19) . 7_656
Au1 Pt1 Au1 180.0 7_656 .
Au1 Pt1 Au3 117.327(16) 7_656 .
Au1 Pt1 Au3 62.672(16) . .
Au1 Pt1 Au3 62.671(16) 7_656 7_656
Au1 Pt1 Au3 117.330(16) . 7_656
Au3 Pt1 Au3 179.998(11) . 7_656
Au1 Pt1 Au4 63.919(18) 7_656 7_656
Au1 Pt1 Au4 116.081(19) . 7_656
Au3 Pt1 Au4 115.082(18) . 7_656
Au3 Pt1 Au4 64.918(18) 7_656 7_656
Au1 Pt1 Au4 116.081(18) 7_656 .
Au1 Pt1 Au4 63.918(18) . .
Au3 Pt1 Au4 64.920(19) . .
Au3 Pt1 Au4 115.080(18) 7_656 .
Au4 Pt1 Au4 180.0 7_656 .
Au1 Pt1 Au2 116.249(16) 7_656 .
Au1 Pt1 Au2 63.750(16) . .
Au3 Pt1 Au2 63.66(2) . .
Au3 Pt1 Au2 116.34(2) 7_656 .
Au4 Pt1 Au2 61.614(18) 7_656 .
Au4 Pt1 Au2 118.387(18) . .
Au1 Pt1 Au2 63.750(16) 7_656 7_656
Au1 Pt1 Au2 116.251(16) . 7_656
Au3 Pt1 Au2 116.34(2) . 7_656
Au3 Pt1 Au2 63.66(2) 7_656 7_656
Au4 Pt1 Au2 118.386(18) 7_656 7_656
Au4 Pt1 Au2 61.613(18) . 7_656
Au2 Pt1 Au2 180.0 . 7_656
Au1 Pt1 Au6 115.730(17) 7_656 .
Au1 Pt1 Au6 64.271(17) . .
Au3 Pt1 Au6 116.577(18) . .
Au3 Pt1 Au6 63.425(18) 7_656 .
Au4 Pt1 Au6 63.32(2) 7_656 .
Au4 Pt1 Au6 116.67(2) . .
Au2 Pt1 Au6 63.350(19) . .
Au2 Pt1 Au6 116.652(19) 7_656 .
Au1 Pt1 Au6 64.269(17) 7_656 7_656
Au1 Pt1 Au6 115.731(17) . 7_656
Au3 Pt1 Au6 63.424(18) . 7_656
Au3 Pt1 Au6 116.574(18) 7_656 7_656
Au4 Pt1 Au6 116.67(2) 7_656 7_656
Au4 Pt1 Au6 63.33(2) . 7_656
Au2 Pt1 Au6 116.651(19) . 7_656
Au2 Pt1 Au6 63.347(19) 7_656 7_656
Au6 Pt1 Au6 180.0 . 7_656
Au1 Pt1 Au5 116.27(2) 7_656 .
Au1 Pt1 Au5 63.73(2) . .
Au3 Pt1 Au5 117.19(2) . .
Au3 Pt1 Au5 62.81(2) 7_656 .
Au4 Pt1 Au5 116.230(18) 7_656 .
Au4 Pt1 Au5 63.768(18) . .
Au2 Pt1 Au5 115.77(2) . .
Au2 Pt1 Au5 64.227(19) 7_656 .
Au6 Pt1 Au5 62.191(17) . .
Au6 Pt1 Au5 117.809(17) 7_656 .
Au1 Pt1 Au5 63.73(2) 7_656 7_656
Au1 Pt1 Au5 116.27(2) . 7_656
Au3 Pt1 Au5 62.81(2) . 7_656
Au3 Pt1 Au5 117.19(2) 7_656 7_656
Au4 Pt1 Au5 63.772(18) 7_656 7_656
Au4 Pt1 Au5 116.230(18) . 7_656
Au2 Pt1 Au5 64.225(19) . 7_656
Au2 Pt1 Au5 115.77(2) 7_656 7_656
Au6 Pt1 Au5 117.810(17) . 7_656
Au6 Pt1 Au5 62.190(17) 7_656 7_656
Au5 Pt1 Au5 180.0 . 7_656
C1A S1 Au7 103.5(5) . .
C1A S1 Au1 109.0(5) . .
Au7 S1 Au1 82.71(11) . .
C2A S2 Au8 106.6(5) . .
C2A S2 Au7 105.6(5) . .
Au8 S2 Au7 104.51(14) . .
C3A S3 Au8 103.7(5) . .
C3A S3 Au3 112.3(5) . 7_656
Au8 S3 Au3 86.19(12) . 7_656
C4A S4 Au9 99.5(4) . .
C4A S4 Au2 105.5(4) . .
Au9 S4 Au2 82.23(10) . .
C5A S5 Au9 102.2(5) . .
C5A S5 Au10 104.1(5) . .
Au9 S5 Au10 103.30(13) . .
C6A S6 Au10 104.7(5) . .
C6A S6 Au4 111.7(5) . .
Au10 S6 Au4 83.33(11) . .
C7A S7 Au11 102.0(5) . .
C7A S7 Au5 101.7(4) . .
Au11 S7 Au5 87.05(11) . .
C8A S8 Au12 106.9(5) . .
C8A S8 Au6 109.0(4) . .
Au12 S8 Au6 83.13(10) . .
C9A S9 Au12 106.2(5) . .
C9A S9 Au11 106.1(4) . 7_656
Au12 S9 Au11 102.82(13) . 7_656
C1B C1A S1 112.4(10) . .
C1C C1B C1A 110.6(11) . .
C1D C1C C1H 120.0 . .
C1D C1C C1B 118.7(9) . .
C1H C1C C1B 121.3(9) . .
C1C C1D C1E 120.0 . .
C1F C1E C1D 120.0 . .
C1E C1F C1G 120.0 . .
C1H C1G C1F 120.0 . .
C1G C1H C1C 120.0 . .
C2B C2A S2 109.2(11) . .
C2A C2B C2C 112.8(13) . .
C2D C2C C2H 120.0 . .
C2D C2C C2B 120.9(10) . .
C2H C2C C2B 119.0(10) . .
C2E C2D C2C 120.0 . .
C2D C2E C2F 120.0 . .
C2E C2F C2G 120.0 . .
C2H C2G C2F 120.0 . .
C2G C2H C2C 120.0 . .
C3B C3A S3 117.2(10) . .
C3A C3B C3C 108.6(11) . .
C3D C3C C3H 120.0 . .
C3D C3C C3B 118.8(9) . .
C3H C3C C3B 121.0(9) . .
C3E C3D C3C 120.0 . .
C3F C3E C3D 120.0 . .
C3E C3F C3G 120.0 . .
C3H C3G C3F 120.0 . .
C3G C3H C3C 120.0 . .
C4B C4A S4 111.8(9) . .
C4A C4B C4C 115.1(10) . .
C4D C4C C4H 120.0 . .
C4D C4C C4B 119.4(8) . .
C4H C4C C4B 120.6(8) . .
C4C C4D C4E 120.0 . .
C4F C4E C4D 120.0 . .
C4E C4F C4G 120.0 . .
C4H C4G C4F 120.0 . .
C4G C4H C4C 120.0 . .
C5B C5A S5 111.6(10) . .
C5C C5B C5A 112.1(11) . .
C5D C5C C5H 120.0 . .
C5D C5C C5B 119.2(9) . .
C5H C5C C5B 120.6(9) . .
C5E C5D C5C 120.0 . .
C5D C5E C5F 120.0 . .
C5E C5F C5G 120.0 . .
C5H C5G C5F 120.0 . .
C5G C5H C5C 120.0 . .
C6B C6A S6 117.3(10) . .
C6A C6B C6C 108.9(11) . .
C6D C6C C6H 120.0 . .
C6D C6C C6B 119.0(9) . .
C6H C6C C6B 121.0(9) . .
C6E C6D C6C 120.0 . .
C6D C6E C6F 120.0 . .
C6G C6F C6E 120.0 . .
C6F C6G C6H 120.0 . .
C6G C6H C6C 120.0 . .
C7B C7A S7 113.7(10) . .
C7C C7B C7A 112.6(11) . .
C7D C7C C7H 120.0 . .
C7D C7C C7B 120.5(8) . .
C7H C7C C7B 119.5(8) . .
C7E C7D C7C 120.0 . .
C7D C7E C7F 120.0 . .
C7G C7F C7E 120.0 . .
C7H C7G C7F 120.0 . .
C7G C7H C7C 120.0 . .
C8B C8A S8 115.2(11) . .
C8C C8B C8A 114.7(13) . .
C8D C8C C8H 120.0 . .
C8D C8C C8B 120.0(9) . .
C8H C8C C8B 119.6(9) . .
C8C C8D C8E 120.0 . .
C8F C8E C8D 120.0 . .
C8E C8F C8G 120.0 . .
C8H C8G C8F 120.0 . .
C8G C8H C8C 120.0 . .
C9B C9A S9 110.8(10) . .
C9C C9B C9A 112.3(11) . .
C9D C9C C9H 120.0 . .
C9D C9C C9B 120.6(8) . .
C9H C9C C9B 119.4(8) . .
C9E C9D C9C 120.0 . .
C9F C9E C9D 120.0 . .
C9E C9F C9G 120.0 . .
C9H C9G C9F 120.0 . .
C9G C9H C9C 120.0 . .
C21 N10 C21 109.2(16) . 2_755
C21 N10 C11 111.6(8) . .
C21 N10 C11 107.2(8) 2_755 .
C21 N10 C11 107.2(8) . 2_755
C21 N10 C11 111.6(8) 2_755 2_755
C11 N10 C11 110.1(16) . 2_755
N10 C11 C12 116.2(12) . .
C13 C12 C11 112.2(13) . .
C12 C13 C14 108.8(13) . .
C15 C14 C13 111.5(15) . .
C16 C15 C14 115.5(17) . .
C15 C16 C17 112.1(16) . .
C16 C17 C18 109.9(16) . .
N10 C21 C22 116.9(12) . .
C23 C22 C21 110.5(14) . .
C22 C23 C24 109.6(14) . .
C25 C24 C23 111.6(16) . .
C26 C25 C24 116(2) . .
C25 C26 C27 113(3) . .
C28 C27 C26 117(3) . .
C41 N30 C41 116.5(16) . 2_655
C41 N30 C31 104.6(8) . .
C41 N30 C31 110.3(9) 2_655 .
C41 N30 C31 110.3(9) . 2_655
C41 N30 C31 104.6(8) 2_655 2_655
C31 N30 C31 110.7(16) . 2_655
N30 C31 C32 115.3(12) . .
C33 C32 C31 109.6(12) . .
C34 C33 C32 112.0(13) . .
C33 C34 C35 109.4(14) . .
C36 C35 C34 112.1(15) . .
C37 C36 C35 115.2(16) . .
C36 C37 C38 113.3(15) . .
C42 C41 N30 116.1(13) . .
C41 C42 C43 105.3(14) . .
C44 C43 C42 112.6(18) . .
C45 C44 C43 114(2) . .
C44 C45 C46 116(3) . .
C47 C46 C45 110(3) . .
C46 C47 C48 112(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 S1 2.379(3) .
Au1 Pt1 2.7471(7) .
Au1 Au3 2.8593(8) .
Au1 Au2 2.9072(8) .
Au1 Au4 2.9107(9) .
Au1 Au5 2.9112(10) .
Au1 Au6 2.9292(9) .
Au1 Au7 3.1062(8) .
Au1 Au10 3.1139(9) .
Au1 Au9 3.2001(11) .
Au2 S4 2.399(3) .
Au2 Pt1 2.7581(7) .
Au2 Au4 2.8219(9) 7_656
Au2 Au6 2.8975(9) .
Au2 Au3 2.9054(10) .
Au2 Au5 2.9371(9) 7_656
Au2 Au11 3.0955(9) 7_656
Au2 Au9 3.1030(9) .
Au2 Au12 3.1586(10) .
Au3 S3 2.377(3) 7_656
Au3 Pt1 2.7510(7) .
Au3 Au5 2.8754(9) 7_656
Au3 Au6 2.8968(9) 7_656
Au3 Au4 2.9534(9) .
Au3 Au9 3.0109(9) .
Au3 Au10 3.1911(10) .
Au3 Au8 3.2027(9) 7_656
Au4 S6 2.367(3) .
Au4 Pt1 2.7518(7) .
Au4 Au6 2.8933(9) 7_656
Au4 Au5 2.9151(9) .
Au4 Au10 3.1127(9) .
Au4 Au12 3.1827(9) 7_656
Au4 Au11 3.2409(10) .
Au5 S7 2.390(3) .
Au5 Pt1 2.7671(7) .
Au5 Au6 2.8545(9) .
Au5 Au8 3.2135(10) .
Au5 Au11 3.2338(10) .
Au5 Au7 3.2624(9) .
Au6 S8 2.408(3) .
Au6 Pt1 2.7598(7) .
Au6 Au8 3.0821(10) .
Au6 Au7 3.1304(10) .
Au6 Au12 3.1307(9) .
Au7 S2 2.308(4) .
Au7 S1 2.322(3) .
Au8 S2 2.288(4) .
Au8 S3 2.310(4) .
Au9 S5 2.305(3) .
Au9 S4 2.319(3) .
Au10 S5 2.307(3) .
Au10 S6 2.315(3) .
Au11 S7 2.305(3) .
Au11 S9 2.313(3) 7_656
Au12 S9 2.301(3) .
Au12 S8 2.309(3) .
S1 C1A 1.820(14) .
S2 C2A 1.825(15) .
S3 C3A 1.817(14) .
S4 C4A 1.822(13) .
S5 C5A 1.840(14) .
S6 C6A 1.825(13) .
S7 C7A 1.828(12) .
S8 C8A 1.821(15) .
S9 C9A 1.827(13) .
C1A C1B 1.557(19) .
C1B C1C 1.525(18) .
C1C C1D 1.3900 .
C1C C1H 1.3900 .
C1D C1E 1.3900 .
C1E C1F 1.3900 .
C1F C1G 1.3900 .
C1G C1H 1.3900 .
C2A C2B 1.51(2) .
C2B C2C 1.540(17) .
C2C C2D 1.3900 .
C2C C2H 1.3900 .
C2D C2E 1.3900 .
C2E C2F 1.3900 .
C2F C2G 1.3900 .
C2G C2H 1.3900 .
C3A C3B 1.52(2) .
C3B C3C 1.541(17) .
C3C C3D 1.3900 .
C3C C3H 1.3900 .
C3D C3E 1.3900 .
C3E C3F 1.3900 .
C3F C3G 1.3900 .
C3G C3H 1.3900 .
C4A C4B 1.521(18) .
C4B C4C 1.528(14) .
C4C C4D 1.3900 .
C4C C4H 1.3900 .
C4D C4E 1.3900 .
C4E C4F 1.3900 .
C4F C4G 1.3900 .
C4G C4H 1.3900 .
C5A C5B 1.546(19) .
C5B C5C 1.496(15) .
C5C C5D 1.3900 .
C5C C5H 1.3900 .
C5D C5E 1.3900 .
C5E C5F 1.3900 .
C5F C5G 1.3900 .
C5G C5H 1.3900 .
C6A C6B 1.505(19) .
C6B C6C 1.531(16) .
C6C C6D 1.3900 .
C6C C6H 1.3900 .
C6D C6E 1.3900 .
C6E C6F 1.3900 .
C6F C6G 1.3900 .
C6G C6H 1.3900 .
C7A C7B 1.540(19) .
C7B C7C 1.517(16) .
C7C C7D 1.3900 .
C7C C7H 1.3900 .
C7D C7E 1.3900 .
C7E C7F 1.3900 .
C7F C7G 1.3900 .
C7G C7H 1.3900 .
C8A C8B 1.532(19) .
C8B C8C 1.532(17) .
C8C C8D 1.3900 .
C8C C8H 1.3900 .
C8D C8E 1.3900 .
C8E C8F 1.3900 .
C8F C8G 1.3900 .
C8G C8H 1.3900 .
C9A C9B 1.544(18) .
C9B C9C 1.518(16) .
C9C C9D 1.3900 .
C9C C9H 1.3900 .
C9D C9E 1.3900 .
C9E C9F 1.3900 .
C9F C9G 1.3900 .
C9G C9H 1.3900 .
N10 C21 1.480(17) .
N10 C21 1.480(17) 2_755
N10 C11 1.493(18) .
N10 C11 1.493(18) 2_755
C11 C12 1.55(2) .
C12 C13 1.53(2) .
C13 C14 1.54(2) .
C14 C15 1.52(2) .
C15 C16 1.48(3) .
C16 C17 1.53(2) .
C17 C18 1.55(3) .
C21 C22 1.54(2) .
C22 C23 1.52(2) .
C23 C24 1.58(2) .
C24 C25 1.47(3) .
C25 C26 1.42(3) .
C26 C27 1.595(19) .
C27 C28 1.593(18) .
N30 C41 1.519(17) .
N30 C41 1.519(17) 2_655
N30 C31 1.534(17) .
N30 C31 1.534(17) 2_655
C31 C32 1.54(2) .
C32 C33 1.53(2) .
C33 C34 1.53(2) .
C34 C35 1.53(2) .
C35 C36 1.52(2) .
C36 C37 1.50(2) .
C37 C38 1.56(2) .
C41 C42 1.51(2) .
C42 C43 1.52(2) .
C43 C44 1.52(3) .
C44 C45 1.45(3) .
C45 C46 1.55(4) .
C46 C47 1.48(4) .
C47 C48 1.505(18) .
