#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:28:34 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179503 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/00/4340000.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_4340000
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Khasanov, Salavat S.'
'Otsuka, Akihiro'
'Ishikawa, Manabu'
'Yamochi, Hideki'
'Saito, Gunzi'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Formation of Hexagonal Fullerene Layers from Neutral and Negatively
 Charged Fullerenes in
 {(Ph3P)3Au(+)}2(C60(•-))2(C60)·C6H4Cl2 Containing Gold
 Cations with the C3v Symmetry.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6850
_journal_page_last               6855
_journal_paper_doi               10.1021/ic500689n
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '1.5(C60), C54 H45 P3 Au1, 0.5(C6 H4 Cl2)'
_chemical_formula_sum            'C147 H47 Au Cl P3'
_chemical_formula_weight         2138.17
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.000(2)
_cell_angle_gamma                120.000(8)
_cell_formula_units_Z            12
_cell_length_a                   17.1760(6)
_cell_length_b                   17.1760(4)
_cell_length_c                   101.643(11)
_cell_measurement_reflns_used    27038
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     25969(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       134
_diffrn_reflns_limit_l_min       -133
_diffrn_reflns_number            76013
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.326
_diffrn_reflns_theta_min         2.372
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
' SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       plate
_exptl_crystal_F_000             12840
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   0.77
_exptl_transmission_factor_min   0.69
_refine_diff_density_max         1.879
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         7629
_refine_ls_number_restraints     8317
_refine_ls_restrained_S_all      0.748
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0379
_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)+(0.0531P)²+95.8504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5367
_reflns_number_total             7629
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic500689n_si_002.cif
_cod_data_source_block           '_(Au(Ph3P)3)2_(C60)3_C6H4Cl2'
_cod_depositor_comments          'Adding full bibliography for 4340000.cif.'
_cod_original_cell_volume        25969(3)
_cod_database_code               4340000
#BEGIN Tags that were not found in dictionaries:
_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   0.781
_shelx_estimated_absorpt_t_max   0.881
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z+1/2'
'-x+y, -x, z'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z-1/2'
'x-y, x, -z'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x-y+2/3, x+1/3, -z+1/3'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x-y+1/3, x+2/3, -z+2/3'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
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 0.6667 0.33333 0.23397(2) 0.02345(7) Uani 1 3 d S T P . .
P11 P 0.50833(6) 0.23675(5) 0.23404(2) 0.02466(17) Uani 1 1 d . . . . .
C101 C 0.4634(2) 0.2125(2) 0.25074(3) 0.0258(6) Uani 1 1 d . . . . .
C102 C 0.3832(2) 0.1341(2) 0.25384(3) 0.0305(7) Uani 1 1 d . . . . .
H102 H 0.3513 0.0912 0.2471 0.037 Uiso 1 1 calc R U . . .
C103 C 0.3492(2) 0.1179(2) 0.26668(3) 0.0335(7) Uani 1 1 d . . . . .
H103 H 0.2945 0.0646 0.2687 0.040 Uiso 1 1 calc R U . . .
C104 C 0.3962(3) 0.1803(2) 0.27647(3) 0.0357(8) Uani 1 1 d . . . . .
H104 H 0.3739 0.1693 0.2852 0.043 Uiso 1 1 calc R U . . .
C105 C 0.4763(3) 0.2592(3) 0.27348(3) 0.0360(8) Uani 1 1 d . . . . .
H105 H 0.5078 0.3022 0.2802 0.043 Uiso 1 1 calc R U . . .
C106 C 0.5100(2) 0.2748(2) 0.26072(3) 0.0295(7) Uani 1 1 d . . . . .
H106 H 0.5648 0.3281 0.2588 0.035 Uiso 1 1 calc R U . . .
C107 C 0.4435(2) 0.2788(2) 0.22538(3) 0.0271(6) Uani 1 1 d . . . . .
C108 C 0.3641(2) 0.2694(2) 0.23040(3) 0.0336(7) Uani 1 1 d . . . . .
H108 H 0.3417 0.2401 0.2386 0.040 Uiso 1 1 calc R U . . .
C109 C 0.3172(2) 0.3026(3) 0.22347(4) 0.0392(8) Uani 1 1 d . . . . .
H109 H 0.2632 0.2967 0.2270 0.047 Uiso 1 1 calc R U . . .
C110 C 0.3492(2) 0.3443(2) 0.21142(3) 0.0357(8) Uani 1 1 d . . . . .
H110 H 0.3169 0.3667 0.2067 0.043 Uiso 1 1 calc R U . . .
C111 C 0.4275(3) 0.3534(2) 0.20633(3) 0.0352(8) Uani 1 1 d . . . . .
H111 H 0.4487 0.3818 0.1980 0.042 Uiso 1 1 calc R U . . .
C112 C 0.4760(2) 0.3215(2) 0.21321(3) 0.0326(7) Uani 1 1 d . . . . .
H112 H 0.5305 0.3287 0.2097 0.039 Uiso 1 1 calc R U . . .
C113 C 0.4712(2) 0.1260(2) 0.22704(3) 0.0286(7) Uani 1 1 d . . . . .
C114 C 0.4251(2) 0.0984(2) 0.21501(4) 0.0374(8) Uani 1 1 d . . . . .
H114 H 0.4078 0.1359 0.2105 0.045 Uiso 1 1 calc R U . . .
C115 C 0.4051(3) 0.0163(3) 0.20976(4) 0.0499(10) Uani 1 1 d . . . . .
H115 H 0.3751 -0.0020 0.2015 0.060 Uiso 1 1 calc R U . . .
C116 C 0.4283(3) -0.0396(3) 0.21635(4) 0.0487(10) Uani 1 1 d . . . . .
H116 H 0.4138 -0.0961 0.2127 0.058 Uiso 1 1 calc R U . . .
C117 C 0.4730(2) -0.0135(3) 0.22839(4) 0.0395(9) Uani 1 1 d . . . . .
H117 H 0.4878 -0.0525 0.2330 0.047 Uiso 1 1 calc R U . . .
C118 C 0.4956(2) 0.0697(2) 0.23359(3) 0.0321(7) Uani 1 1 d . . . . .
H118 H 0.5278 0.0887 0.2416 0.039 Uiso 1 1 calc R U . . .
C301 C 0.6057(3) 0.3652(3) 0.04690(5) 0.067(3) Uani 0.33333 1 d D U P A -1
C302 C 0.6644(3) 0.3343(3) 0.04963(5) 0.0739(11) Uani 0.33333 1 d D U P A -1
C303 C 0.6380(4) 0.2410(4) 0.04694(5) 0.081(3) Uani 0.33333 1 d D U P A -1
C304 C 0.5550(3) 0.1840(3) 0.04139(7) 0.074(3) Uani 0.33333 1 d D U P A -1
C305 C 0.4938(4) 0.2169(3) 0.03835(6) 0.070(3) Uani 0.33333 1 d D U P A -1
C306 C 0.5183(4) 0.3051(4) 0.04109(5) 0.068(3) Uani 0.33333 1 d D U P A -1
C307 C 0.6392(3) 0.4539(4) 0.04110(5) 0.071(3) Uani 0.33333 1 d D U P A -1
C308 C 0.7600(4) 0.3912(4) 0.04700(5) 0.082(3) Uani 0.33333 1 d D U P A -1
C309 C 0.7177(3) 0.2405(5) 0.04220(5) 0.086(2) Uani 0.33333 1 d D U P A -1
C310 C 0.5473(4) 0.1232(5) 0.03085(5) 0.080(3) Uani 0.33333 1 d D U P A -1
C311 C 0.4483(5) 0.1758(3) 0.02606(4) 0.0686(18) Uani 0.33333 1 d D U P A -1
C312 C 0.4978(5) 0.3565(3) 0.03174(5) 0.071(3) Uani 0.33333 1 d D U P A -1
C313 C 0.5725(3) 0.4486(4) 0.03176(5) 0.071(2) Uani 0.33333 1 d D U P A -1
C314 C 0.7298(3) 0.5071(4) 0.03835(6) 0.077(3) Uani 0.33333 1 d D U P A -1
C315 C 0.7919(3) 0.4754(4) 0.04151(7) 0.081(3) Uani 0.33333 1 d D U P A -1
C316 C 0.7923(5) 0.3325(4) 0.04219(6) 0.089(2) Uani 0.33333 1 d D U P A -1
C317 C 0.7102(3) 0.1819(4) 0.03228(7) 0.0852(18) Uani 0.33333 1 d D U P A -1
C318 C 0.6230(4) 0.1221(5) 0.02642(5) 0.089(2) Uani 0.33333 1 d D U P A -1
C319 C 0.4798(4) 0.1160(5) 0.02151(6) 0.084(2) Uani 0.33333 1 d D U P A -1
C320 C 0.4303(4) 0.2252(4) 0.01706(5) 0.0762(19) Uani 0.33333 1 d D U P A -1
C321 C 0.4541(4) 0.3173(3) 0.02010(6) 0.0706(18) Uani 0.33333 1 d D U P A -1
C322 C 0.4831(4) 0.3678(5) 0.00785(4) 0.085(2) Uani 0.33333 1 d D U P A -1
C323 C 0.5997(4) 0.4968(4) 0.02014(7) 0.0793(18) Uani 0.33333 1 d D U P A -1
C324 C 0.7584(3) 0.5585(5) 0.02618(5) 0.082(2) Uani 0.33333 1 d D U P A -1
C325 C 0.8581(5) 0.5057(4) 0.03099(5) 0.084(3) Uani 0.33333 1 d D U P A -1
C326 C 0.8557(4) 0.3616(4) 0.03224(9) 0.0876(19) Uani 0.33333 1 d D U P A -1
C327 C 0.7775(5) 0.2122(4) 0.02191(5) 0.087(2) Uani 0.33333 1 d D U P A -1
C328 C 0.6359(4) 0.1156(5) 0.01239(5) 0.087(2) Uani 0.33333 1 d D U P A -1
C329 C 0.4913(5) 0.1081(5) 0.00820(6) 0.083(2) Uani 0.33333 1 d D U P A -1
C330 C 0.4419(5) 0.2166(5) 0.00306(5) 0.089(2) Uani 0.33333 1 d D U P A -1
C331 C 0.7271(4) 0.3022(3) -0.01704(8) 0.067(3) Uani 0.33333 1 d D U P A -1
C332 C 0.6683(4) 0.3326(4) -0.02009(7) 0.0739(11) Uani 0.33333 1 d D U P A -1
C333 C 0.6917(5) 0.4243(6) -0.01682(8) 0.081(3) Uani 0.33333 1 d D U P A -1
C334 C 0.7753(4) 0.4829(4) -0.01157(9) 0.074(3) Uani 0.33333 1 d D U P A -1
C335 C 0.8371(5) 0.4509(4) -0.00837(8) 0.070(3) Uani 0.33333 1 d D U P A -1
C336 C 0.8139(5) 0.3631(5) -0.01115(7) 0.068(3) Uani 0.33333 1 d D U P A -1
C337 C 0.6928(4) 0.2125(5) -0.01162(6) 0.071(3) Uani 0.33333 1 d D U P A -1
C338 C 0.5730(5) 0.2768(6) -0.01720(7) 0.082(3) Uani 0.33333 1 d D U P A -1
C339 C 0.6131(4) 0.4290(6) -0.01257(6) 0.086(2) Uani 0.33333 1 d D U P A -1
C340 C 0.7837(4) 0.5447(6) -0.00115(5) 0.080(3) Uani 0.33333 1 d D U P A -1
C341 C 0.8853(6) 0.4934(4) 0.00370(5) 0.0686(18) Uani 0.33333 1 d D U P A -1
C342 C 0.8355(6) 0.3123(3) -0.00183(5) 0.071(3) Uani 0.33333 1 d D U P A -1
C343 C 0.7590(3) 0.2212(5) -0.00192(5) 0.071(2) Uani 0.33333 1 d D U P A -1
C344 C 0.6020(4) 0.1592(4) -0.00896(7) 0.077(3) Uani 0.33333 1 d D U P A -1
C345 C 0.5406(4) 0.1922(4) -0.01181(9) 0.081(3) Uani 0.33333 1 d D U P A -1
C346 C 0.5412(7) 0.3356(4) -0.01230(6) 0.089(2) Uani 0.33333 1 d D U P A -1
C347 C 0.6209(4) 0.4867(4) -0.00251(9) 0.0852(18) Uani 0.33333 1 d D U P A -1
C348 C 0.7085(5) 0.5468(6) 0.00323(6) 0.089(2) Uani 0.33333 1 d D U P A -1
C349 C 0.8501(5) 0.5500(6) 0.00825(6) 0.084(2) Uani 0.33333 1 d D U P A -1
C350 C 0.9045(5) 0.4446(5) 0.01265(6) 0.0762(19) Uani 0.33333 1 d D U P A -1
C351 C 0.8777(5) 0.3514(3) 0.00992(7) 0.0706(18) Uani 0.33333 1 d D U P A -1
C352 C 0.8494(4) 0.2992(5) 0.02203(5) 0.085(2) Uani 0.33333 1 d D U P A -1
C353 C 0.7314(4) 0.1721(4) 0.00962(7) 0.0793(18) Uani 0.33333 1 d D U P A -1
C354 C 0.5729(3) 0.1113(6) 0.00349(5) 0.082(2) Uani 0.33333 1 d D U P A -1
C355 C 0.4748(7) 0.1621(5) -0.00122(5) 0.084(3) Uani 0.33333 1 d D U P A -1
C356 C 0.4770(4) 0.3061(4) -0.00245(8) 0.0876(19) Uani 0.33333 1 d D U P A -1
C357 C 0.5537(6) 0.4555(4) 0.00789(5) 0.087(2) Uani 0.33333 1 d D U P A -1
C358 C 0.6950(4) 0.5528(6) 0.01724(6) 0.087(2) Uani 0.33333 1 d D U P A -1
C359 C 0.8378(5) 0.5568(5) 0.02156(6) 0.083(2) Uani 0.33333 1 d D U P A -1
C360 C 0.8904(5) 0.4508(6) 0.02664(6) 0.089(2) Uani 0.33333 1 d D U P A -1
C501 C 1.0074(4) 0.0075(4) 0.03476(5) 0.0348(11) Uani 0.33333 1 d D U P B -1
C502 C 1.0671(3) 0.0963(4) 0.03164(6) 0.035(3) Uani 0.33333 1 d D U P B -1
C503 C 1.1537(4) 0.1209(4) 0.02578(6) 0.035(3) Uani 0.33333 1 d D U P B -1
C504 C 1.1755(4) 0.0552(4) 0.02305(6) 0.037(4) Uani 0.33333 1 d D U P B -1
C505 C 1.1123(4) -0.0384(3) 0.02619(7) 0.035(4) Uani 0.33333 1 d D U P B -1
C506 C 1.0305(4) -0.0616(3) 0.03194(6) 0.036(4) Uani 0.33333 1 d D U P B -1
C507 C 0.9118(4) -0.0304(3) 0.03219(7) 0.034(4) Uani 0.33333 1 d D U P B -1
C508 C 1.0339(4) 0.1524(4) 0.02607(7) 0.035(4) Uani 0.33333 1 d D U P B -1
C509 C 1.1732(6) 0.1912(5) 0.01618(6) 0.038(4) Uani 0.33333 1 d D U P B -1
C510 C 1.2180(6) 0.0564(5) 0.01062(5) 0.035(2) Uani 0.33333 1 d D U P B -1
C511 C 1.1171(4) -0.0941(5) 0.01581(6) 0.038(4) Uani 0.33333 1 d D U P B -1
C512 C 0.9493(3) -0.1420(5) 0.02762(6) 0.036(2) Uani 0.33333 1 d D U P B -1
C513 C 0.8759(4) -0.1228(4) 0.02777(7) 0.035(2) Uani 0.33333 1 d D U P B -1
C514 C 0.8805(3) 0.0225(4) 0.02671(9) 0.034(3) Uani 0.33333 1 d D U P B -1
C515 C 0.9431(4) 0.1163(4) 0.02365(8) 0.036(4) Uani 0.33333 1 d D U P B -1
C516 C 1.0999(4) 0.2105(6) 0.01639(6) 0.037(3) Uani 0.33333 1 d D U P B -1
C517 C 1.2149(5) 0.1932(5) 0.00445(7) 0.037(2) Uani 0.33333 1 d D U P B -1
C518 C 1.2379(5) 0.1241(4) 0.00158(6) 0.038(2) Uani 0.33333 1 d D U P B -1
C519 C 1.1835(5) -0.0356(4) 0.00618(7) 0.033(2) Uani 0.33333 1 d D U P B -1
C520 C 1.0399(4) -0.1705(4) 0.01169(6) 0.034(2) Uani 0.33333 1 d D U P B -1
C521 C 0.9541(4) -0.1956(4) 0.01788(7) 0.0362(18) Uani 0.33333 1 d D U P B -1
C522 C 0.8859(6) -0.2328(10) 0.00763(10) 0.045(3) Uani 0.33333 1 d D U P B -1
C523 C 0.8102(5) -0.1580(5) 0.01818(9) 0.038(2) Uani 0.33333 1 d D U P B -1
C524 C 0.8101(6) -0.0146(6) 0.01679(10) 0.033(4) Uani 0.33333 1 d D U P B -1
C525 C 0.9125(6) 0.1369(8) 0.01149(11) 0.037(3) Uani 0.33333 1 d D U P B -1
C526 C 1.0718(6) 0.2312(8) 0.00481(8) 0.036(2) Uani 0.33333 1 d D U P B -1
C527 C 1.1863(9) 0.2155(9) -0.00775(6) 0.034(3) Uani 0.33333 1 d D U P B -1
C528 C 1.2234(8) 0.1032(7) -0.01239(6) 0.037(3) Uani 0.33333 1 d D U P B -1
C529 C 1.1689(7) -0.0561(6) -0.00707(6) 0.035(2) Uani 0.33333 1 d D U P B -1
C530 C 1.0263(7) -0.1940(7) -0.00220(7) 0.036(3) Uani 0.33333 1 d D U P B -1
Cl1 Cl 0.6374(5) 0.4604(6) 0.08383(19) 0.077(4) Uani 0.16667 1 d D U P C -1
Cl2 Cl 0.5060(5) 0.2551(6) 0.08231(17) 0.083(4) Uani 0.16667 1 d D U P C -1
C1S C 0.6781(6) 0.3878(6) 0.08406(11) 0.041(5) Uani 0.16667 1 d DG U P C -1
C2S C 0.6191(7) 0.2956(6) 0.08337(15) 0.039(4) Uani 0.16667 1 d DG U P C -1
C3S C 0.6522(8) 0.2365(7) 0.0836(3) 0.052(5) Uani 0.16667 1 d DG U P C -1
H3S H 0.6119 0.1735 0.0831 0.062 Uiso 0.16667 1 calc R U P C -1
C4S C 0.7442(8) 0.2695(9) 0.0844(4) 0.064(8) Uani 0.16667 1 d G U P C -1
H4S H 0.7668 0.2290 0.0846 0.077 Uiso 0.16667 1 calc R U P C -1
C5S C 0.8032(7) 0.3616(10) 0.0851(3) 0.047(6) Uani 0.16667 1 d G U P C -1
H5S H 0.8661 0.3841 0.0857 0.056 Uiso 0.16667 1 calc R U P C -1
C6S C 0.7701(6) 0.4207(8) 0.0849(2) 0.047(5) Uani 0.16667 1 d DG U P C -1
H6S H 0.8104 0.4837 0.0854 0.056 Uiso 0.16667 1 calc R U P C -1
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
P11 Au1 P11 120.0 2_655 4_665
P11 Au1 P11 119.999(1) 2_655 .
P11 Au1 P11 119.999(1) 4_665 .
C113 P11 C101 103.72(15) . .
C113 P11 C107 105.06(15) . .
C101 P11 C107 105.49(15) . .
C113 P11 Au1 114.16(11) . .
C101 P11 Au1 111.61(11) . .
C107 P11 Au1 115.71(11) . .
C102 C101 C106 119.0(3) . .
C102 C101 P11 122.0(2) . .
C106 C101 P11 119.0(2) . .
C101 C102 C103 120.9(3) . .
C104 C103 C102 119.5(3) . .
C103 C104 C105 120.2(3) . .
C106 C105 C104 120.1(3) . .
C105 C106 C101 120.4(3) . .
C108 C107 C112 119.7(3) . .
C108 C107 P11 122.3(3) . .
C112 C107 P11 118.0(2) . .
C107 C108 C109 120.2(3) . .
C110 C109 C108 119.9(3) . .
C111 C110 C109 120.3(3) . .
C110 C111 C112 120.6(3) . .
C111 C112 C107 119.2(3) . .
C118 C113 C114 119.6(3) . .
C118 C113 P11 117.8(2) . .
C114 C113 P11 122.5(3) . .
C115 C114 C113 119.4(4) . .
C114 C115 C116 120.8(4) . .
C115 C116 C117 120.3(4) . .
C118 C117 C116 119.5(4) . .
C117 C118 C113 120.4(3) . .
C302 C301 C306 120.00(12) . .
C302 C301 C307 120.00(12) . .
C306 C301 C307 107.8(4) . .
C301 C302 C303 120.00(12) . .
C301 C302 C308 119.99(12) . .
C303 C302 C308 109.3(4) . .
C304 C303 C309 119.96(12) . .
C304 C303 C302 119.98(12) . .
C309 C303 C302 107.0(5) . .
C303 C304 C310 120.03(12) . .
C303 C304 C305 120.01(12) . .
C310 C304 C305 107.4(6) . .
C306 C305 C304 120.01(12) . .
C306 C305 C311 120.00(12) . .
C304 C305 C311 108.1(5) . .
C305 C306 C312 119.97(12) . .
C305 C306 C301 119.98(12) . .
C312 C306 C301 108.2(5) . .
C314 C307 C313 119.96(12) . .
C314 C307 C301 119.97(12) . .
C313 C307 C301 108.1(5) . .
C315 C308 C316 119.98(12) . .
C315 C308 C302 119.98(12) . .
C316 C308 C302 106.8(5) . .
C317 C309 C316 120.05(12) . .
C317 C309 C303 120.01(12) . .
C316 C309 C303 108.2(6) . .
C318 C310 C319 120.00(12) . .
C318 C310 C304 120.00(12) . .
C319 C310 C304 108.9(6) . .
C320 C311 C319 119.97(12) . .
C320 C311 C305 119.99(12) . .
C319 C311 C305 108.4(5) . .
C321 C312 C306 120.03(12) . .
C321 C312 C313 120.00(12) . .
C306 C312 C313 107.9(5) . .
C323 C313 C307 120.04(12) . .
C323 C313 C312 119.96(12) . .
C307 C313 C312 108.0(5) . .
C307 C314 C315 120.00(12) . .
C307 C314 C324 120.00(12) . .
C315 C314 C324 109.1(5) . .
C308 C315 C325 120.04(12) . .
C308 C315 C314 120.02(12) . .
C325 C315 C314 106.9(6) . .
C326 C316 C309 119.97(12) . .
C326 C316 C308 119.96(12) . .
C309 C316 C308 108.6(6) . .
C309 C317 C318 120.03(12) . .
C309 C317 C327 119.98(12) . .
C318 C317 C327 108.0(6) . .
C310 C318 C317 119.96(12) . .
C310 C318 C328 119.97(12) . .
C317 C318 C328 108.2(6) . .
C329 C319 C310 120.02(12) . .
C329 C319 C311 120.03(12) . .
C310 C319 C311 107.1(6) . .
C311 C320 C330 119.99(12) . .
C311 C320 C321 119.96(12) . .
C330 C320 C321 109.8(5) . .
C312 C321 C320 120.00(12) . .
C312 C321 C322 120.03(12) . .
C320 C321 C322 107.0(5) . .
C357 C322 C356 120.02(12) . .
C357 C322 C321 119.96(12) . .
C356 C322 C321 107.6(7) . .
C313 C323 C357 120.05(12) . .
C313 C323 C358 119.99(12) . .
C357 C323 C358 107.8(8) . .
C358 C324 C314 120.02(12) . .
C358 C324 C359 119.96(12) . .
C314 C324 C359 107.3(6) . .
C360 C325 C359 119.96(12) . .
C360 C325 C315 119.95(12) . .
C359 C325 C315 108.7(6) . .
C316 C326 C360 120.03(12) . .
C316 C326 C352 119.97(12) . .
C360 C326 C352 109.7(8) . .
C352 C327 C353 120.02(12) . .
C352 C327 C317 119.97(12) . .
C353 C327 C317 107.8(6) . .
C354 C328 C318 119.99(12) . .
C354 C328 C353 119.96(12) . .
C318 C328 C353 107.6(6) . .
C319 C329 C355 119.95(12) . .
C319 C329 C354 119.92(12) . .
C355 C329 C354 104.5(8) . .
C355 C330 C356 120.01(12) . .
C355 C330 C320 119.98(12) . .
C356 C330 C320 105.9(7) . .
C332 C331 C337 119.96(12) . .
C332 C331 C336 120.00(12) . .
C337 C331 C336 109.4(6) . .
C331 C332 C338 119.95(12) . .
C331 C332 C333 119.93(12) . .
C338 C332 C333 106.1(7) . .
C334 C333 C332 119.94(12) . .
C334 C333 C339 119.91(12) . .
C332 C333 C339 111.4(8) . .
C333 C334 C340 119.99(12) . .
C333 C334 C335 119.98(12) . .
C340 C334 C335 106.7(8) . .
C336 C335 C334 119.96(12) . .
C336 C335 C341 119.95(12) . .
C334 C335 C341 109.8(8) . .
C335 C336 C342 120.02(12) . .
C335 C336 C331 120.02(12) . .
C342 C336 C331 108.3(7) . .
C344 C337 C343 119.99(12) . .
C344 C337 C331 120.03(12) . .
C343 C337 C331 105.4(7) . .
C345 C338 C346 120.03(12) . .
C345 C338 C332 120.02(12) . .
C346 C338 C332 107.5(8) . .
C347 C339 C346 119.97(13) . .
C347 C339 C333 119.92(13) . .
C346 C339 C333 104.2(9) . .
C348 C340 C334 119.98(12) . .
C348 C340 C349 119.97(12) . .
C334 C340 C349 108.2(8) . .
C350 C341 C335 119.99(12) . .
C350 C341 C349 119.96(12) . .
C335 C341 C349 106.3(8) . .
C351 C342 C336 120.01(12) . .
C351 C342 C343 119.97(12) . .
C336 C342 C343 106.1(8) . .
C353 C343 C337 120.00(12) . .
C353 C343 C342 120.01(12) . .
C337 C343 C342 110.8(7) . .
C337 C344 C345 119.96(12) . .
C337 C344 C354 119.93(12) . .
C345 C344 C354 106.4(8) . .
C338 C345 C344 120.00(12) . .
C338 C345 C355 119.96(12) . .
C344 C345 C355 107.5(8) . .
C356 C346 C338 120.01(12) . .
C356 C346 C339 119.96(12) . .
C338 C346 C339 110.6(8) . .
C339 C347 C348 119.99(12) . .
C339 C347 C357 119.96(12) . .
C348 C347 C357 108.5(8) . .
C340 C348 C358 120.02(12) . .
C340 C348 C347 120.01(12) . .
C358 C348 C347 107.4(8) . .
C359 C349 C340 120.00(12) . .
C359 C349 C341 119.97(12) . .
C340 C349 C341 108.9(8) . .
C341 C350 C360 120.05(12) . .
C341 C350 C351 120.02(12) . .
C360 C350 C351 107.1(8) . .
C342 C351 C352 119.91(12) . .
C342 C351 C350 119.92(12) . .
C352 C351 C350 109.9(7) . .
C327 C352 C326 120.00(12) . .
C327 C352 C351 120.02(12) . .
C326 C352 C351 105.8(8) . .
C343 C353 C327 119.95(12) . .
C343 C353 C328 119.92(12) . .
C327 C353 C328 108.3(7) . .
C328 C354 C344 120.01(12) . .
C328 C354 C329 119.96(12) . .
C344 C354 C329 111.0(8) . .
C330 C355 C345 119.95(12) . .
C330 C355 C329 119.92(12) . .
C345 C355 C329 110.4(8) . .
C346 C356 C330 119.95(12) . .
C346 C356 C322 119.98(12) . .
C330 C356 C322 109.5(7) . .
C322 C357 C323 119.99(12) . .
C322 C357 C347 119.98(12) . .
C323 C357 C347 107.8(8) . .
C324 C358 C348 120.01(12) . .
C324 C358 C323 119.97(12) . .
C348 C358 C323 108.5(8) . .
C349 C359 C325 120.05(12) . .
C349 C359 C324 120.03(12) . .
C325 C359 C324 108.0(7) . .
C325 C360 C326 119.99(12) . .
C325 C360 C350 119.99(12) . .
C326 C360 C350 107.5(8) . .
C502 C501 C506 120.0(2) . .
C502 C501 C507 120.0(2) . .
C506 C501 C507 107.8(4) . .
C501 C502 C503 120.0(2) . .
C501 C502 C508 119.9(2) . .
C503 C502 C508 109.3(4) . .
C504 C503 C509 119.9(2) . .
C504 C503 C502 120.0(2) . .
C509 C503 C502 107.0(5) . .
C503 C504 C505 120.0(2) . .
C503 C504 C510 120.1(2) . .
C505 C504 C510 107.4(6) . .
C506 C505 C504 120.0(2) . .
C506 C505 C511 120.0(2) . .
C504 C505 C511 108.1(5) . .
C505 C506 C512 119.9(2) . .
C505 C506 C501 120.0(2) . .
C512 C506 C501 108.1(5) . .
C514 C507 C513 120.1(3) . .
C514 C507 C501 120.0(2) . .
C513 C507 C501 108.1(5) . .
C515 C508 C516 120.3(3) . .
C515 C508 C502 120.0(2) . .
C516 C508 C502 106.8(5) . .
C517 C509 C516 120.3(3) . .
C517 C509 C503 120.0(2) . .
C516 C509 C503 108.2(6) . .
C518 C510 C519 120.2(3) . .
C518 C510 C504 120.0(2) . .
C519 C510 C504 108.9(6) . .
C520 C511 C505 120.0(2) . .
C520 C511 C519 120.0(3) . .
C505 C511 C519 108.4(5) . .
C521 C512 C513 120.4(3) . .
C521 C512 C506 120.0(2) . .
C513 C512 C506 108.0(5) . .
C523 C513 C512 120.3(3) . .
C523 C513 C507 120.2(3) . .
C512 C513 C507 108.0(5) . .
C507 C514 C515 120.0(2) . .
C507 C514 C524 120.1(3) . .
C515 C514 C524 109.2(5) . .
C508 C515 C525 120.4(3) . .
C508 C515 C514 120.1(2) . .
C525 C515 C514 107.1(6) . .
C526 C516 C509 119.9(3) . .
C526 C516 C508 120.0(3) . .
C509 C516 C508 108.6(6) . .
C509 C517 C527 120.1(3) . .
C509 C517 C518 120.1(2) . .
C527 C517 C518 108.0(6) . .
C510 C518 C517 120.0(2) . .
C510 C518 C528 120.1(3) . .
C517 C518 C528 108.3(6) . .
C529 C519 C510 120.1(3) . .
C529 C519 C511 120.0(3) . .
C510 C519 C511 107.2(6) . .
C511 C520 C530 120.1(3) . .
C511 C520 C521 119.9(2) . .
C530 C520 C521 109.8(5) . .
C512 C521 C520 120.1(2) . .
C512 C521 C522 120.2(3) . .
C520 C521 C522 107.1(6) . .
C2S C1S C6S 120.0 . .
C2S C1S Cl1 119.99(8) . .
C6S C1S Cl1 120.01(8) . .
C3S C2S C1S 120.0 . .
C3S C2S Cl2 120.01(8) . .
C1S C2S Cl2 119.99(8) . .
C2S C3S C4S 120.0 . .
C5S C4S C3S 120.0 . .
C6S C5S C4S 120.0 . .
C5S C6S C1S 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P11 2.3741(8) 2_655
Au1 P11 2.3741(8) 4_665
Au1 P11 2.3742(8) .
P11 C113 1.821(3) .
P11 C101 1.824(3) .
P11 C107 1.828(3) .
C101 C102 1.399(5) .
C101 C106 1.399(5) .
C102 C103 1.399(4) .
C103 C104 1.387(5) .
C104 C105 1.400(6) .
C105 C106 1.390(5) .
C107 C108 1.388(5) .
C107 C112 1.404(5) .
C108 C109 1.389(5) .
C109 C110 1.386(5) .
C110 C111 1.374(5) .
C111 C112 1.393(5) .
C113 C118 1.399(5) .
C113 C114 1.405(5) .
C114 C115 1.381(5) .
C115 C116 1.383(6) .
C116 C117 1.394(6) .
C117 C118 1.385(5) .
C301 C302 1.383(3) .
C301 C306 1.456(2) .
C301 C307 1.456(2) .
C302 C303 1.456(2) .
C302 C308 1.456(2) .
C303 C304 1.383(3) .
C303 C309 1.455(2) .
C304 C310 1.455(2) .
C304 C305 1.455(2) .
C305 C306 1.383(3) .
C305 C311 1.455(2) .
C306 C312 1.455(2) .
C307 C314 1.383(4) .
C307 C313 1.455(2) .
C308 C315 1.383(3) .
C308 C316 1.456(2) .
C309 C317 1.383(3) .
C309 C316 1.455(2) .
C310 C318 1.384(3) .
C310 C319 1.455(2) .
C311 C320 1.384(3) .
C311 C319 1.455(2) .
C312 C321 1.383(3) .
C312 C313 1.456(2) .
C313 C323 1.383(3) .
C314 C315 1.455(2) .
C314 C324 1.455(2) .
C315 C325 1.455(2) .
C316 C326 1.384(3) .
C317 C318 1.455(2) .
C317 C327 1.456(2) .
C318 C328 1.455(2) .
C319 C329 1.383(3) .
C320 C330 1.455(2) .
C320 C321 1.455(2) .
C321 C322 1.456(2) .
C322 C357 1.383(3) .
C322 C356 1.455(2) .
C323 C357 1.455(2) .
C323 C358 1.456(2) .
C324 C358 1.383(3) .
C324 C359 1.456(2) .
C325 C360 1.384(3) .
C325 C359 1.455(2) .
C326 C360 1.454(2) .
C326 C352 1.455(2) .
C327 C352 1.383(3) .
C327 C353 1.455(2) .
C328 C354 1.383(3) .
C328 C353 1.456(2) .
C329 C355 1.456(2) .
C329 C354 1.456(2) .
C330 C355 1.384(3) .
C330 C356 1.455(2) .
C331 C332 1.384(4) .
C331 C337 1.455(2) .
C331 C336 1.455(2) .
C332 C338 1.455(2) .
C332 C333 1.456(2) .
C333 C334 1.383(4) .
C333 C339 1.456(2) .
C334 C340 1.455(2) .
C334 C335 1.455(2) .
C335 C336 1.383(4) .
C335 C341 1.456(2) .
C336 C342 1.455(2) .
C337 C344 1.384(4) .
C337 C343 1.455(2) .
C338 C345 1.383(4) .
C338 C346 1.455(2) .
C339 C347 1.384(4) .
C339 C346 1.455(2) .
C340 C348 1.383(4) .
C340 C349 1.455(2) .
C341 C350 1.383(3) .
C341 C349 1.456(2) .
C342 C351 1.384(4) .
C342 C343 1.455(2) .
C343 C353 1.383(4) .
C344 C345 1.455(2) .
C344 C354 1.456(2) .
C345 C355 1.455(2) .
C346 C356 1.384(3) .
C347 C348 1.455(2) .
C347 C357 1.456(2) .
C348 C358 1.455(2) .
C349 C359 1.383(3) .
C350 C360 1.455(2) .
C350 C351 1.456(2) .
C351 C352 1.456(2) .
C501 C502 1.383(4) .
C501 C506 1.456(3) .
C501 C507 1.456(3) .
C502 C503 1.456(3) .
C502 C508 1.457(3) .
C503 C504 1.383(4) .
C503 C509 1.455(3) .
C504 C505 1.455(3) .
C504 C510 1.455(3) .
C505 C506 1.384(4) .
C505 C511 1.455(3) .
C506 C512 1.456(3) .
C507 C514 1.383(4) .
C507 C513 1.456(3) .
C508 C515 1.382(4) .
C508 C516 1.455(3) .
C509 C517 1.383(4) .
C509 C516 1.455(3) .
C510 C518 1.384(4) .
C510 C519 1.454(3) .
C511 C520 1.384(4) .
C511 C519 1.456(3) .
C512 C521 1.381(4) .
C512 C513 1.455(3) .
C513 C523 1.382(4) .
C514 C515 1.455(3) .
C514 C524 1.455(3) .
C515 C525 1.454(3) .
C516 C526 1.384(4) .
C517 C527 1.455(3) .
C517 C518 1.455(3) .
C518 C528 1.455(3) .
C519 C529 1.383(4) .
C520 C530 1.455(3) .
C520 C521 1.455(3) .
C521 C522 1.455(3) .
Cl1 C1S 1.708(9) .
Cl2 C2S 1.708(9) .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C2S C3S 1.3900 .
C3S C4S 1.3900 .
C4S C5S 1.3900 .
C5S C6S 1.3900 .
