#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002182.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_7002182
loop_
_publ_author_name
'Bennett, Martin A.'
'Bhargava, Suresh K.'
'Mirzadeh, Nedaossadat'
'Privér, Steven H.'
'Wagler, Jörg'
'Willis, Anthony C.'
_publ_section_title
;
 Synthesis and interconversions of digold(i), tetragold(i), digold(ii),
 gold(i)--gold(iii) and digold(iii) complexes of fluorine-substituted
 aryl carbanions
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7537
_journal_page_last               7551
_journal_paper_doi               10.1039/b906769h
_journal_year                    2009
_chemical_compound_source        ' from RMIT University '
_chemical_formula_moiety         '2(C36 H20 Au2 Cl2 F8 P2), 2.5(C H2 Cl2) '
_chemical_formula_sum            'C74.5 H45 Au4 Cl9 F16 P4'
_chemical_formula_weight         2474.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-02-24
_audit_creation_method           CRYSTALS_ver_12.18
_audit_update_record
;
2006-02-24 - Report on C74.5 H45 Au4 Cl9 F16 P4
by Anthony C. Willis
for Neda Mirzadeh and Martin Bennett

2006-02-27 - passes checkcif tests with minor warnings
;
_cell_angle_alpha                90
_cell_angle_beta                 111.2521(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2172(1)
_cell_length_b                   21.7718(2)
_cell_length_c                   22.8310(2)
_cell_measurement_reflns_used    92194
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     7976.18(11)
_computing_cell_refinement       'Denzo/Scalepack '
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS '
_computing_structure_refinement  'CRYSTALS (Watkin et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            148657
_diffrn_reflns_theta_full        27.480
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.566
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.796
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.219
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             4660
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.10
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1311
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         8879
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.022840
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.658 0.0925 0.476
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0452
_refine_ls_wR_factor_gt          0.0287
_refine_ls_wR_factor_ref         0.0287
_reflns_limit_h_max              20
_reflns_limit_h_min              -22
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                8879
_reflns_number_total             18243
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.14
_oxford_diffrn_Wilson_scale      660.28
_oxford_refine_ls_scale          0.05751(4)
_oxford_structure_analysis_title '2231446 ben0601'
_cod_data_source_file            b906769h.txt
_cod_data_source_block           ben0601
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7002182
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Au1 Au 0.358340(15) 0.254985(12) 0.737401(12) 0.0274 1.0000 Uani . . . . . .
Au2 Au 0.221694(15) 0.198109(12) 0.684968(12) 0.0268 1.0000 Uani . . . . . .
Au3 Au 0.303036(15) 0.726910(13) 0.367388(12) 0.0301 1.0000 Uani . . . . . .
Au4 Au 0.162850(15) 0.673638(12) 0.324564(12) 0.0268 1.0000 Uani . . . . . .
Cl1 Cl 0.47466(11) 0.32115(9) 0.76339(9) 0.0401 1.0000 Uani . . . . . .
Cl2 Cl 0.08713(10) 0.16418(9) 0.61938(9) 0.0383 1.0000 Uani . . . . . .
Cl3 Cl 0.42483(12) 0.78798(10) 0.39415(10) 0.0485 1.0000 Uani . . . . . .
Cl4 Cl 0.02909(10) 0.63085(10) 0.27356(8) 0.0392 1.0000 Uani . . . . . .
Cl51 Cl 0.9461(3) 0.54506(15) 0.58167(17) 0.0989 1.0000 Uani . . . . . .
Cl52 Cl 0.8099(3) 0.5057(2) 0.6187(2) 0.1306 1.0000 Uani . . . . . .
Cl61 Cl 0.6767(5) 0.5697(3) 0.7141(4) 0.2024 1.0000 Uani D U . . . .
Cl62 Cl 0.5917(13) 0.6501(8) 0.6156(9) 0.2502 0.519(12) Uani D U P . . .
Cl63 Cl 0.5555(15) 0.5767(10) 0.6055(11) 0.2917 0.481(12) Uani D U P . . .
Cl71 Cl 0.3106(10) 0.6073(6) 0.5300(8) 0.2037 0.5 Uani D U . . . .
Cl72 Cl 0.3946(8) 0.5201(6) 0.4863(7) 0.1864 0.5 Uani D U . . . .
P1 P 0.27848(11) 0.32911(8) 0.76310(8) 0.0288 1.0000 Uani . . . . . .
P2 P 0.28162(11) 0.17276(9) 0.61120(8) 0.0286 1.0000 Uani . . . . . .
P3 P 0.23210(11) 0.80238(9) 0.40093(8) 0.0296 1.0000 Uani . . . . . .
P4 P 0.20480(11) 0.65485(9) 0.23976(8) 0.0284 1.0000 Uani . . . . . .
F113 F 0.1158(3) 0.1323(2) 0.7601(2) 0.0459 1.0000 Uani . . . . . .
F114 F 0.0475(3) 0.1773(2) 0.8381(2) 0.0534 1.0000 Uani . . . . . .
F115 F 0.0700(3) 0.2962(2) 0.8757(2) 0.0523 1.0000 Uani . . . . . .
F116 F 0.1666(3) 0.3702(2) 0.8353(2) 0.0469 1.0000 Uani . . . . . .
F213 F 0.5329(3) 0.1903(3) 0.8142(2) 0.0573 1.0000 Uani . . . . . .
F214 F 0.6188(3) 0.1024(3) 0.7815(3) 0.0713 1.0000 Uani . . . . . .
F215 F 0.5579(3) 0.0499(3) 0.6672(3) 0.0694 1.0000 Uani . . . . . .
F216 F 0.4089(3) 0.0834(2) 0.5838(2) 0.0512 1.0000 Uani . . . . . .
F313 F 0.0751(3) 0.6074(2) 0.4145(2) 0.0475 1.0000 Uani . . . . . .
F314 F 0.0101(3) 0.6577(2) 0.4925(2) 0.0517 1.0000 Uani . . . . . .
F315 F 0.0349(3) 0.7773(2) 0.5251(2) 0.0463 1.0000 Uani . . . . . .
F316 F 0.1323(3) 0.8471(2) 0.4825(2) 0.0442 1.0000 Uani . . . . . .
F413 F 0.4775(3) 0.6522(3) 0.4259(2) 0.0614 1.0000 Uani . . . . . .
F414 F 0.5491(3) 0.5706(3) 0.3740(3) 0.0676 1.0000 Uani . . . . . .
F415 F 0.4691(3) 0.5284(2) 0.2565(3) 0.0607 1.0000 Uani . . . . . .
F416 F 0.3139(3) 0.5665(2) 0.1903(2) 0.0517 1.0000 Uani . . . . . .
C111 C 0.1941(4) 0.2885(3) 0.7765(3) 0.0291 1.0000 Uani . . . . . .
C112 C 0.1801(4) 0.2286(3) 0.7542(3) 0.0324 1.0000 Uani . . . . . .
C113 C 0.1307(4) 0.1919(4) 0.7765(3) 0.0353 1.0000 Uani . . . . . .
C114 C 0.0947(4) 0.2148(4) 0.8176(3) 0.0364 1.0000 Uani . . . . . .
C115 C 0.1074(5) 0.2747(4) 0.8366(3) 0.0387 1.0000 Uani . . . . . .
C116 C 0.1563(4) 0.3119(3) 0.8162(3) 0.0333 1.0000 Uani . . . . . .
C121 C 0.3362(4) 0.3656(4) 0.8365(3) 0.0351 1.0000 Uani . . . . . .
C122 C 0.3768(5) 0.3272(4) 0.8875(4) 0.0476 1.0000 Uani . . . . . .
C123 C 0.4200(6) 0.3524(6) 0.9469(4) 0.0607 1.0000 Uani . . . . . .
C124 C 0.4227(7) 0.4153(6) 0.9538(5) 0.0706 1.0000 Uani . . . . . .
C125 C 0.3833(6) 0.4535(5) 0.9042(5) 0.0602 1.0000 Uani . . . . . .
C126 C 0.3398(5) 0.4290(4) 0.8445(4) 0.0456 1.0000 Uani . . . . . .
C131 C 0.2376(5) 0.3864(4) 0.7024(3) 0.0360 1.0000 Uani . . . . . .
C132 C 0.2931(5) 0.4213(5) 0.6856(4) 0.0545 1.0000 Uani . . . . . .
C133 C 0.2654(6) 0.4639(5) 0.6373(5) 0.0661 1.0000 Uani . . . . . .
C134 C 0.1815(6) 0.4701(5) 0.6048(4) 0.0563 1.0000 Uani . . . . . .
C135 C 0.1251(6) 0.4354(4) 0.6209(4) 0.0513 1.0000 Uani . . . . . .
C136 C 0.1521(4) 0.3926(3) 0.6698(4) 0.0363 1.0000 Uani . . . . . .
C211 C 0.3894(4) 0.1547(3) 0.6561(3) 0.0293 1.0000 Uani . . . . . .
C212 C 0.4226(4) 0.1837(3) 0.7152(3) 0.0336 1.0000 Uani . . . . . .
C213 C 0.4992(5) 0.1652(4) 0.7554(4) 0.0402 1.0000 Uani . . . . . .
C214 C 0.5447(5) 0.1207(4) 0.7404(4) 0.0448 1.0000 Uani . . . . . .
C215 C 0.5139(5) 0.0942(4) 0.6825(4) 0.0425 1.0000 Uani . . . . . .
C216 C 0.4367(5) 0.1113(4) 0.6407(4) 0.0388 1.0000 Uani . . . . . .
C221 C 0.2378(4) 0.1071(3) 0.5624(3) 0.0292 1.0000 Uani . . . . . .
C222 C 0.2342(5) 0.0521(3) 0.5916(3) 0.0350 1.0000 Uani . . . . . .
C223 C 0.2038(5) -0.0005(4) 0.5569(4) 0.0391 1.0000 Uani . . . . . .
C224 C 0.1759(5) 0.0026(4) 0.4921(4) 0.0435 1.0000 Uani . . . . . .
C225 C 0.1794(5) 0.0568(4) 0.4628(4) 0.0466 1.0000 Uani . . . . . .
C226 C 0.2102(5) 0.1098(3) 0.4970(3) 0.0367 1.0000 Uani . . . . . .
C231 C 0.2742(4) 0.2384(3) 0.5606(3) 0.0284 1.0000 Uani . . . . . .
C232 C 0.1970(5) 0.2657(4) 0.5340(4) 0.0471 1.0000 Uani . . . . . .
C233 C 0.1877(6) 0.3156(5) 0.4944(4) 0.0593 1.0000 Uani . . . . . .
C234 C 0.2556(7) 0.3386(5) 0.4841(5) 0.0705 1.0000 Uani . . . . . .
C235 C 0.3326(6) 0.3115(6) 0.5106(6) 0.0854 1.0000 Uani . . . . . .
C236 C 0.3423(5) 0.2608(4) 0.5496(4) 0.0549 1.0000 Uani . . . . . .
C311 C 0.1523(4) 0.7634(3) 0.4215(3) 0.0294 1.0000 Uani . . . . . .
C312 C 0.1354(4) 0.7036(3) 0.4015(3) 0.0297 1.0000 Uani . . . . . .
C313 C 0.0887(4) 0.6677(3) 0.4275(3) 0.0311 1.0000 Uani . . . . . .
C314 C 0.0563(4) 0.6927(4) 0.4694(3) 0.0358 1.0000 Uani . . . . . .
C315 C 0.0685(4) 0.7526(4) 0.4859(3) 0.0322 1.0000 Uani . . . . . .
C316 C 0.1181(4) 0.7881(3) 0.4634(3) 0.0326 1.0000 Uani . . . . . .
C321 C 0.3000(4) 0.8376(4) 0.4725(3) 0.0345 1.0000 Uani . . . . . .
C322 C 0.3396(5) 0.8001(4) 0.5241(4) 0.0476 1.0000 Uani . . . . . .
C323 C 0.3908(5) 0.8248(5) 0.5797(4) 0.0580 1.0000 Uani . . . . . .
C324 C 0.4050(5) 0.8873(4) 0.5860(4) 0.0482 1.0000 Uani . . . . . .
C325 C 0.3688(5) 0.9253(4) 0.5345(4) 0.0469 1.0000 Uani . . . . . .
C326 C 0.3159(5) 0.9008(4) 0.4771(4) 0.0391 1.0000 Uani . . . . . .
C331 C 0.1871(4) 0.8619(3) 0.3441(3) 0.0326 1.0000 Uani . . . . . .
C332 C 0.2350(5) 0.8839(4) 0.3106(4) 0.0404 1.0000 Uani . . . . . .
C333 C 0.2062(6) 0.9335(4) 0.2694(4) 0.0522 1.0000 Uani . . . . . .
C334 C 0.1332(6) 0.9609(5) 0.2634(4) 0.0597 1.0000 Uani . . . . . .
C335 C 0.0852(6) 0.9402(5) 0.2969(5) 0.0639 1.0000 Uani . . . . . .
C336 C 0.1116(5) 0.8888(4) 0.3367(4) 0.0488 1.0000 Uani . . . . . .
C411 C 0.3118(4) 0.6301(3) 0.2748(3) 0.0330 1.0000 Uani . . . . . .
C412 C 0.3544(4) 0.6546(3) 0.3344(3) 0.0290 1.0000 Uani . . . . . .
C413 C 0.4343(5) 0.6326(4) 0.3663(4) 0.0425 1.0000 Uani . . . . . .
C414 C 0.4720(5) 0.5903(4) 0.3410(4) 0.0454 1.0000 Uani . . . . . .
C415 C 0.4308(5) 0.5682(3) 0.2815(4) 0.0391 1.0000 Uani . . . . . .
C416 C 0.3523(5) 0.5887(3) 0.2490(4) 0.0364 1.0000 Uani . . . . . .
C421 C 0.1433(4) 0.5968(3) 0.1858(3) 0.0321 1.0000 Uani . . . . . .
C422 C 0.0887(4) 0.6130(4) 0.1263(3) 0.0379 1.0000 Uani . . . . . .
C423 C 0.0395(5) 0.5684(4) 0.0879(4) 0.0503 1.0000 Uani . . . . . .
C424 C 0.0446(5) 0.5089(4) 0.1078(4) 0.0491 1.0000 Uani . . . . . .
C425 C 0.0976(5) 0.4928(4) 0.1662(4) 0.0443 1.0000 Uani . . . . . .
C426 C 0.1481(5) 0.5373(3) 0.2061(4) 0.0378 1.0000 Uani . . . . . .
C431 C 0.2021(4) 0.7242(3) 0.1950(3) 0.0309 1.0000 Uani . . . . . .
C432 C 0.1379(5) 0.7652(4) 0.1864(4) 0.0442 1.0000 Uani . . . . . .
C433 C 0.1346(5) 0.8184(4) 0.1519(4) 0.0476 1.0000 Uani . . . . . .
C434 C 0.1942(5) 0.8307(4) 0.1262(4) 0.0456 1.0000 Uani . . . . . .
C435 C 0.2583(6) 0.7889(5) 0.1362(5) 0.0600 1.0000 Uani . . . . . .
C436 C 0.2636(6) 0.7360(4) 0.1708(4) 0.0509 1.0000 Uani . . . . . .
C501 C 0.9154(9) 0.5202(6) 0.6438(6) 0.1010 1.0000 Uani . . . . . .
C601 C 0.6601(15) 0.5930(12) 0.6403(10) 0.2593 1.0000 Uani D U . . . .
C701 C 0.4050(16) 0.5895(16) 0.527(3) 0.2087 0.5 Uani D U . . . .
H1221 H 0.3750 0.2817 0.8816 0.0554 1.0000 Uiso R . . . . .
H1231 H 0.4483 0.3252 0.9838 0.0725 1.0000 Uiso R . . . . .
H1241 H 0.4543 0.4335 0.9959 0.0907 1.0000 Uiso R . . . . .
H1251 H 0.3855 0.4990 0.9107 0.0779 1.0000 Uiso R . . . . .
H1261 H 0.3118 0.4568 0.8080 0.0579 1.0000 Uiso R . . . . .
H1321 H 0.3544 0.4159 0.7086 0.0647 1.0000 Uiso R . . . . .
H1331 H 0.3061 0.4897 0.6263 0.0828 1.0000 Uiso R . . . . .
H1341 H 0.1609 0.4999 0.5692 0.0691 1.0000 Uiso R . . . . .
H1351 H 0.0641 0.4410 0.5972 0.0579 1.0000 Uiso R . . . . .
H1361 H 0.1112 0.3672 0.6810 0.0443 1.0000 Uiso R . . . . .
H2221 H 0.2539 0.0503 0.6386 0.0415 1.0000 Uiso R . . . . .
H2231 H 0.2019 -0.0402 0.5784 0.0483 1.0000 Uiso R . . . . .
H2241 H 0.1531 -0.0350 0.4665 0.0504 1.0000 Uiso R . . . . .
H2251 H 0.1595 0.0582 0.4159 0.0538 1.0000 Uiso R . . . . .
H2261 H 0.2124 0.1492 0.4752 0.0421 1.0000 Uiso R . . . . .
H2321 H 0.1483 0.2497 0.5432 0.0611 1.0000 Uiso R . . . . .
H2331 H 0.1316 0.3347 0.4735 0.0702 1.0000 Uiso R . . . . .
H2341 H 0.2491 0.3757 0.4569 0.0797 1.0000 Uiso R . . . . .
H2351 H 0.3814 0.3282 0.5018 0.0982 1.0000 Uiso R . . . . .
H2361 H 0.3980 0.2408 0.5694 0.0660 1.0000 Uiso R . . . . .
H3221 H 0.3305 0.7547 0.5205 0.0557 1.0000 Uiso R . . . . .
H3231 H 0.4184 0.7972 0.6164 0.0662 1.0000 Uiso R . . . . .
H3241 H 0.4411 0.9051 0.6273 0.0577 1.0000 Uiso R . . . . .
H3251 H 0.3804 0.9704 0.5383 0.0574 1.0000 Uiso R . . . . .
H3261 H 0.2898 0.9281 0.4400 0.0467 1.0000 Uiso R . . . . .
H3321 H 0.2897 0.8643 0.3160 0.0498 1.0000 Uiso R . . . . .
H3331 H 0.2396 0.9487 0.2445 0.0658 1.0000 Uiso R . . . . .
H3341 H 0.1134 0.9967 0.2343 0.0677 1.0000 Uiso R . . . . .
H3351 H 0.0321 0.9617 0.2929 0.0778 1.0000 Uiso R . . . . .
H3361 H 0.0761 0.8720 0.3592 0.0581 1.0000 Uiso R . . . . .
H4221 H 0.0851 0.6566 0.1116 0.0437 1.0000 Uiso R . . . . .
H4231 H -0.0003 0.5796 0.0450 0.0570 1.0000 Uiso R . . . . .
H4241 H 0.0091 0.4768 0.0792 0.0570 1.0000 Uiso R . . . . .
H4251 H 0.1003 0.4492 0.1806 0.0582 1.0000 Uiso R . . . . .
H4261 H 0.1874 0.5258 0.2491 0.0472 1.0000 Uiso R . . . . .
H4321 H 0.0943 0.7567 0.2047 0.0558 1.0000 Uiso R . . . . .
H4331 H 0.0881 0.8483 0.1456 0.0577 1.0000 Uiso R . . . . .
H4341 H 0.1911 0.8688 0.1010 0.0527 1.0000 Uiso R . . . . .
H4351 H 0.3020 0.7972 0.1179 0.0779 1.0000 Uiso R . . . . .
H4361 H 0.3110 0.7067 0.1781 0.0679 1.0000 Uiso R . . . . .
H5011 H 0.9296 0.5529 0.6768 0.1086 1.0000 Uiso R . . . . .
H5012 H 0.9463 0.4817 0.6621 0.1086 1.0000 Uiso R . . . . .
H6011 H 0.7145 0.6069 0.6383 0.3149 0.52 Uiso R . . . . .
H6012 H 0.6388 0.5572 0.6115 0.3149 0.52 Uiso R . . . . .
H6013 H 0.6718 0.6378 0.6385 0.3149 0.48 Uiso R . . . . .
H6014 H 0.6941 0.5689 0.6209 0.3149 0.48 Uiso R . . . . .
H7011 H 0.4470 0.5850 0.571 0.2623 0.50 Uiso R . . . . .
H7012 H 0.4232 0.6226 0.504 0.2623 0.50 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Au -2.0133 8.8022 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956
12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.150
-1 0 0 0.150
0 1 1 0.065
0 -1 -1 0.020
0 -1 1 0.001
0 1 -1 0.090
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Au2 . Au1 . Cl1 . 166.28(5) yes
Au2 . Au1 . P1 . 85.76(5) yes
Cl1 . Au1 . P1 . 92.20(7) yes
Au2 . Au1 . C212 . 90.3(2) yes
Cl1 . Au1 . C212 . 92.2(2) yes
P1 . Au1 . C212 . 175.3(2) yes
Au1 . Au2 . Cl2 . 166.75(5) yes
Au1 . Au2 . P2 . 83.08(4) yes
Cl2 . Au2 . P2 . 93.25(6) yes
Au1 . Au2 . C112 . 90.09(19) yes
Cl2 . Au2 . C112 . 93.0(2) yes
P2 . Au2 . C112 . 172.9(2) yes
Au4 . Au3 . Cl3 . 170.86(6) yes
Au4 . Au3 . P3 . 84.85(4) yes
Cl3 . Au3 . P3 . 92.28(7) yes
Au4 . Au3 . C412 . 89.09(18) yes
Cl3 . Au3 . C412 . 93.77(19) yes
P3 . Au3 . C412 . 173.93(18) yes
Au3 . Au4 . Cl4 . 173.16(5) yes
Au3 . Au4 . P4 . 82.09(4) yes
Cl4 . Au4 . P4 . 93.52(6) yes
Au3 . Au4 . C312 . 90.39(19) yes
Cl4 . Au4 . C312 . 93.48(19) yes
P4 . Au4 . C312 . 170.9(2) yes
Au1 . P1 . C111 . 106.6(2) yes
Au1 . P1 . C121 . 111.4(3) yes
C111 . P1 . C121 . 105.2(3) yes
Au1 . P1 . C131 . 112.7(2) yes
C111 . P1 . C131 . 110.6(3) yes
C121 . P1 . C131 . 110.0(4) yes
Au2 . P2 . C211 . 105.8(2) yes
Au2 . P2 . C221 . 116.0(2) yes
C211 . P2 . C221 . 107.0(3) yes
Au2 . P2 . C231 . 109.0(2) yes
C211 . P2 . C231 . 110.7(3) yes
C221 . P2 . C231 . 108.3(3) yes
Au3 . P3 . C311 . 106.9(2) yes
Au3 . P3 . C321 . 110.7(2) yes
C311 . P3 . C321 . 105.5(3) yes
Au3 . P3 . C331 . 114.2(2) yes
C311 . P3 . C331 . 110.9(3) yes
C321 . P3 . C331 . 108.4(3) yes
Au4 . P4 . C411 . 104.9(2) yes
Au4 . P4 . C421 . 113.9(2) yes
C411 . P4 . C421 . 110.1(3) yes
Au4 . P4 . C431 . 111.6(2) yes
C411 . P4 . C431 . 108.2(3) yes
C421 . P4 . C431 . 107.9(3) yes
P1 . C111 . C112 . 116.0(5) yes
P1 . C111 . C116 . 121.5(5) yes
C112 . C111 . C116 . 121.5(6) yes
C111 . C112 . Au2 . 121.3(5) yes
C111 . C112 . C113 . 116.9(6) yes
Au2 . C112 . C113 . 121.5(5) yes
C112 . C113 . F113 . 122.1(6) yes
C112 . C113 . C114 . 121.5(7) yes
F113 . C113 . C114 . 116.5(6) yes
C113 . C114 . F114 . 119.3(7) yes
C113 . C114 . C115 . 119.7(7) yes
F114 . C114 . C115 . 121.0(6) yes
F115 . C115 . C114 . 118.5(7) yes
F115 . C115 . C116 . 121.2(7) yes
C114 . C115 . C116 . 120.3(7) yes
C111 . C116 . F116 . 121.6(6) yes
C111 . C116 . C115 . 119.9(7) yes
F116 . C116 . C115 . 118.5(6) yes
P1 . C121 . C122 . 117.0(6) yes
P1 . C121 . C126 . 123.0(6) yes
C122 . C121 . C126 . 120.0(7) yes
C121 . C122 . C123 . 120.1(9) yes
C121 . C122 . H1221 . 119.9 no
C123 . C122 . H1221 . 119.9 no
C122 . C123 . C124 . 119.0(9) yes
C122 . C123 . H1231 . 120.5 no
C124 . C123 . H1231 . 120.5 no
C123 . C124 . C125 . 121.6(9) yes
C123 . C124 . H1241 . 119.2 no
C125 . C124 . H1241 . 119.2 no
C124 . C125 . C126 . 120.2(9) yes
C124 . C125 . H1251 . 119.9 no
C126 . C125 . H1251 . 119.9 no
C125 . C126 . C121 . 119.1(9) yes
C125 . C126 . H1261 . 120.4 no
C121 . C126 . H1261 . 120.4 no
P1 . C131 . C132 . 118.5(6) yes
P1 . C131 . C136 . 121.3(6) yes
C132 . C131 . C136 . 120.0(7) yes
C131 . C132 . C133 . 121.1(8) yes
C131 . C132 . H1321 . 119.5 no
C133 . C132 . H1321 . 119.5 no
C132 . C133 . C134 . 119.3(9) yes
C132 . C133 . H1331 . 120.4 no
C134 . C133 . H1331 . 120.4 no
C133 . C134 . C135 . 120.4(8) yes
C133 . C134 . H1341 . 119.8 no
C135 . C134 . H1341 . 119.8 no
C134 . C135 . C136 . 121.0(8) yes
C134 . C135 . H1351 . 119.5 no
C136 . C135 . H1351 . 119.5 no
C135 . C136 . C131 . 118.2(7) yes
C135 . C136 . H1361 . 120.9 no
C131 . C136 . H1361 . 120.9 no
P2 . C211 . C212 . 115.0(5) yes
P2 . C211 . C216 . 125.8(6) yes
C212 . C211 . C216 . 118.7(7) yes
C211 . C212 . Au1 . 120.2(5) yes
C211 . C212 . C213 . 118.0(7) yes
Au1 . C212 . C213 . 121.8(6) yes
F213 . C213 . C212 . 120.2(7) yes
F213 . C213 . C214 . 117.0(7) yes
C212 . C213 . C214 . 122.8(7) yes
F214 . C214 . C213 . 121.4(7) yes
F214 . C214 . C215 . 119.3(7) yes
C213 . C214 . C215 . 119.3(7) yes
F215 . C215 . C214 . 119.8(7) yes
F215 . C215 . C216 . 120.5(7) yes
C214 . C215 . C216 . 119.7(7) yes
F216 . C216 . C215 . 117.3(6) yes
F216 . C216 . C211 . 121.2(7) yes
C215 . C216 . C211 . 121.5(7) yes
P2 . C221 . C222 . 118.0(5) yes
P2 . C221 . C226 . 122.2(5) yes
C222 . C221 . C226 . 119.8(7) yes
C221 . C222 . C223 . 120.9(7) yes
C221 . C222 . H2221 . 119.5 no
C223 . C222 . H2221 . 119.5 no
C222 . C223 . C224 . 119.0(7) yes
C222 . C223 . H2231 . 120.5 no
C224 . C223 . H2231 . 120.5 no
C223 . C224 . C225 . 120.4(8) yes
C223 . C224 . H2241 . 119.8 no
C225 . C224 . H2241 . 119.8 no
C224 . C225 . C226 . 121.1(7) yes
C224 . C225 . H2251 . 119.4 no
C226 . C225 . H2251 . 119.4 no
C221 . C226 . C225 . 118.7(7) yes
C221 . C226 . H2261 . 120.6 no
C225 . C226 . H2261 . 120.6 no
P2 . C231 . C232 . 117.1(5) yes
P2 . C231 . C236 . 121.9(6) yes
C232 . C231 . C236 . 121.1(7) yes
C231 . C232 . C233 . 119.4(7) yes
C231 . C232 . H2321 . 120.3 no
C233 . C232 . H2321 . 120.3 no
C232 . C233 . C234 . 119.7(8) yes
C232 . C233 . H2331 . 120.2 no
C234 . C233 . H2331 . 120.2 no
C233 . C234 . C235 . 121.0(9) yes
C233 . C234 . H2341 . 119.5 no
C235 . C234 . H2341 . 119.5 no
C234 . C235 . C236 . 119.6(9) yes
C234 . C235 . H2351 . 120.2 no
C236 . C235 . H2351 . 120.2 no
C235 . C236 . C231 . 119.1(8) yes
C235 . C236 . H2361 . 120.4 no
C231 . C236 . H2361 . 120.4 no
P3 . C311 . C312 . 116.4(5) yes
P3 . C311 . C316 . 122.8(5) yes
C312 . C311 . C316 . 120.1(6) yes
C311 . C312 . Au4 . 119.5(5) yes
C311 . C312 . C313 . 118.1(6) yes
Au4 . C312 . C313 . 121.7(5) yes
C312 . C313 . F313 . 122.1(6) yes
C312 . C313 . C314 . 120.9(7) yes
F313 . C313 . C314 . 117.0(6) yes
C313 . C314 . F314 . 119.6(7) yes
C313 . C314 . C315 . 120.8(6) yes
F314 . C314 . C315 . 119.6(6) yes
F315 . C315 . C314 . 120.8(6) yes
F315 . C315 . C316 . 119.8(7) yes
C314 . C315 . C316 . 119.3(6) yes
C311 . C316 . F316 . 121.0(6) yes
C311 . C316 . C315 . 120.6(7) yes
F316 . C316 . C315 . 118.5(6) yes
P3 . C321 . C322 . 118.4(6) yes
P3 . C321 . C326 . 122.2(6) yes
C322 . C321 . C326 . 119.4(7) yes
C321 . C322 . C323 . 120.6(9) yes
C321 . C322 . H3221 . 119.7 no
C323 . C322 . H3221 . 119.7 no
C322 . C323 . C324 . 121.0(9) yes
C322 . C323 . H3231 . 119.5 no
C324 . C323 . H3231 . 119.5 no
C323 . C324 . C325 . 119.4(8) yes
C323 . C324 . H3241 . 120.3 no
C325 . C324 . H3241 . 120.3 no
C324 . C325 . C326 . 120.3(8) yes
C324 . C325 . H3251 . 119.8 no
C326 . C325 . H3251 . 119.8 no
C325 . C326 . C321 . 119.2(8) yes
C325 . C326 . H3261 . 120.4 no
C321 . C326 . H3261 . 120.4 no
P3 . C331 . C332 . 117.2(6) yes
P3 . C331 . C336 . 122.3(6) yes
C332 . C331 . C336 . 120.3(7) yes
C331 . C332 . C333 . 119.7(7) yes
C331 . C332 . H3321 . 120.1 no
C333 . C332 . H3321 . 120.1 no
C332 . C333 . C334 . 119.9(8) yes
C332 . C333 . H3331 . 120.0 no
C334 . C333 . H3331 . 120.0 no
C333 . C334 . C335 . 121.1(9) yes
C333 . C334 . H3341 . 119.4 no
C335 . C334 . H3341 . 119.4 no
C334 . C335 . C336 . 119.7(9) yes
C334 . C335 . H3351 . 120.2 no
C336 . C335 . H3351 . 120.2 no
C335 . C336 . C331 . 119.1(8) yes
C335 . C336 . H3361 . 120.4 no
C331 . C336 . H3361 . 120.4 no
P4 . C411 . C412 . 114.2(5) yes
P4 . C411 . C416 . 126.3(6) yes
C412 . C411 . C416 . 119.5(7) yes
C411 . C412 . Au3 . 120.1(5) yes
C411 . C412 . C413 . 116.7(7) yes
Au3 . C412 . C413 . 122.9(5) yes
F413 . C413 . C412 . 119.7(7) yes
F413 . C413 . C414 . 117.4(7) yes
C412 . C413 . C414 . 122.8(7) yes
F414 . C414 . C413 . 120.2(8) yes
F414 . C414 . C415 . 119.8(7) yes
C413 . C414 . C415 . 120.0(7) yes
F415 . C415 . C414 . 119.6(7) yes
F415 . C415 . C416 . 121.7(7) yes
C414 . C415 . C416 . 118.7(7) yes
C411 . C416 . F416 . 120.7(7) yes
C411 . C416 . C415 . 122.1(7) yes
F416 . C416 . C415 . 117.2(6) yes
P4 . C421 . C422 . 120.6(6) yes
P4 . C421 . C426 . 118.7(6) yes
C422 . C421 . C426 . 120.7(7) yes
C421 . C422 . C423 . 119.1(8) yes
C421 . C422 . H4221 . 120.5 no
C423 . C422 . H4221 . 120.5 no
C422 . C423 . C424 . 120.5(8) yes
C422 . C423 . H4231 . 119.8 no
C424 . C423 . H4231 . 119.8 no
C423 . C424 . C425 . 120.7(8) yes
C423 . C424 . H4241 . 119.6 no
C425 . C424 . H4241 . 119.6 no
C424 . C425 . C426 . 119.9(8) yes
C424 . C425 . H4251 . 120.0 no
C426 . C425 . H4251 . 120.0 no
C425 . C426 . C421 . 119.2(7) yes
C425 . C426 . H4261 . 120.4 no
C421 . C426 . H4261 . 120.4 no
P4 . C431 . C432 . 118.3(5) yes
P4 . C431 . C436 . 120.8(6) yes
C432 . C431 . C436 . 120.9(7) yes
C431 . C432 . C433 . 119.2(7) yes
C431 . C432 . H4321 . 120.4 no
C433 . C432 . H4321 . 120.4 no
C432 . C433 . C434 . 121.1(8) yes
C432 . C433 . H4331 . 119.4 no
C434 . C433 . H4331 . 119.4 no
C433 . C434 . C435 . 118.3(7) yes
C433 . C434 . H4341 . 120.9 no
C435 . C434 . H4341 . 120.8 no
C434 . C435 . C436 . 121.8(7) yes
C434 . C435 . H4351 . 119.1 no
C436 . C435 . H4351 . 119.1 no
C431 . C436 . C435 . 118.7(8) yes
C431 . C436 . H4361 . 120.6 no
C435 . C436 . H4361 . 120.6 no
Cl51 . C501 . Cl52 . 112.0(7) yes
Cl51 . C501 . H5011 . 108.8 no
Cl52 . C501 . H5011 . 108.8 no
Cl51 . C501 . H5012 . 108.8 no
Cl52 . C501 . H5012 . 108.8 no
H5011 . C501 . H5012 . 109.5 no
Cl63 . C601 . Cl61 . 99.8(12) yes
Cl61 . C601 . Cl62 . 114.1(13) yes
Cl61 . C601 . H6011 . 108.4 no
Cl62 . C601 . H6011 . 108.4 no
Cl61 . C601 . H6012 . 108.2 no
Cl62 . C601 . H6012 . 108.2 no
H6011 . C601 . H6012 . 109.5 no
Cl63 . C601 . H6013 . 112.0 no
Cl61 . C601 . H6013 . 111.9 no
Cl63 . C601 . H6014 . 111.7 no
Cl61 . C601 . H6014 . 111.8 no
H6013 . C601 . H6014 . 109.5 no
Cl72 . C701 . Cl71 . 107.7(12) yes
Cl72 . C701 . H7011 . 110.0 no
Cl71 . C701 . H7011 . 110.0 no
Cl72 . C701 . H7012 . 109.9 no
Cl71 . C701 . H7012 . 109.9 no
H7011 . C701 . H7012 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 . Au2 . 2.5416(4) yes
Au1 . Cl1 . 2.3615(18) yes
Au1 . P1 . 2.3290(17) yes
Au1 . C212 . 2.072(7) yes
Au2 . Cl2 . 2.3749(17) yes
Au2 . P2 . 2.3378(17) yes
Au2 . C112 . 2.067(7) yes
Au3 . Au4 . 2.5330(4) yes
Au3 . Cl3 . 2.3685(18) yes
Au3 . P3 . 2.3358(18) yes
Au3 . C412 . 2.076(7) yes
Au4 . Cl4 . 2.3628(17) yes
Au4 . P4 . 2.3347(17) yes
Au4 . C312 . 2.082(6) yes
Cl51 . C501 . 1.770(15) yes
Cl52 . C501 . 1.723(16) yes
Cl61 . C601 . 1.681(16) yes
Cl62 . C601 . 1.665(17) yes
Cl63 . C601 . 1.722(17) yes
Cl71 . C701 . 1.696(18) yes
Cl72 . C701 . 1.748(18) yes
P1 . C111 . 1.819(7) yes
P1 . C121 . 1.795(7) yes
P1 . C131 . 1.806(8) yes
P2 . C211 . 1.808(7) yes
P2 . C221 . 1.802(7) yes
P2 . C231 . 1.813(7) yes
P3 . C311 . 1.817(7) yes
P3 . C321 . 1.801(7) yes
P3 . C331 . 1.798(8) yes
P4 . C411 . 1.804(7) yes
P4 . C421 . 1.815(7) yes
P4 . C431 . 1.815(7) yes
F113 . C113 . 1.350(9) yes
F114 . C114 . 1.351(8) yes
F115 . C115 . 1.359(8) yes
F116 . C116 . 1.333(8) yes
F213 . C213 . 1.368(9) yes
F214 . C214 . 1.341(9) yes
F215 . C215 . 1.347(9) yes
F216 . C216 . 1.354(9) yes
F313 . C313 . 1.348(8) yes
F314 . C314 . 1.341(8) yes
F315 . C315 . 1.341(7) yes
F316 . C316 . 1.350(8) yes
F413 . C413 . 1.362(9) yes
F414 . C414 . 1.338(9) yes
F415 . C415 . 1.336(8) yes
F416 . C416 . 1.350(9) yes
C111 . C112 . 1.388(10) yes
C111 . C116 . 1.389(9) yes
C112 . C113 . 1.391(10) yes
C113 . C114 . 1.391(10) yes
C114 . C115 . 1.368(11) yes
C115 . C116 . 1.365(10) yes
C121 . C122 . 1.397(11) yes
C121 . C126 . 1.392(11) yes
C122 . C123 . 1.401(12) yes
C122 . H1221 . 1.000 no
C123 . C124 . 1.376(16) yes
C123 . H1231 . 1.000 no
C124 . C125 . 1.369(15) yes
C124 . H1241 . 1.000 no
C125 . C126 . 1.402(12) yes
C125 . H1251 . 1.000 no
C126 . H1261 . 1.000 no
C131 . C132 . 1.380(11) yes
C131 . C136 . 1.396(10) yes
C132 . C133 . 1.385(13) yes
C132 . H1321 . 1.000 no
C133 . C134 . 1.371(13) yes
C133 . H1331 . 1.000 no
C134 . C135 . 1.380(13) yes
C134 . H1341 . 1.000 no
C135 . C136 . 1.397(11) yes
C135 . H1351 . 1.000 no
C136 . H1361 . 1.000 no
C211 . C212 . 1.409(10) yes
C211 . C216 . 1.375(10) yes
C212 . C213 . 1.368(10) yes
C213 . C214 . 1.365(11) yes
C214 . C215 . 1.362(11) yes
C215 . C216 . 1.377(11) yes
C221 . C222 . 1.383(10) yes
C221 . C226 . 1.393(10) yes
C222 . C223 . 1.384(11) yes
C222 . H2221 . 1.000 no
C223 . C224 . 1.382(11) yes
C223 . H2231 . 1.000 no
C224 . C225 . 1.369(12) yes
C224 . H2241 . 1.000 no
C225 . C226 . 1.387(11) yes
C225 . H2251 . 1.000 no
C226 . H2261 . 1.000 no
C231 . C232 . 1.379(10) yes
C231 . C236 . 1.374(10) yes
C232 . C233 . 1.383(12) yes
C232 . H2321 . 1.000 no
C233 . C234 . 1.369(13) yes
C233 . H2331 . 1.000 no
C234 . C235 . 1.375(15) yes
C234 . H2341 . 1.000 no
C235 . C236 . 1.391(13) yes
C235 . H2351 . 1.000 no
C236 . H2361 . 1.000 no
C311 . C312 . 1.375(10) yes
C311 . C316 . 1.399(9) yes
C312 . C313 . 1.398(9) yes
C313 . C314 . 1.382(9) yes
C314 . C315 . 1.352(11) yes
C315 . C316 . 1.382(10) yes
C321 . C322 . 1.393(11) yes
C321 . C326 . 1.398(11) yes
C322 . C323 . 1.366(12) yes
C322 . H3221 . 1.000 no
C323 . C324 . 1.381(13) yes
C323 . H3231 . 1.000 no
C324 . C325 . 1.387(12) yes
C324 . H3241 . 1.000 no
C325 . C326 . 1.402(11) yes
C325 . H3251 . 1.000 no
C326 . H3261 . 1.000 no
C331 . C332 . 1.397(10) yes
C331 . C336 . 1.379(11) yes
C332 . C333 . 1.400(12) yes
C332 . H3321 . 1.000 no
C333 . C334 . 1.353(13) yes
C333 . H3331 . 1.000 no
C334 . C335 . 1.390(13) yes
C334 . H3341 . 1.000 no
C335 . C336 . 1.408(13) yes
C335 . H3351 . 1.000 no
C336 . H3361 . 1.000 no
C411 . C412 . 1.396(10) yes
C411 . C416 . 1.396(10) yes
C412 . C413 . 1.388(10) yes
C413 . C414 . 1.371(11) yes
C414 . C415 . 1.371(12) yes
C415 . C416 . 1.360(10) yes
C421 . C422 . 1.388(10) yes
C421 . C426 . 1.369(10) yes
C422 . C423 . 1.376(11) yes
C422 . H4221 . 1.000 no
C423 . C424 . 1.365(13) yes
C423 . H4231 . 1.000 no
C424 . C425 . 1.360(12) yes
C424 . H4241 . 1.000 no
C425 . C426 . 1.397(11) yes
C425 . H4251 . 1.000 no
C426 . H4261 . 1.000 no
C431 . C432 . 1.376(11) yes
C431 . C436 . 1.386(10) yes
C432 . C433 . 1.391(11) yes
C432 . H4321 . 1.000 no
C433 . C434 . 1.381(11) yes
C433 . H4331 . 1.000 no
C434 . C435 . 1.384(13) yes
C434 . H4341 . 1.000 no
C435 . C436 . 1.380(12) yes
C435 . H4351 . 1.000 no
C436 . H4361 . 1.000 no
C501 . H5011 . 1.000 no
C501 . H5012 . 1.000 no
C601 . H6011 . 1.000 no
C601 . H6012 . 1.000 no
C601 . H6013 . 1.000 no
C601 . H6014 . 1.000 no
C701 . H7011 . 1.000 no
C701 . H7012 . 1.000 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl1 C415 3.273(9) . 2_666 no
Cl1 C414 3.44(1) . 2_666 no
Cl1 C323 3.491(8) . 3_646 no
Cl1 F415 3.492(5) . 2_666 no
Cl2 C315 3.402(7) . 2_566 no
Cl2 F315 3.449(4) . 2_566 no
Cl2 C316 3.507(6) . 2_566 no
Cl2 C425 3.566(9) . 4 no
Cl3 C215 3.48(1) . 2_666 no
Cl3 C216 3.54(1) . 2_666 no
Cl4 C116 3.347(6) . 2_566 no
Cl4 F116 3.385(4) . 2_566 no
Cl4 C115 3.434(7) . 2_566 no
Cl4 F115 3.582(4) . 2_566 no
Cl51 F313 3.344(5) . 2_666 no
Cl51 F114 3.393(6) . 3_656 no
Cl52 C601 3.38(3) . . no
Cl52 F313 3.413(7) . 2_666 no
Cl52 Cl72 3.51(1) . 2_666 no
Cl61 F415 3.54(1) . 2_666 no
Cl61 C415 3.55(1) . 2_666 no
Cl62 F213 3.23(3) . 3_656 no
Cl62 C701 3.38(4) . . no
Cl63 C701 2.58(4) . . no
Cl63 Cl72 3.30(3) . 2_666 no
Cl63 Cl72 3.34(2) . . no
Cl72 Cl72 3.56(3) . 2_666 no
Cl72 F414 3.57(2) . 2_666 no
F113 C425 3.41(1) . 4 no
F113 C501 3.45(2) . 3_646 no
F113 C335 3.59(1) . 2_566 no
F114 C433 3.23(1) . 2_566 no
F114 C432 3.28(1) . 2_566 no
F114 C501 3.48(1) . 3_646 no
F114 C233 3.513(9) . 4 no
F115 C422 3.359(9) . 2_566 no
F115 F315 3.395(8) . 3_546 no
F115 C226 3.583(7) . 4 no
F115 C432 3.596(9) . 2_566 no
F116 C225 3.25(1) . 4 no
F116 C226 3.518(8) . 4 no
F213 C435 3.39(1) . 2_666 no
F214 C435 3.28(1) . 2_666 no
F214 C434 3.466(9) . 2_666 no
F215 C125 3.05(1) . 3_646 no
F215 C126 3.23(1) . 3_646 no
F215 F415 3.41(1) . 4 no
F216 C124 3.06(1) . 4_554 no
F216 C123 3.49(1) . 4_554 no
F313 C501 3.11(1) . 2_666 no
F313 C135 3.37(1) . 2_566 no
F314 C135 3.444(9) . 2_566 no
F314 C434 3.523(8) . 4_565 no
F314 C433 3.529(9) . 4_565 no
F314 C233 3.57(1) . 2_566 no
F315 C422 3.217(9) . 4_565 no
F315 C433 3.474(9) . 4_565 no
F315 C432 3.582(9) . 4_565 no
F316 C224 3.46(1) . 1_565 no
F413 C235 3.16(1) . 2_666 no
F413 C701 3.29(6) . . no
F413 C236 3.50(1) . 2_666 no
F414 C133 3.38(1) . 2_666 no
F414 C132 3.46(1) . 2_666 no
F415 C215 3.39(1) . 4_554 no
F415 C214 3.57(1) . 4_554 no
F416 C223 3.279(9) . 4_554 no
F416 C222 3.374(8) . 4_554 no
F416 C324 3.44(1) . 4_564 no
C123 C324 3.44(1) . 3_646 no
C123 C323 3.57(1) . 3_646 no
C124 C324 3.46(2) . 3_646 no
C124 C325 3.51(2) . 3_646 no
C222 C425 3.51(1) . 4 no
C223 C424 3.35(1) . 4 no
C223 C325 3.46(1) . 1_545 no
C223 C423 3.48(1) . 4 no
C223 C425 3.59(1) . 4 no
C224 C326 3.38(1) . 1_545 no
C224 C325 3.53(1) . 1_545 no
C225 C423 3.53(1) . 3_545 no
C314 C434 3.543(9) . 4_565 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Au1 Au2 P2 C211 . . . . 41.7(2) no
Au1 Au2 P2 C221 . . . . 160.1(2) no
Au1 Au2 P2 C231 . . . . -77.4(2) no
Au1 Au2 C112 C111 . . . . 41.6(5) no
Au1 Au2 C112 C113 . . . . -144.2(5) no
Au1 P1 C111 C112 . . . . -15.9(5) no
Au1 P1 C111 C116 . . . . 152.9(4) no
Au1 P1 C121 C122 . . . . -50.1(7) no
Au1 P1 C121 C126 . . . . 131.8(7) no
Au1 P1 C131 C132 . . . . -60.1(7) no
Au1 P1 C131 C136 . . . . 115.3(7) no
Au1 C212 C211 P2 . . . . -12.6(8) no
Au1 C212 C211 C216 . . . . 174.4(6) no
Au1 C212 C213 F213 . . . . 5(1) no
Au1 C212 C213 C214 . . . . -176.3(7) no
Au2 Au1 P1 C111 . . . . 33.6(2) no
Au2 Au1 P1 C121 . . . . 148.0(3) no
Au2 Au1 P1 C131 . . . . -87.9(3) no
Au2 Au1 C212 C211 . . . . 40.6(6) no
Au2 Au1 C212 C213 . . . . -142.4(7) no
Au2 P2 C211 C212 . . . . -26.7(6) no
Au2 P2 C211 C216 . . . . 145.7(7) no
Au2 P2 C221 C222 . . . . -54.8(7) no
Au2 P2 C221 C226 . . . . 127.2(6) no
Au2 P2 C231 C232 . . . . -50.2(6) no
Au2 P2 C231 C236 . . . . 128.9(6) no
Au2 C112 C111 P1 . . . . -20.5(6) no
Au2 C112 C111 C116 . . . . 170.6(4) no
Au2 C112 C113 F113 . . . . 8.3(8) no
Au2 C112 C113 C114 . . . . -172.4(4) no
Au3 Au4 P4 C411 . . . . 45.1(2) no
Au3 Au4 P4 C421 . . . . 165.6(2) no
Au3 Au4 P4 C431 . . . . -71.9(2) no
Au3 Au4 C312 C311 . . . . 44.4(5) no
Au3 Au4 C312 C313 . . . . -145.6(5) no
Au3 P3 C311 C312 . . . . -14.0(5) no
Au3 P3 C311 C316 . . . . 156.3(4) no
Au3 P3 C321 C322 . . . . -56.3(7) no
Au3 P3 C321 C326 . . . . 121.8(7) no
Au3 P3 C331 C332 . . . . -41.5(6) no
Au3 P3 C331 C336 . . . . 143.7(5) no
Au3 C412 C411 P4 . . . . -12.5(8) no
Au3 C412 C411 C416 . . . . 169.6(6) no
Au3 C412 C413 F413 . . . . 10(1) no
Au3 C412 C413 C414 . . . . -171.6(7) no
Au4 Au3 P3 C311 . . . . 33.7(2) no
Au4 Au3 P3 C321 . . . . 148.1(3) no
Au4 Au3 P3 C331 . . . . -89.2(2) no
Au4 Au3 C412 C411 . . . . 42.9(6) no
Au4 Au3 C412 C413 . . . . -143.8(7) no
Au4 P4 C411 C412 . . . . -29.3(6) no
Au4 P4 C411 C416 . . . . 148.5(6) no
Au4 P4 C421 C422 . . . . 109.1(6) no
Au4 P4 C421 C426 . . . . -67.2(7) no
Au4 P4 C431 C432 . . . . -38.1(6) no
Au4 P4 C431 C436 . . . . 141.0(5) no
Au4 C312 C311 P3 . . . . -23.5(6) no
Au4 C312 C311 C316 . . . . 165.9(4) no
Au4 C312 C313 F313 . . . . 15.4(8) no
Au4 C312 C313 C314 . . . . -166.4(4) no
CL1 Au1 P1 C111 . . . . -160.0(2) no
CL1 Au1 P1 C121 . . . . -45.6(3) no
CL1 Au1 P1 C131 . . . . 78.5(3) no
CL1 Au1 C212 C211 . . . . -125.9(6) no
CL1 Au1 C212 C213 . . . . 51.0(7) no
CL2 Au2 P2 C211 . . . . -151.0(2) no
CL2 Au2 P2 C221 . . . . -32.7(2) no
CL2 Au2 P2 C231 . . . . 89.9(2) no
CL2 Au2 C112 C111 . . . . -125.5(5) no
CL2 Au2 C112 C113 . . . . 48.7(5) no
CL3 Au3 P3 C311 . . . . -155.0(2) no
CL3 Au3 P3 C321 . . . . -40.6(3) no
CL3 Au3 P3 C331 . . . . 82.1(2) no
CL3 Au3 C412 C411 . . . . -128.4(6) no
CL3 Au3 C412 C413 . . . . 44.9(7) no
CL4 Au4 P4 C411 . . . . -140.2(2) no
CL4 Au4 P4 C421 . . . . -19.7(2) no
CL4 Au4 P4 C431 . . . . 102.9(2) no
CL4 Au4 C312 C311 . . . . -129.9(5) no
CL4 Au4 C312 C313 . . . . 40.1(5) no
P1 Au1 Au2 P2 . . . . 143.05(6) no
P1 Au1 Au2 C112 . . . . -35.2(2) no
P1 C111 C112 C113 . . . . 165.0(4) no
P1 C111 C116 F116 . . . . 14.9(8) no
P1 C111 C116 C115 . . . . -164.9(5) no
P1 C121 C122 C123 . . . . -177.2(8) no
P1 C121 C126 C125 . . . . 177.1(8) no
P1 C131 C132 C133 . . . . 176.9(8) no
P1 C131 C136 C135 . . . . -176.2(7) no
P2 Au2 Au1 C212 . . . . -39.5(2) no
P2 C211 C212 C213 . . . . 170.4(6) no
P2 C211 C216 F216 . . . . 10(1) no
P2 C211 C216 C215 . . . . -169.8(7) no
P2 C221 C222 C223 . . . . -177.9(7) no
P2 C221 C226 C225 . . . . 178.2(7) no
P2 C231 C232 C233 . . . . -179.3(7) no
P2 C231 C236 C235 . . . . -179.6(8) no
P3 Au3 Au4 P4 . . . . 138.47(6) no
P3 Au3 Au4 C312 . . . . -36.4(2) no
P3 C311 C312 C313 . . . . 166.1(4) no
P3 C311 C316 F316 . . . . 11.6(8) no
P3 C311 C316 C315 . . . . -168.8(5) no
P3 C321 C322 C323 . . . . -179.1(8) no
P3 C321 C326 C325 . . . . 179.4(7) no
P3 C331 C332 C333 . . . . -174.9(6) no
P3 C331 C336 C335 . . . . 172.2(6) no
P4 Au4 Au3 C412 . . . . -42.0(2) no
P4 C411 C412 C413 . . . . 173.9(6) no
P4 C411 C416 F416 . . . . 5(1) no
P4 C411 C416 C415 . . . . -173.5(6) no
P4 C421 C422 C423 . . . . -176.3(7) no
P4 C421 C426 C425 . . . . 176.5(7) no
P4 C431 C432 C433 . . . . -179.6(6) no
P4 C431 C436 C435 . . . . 179.0(6) no
F113 C113 C112 C111 . . . . -177.2(5) no
F113 C113 C114 F114 . . . . -0.4(8) no
F113 C113 C114 C115 . . . . 179.6(5) no
F114 C114 C113 C112 . . . . -179.8(5) no
F114 C114 C115 F115 . . . . -1.3(9) no
F114 C114 C115 C116 . . . . 179.0(5) no
F115 C115 C114 C113 . . . . 178.6(5) no
F115 C115 C116 F116 . . . . -0.2(9) no
F115 C115 C116 C111 . . . . 179.6(5) no
F116 C116 C111 C112 . . . . -176.8(5) no
F116 C116 C115 C114 . . . . 179.4(5) no
F213 C213 C212 C211 . . . . -177.6(7) no
F213 C213 C214 F214 . . . . 0(1) no
F213 C213 C214 C215 . . . . 179.9(8) no
F214 C214 C213 C212 . . . . -178.2(8) no
F214 C214 C215 F215 . . . . 0(1) no
F214 C214 C215 C216 . . . . 178.0(9) no
F215 C215 C214 C213 . . . . -179.5(9) no
F215 C215 C216 F216 . . . . -2(1) no
F215 C215 C216 C211 . . . . 177.6(8) no
F216 C216 C211 C212 . . . . -177.9(7) no
F216 C216 C215 C214 . . . . -179.8(8) no
F313 C313 C312 C311 . . . . -174.4(5) no
F313 C313 C314 F314 . . . . -3.3(8) no
F313 C313 C314 C315 . . . . 178.7(5) no
F314 C314 C313 C312 . . . . 178.4(5) no
F314 C314 C315 F315 . . . . 0.0(8) no
F314 C314 C315 C316 . . . . 178.2(5) no
F315 C315 C314 C313 . . . . 178.0(5) no
F315 C315 C316 F316 . . . . 0.9(8) no
F315 C315 C316 C311 . . . . -178.7(5) no
F316 C316 C311 C312 . . . . -178.5(5) no
F316 C316 C315 C314 . . . . -177.3(5) no
F413 C413 C412 C411 . . . . -176.6(7) no
F413 C413 C414 F414 . . . . -1(1) no
F413 C413 C414 C415 . . . . 178.9(8) no
F414 C414 C413 C412 . . . . -179.8(8) no
F414 C414 C415 F415 . . . . -2(1) no
F414 C414 C415 C416 . . . . 179.7(8) no
F415 C415 C414 C413 . . . . 177.9(8) no
F415 C415 C416 F416 . . . . 1(1) no
F415 C415 C416 C411 . . . . 179.8(7) no
F416 C416 C411 C412 . . . . -176.9(7) no
F416 C416 C415 C414 . . . . 179.3(8) no
C111 P1 C121 C122 . . . . 65.1(7) no
C111 P1 C121 C126 . . . . -113.1(8) no
C111 P1 C131 C132 . . . . -179.3(7) no
C111 P1 C131 C136 . . . . -3.9(8) no
C111 C112 C113 C114 . . . . 2.1(8) no
C111 C116 C115 C114 . . . . -0.7(9) no
C112 Au2 Au1 C212 . . . . 142.3(3) no
C112 C111 P1 C121 . . . . -134.4(5) no
C112 C111 P1 C131 . . . . 107.0(5) no
C112 C111 C116 C115 . . . . 3.3(9) no
C112 C113 C114 C115 . . . . 0.3(9) no
C113 C112 C111 C116 . . . . -3.9(8) no
C113 C114 C115 C116 . . . . -1.0(9) no
C116 C111 P1 C121 . . . . 34.5(6) no
C116 C111 P1 C131 . . . . -84.2(6) no
C121 P1 C131 C132 . . . . 64.8(8) no
C121 P1 C131 C136 . . . . -119.8(7) no
C121 C122 C123 C124 . . . . -1(2) no
C121 C126 C125 C124 . . . . 1(2) no
C122 C121 P1 C131 . . . . -175.8(7) no
C122 C121 C126 C125 . . . . -1(1) no
C122 C123 C124 C125 . . . . 1(2) no
C123 C122 C121 C126 . . . . 1(1) no
C123 C124 C125 C126 . . . . -1(2) no
C126 C121 P1 C131 . . . . 6.1(9) no
C131 C132 C133 C134 . . . . -2(2) no
C131 C136 C135 C134 . . . . 1(1) no
C132 C131 C136 C135 . . . . -1(1) no
C132 C133 C134 C135 . . . . 2(2) no
C133 C132 C131 C136 . . . . 1(1) no
C133 C134 C135 C136 . . . . -1(2) no
C211 P2 C221 C222 . . . . 63.0(7) no
C211 P2 C221 C226 . . . . -115.0(7) no
C211 P2 C231 C232 . . . . -166.3(6) no
C211 P2 C231 C236 . . . . 12.9(7) no
C211 C212 C213 C214 . . . . 1(1) no
C211 C216 C215 C214 . . . . -0(1) no
C212 C211 P2 C221 . . . . -150.9(5) no
C212 C211 P2 C231 . . . . 91.2(6) no
C212 C211 C216 C215 . . . . 2(1) no
C212 C213 C214 C215 . . . . 1(2) no
C213 C212 C211 C216 . . . . -3(1) no
C213 C214 C215 C216 . . . . -2(1) no
C216 C211 P2 C221 . . . . 21.5(8) no
C216 C211 P2 C231 . . . . -96.3(8) no
C221 P2 C231 C232 . . . . 76.7(7) no
C221 P2 C231 C236 . . . . -104.1(7) no
C221 C222 C223 C224 . . . . -1(1) no
C221 C226 C225 C224 . . . . -0(1) no
C222 C221 P2 C231 . . . . -177.6(6) no
C222 C221 C226 C225 . . . . 0(1) no
C222 C223 C224 C225 . . . . 1(1) no
C223 C222 C221 C226 . . . . 0(1) no
C223 C224 C225 C226 . . . . -0(1) no
C226 C221 P2 C231 . . . . 4.4(8) no
C231 C232 C233 C234 . . . . -3(1) no
C231 C236 C235 C234 . . . . 0(2) no
C232 C231 C236 C235 . . . . -1(1) no
C232 C233 C234 C235 . . . . 2(2) no
C233 C232 C231 C236 . . . . 2(1) no
C233 C234 C235 C236 . . . . -1(2) no
C311 P3 C321 C322 . . . . 59.0(8) no
C311 P3 C321 C326 . . . . -122.9(7) no
C311 P3 C331 C332 . . . . -162.2(5) no
C311 P3 C331 C336 . . . . 22.9(7) no
C311 C312 C313 C314 . . . . 3.7(8) no
C311 C316 C315 C314 . . . . 3.1(9) no
C312 C311 P3 C321 . . . . -131.8(5) no
C312 C311 P3 C331 . . . . 111.0(5) no
C312 C311 C316 C315 . . . . 1.2(9) no
C312 C313 C314 C315 . . . . 0.5(9) no
C313 C312 C311 C316 . . . . -4.5(8) no
C313 C314 C315 C316 . . . . -3.9(9) no
C316 C311 P3 C321 . . . . 38.5(6) no
C316 C311 P3 C331 . . . . -78.7(6) no
C321 P3 C331 C332 . . . . 82.4(6) no
C321 P3 C331 C336 . . . . -92.5(6) no
C321 C322 C323 C324 . . . . -0(2) no
C321 C326 C325 C324 . . . . 0(2) no
C322 C321 P3 C331 . . . . 177.8(7) no
C322 C321 C326 C325 . . . . -3(1) no
C322 C323 C324 C325 . . . . -2(2) no
C323 C322 C321 C326 . . . . 3(1) no
C323 C324 C325 C326 . . . . 2(2) no
C326 C321 P3 C331 . . . . -4.2(8) no
C331 C332 C333 C334 . . . . 2(1) no
C331 C336 C335 C334 . . . . 3(1) no
C332 C331 C336 C335 . . . . -3(1) no
C332 C333 C334 C335 . . . . -1(1) no
C333 C332 C331 C336 . . . . 0(1) no
C333 C334 C335 C336 . . . . -2(1) no
C411 P4 C421 C422 . . . . -133.4(7) no
C411 P4 C421 C426 . . . . 50.4(8) no
C411 P4 C431 C432 . . . . -153.1(5) no
C411 P4 C431 C436 . . . . 26.1(7) no
C411 C412 C413 C414 . . . . 2(1) no
C411 C416 C415 C414 . . . . -2(1) no
C412 C411 P4 C421 . . . . -152.2(5) no
C412 C411 P4 C431 . . . . 90.0(6) no
C412 C411 C416 C415 . . . . 4(1) no
C412 C413 C414 C415 . . . . 0(1) no
C413 C412 C411 C416 . . . . -4(1) no
C413 C414 C415 C416 . . . . -1(1) no
C416 C411 P4 C421 . . . . 25.5(8) no
C416 C411 P4 C431 . . . . -92.2(7) no
C421 P4 C431 C432 . . . . 87.8(6) no
C421 P4 C431 C436 . . . . -93.0(6) no
C421 C422 C423 C424 . . . . -0(1) no
C421 C426 C425 C424 . . . . 0(2) no
C422 C421 P4 C431 . . . . -15.5(8) no
C422 C421 C426 C425 . . . . 0(1) no
C422 C423 C424 C425 . . . . 1(2) no
C423 C422 C421 C426 . . . . -0(1) no
C423 C424 C425 C426 . . . . -1(2) no
C426 C421 P4 C431 . . . . 168.3(7) no
C431 C432 C433 C434 . . . . 0(1) no
C431 C436 C435 C434 . . . . 1(1) no
C432 C431 C436 C435 . . . . -2(1) no
C432 C433 C434 C435 . . . . -1(1) no
C433 C432 C431 C436 . . . . 1(1) no
C433 C434 C435 C436 . . . . 0(1) no
