#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:18:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179784 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008004.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_7008004
loop_
_publ_author_name
'Reiter, Stephan A.'
'Nogai, Stefan D.'
'Schmidbaur, Hubert'
_publ_section_title
;
 Synthesis and auration of primary and di-primary
 heteroaryl-phosphines.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              247
_journal_page_last               255
_journal_paper_doi               10.1039/b415326j
_journal_year                    2005
_chemical_formula_moiety
'C40 H84 Au3 P4 S 1+, B F4 1-, C0.76 H1.51 Cl1.51'
_chemical_formula_sum            'C40.76 H85.51 Au3 B Cl1.51 F4 P4 S'
_chemical_formula_weight         1463.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.894(3)
_cell_angle_beta                 106.329(3)
_cell_angle_gamma                97.318(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7063(6)
_cell_length_b                   14.5754(8)
_cell_length_c                   16.2534(5)
_cell_measurement_reflns_used    46585
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      3.41
_cell_volume                     2757.1(2)
_computing_cell_refinement       DENZO
_computing_data_collection       XPRESS
_computing_data_reduction        SCALEPACK
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'NONIUS DIP 2020'
_diffrn_measurement_method       phi-rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46585
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    8.229
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.587
_refine_diff_density_min         -2.924
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         9557
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0267P)²+17.2384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                8418
_reflns_number_total             9557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415326j.txt
_cod_data_source_block           reit8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'REFDELF' changed to 'refdelf'
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_H-M      P-1
_cod_database_code               7008004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.81787(2) 0.80846(2) 0.10224(2) 0.03769(10) Uani 1 1 d . . .
Au2 Au 1.04452(3) 0.68422(3) 0.17312(3) 0.04937(11) Uani 1 1 d . . .
Au3 Au 1.10588(2) 0.95262(2) 0.24922(2) 0.03914(10) Uani 1 1 d . . .
P1 P 1.00789(16) 0.82065(15) 0.12962(15) 0.0376(4) Uani 1 1 d . . .
P2 P 1.21104(18) 1.07758(17) 0.37274(15) 0.0430(5) Uani 1 1 d . . .
P3 P 0.62989(16) 0.79313(15) 0.08951(15) 0.0385(5) Uani 1 1 d . . .
P4 P 1.0672(3) 0.5537(2) 0.2326(2) 0.0705(9) Uani 1 1 d . . .
S1 S 1.1693(2) 0.8121(3) 0.0194(2) 0.0849(10) Uani 1 1 d . . .
C1 C 1.0480(7) 0.8372(6) 0.0351(6) 0.0428(19) Uani 1 1 d . . .
C2 C 0.9938(8) 0.8782(7) -0.0300(6) 0.053(2) Uani 1 1 d . . .
H2A H 0.9248 0.8980 -0.0332 0.063 Uiso 1 1 calc R . .
C3 C 1.0528(10) 0.8873(7) -0.0916(7) 0.062(3) Uani 1 1 d . . .
H3A H 1.0268 0.9125 -0.1410 0.075 Uiso 1 1 calc R . .
C4 C 1.1496(11) 0.8559(11) -0.0713(9) 0.091(4) Uani 1 1 d . . .
H4A H 1.2009 0.8579 -0.1038 0.109 Uiso 1 1 calc R . .
C11 C 1.3237(9) 1.1491(7) 0.3437(7) 0.063(3) Uani 1 1 d . . .
C12 C 1.3828(11) 1.2465(9) 0.4118(10) 0.099(5) Uani 1 1 d . . .
H12A H 1.4413 1.2776 0.3928 0.148 Uiso 1 1 calc R . .
H12B H 1.4166 1.2364 0.4704 0.148 Uiso 1 1 calc R . .
H12C H 1.3280 1.2876 0.4157 0.148 Uiso 1 1 calc R . .
C13 C 1.4118(9) 1.0882(9) 0.3311(8) 0.078(3) Uani 1 1 d . . .
H13A H 1.4634 1.1208 0.3068 0.117 Uiso 1 1 calc R . .
H13B H 1.3741 1.0250 0.2898 0.117 Uiso 1 1 calc R . .
H13C H 1.4540 1.0802 0.3887 0.117 Uiso 1 1 calc R . .
C14 C 1.2682(11) 1.1651(8) 0.2517(8) 0.079(4) Uani 1 1 d . . .
H14A H 1.3249 1.2008 0.2339 0.119 Uiso 1 1 calc R . .
H14B H 1.2096 1.2020 0.2555 0.119 Uiso 1 1 calc R . .
H14C H 1.2351 1.1028 0.2075 0.119 Uiso 1 1 calc R . .
C21 C 1.2770(8) 1.0198(9) 0.4622(7) 0.062(3) Uani 1 1 d . . .
C22 C 1.1868(10) 0.9793(11) 0.4990(8) 0.084(4) Uani 1 1 d . . .
H22A H 1.2176 0.9391 0.5370 0.126 Uiso 1 1 calc R . .
H22B H 1.1215 0.9405 0.4493 0.126 Uiso 1 1 calc R . .
H22C H 1.1643 1.0325 0.5340 0.126 Uiso 1 1 calc R . .
C23 C 1.3172(10) 0.9304(10) 0.4204(9) 0.081(4) Uani 1 1 d . . .
H23A H 1.3368 0.8930 0.4636 0.122 Uiso 1 1 calc R . .
H23B H 1.3832 0.9509 0.4040 0.122 Uiso 1 1 calc R . .
H23C H 1.2572 0.8906 0.3671 0.122 Uiso 1 1 calc R . .
C24 C 1.3732(9) 1.0851(12) 0.5404(8) 0.094(4) Uani 1 1 d . . .
H24A H 1.4049 1.0479 0.5812 0.140 Uiso 1 1 calc R . .
H24B H 1.3456 1.1373 0.5720 0.140 Uiso 1 1 calc R . .
H24C H 1.4312 1.1121 0.5186 0.140 Uiso 1 1 calc R . .
C31 C 1.1186(8) 1.1584(8) 0.4123(7) 0.059(2) Uani 1 1 d . . .
C32 C 1.0059(9) 1.0930(9) 0.4005(9) 0.076(3) Uani 1 1 d . . .
H32A H 0.9529 1.1331 0.4130 0.115 Uiso 1 1 calc R . .
H32B H 1.0186 1.0528 0.4418 0.115 Uiso 1 1 calc R . .
H32C H 0.9750 1.0520 0.3391 0.115 Uiso 1 1 calc R . .
C33 C 1.0868(11) 1.2235(8) 0.3519(8) 0.073(3) Uani 1 1 d . . .
H33A H 1.0439 1.2676 0.3759 0.110 Uiso 1 1 calc R . .
H33B H 1.0412 1.1842 0.2920 0.110 Uiso 1 1 calc R . .
H33C H 1.1550 1.2606 0.3489 0.110 Uiso 1 1 calc R . .
C34 C 1.1710(11) 1.2223(11) 0.5099(8) 0.091(4) Uani 1 1 d . . .
H34A H 1.1234 1.2679 0.5224 0.137 Uiso 1 1 calc R . .
H34B H 1.2458 1.2577 0.5180 0.137 Uiso 1 1 calc R . .
H34C H 1.1769 1.1815 0.5508 0.137 Uiso 1 1 calc R . .
C41 C 0.5430(8) 0.7676(9) -0.0302(7) 0.070(3) Uani 1 1 d . . .
C42 C 0.5903(17) 0.8424(12) -0.0693(10) 0.117(6) Uani 1 1 d . . .
H42A H 0.5461 0.8296 -0.1322 0.176 Uiso 1 1 calc R . .
H42B H 0.6683 0.8393 -0.0643 0.176 Uiso 1 1 calc R . .
H42C H 0.5868 0.9066 -0.0367 0.176 Uiso 1 1 calc R . .
C43 C 0.4191(10) 0.770(2) -0.0417(11) 0.224(16) Uani 1 1 d . . .
H43A H 0.3849 0.7857 -0.0975 0.336 Uiso 1 1 calc R . .
H43B H 0.4137 0.8186 0.0085 0.336 Uiso 1 1 calc R . .
H43C H 0.3797 0.7067 -0.0436 0.336 Uiso 1 1 calc R . .
C44 C 0.5573(16) 0.6724(10) -0.0841(9) 0.120(6) Uani 1 1 d . . .
H44A H 0.5162 0.6622 -0.1473 0.181 Uiso 1 1 calc R . .
H44B H 0.5279 0.6196 -0.0632 0.181 Uiso 1 1 calc R . .
H44C H 0.6369 0.6744 -0.0763 0.181 Uiso 1 1 calc R . .
C51 C 0.5923(9) 0.6907(11) 0.1347(11) 0.096(5) Uani 1 1 d . . .
C52 C 0.4679(14) 0.662(2) 0.118(3) 0.35(3) Uani 1 1 d . . .
H52A H 0.4418 0.5941 0.0858 0.532 Uiso 1 1 calc R . .
H52B H 0.4282 0.7009 0.0823 0.532 Uiso 1 1 calc R . .
H52C H 0.4531 0.6737 0.1750 0.532 Uiso 1 1 calc R . .
C53 C 0.6610(14) 0.7116(12) 0.2314(10) 0.107(5) Uani 1 1 d . . .
H53A H 0.6539 0.6526 0.2506 0.160 Uiso 1 1 calc R . .
H53B H 0.6340 0.7605 0.2676 0.160 Uiso 1 1 calc R . .
H53C H 0.7398 0.7352 0.2389 0.160 Uiso 1 1 calc R . .
C54 C 0.6319(18) 0.6017(9) 0.0888(13) 0.176(11) Uani 1 1 d . . .
H54A H 0.6175 0.5487 0.1147 0.264 Uiso 1 1 calc R . .
H54B H 0.7123 0.6188 0.0980 0.264 Uiso 1 1 calc R . .
H54C H 0.5907 0.5818 0.0248 0.264 Uiso 1 1 calc R . .
C61 C 0.6088(9) 0.9087(9) 0.1560(8) 0.074(3) Uani 1 1 d . . .
C62 C 0.4944(15) 0.9045(18) 0.164(2) 0.33(3) Uani 1 1 d . . .
H62A H 0.4985 0.9117 0.2260 0.500 Uiso 1 1 calc R . .
H62B H 0.4464 0.8425 0.1267 0.500 Uiso 1 1 calc R . .
H62C H 0.4628 0.9566 0.1434 0.500 Uiso 1 1 calc R . .
C63 C 0.6380(15) 0.9892(8) 0.1176(10) 0.125(7) Uani 1 1 d . . .
H63A H 0.6396 1.0507 0.1581 0.187 Uiso 1 1 calc R . .
H63B H 0.5818 0.9806 0.0597 0.187 Uiso 1 1 calc R . .
H63C H 0.7119 0.9890 0.1101 0.187 Uiso 1 1 calc R . .
C64 C 0.6939(16) 0.9384(9) 0.2476(8) 0.121(7) Uani 1 1 d . . .
H64A H 0.6817 0.9978 0.2825 0.181 Uiso 1 1 calc R . .
H64B H 0.7694 0.9494 0.2427 0.181 Uiso 1 1 calc R . .
H64C H 0.6862 0.8875 0.2772 0.181 Uiso 1 1 calc R . .
C71 C 0.9162(10) 0.4709(8) 0.2018(10) 0.075(3) Uani 1 1 d . . .
C72 C 0.8534(14) 0.5217(12) 0.2584(13) 0.123(7) Uani 1 1 d . . .
H72A H 0.7729 0.4948 0.2311 0.184 Uiso 1 1 calc R . .
H72B H 0.8675 0.5904 0.2624 0.184 Uiso 1 1 calc R . .
H72C H 0.8789 0.5126 0.3182 0.184 Uiso 1 1 calc R . .
C73 C 0.8553(13) 0.4589(10) 0.1011(11) 0.103(5) Uani 1 1 d . . .
H73A H 0.7765 0.4281 0.0856 0.155 Uiso 1 1 calc R . .
H73B H 0.8912 0.4188 0.0649 0.155 Uiso 1 1 calc R . .
H73C H 0.8600 0.5222 0.0895 0.155 Uiso 1 1 calc R . .
C74 C 0.9244(12) 0.3711(10) 0.2155(12) 0.107(5) Uani 1 1 d . . .
H74A H 0.8496 0.3354 0.2067 0.160 Uiso 1 1 calc R . .
H74B H 0.9729 0.3779 0.2762 0.160 Uiso 1 1 calc R . .
H74C H 0.9560 0.3362 0.1725 0.160 Uiso 1 1 calc R . .
C81 C 1.1538(9) 0.4795(7) 0.1807(8) 0.060(3) Uani 1 1 d . . .
C82 C 1.2013(13) 0.4099(9) 0.2340(10) 0.099(5) Uani 1 1 d . . .
H82A H 1.2452 0.3730 0.2034 0.148 Uiso 1 1 calc R . .
H82B H 1.1393 0.3657 0.2383 0.148 Uiso 1 1 calc R . .
H82C H 1.2493 0.4468 0.2939 0.148 Uiso 1 1 calc R . .
C83 C 1.2525(11) 0.5476(10) 0.1753(11) 0.094(5) Uani 1 1 d . . .
H83A H 1.2988 0.5099 0.1482 0.140 Uiso 1 1 calc R . .
H83B H 1.2978 0.5865 0.2354 0.140 Uiso 1 1 calc R . .
H83C H 1.2241 0.5899 0.1388 0.140 Uiso 1 1 calc R . .
C84 C 1.0920(13) 0.4225(10) 0.0876(10) 0.098(4) Uani 1 1 d . . .
H84A H 1.1455 0.4040 0.0569 0.147 Uiso 1 1 calc R . .
H84B H 1.0460 0.4613 0.0566 0.147 Uiso 1 1 calc R . .
H84C H 1.0436 0.3646 0.0878 0.147 Uiso 1 1 calc R . .
C91 C 1.1226(13) 0.6002(10) 0.3553(9) 0.088(4) Uani 1 1 d . . .
C92 C 1.0640(17) 0.6822(12) 0.3877(10) 0.124(7) Uani 1 1 d . . .
H92A H 1.0975 0.7091 0.4523 0.186 Uiso 1 1 calc R . .
H92B H 0.9840 0.6563 0.3732 0.186 Uiso 1 1 calc R . .
H92C H 1.0737 0.7328 0.3580 0.186 Uiso 1 1 calc R . .
C93 C 1.2478(11) 0.6456(10) 0.3773(11) 0.101(5) Uani 1 1 d . . .
H93A H 1.2747 0.6916 0.4365 0.151 Uiso 1 1 calc R . .
H93B H 1.2562 0.6790 0.3328 0.151 Uiso 1 1 calc R . .
H93C H 1.2916 0.5950 0.3766 0.151 Uiso 1 1 calc R . .
C94 C 1.1077(15) 0.5233(12) 0.4066(10) 0.112(6) Uani 1 1 d . . .
H94A H 1.1199 0.5556 0.4692 0.167 Uiso 1 1 calc R . .
H94B H 1.1621 0.4819 0.4028 0.167 Uiso 1 1 calc R . .
H94C H 1.0317 0.4842 0.3799 0.167 Uiso 1 1 calc R . .
B1 B 0.7237(13) 0.2398(11) 0.3285(11) 0.080(4) Uani 1 1 d . . .
F1 F 0.7060(11) 0.1792(9) 0.3765(8) 0.157(4) Uani 1 1 d . . .
F2 F 0.7649(10) 0.1949(8) 0.2627(7) 0.164(5) Uani 1 1 d . . .
F3 F 0.7950(8) 0.3245(7) 0.3766(6) 0.132(4) Uani 1 1 d . . .
F4 F 0.6212(8) 0.2510(8) 0.2851(8) 0.148(4) Uani 1 1 d . . .
C99A C 0.3786(19) 0.535(2) -0.371(3) 0.080(14) Uani 0.32 1 d PD A 1
H99A H 0.3484 0.5803 -0.3331 0.096 Uiso 0.32 1 calc PR A 1
H99B H 0.3941 0.5653 -0.4157 0.096 Uiso 0.32 1 calc PR A 1
Cl1 Cl 0.5008(10) 0.5238(11) -0.3060(8) 0.091(3) Uani 0.32 1 d PD A 1
Cl3 Cl 0.2774(9) 0.4388(6) -0.4246(7) 0.079(2) Uani 0.32 1 d PD A 1
C99B C 0.399(4) 0.534(3) -0.3999(18) 0.12(2) Uani 0.44 1 d PD B 2
H99C H 0.3170 0.5274 -0.4194 0.149 Uiso 0.44 1 calc PR B 2
H99D H 0.4323 0.6018 -0.3660 0.149 Uiso 0.44 1 calc PR B 2
Cl2 Cl 0.4379(11) 0.5129(7) -0.4901(7) 0.127(4) Uani 0.44 1 d PD . 2
Cl4 Cl 0.4319(13) 0.4669(11) -0.3305(10) 0.149(5) Uani 0.44 1 d PD B 2
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
P1 Au1 P3 173.87(8) . . ?
P1 Au2 P4 171.26(8) . . ?
P2 Au3 P1 176.11(8) . . ?
C1 P1 Au1 111.4(3) . . ?
C1 P1 Au2 116.1(3) . . ?
Au1 P1 Au2 104.31(8) . . ?
C1 P1 Au3 107.2(3) . . ?
Au1 P1 Au3 110.23(9) . . ?
Au2 P1 Au3 107.48(8) . . ?
C21 P2 C11 110.0(5) . . ?
C21 P2 C31 109.9(5) . . ?
C11 P2 C31 110.4(5) . . ?
C21 P2 Au3 106.2(4) . . ?
C11 P2 Au3 109.3(3) . . ?
C31 P2 Au3 110.9(3) . . ?
C51 P3 C41 110.0(6) . . ?
C51 P3 C61 110.9(7) . . ?
C41 P3 C61 109.9(6) . . ?
C51 P3 Au1 107.3(4) . . ?
C41 P3 Au1 110.2(3) . . ?
C61 P3 Au1 108.6(3) . . ?
C91 P4 C81 115.3(6) . . ?
C91 P4 C71 107.4(6) . . ?
C81 P4 C71 107.5(5) . . ?
C91 P4 Au2 108.0(4) . . ?
C81 P4 Au2 110.2(3) . . ?
C71 P4 Au2 108.1(4) . . ?
C4 S1 C1 93.1(5) . . ?
C2 C1 S1 109.9(6) . . ?
C2 C1 P1 127.3(6) . . ?
S1 C1 P1 122.6(5) . . ?
C1 C2 C3 112.9(9) . . ?
C1 C2 H2A 123.5 . . ?
C3 C2 H2A 123.5 . . ?
C4 C3 C2 111.9(10) . . ?
C4 C3 H3A 124.0 . . ?
C2 C3 H3A 124.0 . . ?
C3 C4 S1 112.2(8) . . ?
C3 C4 H4A 123.9 . . ?
S1 C4 H4A 123.9 . . ?
C12 C11 C13 109.3(10) . . ?
C12 C11 C14 109.5(11) . . ?
C13 C11 C14 106.0(9) . . ?
C12 C11 P2 114.8(7) . . ?
C13 C11 P2 109.5(7) . . ?
C14 C11 P2 107.3(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C21 C22 108.0(9) . . ?
C24 C21 C23 109.2(9) . . ?
C22 C21 C23 104.4(10) . . ?
C24 C21 P2 115.5(9) . . ?
C22 C21 P2 109.6(6) . . ?
C23 C21 P2 109.6(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C33 C31 C32 104.6(9) . . ?
C33 C31 C34 108.3(10) . . ?
C32 C31 C34 110.5(9) . . ?
C33 C31 P2 110.9(7) . . ?
C32 C31 P2 107.6(7) . . ?
C34 C31 P2 114.5(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C41 C44 104.2(11) . . ?
C42 C41 C43 109.3(15) . . ?
C44 C41 C43 111.9(15) . . ?
C42 C41 P3 108.4(9) . . ?
C44 C41 P3 110.2(10) . . ?
C43 C41 P3 112.5(9) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C53 C51 C52 113.2(18) . . ?
C53 C51 C54 103.2(11) . . ?
C52 C51 C54 108(2) . . ?
C53 C51 P3 110.2(10) . . ?
C52 C51 P3 113.1(9) . . ?
C54 C51 P3 108.4(11) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C62 C61 C63 110.4(19) . . ?
C62 C61 C64 109.5(17) . . ?
C63 C61 C64 102.7(10) . . ?
C62 C61 P3 114.2(10) . . ?
C63 C61 P3 109.7(9) . . ?
C64 C61 P3 109.7(10) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C72 C71 C74 110.9(11) . . ?
C72 C71 C73 110.4(12) . . ?
C74 C71 C73 108.5(12) . . ?
C72 C71 P4 108.3(10) . . ?
C74 C71 P4 111.9(9) . . ?
C73 C71 P4 106.8(8) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C84 C81 C83 105.6(10) . . ?
C84 C81 C82 108.1(10) . . ?
C83 C81 C82 108.2(10) . . ?
C84 C81 P4 112.9(9) . . ?
C83 C81 P4 108.4(8) . . ?
C82 C81 P4 113.3(7) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C93 C91 C92 107.3(14) . . ?
C93 C91 C94 111.5(12) . . ?
C92 C91 C94 107.3(11) . . ?
C93 C91 P4 105.7(10) . . ?
C92 C91 P4 110.2(9) . . ?
C94 C91 P4 114.6(11) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
F1 B1 F4 105.1(14) . . ?
F1 B1 F3 114.5(14) . . ?
F4 B1 F3 113.1(13) . . ?
F1 B1 F2 109.1(14) . . ?
F4 B1 F2 105.7(14) . . ?
F3 B1 F2 108.9(13) . . ?
Cl3 C99A Cl1 120(2) . . ?
Cl3 C99A H99A 107.2 . . ?
Cl1 C99A H99A 107.2 . . ?
Cl3 C99A H99B 107.2 . . ?
Cl1 C99A H99B 107.2 . . ?
H99A C99A H99B 106.9 . . ?
Cl2 C99B Cl4 119(2) . . ?
Cl2 C99B H99C 107.7 . . ?
Cl4 C99B H99C 107.7 . . ?
Cl2 C99B H99D 107.7 . . ?
Cl4 C99B H99D 107.7 . . ?
H99C C99B H99D 107.1 . . ?
C99B Cl2 Cl2 133.1(18) . 2_664 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.304(2) . ?
Au1 P3 2.316(2) . ?
Au2 P1 2.313(2) . ?
Au2 P4 2.332(2) . ?
Au3 P2 2.318(2) . ?
Au3 P1 2.321(2) . ?
P1 C1 1.803(8) . ?
P2 C21 1.888(10) . ?
P2 C11 1.891(9) . ?
P2 C31 1.902(10) . ?
P3 C51 1.872(11) . ?
P3 C41 1.872(11) . ?
P3 C61 1.882(10) . ?
P4 C91 1.849(15) . ?
P4 C81 1.873(9) . ?
P4 C71 1.998(12) . ?
S1 C4 1.702(13) . ?
S1 C1 1.702(8) . ?
C1 C2 1.387(12) . ?
C2 C3 1.427(13) . ?
C2 H2A 0.9500 . ?
C3 C4 1.347(16) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C11 C12 1.538(15) . ?
C11 C13 1.544(16) . ?
C11 C14 1.547(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C24 1.518(16) . ?
C21 C22 1.546(14) . ?
C21 C23 1.547(16) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C33 1.523(15) . ?
C31 C32 1.553(14) . ?
C31 C34 1.554(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C42 1.522(19) . ?
C41 C44 1.529(17) . ?
C41 C43 1.537(15) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C53 1.51(2) . ?
C51 C52 1.512(18) . ?
C51 C54 1.56(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C62 1.489(17) . ?
C61 C63 1.500(19) . ?
C61 C64 1.503(18) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 C72 1.514(18) . ?
C71 C74 1.531(16) . ?
C71 C73 1.561(19) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C81 C84 1.483(18) . ?
C81 C83 1.533(15) . ?
C81 C82 1.549(14) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C91 C93 1.550(19) . ?
C91 C92 1.557(17) . ?
C91 C94 1.562(17) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
B1 F1 1.341(17) . ?
B1 F4 1.344(17) . ?
B1 F3 1.357(17) . ?
B1 F2 1.391(19) . ?
C99A Cl3 1.653(19) . ?
C99A Cl1 1.660(18) . ?
C99A H99A 0.9900 . ?
C99A H99B 0.9900 . ?
C99B Cl2 1.650(19) . ?
C99B Cl4 1.653(19) . ?
C99B H99C 0.9900 . ?
C99B H99D 0.9900 . ?
Cl2 Cl2 1.77(2) 2_664 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P3 Au1 P1 C1 176.0(7) . . . . ?
P3 Au1 P1 Au2 50.0(7) . . . . ?
P3 Au1 P1 Au3 -65.1(7) . . . . ?
P4 Au2 P1 C1 -175.1(8) . . . . ?
P4 Au2 P1 Au1 -52.0(8) . . . . ?
P4 Au2 P1 Au3 65.0(7) . . . . ?
P2 Au3 P1 C1 -108.4(11) . . . . ?
P2 Au3 P1 Au1 130.1(10) . . . . ?
P2 Au3 P1 Au2 17.0(11) . . . . ?
P1 Au3 P2 C21 -20.4(12) . . . . ?
P1 Au3 P2 C11 98.2(11) . . . . ?
P1 Au3 P2 C31 -139.8(11) . . . . ?
P1 Au1 P3 C51 -40.8(10) . . . . ?
P1 Au1 P3 C41 -160.5(8) . . . . ?
P1 Au1 P3 C61 79.1(9) . . . . ?
P1 Au2 P4 C91 -49.3(10) . . . . ?
P1 Au2 P4 C81 -176.1(7) . . . . ?
P1 Au2 P4 C71 66.6(9) . . . . ?
C4 S1 C1 C2 0.4(9) . . . . ?
C4 S1 C1 P1 -174.6(7) . . . . ?
Au1 P1 C1 C2 26.6(9) . . . . ?
Au2 P1 C1 C2 145.9(8) . . . . ?
Au3 P1 C1 C2 -94.0(8) . . . . ?
Au1 P1 C1 S1 -159.2(5) . . . . ?
Au2 P1 C1 S1 -40.0(7) . . . . ?
Au3 P1 C1 S1 80.1(6) . . . . ?
S1 C1 C2 C3 0.5(11) . . . . ?
P1 C1 C2 C3 175.3(7) . . . . ?
C1 C2 C3 C4 -1.4(14) . . . . ?
C2 C3 C4 S1 1.7(15) . . . . ?
C1 S1 C4 C3 -1.3(11) . . . . ?
C21 P2 C11 C12 -76.7(11) . . . . ?
C31 P2 C11 C12 44.8(11) . . . . ?
Au3 P2 C11 C12 167.0(9) . . . . ?
C21 P2 C11 C13 46.6(9) . . . . ?
C31 P2 C11 C13 168.2(7) . . . . ?
Au3 P2 C11 C13 -69.6(8) . . . . ?
C21 P2 C11 C14 161.2(7) . . . . ?
C31 P2 C11 C14 -77.2(8) . . . . ?
Au3 P2 C11 C14 45.0(8) . . . . ?
C11 P2 C21 C24 46.3(9) . . . . ?
C31 P2 C21 C24 -75.6(8) . . . . ?
Au3 P2 C21 C24 164.4(7) . . . . ?
C11 P2 C21 C22 168.5(9) . . . . ?
C31 P2 C21 C22 46.7(10) . . . . ?
Au3 P2 C21 C22 -73.3(9) . . . . ?
C11 P2 C21 C23 -77.5(9) . . . . ?
C31 P2 C21 C23 160.7(7) . . . . ?
Au3 P2 C21 C23 40.7(8) . . . . ?
C21 P2 C31 C33 166.5(8) . . . . ?
C11 P2 C31 C33 45.0(9) . . . . ?
Au3 P2 C31 C33 -76.3(8) . . . . ?
C21 P2 C31 C32 -79.6(8) . . . . ?
C11 P2 C31 C32 158.8(7) . . . . ?
Au3 P2 C31 C32 37.5(8) . . . . ?
C21 P2 C31 C34 43.6(10) . . . . ?
C11 P2 C31 C34 -78.0(10) . . . . ?
Au3 P2 C31 C34 160.7(8) . . . . ?
C51 P3 C41 C42 -169.5(9) . . . . ?
C61 P3 C41 C42 68.1(9) . . . . ?
Au1 P3 C41 C42 -51.4(9) . . . . ?
C51 P3 C41 C44 -56.1(11) . . . . ?
C61 P3 C41 C44 -178.5(9) . . . . ?
Au1 P3 C41 C44 62.0(10) . . . . ?
C51 P3 C41 C43 69.5(16) . . . . ?
C61 P3 C41 C43 -52.9(16) . . . . ?
Au1 P3 C41 C43 -172.4(14) . . . . ?
C41 P3 C51 C53 -179.2(9) . . . . ?
C61 P3 C51 C53 -57.4(11) . . . . ?
Au1 P3 C51 C53 61.0(11) . . . . ?
C41 P3 C51 C52 -51(2) . . . . ?
C61 P3 C51 C52 70(2) . . . . ?
Au1 P3 C51 C52 -171(2) . . . . ?
C41 P3 C51 C54 68.5(10) . . . . ?
C61 P3 C51 C54 -169.7(9) . . . . ?
Au1 P3 C51 C54 -51.3(10) . . . . ?
C51 P3 C61 C62 -55(2) . . . . ?
C41 P3 C61 C62 67(2) . . . . ?
Au1 P3 C61 C62 -172(2) . . . . ?
C51 P3 C61 C63 -179.3(9) . . . . ?
C41 P3 C61 C63 -57.4(10) . . . . ?
Au1 P3 C61 C63 63.1(10) . . . . ?
C51 P3 C61 C64 68.7(10) . . . . ?
C41 P3 C61 C64 -169.5(9) . . . . ?
Au1 P3 C61 C64 -48.9(10) . . . . ?
C91 P4 C71 C72 43.6(10) . . . . ?
C81 P4 C71 C72 168.2(9) . . . . ?
Au2 P4 C71 C72 -72.8(9) . . . . ?
C91 P4 C71 C74 -78.9(11) . . . . ?
C81 P4 C71 C74 45.7(12) . . . . ?
Au2 P4 C71 C74 164.7(9) . . . . ?
C91 P4 C71 C73 162.5(8) . . . . ?
C81 P4 C71 C73 -72.9(9) . . . . ?
Au2 P4 C71 C73 46.1(9) . . . . ?
C91 P4 C81 C84 164.1(9) . . . . ?
C71 P4 C81 C84 44.3(9) . . . . ?
Au2 P4 C81 C84 -73.3(8) . . . . ?
C91 P4 C81 C83 -79.3(10) . . . . ?
C71 P4 C81 C83 160.9(8) . . . . ?
Au2 P4 C81 C83 43.3(9) . . . . ?
C91 P4 C81 C82 40.8(12) . . . . ?
C71 P4 C81 C82 -78.9(11) . . . . ?
Au2 P4 C81 C82 163.4(9) . . . . ?
C81 P4 C91 C93 48.6(9) . . . . ?
C71 P4 C91 C93 168.4(8) . . . . ?
Au2 P4 C91 C93 -75.2(8) . . . . ?
C81 P4 C91 C92 164.3(11) . . . . ?
C71 P4 C91 C92 -76.0(12) . . . . ?
Au2 P4 C91 C92 40.4(12) . . . . ?
C81 P4 C91 C94 -74.6(12) . . . . ?
C71 P4 C91 C94 45.2(11) . . . . ?
Au2 P4 C91 C94 161.6(9) . . . . ?
Cl4 C99B Cl2 Cl2 -42(4) . . . 2_664 ?
