#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/59/4325959.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_4325959
loop_
_publ_author_name
'Corinna Wetzel'
'Peter C. Kunz'
'Indre Thiel'
'Bernhard Spingler'
_publ_section_title
;
 Gold(I) Catalysts with Bifunctional P, N Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7863
_journal_page_last               7870
_journal_paper_doi               10.1021/ic2011259
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C41.5 H45.5 Au3 Cl13.5 N4 P2'
_chemical_formula_weight         1731.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.7709(5)
_cell_length_b                   52.9615(10)
_cell_length_c                   10.8215(3)
_cell_measurement_reflns_used    13426
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.7834
_cell_measurement_theta_min      2.6496
_cell_volume                     12477.4(5)
_computing_cell_refinement       'CrysAlisPro (Oxford, 2007)'
_computing_data_collection       'CrysAlisPro (Oxford, 2007)'
_computing_data_reduction        'CrysAlisPro (Oxford, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Xcalibur Ruby CCD'
_diffrn_measurement_method       'ο oscillation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       70
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            45556
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    7.698
_exptl_absorpt_correction_T_max  0.6995
_exptl_absorpt_correction_T_min  0.5364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_description       plate
_exptl_crystal_F_000             6552
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         15637
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0416
_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)+(0.0506P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                9849
_reflns_number_total             15637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2011259_si_010.cif
_cod_data_source_block           kp210510
_cod_original_formula_sum        'C41.50 H45.50 Au3 Cl13.50 N4 P2'
_cod_database_code               4325959
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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 0.053032(14) 0.106624(5) -0.01823(2) 0.02976(8) Uani 1 1 d . . .
Au2 Au 0.070906(14) 0.122314(5) 0.26374(2) 0.02959(8) Uani 1 1 d . . .
Au3 Au -0.063438(14) 0.116319(5) 0.17220(3) 0.03268(8) Uani 1 1 d . . .
C1 C 0.0741(3) 0.06675(12) 0.2212(6) 0.0287(16) Uani 1 1 d . . .
C3 C 0.0468(3) 0.07449(12) 0.4129(6) 0.0302(17) Uani 1 1 d . . .
C4 C 0.0339(4) 0.08654(14) 0.5374(6) 0.037(2) Uani 1 1 d . . .
C5 C 0.0943(6) 0.0972(2) 0.5841(9) 0.103(5) Uani 1 1 d . . .
H5A H 0.1049 0.1123 0.5367 0.155 Uiso 1 1 calc R . .
H5B H 0.1267 0.0845 0.5740 0.155 Uiso 1 1 calc R . .
H5C H 0.0903 0.1015 0.6717 0.155 Uiso 1 1 calc R . .
C6 C -0.0109(5) 0.10754(18) 0.5253(8) 0.068(3) Uani 1 1 d . . .
H6A H -0.0491 0.1011 0.4891 0.103 Uiso 1 1 calc R . .
H6B H 0.0063 0.1207 0.4717 0.103 Uiso 1 1 calc R . .
H6C H -0.0194 0.1147 0.6071 0.103 Uiso 1 1 calc R . .
C7 C 0.0088(7) 0.06667(18) 0.6266(9) 0.127(6) Uani 1 1 d . . .
H7C H 0.0035 0.0742 0.7086 0.191 Uiso 1 1 calc R . .
H7B H 0.0378 0.0526 0.6321 0.191 Uiso 1 1 calc R . .
H7A H -0.0308 0.0605 0.5963 0.191 Uiso 1 1 calc R . .
C9 C 0.0582(3) 0.04429(13) 0.2730(6) 0.0330(18) Uani 1 1 d . . .
H9 H 0.0586 0.0282 0.2343 0.040 Uiso 1 1 calc R . .
C10 C 0.0872(4) 0.04351(13) -0.0128(6) 0.0313(18) Uani 1 1 d . . .
C11 C 0.0346(4) 0.03958(13) -0.0791(7) 0.040(2) Uani 1 1 d . . .
H11 H 0.0041 0.0524 -0.0824 0.048 Uiso 1 1 calc R . .
C12 C 0.0253(5) 0.01698(16) -0.1416(7) 0.052(2) Uani 1 1 d . . .
H12 H -0.0115 0.0145 -0.1872 0.063 Uiso 1 1 calc R . .
C13 C 0.0678(5) -0.00127(16) -0.1377(8) 0.057(3) Uani 1 1 d . . .
H13 H 0.0623 -0.0163 -0.1847 0.068 Uiso 1 1 calc R . .
C14 C 0.1186(5) 0.00153(16) -0.0674(10) 0.076(3) Uani 1 1 d . . .
H14 H 0.1467 -0.0121 -0.0583 0.092 Uiso 1 1 calc R . .
C15 C 0.1297(5) 0.02444(16) -0.0084(8) 0.060(3) Uani 1 1 d . . .
H15 H 0.1671 0.0269 0.0354 0.072 Uiso 1 1 calc R . .
C16 C 0.1812(4) 0.07759(12) 0.0796(7) 0.0312(17) Uani 1 1 d . . .
C17 C 0.2143(4) 0.08451(16) -0.0258(8) 0.050(2) Uani 1 1 d . . .
H17 H 0.1938 0.0865 -0.1027 0.060 Uiso 1 1 calc R . .
C18 C 0.2779(5) 0.08856(19) -0.0176(9) 0.065(3) Uani 1 1 d . . .
H18 H 0.3002 0.0932 -0.0895 0.078 Uiso 1 1 calc R . .
C19 C 0.3074(4) 0.0860(2) 0.0899(11) 0.071(3) Uani 1 1 d . . .
H19 H 0.3505 0.0887 0.0951 0.086 Uiso 1 1 calc R . .
C20 C 0.2742(5) 0.0791(2) 0.1932(10) 0.068(3) Uani 1 1 d . . .
H20 H 0.2949 0.0772 0.2699 0.081 Uiso 1 1 calc R . .
C21 C 0.2117(4) 0.07504(16) 0.1883(8) 0.048(2) Uani 1 1 d . . .
H21 H 0.1900 0.0704 0.2610 0.058 Uiso 1 1 calc R . .
C31 C 0.0158(4) 0.17146(13) 0.1840(6) 0.0328(18) Uani 1 1 d . . .
C33 C 0.1168(4) 0.17360(14) 0.1743(7) 0.0350(18) Uani 1 1 d . . .
C34 C 0.1842(4) 0.16796(13) 0.1769(8) 0.043(2) Uani 1 1 d . . .
C35 C 0.1956(4) 0.14634(15) 0.0896(9) 0.059(3) Uani 1 1 d . . .
H35A H 0.1851 0.1515 0.0052 0.089 Uiso 1 1 calc R . .
H35B H 0.1700 0.1319 0.1136 0.089 Uiso 1 1 calc R . .
H35C H 0.2390 0.1415 0.0931 0.089 Uiso 1 1 calc R . .
C36 C 0.2209(4) 0.19069(15) 0.1331(9) 0.063(3) Uani 1 1 d . . .
H36A H 0.2181 0.2042 0.1948 0.094 Uiso 1 1 calc R . .
H36B H 0.2042 0.1967 0.0543 0.094 Uiso 1 1 calc R . .
H36C H 0.2639 0.1858 0.1220 0.094 Uiso 1 1 calc R . .
C37 C 0.2033(5) 0.16101(18) 0.3123(9) 0.074(3) Uani 1 1 d . . .
H37A H 0.1783 0.1468 0.3415 0.111 Uiso 1 1 calc R . .
H37B H 0.1969 0.1756 0.3662 0.111 Uiso 1 1 calc R . .
H37C H 0.2468 0.1562 0.3138 0.111 Uiso 1 1 calc R . .
C39 C 0.0306(4) 0.19407(13) 0.1358(7) 0.0365(19) Uani 1 1 d . . .
H39 H 0.0026 0.2067 0.1097 0.044 Uiso 1 1 calc R . .
C40 C -0.0728(4) 0.16329(14) 0.3781(7) 0.040(2) Uani 1 1 d . . .
C41 C -0.1225(4) 0.15158(15) 0.4340(7) 0.044(2) Uani 1 1 d . . .
H41 H -0.1477 0.1409 0.3852 0.053 Uiso 1 1 calc R . .
C42 C -0.1367(5) 0.15463(19) 0.5540(8) 0.060(3) Uani 1 1 d . . .
H42 H -0.1718 0.1467 0.5888 0.072 Uiso 1 1 calc R . .
C43 C -0.0998(6) 0.1692(2) 0.6232(9) 0.083(4) Uani 1 1 d . . .
H43 H -0.1084 0.1714 0.7086 0.099 Uiso 1 1 calc R . .
C44 C -0.0490(6) 0.1813(2) 0.5713(10) 0.097(4) Uani 1 1 d . . .
H44 H -0.0234 0.1916 0.6214 0.116 Uiso 1 1 calc R . .
C45 C -0.0360(5) 0.17831(19) 0.4476(8) 0.071(3) Uani 1 1 d . . .
H45 H -0.0018 0.1866 0.4116 0.085 Uiso 1 1 calc R . .
C46 C -0.1113(4) 0.17755(14) 0.1287(7) 0.0378(19) Uani 1 1 d . . .
C47 C -0.1319(4) 0.16984(18) 0.0176(8) 0.055(2) Uani 1 1 d . . .
H47 H -0.1184 0.1543 -0.0170 0.067 Uiso 1 1 calc R . .
C48 C -0.1744(5) 0.1854(3) -0.0468(9) 0.080(4) Uani 1 1 d . . .
H48 H -0.1885 0.1803 -0.1261 0.097 Uiso 1 1 calc R . .
C49 C -0.1957(6) 0.2079(3) 0.0039(12) 0.096(5) Uani 1 1 d . . .
H49 H -0.2247 0.2181 -0.0383 0.115 Uiso 1 1 calc R . .
C50 C -0.1741(6) 0.21427(19) 0.1122(13) 0.097(4) Uani 1 1 d . . .
H50 H -0.1882 0.2296 0.1479 0.116 Uiso 1 1 calc R . .
C51 C -0.1322(5) 0.20008(15) 0.1776(9) 0.059(3) Uani 1 1 d . . .
H51 H -0.1178 0.2057 0.2557 0.071 Uiso 1 1 calc R . .
C61 C 0.3333(9) -0.0005(4) 0.018(3) 0.097(9) Uani 0.50 1 d P . .
H61 H 0.3792 -0.0004 0.0176 0.116 Uiso 0.50 1 calc PR . .
C71 C 0.1402(5) 0.1666(2) -0.2670(10) 0.077(3) Uani 1 1 d . . .
H71 H 0.1075 0.1593 -0.2128 0.092 Uiso 1 1 calc R . .
C81 C 0.0074(6) 0.2452(2) 0.8472(9) 0.090(6) Uiso 0.50 1 d PDU . .
C95 C 0.0867(8) 0.2500 0.3555(13) 0.074(5) Uani 1 2 d S . .
H95 H 0.1021 0.2500 0.2685 0.089 Uiso 1 2 calc SR . .
N2 N 0.0661(3) 0.08559(9) 0.3109(5) 0.0267(13) Uani 1 1 d . . .
N8 N 0.0415(3) 0.04947(10) 0.3908(5) 0.0332(15) Uani 1 1 d . . .
H8A H 0.0290 0.0382 0.4450 0.040 Uiso 1 1 calc R . .
N32 N 0.0703(3) 0.15874(10) 0.2094(5) 0.0304(14) Uani 1 1 d . . .
N38 N 0.0920(3) 0.19549(11) 0.1313(5) 0.0377(16) Uani 1 1 d . . .
H38A H 0.1131 0.2086 0.1046 0.045 Uiso 1 1 calc R . .
P1 P 0.09927(10) 0.07317(3) 0.06674(16) 0.0284(4) Uani 1 1 d . . .
P31 P -0.05778(10) 0.15754(4) 0.21354(19) 0.0339(5) Uani 1 1 d . . .
Cl1 Cl 0.01250(10) 0.14115(4) -0.11616(17) 0.0450(5) Uani 1 1 d . . .
Cl31 Cl -0.07685(10) 0.07365(3) 0.1480(2) 0.0444(5) Uani 1 1 d . . .
Cl32 Cl 0.0000 0.0000 0.5000 0.0741(12) Uani 1 2 d S . .
Cl33 Cl 0.12959(16) 0.2500 0.0479(3) 0.0467(8) Uani 1 2 d S . .
Cl61 Cl 0.3132(4) -0.02857(14) 0.0589(14) 0.219(7) Uani 0.50 1 d P . .
Cl62 Cl 0.3111(4) -0.0041(2) -0.1305(8) 0.168(5) Uani 0.50 1 d P . .
Cl63 Cl 0.3145(3) 0.02298(13) 0.0821(7) 0.111(3) Uani 0.50 1 d P . .
Cl71 Cl 0.2017(2) 0.14648(9) -0.2614(4) 0.1423(16) Uani 1 1 d . . .
Cl72 Cl 0.1111(3) 0.16798(7) -0.4135(3) 0.160(2) Uani 1 1 d . . .
Cl73 Cl 0.1551(3) 0.19681(8) -0.2137(4) 0.1552(18) Uani 1 1 d . . .
Cl81 Cl -0.0179(5) 0.21392(17) 0.8590(6) 0.152(4) Uani 0.50 1 d PDU . .
Cl82 Cl -0.0525(4) 0.2642(3) 0.9015(11) 0.220(7) Uani 0.50 1 d PDU . .
Cl83 Cl 0.0184(3) 0.2500 0.6906(4) 0.137(2) Uani 1 2 d SD . .
Cl91 Cl -0.1245(2) 0.10588(8) 0.8224(3) 0.1432(17) Uani 1 1 d D . .
C91 C -0.1619(5) 0.08078(16) 0.8941(11) 0.087(5) Uiso 0.70 1 d PD A 1
H91 H -0.1430 0.0773 0.9765 0.104 Uiso 0.70 1 calc PR A 1
Cl92 Cl -0.1592(3) 0.05411(10) 0.8020(5) 0.1213(19) Uani 0.70 1 d PD A 1
Cl93 Cl -0.2384(2) 0.09063(14) 0.9120(7) 0.146(2) Uani 0.70 1 d PD A 1
Cl97 Cl -0.2296(8) 0.1131(3) 0.9995(15) 0.155(6) Uiso 0.30 1 d PD A 2
Cl98 Cl -0.2180(11) 0.0676(4) 0.8420(19) 0.203(8) Uiso 0.30 1 d PD A 2
C91B C -0.1808(10) 0.0926(4) 0.919(2) 0.069(10) Uiso 0.30 1 d PD A 2
H91B H -0.1566 0.0841 0.9854 0.083 Uiso 0.30 1 calc PR A 2
Cl95 Cl 0.0072(2) 0.2500 0.3530(4) 0.0943(14) Uani 1 2 d S . .
Cl96 Cl 0.11313(18) 0.22272(5) 0.4295(3) 0.0959(11) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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
P1 Au1 Cl1 175.24(7) . .
P1 Au1 Au2 75.99(4) . .
Cl1 Au1 Au2 106.38(5) . .
P1 Au1 Au3 102.24(5) . .
Cl1 Au1 Au3 82.47(5) . .
Au2 Au1 Au3 57.078(9) . .
N2 Au2 N32 176.0(2) . .
N2 Au2 Au3 86.19(17) . .
N32 Au2 Au3 89.93(18) . .
N2 Au2 Au1 89.10(15) . .
N32 Au2 Au1 88.24(16) . .
Au3 Au2 Au1 63.427(9) . .
P31 Au3 Cl31 173.55(8) . .
P31 Au3 Au2 77.53(6) . .
Cl31 Au3 Au2 104.91(5) . .
P31 Au3 Au1 103.56(5) . .
Cl31 Au3 Au1 82.73(5) . .
Au2 Au3 Au1 59.495(9) . .
C9 C1 N2 107.7(6) . .
C9 C1 P1 129.0(5) . .
N2 C1 P1 123.3(5) . .
N2 C3 N8 108.4(6) . .
N2 C3 C4 127.9(6) . .
N8 C3 C4 123.6(6) . .
C6 C4 C5 108.7(8) . .
C6 C4 C3 111.0(6) . .
C5 C4 C3 107.0(7) . .
C6 C4 C7 109.7(8) . .
C5 C4 C7 110.8(9) . .
C3 C4 C7 109.7(6) . .
N8 C9 C1 106.3(6) . .
C11 C10 C15 118.2(7) . .
C11 C10 P1 120.1(6) . .
C15 C10 P1 121.7(6) . .
C10 C11 C12 120.6(8) . .
C13 C12 C11 120.3(9) . .
C12 C13 C14 120.3(8) . .
C13 C14 C15 119.8(10) . .
C10 C15 C14 120.6(9) . .
C21 C16 C17 118.8(8) . .
C21 C16 P1 122.5(6) . .
C17 C16 P1 118.7(6) . .
C16 C17 C18 119.8(8) . .
C19 C18 C17 120.9(9) . .
C18 C19 C20 118.6(9) . .
C21 C20 C19 121.9(9) . .
C16 C21 C20 120.0(9) . .
C39 C31 N32 107.6(7) . .
C39 C31 P31 130.5(7) . .
N32 C31 P31 121.9(5) . .
N32 C33 N38 107.4(7) . .
N32 C33 C34 128.2(7) . .
N38 C33 C34 124.4(7) . .
C33 C34 C35 107.5(7) . .
C33 C34 C36 110.5(7) . .
C35 C34 C36 108.7(7) . .
C33 C34 C37 109.0(7) . .
C35 C34 C37 111.4(7) . .
C36 C34 C37 109.7(7) . .
N38 C39 C31 107.7(7) . .
C45 C40 C41 118.7(8) . .
C45 C40 P31 122.0(7) . .
C41 C40 P31 119.3(6) . .
C42 C41 C40 123.2(9) . .
C43 C42 C41 118.0(9) . .
C42 C43 C44 120.9(9) . .
C45 C44 C43 120.1(10) . .
C40 C45 C44 119.0(10) . .
C47 C46 C51 119.6(8) . .
C47 C46 P31 119.1(6) . .
C51 C46 P31 121.3(7) . .
C46 C47 C48 118.6(9) . .
C49 C48 C47 121.3(11) . .
C50 C49 C48 117.2(11) . .
C49 C50 C51 123.8(11) . .
C50 C51 C46 119.5(9) . .
Cl63 C61 Cl61 125.0(19) . .
Cl63 C61 Cl62 117.3(14) . .
Cl61 C61 Cl62 94.5(14) . .
Cl72 C71 Cl71 110.4(7) . .
Cl72 C71 Cl73 109.9(6) . .
Cl71 C71 Cl73 114.6(7) . .
C81 C81 Cl82 109.2(7) 8_565 8_565
C81 C81 Cl83 81.5(4) 8_565 .
Cl82 C81 Cl83 123.1(10) 8_565 .
C81 C81 Cl81 161.1(7) 8_565 .
Cl82 C81 Cl81 52.3(6) 8_565 .
Cl83 C81 Cl81 104.8(7) . .
C81 C81 Cl82 54.8(7) 8_565 .
Cl82 C81 Cl82 54.4(12) 8_565 .
Cl83 C81 Cl82 110.2(8) . .
Cl81 C81 Cl82 106.6(11) . .
C81 C81 Cl81 14.6(5) 8_565 8_565
Cl82 C81 Cl81 94.8(10) 8_565 8_565
Cl83 C81 Cl81 87.0(5) . 8_565
Cl81 C81 Cl81 146.5(12) . 8_565
Cl82 C81 Cl81 40.5(5) . 8_565
Cl95 C95 Cl96 109.7(6) . 8_565
Cl95 C95 Cl96 109.7(6) . .
Cl96 C95 Cl96 111.3(9) 8_565 .
C3 N2 C1 107.5(5) . .
C3 N2 Au2 131.2(5) . .
C1 N2 Au2 120.4(4) . .
C3 N8 C9 110.0(5) . .
C33 N32 C31 107.7(6) . .
C33 N32 Au2 129.9(5) . .
C31 N32 Au2 121.7(5) . .
C39 N38 C33 109.6(6) . .
C1 P1 C16 104.7(3) . .
C1 P1 C10 103.6(3) . .
C16 P1 C10 107.0(3) . .
C1 P1 Au1 113.4(2) . .
C16 P1 Au1 112.0(2) . .
C10 P1 Au1 115.3(2) . .
C31 P31 C46 104.0(3) . .
C31 P31 C40 105.3(4) . .
C46 P31 C40 106.1(4) . .
C31 P31 Au3 114.6(2) . .
C46 P31 Au3 115.6(3) . .
C40 P31 Au3 110.3(3) . .
C61 Cl61 Cl62 44.0(10) . .
C61 Cl62 Cl61 41.5(8) . .
Cl82 Cl81 C81 55.5(5) 8_565 .
Cl82 Cl81 C81 51.4(5) 8_565 8_565
C81 Cl81 C81 4.2(2) . 8_565
Cl81 Cl82 Cl82 142.7(6) 8_565 8_565
Cl81 Cl82 C81 72.1(6) 8_565 8_565
Cl82 Cl82 C81 70.8(7) 8_565 8_565
Cl81 Cl82 C81 88.1(9) 8_565 .
Cl82 Cl82 C81 54.8(7) 8_565 .
C81 Cl82 C81 16.0(8) 8_565 .
C81 Cl83 C81 17.0(8) 8_565 .
C91 Cl91 C91B 26.3(7) . .
Cl92 C91 Cl91 110.6(6) . .
Cl92 C91 Cl93 109.7(7) . .
Cl91 C91 Cl93 105.4(6) . .
Cl97 C91B Cl91 118.2(12) . .
Cl97 C91B Cl98 114.9(16) . .
Cl91 C91B Cl98 109.9(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.2357(19) .
Au1 Cl1 2.2901(18) .
Au1 Au2 3.1863(4) .
Au1 Au3 3.3075(4) .
Au2 N2 2.013(5) .
Au2 N32 2.017(5) .
Au2 Au3 3.1043(4) .
Au3 P31 2.2317(19) .
Au3 Cl31 2.2936(18) .
C1 C9 1.360(9) .
C1 N2 1.403(8) .
C1 P1 1.791(7) .
C3 N2 1.320(8) .
C3 N8 1.352(8) .
C3 C4 1.517(10) .
C4 C6 1.485(11) .
C4 C5 1.516(13) .
C4 C7 1.529(11) .
C9 N8 1.353(9) .
C10 C11 1.369(11) .
C10 C15 1.370(11) .
C10 P1 1.810(7) .
C11 C12 1.390(10) .
C12 C13 1.340(12) .
C13 C14 1.350(13) .
C14 C15 1.393(11) .
C16 C21 1.357(10) .
C16 C17 1.398(10) .
C16 P1 1.805(8) .
C17 C18 1.403(12) .
C18 C19 1.337(13) .
C19 C20 1.380(13) .
C20 C21 1.379(12) .
C31 C39 1.346(9) .
C31 N32 1.392(9) .
C31 P31 1.792(8) .
C33 N32 1.337(9) .
C33 N38 1.361(9) .
C33 C34 1.498(11) .
C34 C35 1.505(11) .
C34 C36 1.520(10) .
C34 C37 1.567(12) .
C39 N38 1.339(10) .
C40 C45 1.357(12) .
C40 C41 1.385(10) .
C40 P31 1.836(8) .
C41 C42 1.345(11) .
C42 C43 1.343(14) .
C43 C44 1.395(15) .
C44 C45 1.377(13) .
C46 C47 1.347(11) .
C46 C51 1.382(11) .
C46 P31 1.824(8) .
C47 C48 1.420(13) .
C48 C49 1.391(15) .
C49 C50 1.307(16) .
C50 C51 1.378(14) .
C61 Cl63 1.48(2) .
C61 Cl61 1.61(2) .
C61 Cl62 1.69(3) .
C71 Cl72 1.709(10) .
C71 Cl71 1.714(12) .
C71 Cl73 1.730(11) .
C81 C81 0.51(2) 8_565
C81 Cl82 1.515(13) 8_565
C81 Cl83 1.731(9) .
C81 Cl81 1.749(9) .
C81 Cl82 1.751(9) .
C81 Cl81 2.239(17) 8_565
C95 Cl95 1.731(17) .
C95 Cl96 1.750(9) 8_565
C95 Cl96 1.750(9) .
Cl61 Cl62 2.427(16) .
Cl81 Cl82 1.455(15) 8_565
Cl81 C81 2.239(17) 8_565
Cl82 Cl81 1.455(15) 8_565
Cl82 Cl82 1.51(3) 8_565
Cl82 C81 1.515(13) 8_565
Cl83 C81 1.731(9) 8_565
Cl91 C91 1.741(8) .
Cl91 C91B 1.756(10) .
C91 Cl92 1.730(9) .
C91 Cl93 1.756(9) .
Cl97 C91B 1.752(10) .
Cl98 C91B 1.761(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N8 H8A Cl32 0.88 2.20 3.012(5) 153.1
N38 H38A Cl33 0.88 2.31 3.133(6) 156.6
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_4
P1 Au1 Au2 N2 -28.77(18) . .
Cl1 Au1 Au2 N2 155.51(18) . .
Au3 Au1 Au2 N2 86.18(17) . .
P1 Au1 Au2 N32 154.25(19) . .
Cl1 Au1 Au2 N32 -21.47(19) . .
Au3 Au1 Au2 N32 -90.80(18) . .
P1 Au1 Au2 Au3 -114.95(6) . .
Cl1 Au1 Au2 Au3 69.33(6) . .
N2 Au2 Au3 P31 154.95(16) . .
N32 Au2 Au3 P31 -26.08(17) . .
Au1 Au2 Au3 P31 -114.14(5) . .
N2 Au2 Au3 Cl31 -18.90(16) . .
N32 Au2 Au3 Cl31 160.07(17) . .
Au1 Au2 Au3 Cl31 72.01(6) . .
N2 Au2 Au3 Au1 -90.91(15) . .
N32 Au2 Au3 Au1 88.06(16) . .
P1 Au1 Au3 P31 130.60(7) . .
Cl1 Au1 Au3 P31 -48.69(8) . .
Au2 Au1 Au3 P31 66.42(6) . .
P1 Au1 Au3 Cl31 -47.92(7) . .
Cl1 Au1 Au3 Cl31 132.79(8) . .
Au2 Au1 Au3 Cl31 -112.10(5) . .
P1 Au1 Au3 Au2 64.18(5) . .
Cl1 Au1 Au3 Au2 -115.12(5) . .
N2 C3 C4 C6 55.5(11) . .
N8 C3 C4 C6 -126.7(9) . .
N2 C3 C4 C5 -62.9(11) . .
N8 C3 C4 C5 114.9(9) . .
N2 C3 C4 C7 176.8(9) . .
N8 C3 C4 C7 -5.4(12) . .
N2 C1 C9 N8 -0.4(8) . .
P1 C1 C9 N8 -178.8(6) . .
C15 C10 C11 C12 -1.0(12) . .
P1 C10 C11 C12 179.3(6) . .
C10 C11 C12 C13 -0.1(13) . .
C11 C12 C13 C14 3.8(15) . .
C12 C13 C14 C15 -6.3(16) . .
C11 C10 C15 C14 -1.6(13) . .
P1 C10 C15 C14 178.2(7) . .
C13 C14 C15 C10 5.3(16) . .
C21 C16 C17 C18 0.3(12) . .
P1 C16 C17 C18 178.7(7) . .
C16 C17 C18 C19 -0.2(15) . .
C17 C18 C19 C20 0.1(17) . .
C18 C19 C20 C21 -0.1(17) . .
C17 C16 C21 C20 -0.3(12) . .
P1 C16 C21 C20 -178.7(7) . .
C19 C20 C21 C16 0.2(15) . .
N32 C33 C34 C35 63.8(10) . .
N38 C33 C34 C35 -114.7(8) . .
N32 C33 C34 C36 -177.7(8) . .
N38 C33 C34 C36 3.8(11) . .
N32 C33 C34 C37 -57.1(10) . .
N38 C33 C34 C37 124.5(8) . .
N32 C31 C39 N38 -0.1(8) . .
P31 C31 C39 N38 -179.3(5) . .
C45 C40 C41 C42 1.1(13) . .
P31 C40 C41 C42 179.7(7) . .
C40 C41 C42 C43 -1.9(15) . .
C41 C42 C43 C44 1.4(17) . .
C42 C43 C44 C45 0(2) . .
C41 C40 C45 C44 0.3(15) . .
P31 C40 C45 C44 -178.3(9) . .
C43 C44 C45 C40 -0.8(19) . .
C51 C46 C47 C48 0.7(13) . .
P31 C46 C47 C48 179.0(7) . .
C46 C47 C48 C49 -1.5(15) . .
C47 C48 C49 C50 1.2(18) . .
C48 C49 C50 C51 0(2) . .
C49 C50 C51 C46 -0.6(19) . .
C47 C46 C51 C50 0.3(14) . .
P31 C46 C51 C50 -178.0(8) . .
N8 C3 N2 C1 -0.8(8) . .
C4 C3 N2 C1 177.3(7) . .
N8 C3 N2 Au2 168.1(5) . .
C4 C3 N2 Au2 -13.8(12) . .
C9 C1 N2 C3 0.8(8) . .
P1 C1 N2 C3 179.3(5) . .
C9 C1 N2 Au2 -169.6(5) . .
P1 C1 N2 Au2 9.0(8) . .
N32 Au2 N2 C3 -102(3) . .
Au3 Au2 N2 C3 -87.3(7) . .
Au1 Au2 N2 C3 -150.7(7) . .
N32 Au2 N2 C1 66(3) . .
Au3 Au2 N2 C1 80.4(5) . .
Au1 Au2 N2 C1 17.0(5) . .
N2 C3 N8 C9 0.5(9) . .
C4 C3 N8 C9 -177.7(7) . .
C1 C9 N8 C3 0.0(9) . .
N38 C33 N32 C31 1.8(8) . .
C34 C33 N32 C31 -176.9(7) . .
N38 C33 N32 Au2 172.2(5) . .
C34 C33 N32 Au2 -6.4(11) . .
C39 C31 N32 C33 -1.1(8) . .
P31 C31 N32 C33 178.2(5) . .
C39 C31 N32 Au2 -172.5(5) . .
P31 C31 N32 Au2 6.8(8) . .
N2 Au2 N32 C33 -138(3) . .
Au3 Au2 N32 C33 -152.9(6) . .
Au1 Au2 N32 C33 -89.5(6) . .
N2 Au2 N32 C31 31(3) . .
Au3 Au2 N32 C31 16.4(5) . .
Au1 Au2 N32 C31 79.8(5) . .
C31 C39 N38 C33 1.2(8) . .
N32 C33 N38 C39 -1.9(8) . .
C34 C33 N38 C39 176.9(7) . .
C9 C1 P1 C16 -103.4(7) . .
N2 C1 P1 C16 78.4(6) . .
C9 C1 P1 C10 8.6(8) . .
N2 C1 P1 C10 -169.6(6) . .
C9 C1 P1 Au1 134.2(7) . .
N2 C1 P1 Au1 -43.9(7) . .
C21 C16 P1 C1 2.3(7) . .
C17 C16 P1 C1 -176.1(6) . .
C21 C16 P1 C10 -107.2(7) . .
C17 C16 P1 C10 74.4(6) . .
C21 C16 P1 Au1 125.5(6) . .
C17 C16 P1 Au1 -52.9(6) . .
C11 C10 P1 C1 95.9(6) . .
C15 C10 P1 C1 -83.8(7) . .
C11 C10 P1 C16 -153.7(6) . .
C15 C10 P1 C16 26.5(8) . .
C11 C10 P1 Au1 -28.5(7) . .
C15 C10 P1 Au1 151.8(6) . .
Cl1 Au1 P1 C1 157.5(8) . .
Au2 Au1 P1 C1 37.1(3) . .
Au3 Au1 P1 C1 -14.1(3) . .
Cl1 Au1 P1 C16 39.2(9) . .
Au2 Au1 P1 C16 -81.2(2) . .
Au3 Au1 P1 C16 -132.3(2) . .
Cl1 Au1 P1 C10 -83.4(9) . .
Au2 Au1 P1 C10 156.2(3) . .
Au3 Au1 P1 C10 105.1(3) . .
C39 C31 P31 C46 13.7(8) . .
N32 C31 P31 C46 -165.5(6) . .
C39 C31 P31 C40 -97.8(7) . .
N32 C31 P31 C40 83.1(6) . .
C39 C31 P31 Au3 140.8(6) . .
N32 C31 P31 Au3 -38.3(6) . .
C47 C46 P31 C31 99.9(7) . .
C51 C46 P31 C31 -81.8(7) . .
C47 C46 P31 C40 -149.3(7) . .
C51 C46 P31 C40 29.0(8) . .
C47 C46 P31 Au3 -26.6(8) . .
C51 C46 P31 Au3 151.7(6) . .
C45 C40 P31 C31 7.9(9) . .
C41 C40 P31 C31 -170.7(6) . .
C45 C40 P31 C46 -102.0(8) . .
C41 C40 P31 C46 79.4(7) . .
C45 C40 P31 Au3 132.1(7) . .
C41 C40 P31 Au3 -46.5(7) . .
Cl31 Au3 P31 C31 146.7(7) . .
Au2 Au3 P31 C31 33.9(3) . .
Au1 Au3 P31 C31 -20.1(3) . .
Cl31 Au3 P31 C46 -92.3(7) . .
Au2 Au3 P31 C46 154.8(3) . .
Au1 Au3 P31 C46 100.9(3) . .
Cl31 Au3 P31 C40 28.1(8) . .
Au2 Au3 P31 C40 -84.8(3) . .
Au1 Au3 P31 C40 -138.8(3) . .
Cl63 C61 Cl61 Cl62 128(2) . .
Cl63 C61 Cl62 Cl61 -134(2) . .
C81 C81 Cl81 Cl82 -13.4(13) 8_565 8_565
Cl83 C81 Cl81 Cl82 -120.7(10) . 8_565
Cl82 C81 Cl81 Cl82 -3.9(4) . 8_565
Cl81 C81 Cl81 Cl82 -13.4(13) 8_565 8_565
Cl82 C81 Cl81 C81 13.4(13) 8_565 8_565
Cl83 C81 Cl81 C81 -107.4(16) . 8_565
Cl82 C81 Cl81 C81 9.5(10) . 8_565
Cl81 C81 Cl81 C81 0.00(2) 8_565 8_565
C81 C81 Cl82 Cl81 4.3(5) 8_565 8_565
Cl82 C81 Cl82 Cl81 -175.7(5) 8_565 8_565
Cl83 C81 Cl82 Cl81 -58.8(8) . 8_565
Cl81 C81 Cl82 Cl81 -171.9(9) . 8_565
C81 C81 Cl82 Cl82 180.000(2) 8_565 8_565
Cl83 C81 Cl82 Cl82 116.9(9) . 8_565
Cl81 C81 Cl82 Cl82 3.8(4) . 8_565
Cl81 C81 Cl82 Cl82 175.7(5) 8_565 8_565
Cl82 C81 Cl82 C81 180.000(6) 8_565 8_565
Cl83 C81 Cl82 C81 -63.1(9) . 8_565
Cl81 C81 Cl82 C81 -176.2(4) . 8_565
Cl81 C81 Cl82 C81 -4.3(5) 8_565 8_565
Cl82 C81 Cl83 C81 107.4(10) 8_565 8_565
Cl81 C81 Cl83 C81 161.8(7) . 8_565
Cl82 C81 Cl83 C81 47.4(8) . 8_565
Cl81 C81 Cl83 C81 13.7(6) 8_565 8_565
C91B Cl91 C91 Cl92 148(3) . .
C91B Cl91 C91 Cl93 30(2) . .
C91 Cl91 C91B Cl97 176(4) . .
C91 Cl91 C91B Cl98 -49.1(16) . .
