#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:02:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179228 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/48/4314845.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_4314845
loop_
_publ_author_name
'Saira Naeem'
'Lionel Delaude'
'Andrew J. P. White'
'James D. E. T. Wilton-Ely'
_publ_section_title
;
 The Use of Imidazolium-2-dithiocarboxylates in the Formation of Gold(I)
 Complexes and Gold Nanoparticles
;
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1784
_journal_page_last               1793
_journal_paper_doi               10.1021/ic9021504
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C46 H51 Au N2 P S2, C4 H10 O, F6 P'
_chemical_formula_sum            'C50 H61 Au F6 N2 O P2 S2'
_chemical_formula_weight         1143.03
_chemical_name_systematic        ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 101.3289(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.65689(11)
_cell_length_b                   13.57473(13)
_cell_length_c                   18.59207(17)
_cell_measurement_reflns_used    20000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.6585
_cell_measurement_theta_min      3.0485
_cell_volume                     2637.21(5)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9832
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32776
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         32.72
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.986
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) 
(compiled May  6 2009,17:20:42) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            'Blue/green dichroic'
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablets
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 6600 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.0151(16)
_refine_ls_extinction_coef       0.00049(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         15893
_refine_ls_number_restraints     607
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0108P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0323
_refine_ls_wR_factor_ref         0.0328
_reflns_number_gt                13386
_reflns_number_total             15893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9021504_si_002_2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314845
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Au Au 0.422999(7) 0.720428(7) 0.406051(3) 0.02370(2) Uani 1 1 d . . .
S1 S 0.33564(4) 0.70540(6) 0.28233(2) 0.02599(15) Uani 1 1 d . . .
C2 C 0.46255(14) 0.7155(2) 0.23965(8) 0.0162(3) Uani 1 1 d . . .
S3 S 0.61299(5) 0.74068(4) 0.27426(3) 0.02525(14) Uani 1 1 d . . .
C4 C 0.42327(15) 0.70084(14) 0.15934(9) 0.0145(5) Uani 1 1 d . . .
N5 N 0.39095(15) 0.61432(12) 0.12572(8) 0.0157(3) Uani 1 1 d . . .
C6 C 0.35316(19) 0.63190(15) 0.05178(11) 0.0235(4) Uani 1 1 d . . .
H6A H 0.3247 0.5837 0.0151 0.028 Uiso 1 1 calc R . .
C7 C 0.36346(16) 0.7287(2) 0.04048(9) 0.0228(5) Uani 1 1 d . . .
H7A H 0.3434 0.7616 -0.0054 0.027 Uiso 1 1 calc R . .
N8 N 0.40885(15) 0.77191(12) 0.10813(9) 0.0174(3) Uani 1 1 d . . .
C9 C 0.4098(2) 0.51650(14) 0.15732(10) 0.0171(4) Uani 1 1 d . . .
C10 C 0.3047(2) 0.46683(15) 0.17422(11) 0.0235(4) Uani 1 1 d . . .
C11 C 0.3252(2) 0.36870(15) 0.19705(12) 0.0338(5) Uani 1 1 d . . .
H11A H 0.2562 0.3314 0.2083 0.041 Uiso 1 1 calc R . .
C12 C 0.4436(3) 0.32573(16) 0.20333(12) 0.0376(6) Uani 1 1 d . . .
H12A H 0.4551 0.2590 0.2187 0.045 Uiso 1 1 calc R . .
C13 C 0.5452(2) 0.37730(16) 0.18788(12) 0.0337(5) Uani 1 1 d . . .
H13A H 0.6264 0.3463 0.1936 0.040 Uiso 1 1 calc R . .
C14 C 0.53149(19) 0.47441(15) 0.16398(11) 0.0239(4) Uani 1 1 d . . .
C15 C 0.1760(2) 0.51381(17) 0.16817(13) 0.0288(5) Uani 1 1 d . . .
H15A H 0.1878 0.5867 0.1653 0.035 Uiso 1 1 calc R . .
C16 C 0.0833(2) 0.4815(2) 0.09787(14) 0.0484(7) Uani 1 1 d . . .
H16A H 0.1210 0.4964 0.0551 0.073 Uiso 1 1 calc R . .
H16B H 0.0022 0.5170 0.0939 0.073 Uiso 1 1 calc R . .
H16C H 0.0678 0.4105 0.0999 0.073 Uiso 1 1 calc R . .
C17 C 0.1190(2) 0.4928(2) 0.23626(14) 0.0474(7) Uani 1 1 d . . .
H17A H 0.1793 0.5141 0.2803 0.071 Uiso 1 1 calc R . .
H17B H 0.1029 0.4220 0.2394 0.071 Uiso 1 1 calc R . .
H17C H 0.0383 0.5289 0.2326 0.071 Uiso 1 1 calc R . .
C18 C 0.6435(2) 0.52985(16) 0.14373(12) 0.0297(5) Uani 1 1 d . . .
H18A H 0.6193 0.6010 0.1382 0.036 Uiso 1 1 calc R . .
C19 C 0.6707(2) 0.4943(2) 0.07030(13) 0.0485(7) Uani 1 1 d . . .
H19A H 0.5927 0.4999 0.0325 0.073 Uiso 1 1 calc R . .
H19B H 0.6983 0.4253 0.0747 0.073 Uiso 1 1 calc R . .
H19C H 0.7384 0.5348 0.0566 0.073 Uiso 1 1 calc R . .
C20 C 0.7651(2) 0.5222(2) 0.20348(14) 0.0477(7) Uani 1 1 d . . .
H20A H 0.7467 0.5453 0.2503 0.072 Uiso 1 1 calc R . .
H20B H 0.8327 0.5629 0.1899 0.072 Uiso 1 1 calc R . .
H20C H 0.7934 0.4534 0.2084 0.072 Uiso 1 1 calc R . .
C21 C 0.44269(19) 0.87428(14) 0.11886(10) 0.0182(4) Uani 1 1 d . . .
C22 C 0.56610(19) 0.90198(15) 0.11058(10) 0.0218(4) Uani 1 1 d . . .
C23 C 0.5939(2) 1.00198(15) 0.11708(11) 0.0277(5) Uani 1 1 d . . .
H23A H 0.6766 1.0243 0.1128 0.033 Uiso 1 1 calc R . .
C24 C 0.5041(2) 1.06953(15) 0.12964(12) 0.0310(5) Uani 1 1 d . . .
H24A H 0.5251 1.1376 0.1329 0.037 Uiso 1 1 calc R . .
C25 C 0.3841(2) 1.03934(15) 0.13758(11) 0.0306(5) Uani 1 1 d . . .
H25A H 0.3234 1.0868 0.1463 0.037 Uiso 1 1 calc R . .
C26 C 0.3510(2) 0.94015(15) 0.13292(11) 0.0221(4) Uani 1 1 d . . .
C27 C 0.6635(2) 0.82847(15) 0.09259(12) 0.0281(5) Uani 1 1 d . . .
H27A H 0.6359 0.7612 0.1049 0.034 Uiso 1 1 calc R . .
C28 C 0.6660(3) 0.83013(19) 0.01047(13) 0.0496(7) Uani 1 1 d . . .
H28A H 0.5797 0.8175 -0.0178 0.074 Uiso 1 1 calc R . .
H28B H 0.7245 0.7791 -0.0005 0.074 Uiso 1 1 calc R . .
H28C H 0.6953 0.8948 -0.0028 0.074 Uiso 1 1 calc R . .
C29 C 0.7977(2) 0.8463(2) 0.13790(15) 0.0505(7) Uani 1 1 d . . .
H29A H 0.7945 0.8451 0.1902 0.076 Uiso 1 1 calc R . .
H29B H 0.8290 0.9106 0.1252 0.076 Uiso 1 1 calc R . .
H29C H 0.8556 0.7945 0.1274 0.076 Uiso 1 1 calc R . .
C30 C 0.2162(2) 0.90742(16) 0.13987(12) 0.0293(5) Uani 1 1 d . . .
H30A H 0.2164 0.8340 0.1443 0.035 Uiso 1 1 calc R . .
C31 C 0.1200(2) 0.9354(2) 0.07124(14) 0.0418(7) Uani 1 1 d . . .
H31A H 0.1455 0.9058 0.0282 0.063 Uiso 1 1 calc R . .
H31B H 0.1173 1.0072 0.0660 0.063 Uiso 1 1 calc R . .
H31C H 0.0350 0.9111 0.0752 0.063 Uiso 1 1 calc R . .
C32 C 0.1782(3) 0.95073(19) 0.20882(15) 0.0442(7) Uani 1 1 d . . .
H32A H 0.2406 0.9305 0.2523 0.066 Uiso 1 1 calc R . .
H32B H 0.0931 0.9266 0.2127 0.066 Uiso 1 1 calc R . .
H32C H 0.1765 1.0228 0.2055 0.066 Uiso 1 1 calc R . .
P41 P 0.48786(5) 0.74354(4) 0.52806(3) 0.02315(13) Uani 1 1 d . . .
C42 C 0.4311(2) 0.65202(15) 0.58564(11) 0.0246(4) Uani 1 1 d . . .
C43 C 0.3566(2) 0.67798(16) 0.63665(11) 0.0314(5) Uani 1 1 d . . .
H43A H 0.3301 0.7443 0.6400 0.038 Uiso 1 1 calc R . .
C44 C 0.3217(2) 0.60747(18) 0.68194(14) 0.0435(7) Uani 1 1 d . . .
H44A H 0.2706 0.6251 0.7165 0.052 Uiso 1 1 calc R . .
C45 C 0.3604(3) 0.51190(19) 0.67745(14) 0.0474(7) Uani 1 1 d . . .
H45A H 0.3377 0.4638 0.7098 0.057 Uiso 1 1 calc R . .
C46 C 0.4319(3) 0.48486(19) 0.62639(15) 0.0460(8) Uani 1 1 d . . .
H46A H 0.4572 0.4182 0.6230 0.055 Uiso 1 1 calc R . .
C47 C 0.4666(3) 0.55518(18) 0.58012(15) 0.0362(7) Uani 1 1 d . . .
H47A H 0.5150 0.5367 0.5445 0.043 Uiso 1 1 calc R . .
C48 C 0.66022(19) 0.74462(14) 0.55929(11) 0.0285(5) Uani 1 1 d . . .
C49 C 0.71674(19) 0.7118(3) 0.62888(10) 0.0405(5) Uani 1 1 d . . .
H49A H 0.6651 0.6856 0.6605 0.049 Uiso 1 1 calc R . .
C50 C 0.8481(2) 0.7172(4) 0.65221(11) 0.0556(6) Uani 1 1 d . . .
H50A H 0.8865 0.6961 0.7002 0.067 Uiso 1 1 calc R . .
C51 C 0.9229(2) 0.7530(2) 0.60611(16) 0.0615(9) Uani 1 1 d . . .
H51A H 1.0131 0.7564 0.6221 0.074 Uiso 1 1 calc R . .
C52 C 0.8680(3) 0.7839(2) 0.53698(17) 0.0633(9) Uani 1 1 d . . .
H52A H 0.9209 0.8081 0.5053 0.076 Uiso 1 1 calc R . .
C53 C 0.7366(2) 0.78047(18) 0.51248(14) 0.0432(6) Uani 1 1 d . . .
H53A H 0.6993 0.8022 0.4645 0.052 Uiso 1 1 calc R . .
C54 C 0.4266(2) 0.86035(16) 0.55269(12) 0.0239(5) Uani 1 1 d . . .
C55 C 0.4924(2) 0.91605(17) 0.61122(12) 0.0281(5) Uani 1 1 d . . .
H55A H 0.5733 0.8945 0.6376 0.034 Uiso 1 1 calc R . .
C56 C 0.4398(3) 1.00217(18) 0.63053(13) 0.0370(6) Uani 1 1 d . . .
H56A H 0.4842 1.0393 0.6709 0.044 Uiso 1 1 calc R . .
C57 C 0.3242(3) 1.03519(17) 0.59228(14) 0.0438(6) Uani 1 1 d . . .
H57A H 0.2895 1.0954 0.6057 0.053 Uiso 1 1 calc R . .
C58 C 0.2583(3) 0.98056(18) 0.53418(14) 0.0477(7) Uani 1 1 d . . .
H58A H 0.1781 1.0030 0.5076 0.057 Uiso 1 1 calc R . .
C59 C 0.3098(2) 0.89299(17) 0.51486(12) 0.0364(6) Uani 1 1 d . . .
H59A H 0.2642 0.8552 0.4752 0.044 Uiso 1 1 calc R . .
P1 P 0.09934(5) 0.69858(4) 0.85632(3) 0.03010(15) Uani 1 1 d D . .
F1 F -0.05160(13) 0.69136(18) 0.84714(12) 0.0535(6) Uani 0.941(6) 1 d PDU A 1
F2 F 0.0834(3) 0.7829(2) 0.79626(16) 0.0741(9) Uani 0.941(6) 1 d PDU A 1
F3 F 0.1053(2) 0.7780(2) 0.91972(16) 0.0714(8) Uani 0.941(6) 1 d PDU A 1
F4 F 0.11746(19) 0.61322(17) 0.91614(11) 0.0502(6) Uani 0.941(6) 1 d PDU A 1
F5 F 0.0960(2) 0.61758(17) 0.79425(14) 0.0496(6) Uani 0.941(6) 1 d PDU A 1
F6 F 0.25276(12) 0.7056(2) 0.86625(12) 0.0462(5) Uani 0.941(6) 1 d PDU A 1
F1' F -0.0522(11) 0.707(2) 0.8371(16) 0.051(4) Uiso 0.059(6) 1 d PDU A 2
F2' F 0.105(2) 0.745(2) 0.7775(8) 0.050(4) Uiso 0.059(6) 1 d PDU A 2
F3' F 0.107(3) 0.8080(11) 0.8894(15) 0.046(4) Uiso 0.059(6) 1 d PDU A 2
F4' F 0.093(3) 0.656(2) 0.9342(9) 0.050(4) Uiso 0.059(6) 1 d PDU A 2
F5' F 0.093(3) 0.5921(11) 0.8222(16) 0.055(4) Uiso 0.059(6) 1 d PDU A 2
F6' F 0.2519(11) 0.694(2) 0.8749(16) 0.046(4) Uiso 0.059(6) 1 d PDU A 2
O60 O 0.0509(3) 0.7694(2) 0.40080(15) 0.0643(7) Uani 1 1 d . . .
C61 C -0.0200(3) 0.8274(3) 0.34501(18) 0.0825(12) Uani 1 1 d . . .
H61A H -0.1124 0.8136 0.3410 0.099 Uiso 1 1 calc R . .
H61B H 0.0035 0.8103 0.2976 0.099 Uiso 1 1 calc R . .
C62 C 0.0047(3) 0.9340(3) 0.36059(18) 0.0871(12) Uani 1 1 d . . .
H62A H -0.0461 0.9733 0.3212 0.131 Uiso 1 1 calc R . .
H62B H 0.0958 0.9478 0.3635 0.131 Uiso 1 1 calc R . .
H62C H -0.0193 0.9509 0.4073 0.131 Uiso 1 1 calc R . .
C63 C 0.0309(5) 0.6674(4) 0.3906(3) 0.0907(17) Uani 1 1 d . . .
H63A H 0.0549 0.6474 0.3439 0.109 Uiso 1 1 calc R . .
H63B H -0.0612 0.6527 0.3869 0.109 Uiso 1 1 calc R . .
C64 C 0.1064(4) 0.6095(3) 0.4514(2) 0.0945(12) Uani 1 1 d . . .
H64A H 0.0899 0.5391 0.4423 0.142 Uiso 1 1 calc R . .
H64B H 0.0816 0.6281 0.4976 0.142 Uiso 1 1 calc R . .
H64C H 0.1977 0.6228 0.4547 0.142 Uiso 1 1 calc R . .
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'
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'
O O 0.0106 0.0060 '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
P41 Au S1 173.63(2) . . ?
C2 S1 Au 104.76(6) . . ?
C4 C2 S3 118.91(10) . . ?
C4 C2 S1 111.44(11) . . ?
S3 C2 S1 129.63(9) . . ?
N8 C4 N5 108.36(16) . . ?
N8 C4 C2 126.01(19) . . ?
N5 C4 C2 125.58(19) . . ?
C4 N5 C6 108.15(16) . . ?
C4 N5 C9 127.57(16) . . ?
C6 N5 C9 123.64(16) . . ?
C7 C6 N5 108.08(17) . . ?
C6 C7 N8 107.33(18) . . ?
C4 N8 C7 108.06(18) . . ?
C4 N8 C21 127.19(16) . . ?
C7 N8 C21 124.59(18) . . ?
C10 C9 C14 123.61(18) . . ?
C10 C9 N5 118.72(18) . . ?
C14 C9 N5 117.49(17) . . ?
C9 C10 C11 116.29(19) . . ?
C9 C10 C15 122.79(19) . . ?
C11 C10 C15 120.91(19) . . ?
C12 C11 C10 121.0(2) . . ?
C13 C12 C11 121.1(2) . . ?
C12 C13 C14 121.0(2) . . ?
C13 C14 C9 116.91(19) . . ?
C13 C14 C18 120.72(19) . . ?
C9 C14 C18 122.34(18) . . ?
C10 C15 C17 111.4(2) . . ?
C10 C15 C16 111.6(2) . . ?
C17 C15 C16 110.8(2) . . ?
C14 C18 C19 111.13(19) . . ?
C14 C18 C20 112.29(19) . . ?
C19 C18 C20 110.10(18) . . ?
C26 C21 C22 123.87(19) . . ?
C26 C21 N8 118.81(17) . . ?
C22 C21 N8 117.23(16) . . ?
C23 C22 C21 116.12(18) . . ?
C23 C22 C27 121.05(18) . . ?
C21 C22 C27 122.78(18) . . ?
C24 C23 C22 121.40(19) . . ?
C25 C24 C23 120.69(19) . . ?
C24 C25 C26 120.73(19) . . ?
C21 C26 C25 117.18(19) . . ?
C21 C26 C30 122.39(18) . . ?
C25 C26 C30 120.38(19) . . ?
C22 C27 C29 112.28(19) . . ?
C22 C27 C28 110.78(18) . . ?
C29 C27 C28 110.46(18) . . ?
C31 C30 C26 110.23(18) . . ?
C31 C30 C32 111.12(19) . . ?
C26 C30 C32 111.4(2) . . ?
C54 P41 C48 107.77(10) . . ?
C54 P41 C42 105.76(9) . . ?
C48 P41 C42 104.46(9) . . ?
C54 P41 Au 108.76(8) . . ?
C48 P41 Au 114.41(6) . . ?
C42 P41 Au 115.11(7) . . ?
C47 C42 C43 119.51(19) . . ?
C47 C42 P41 118.69(16) . . ?
C43 C42 P41 121.76(16) . . ?
C44 C43 C42 119.9(2) . . ?
C45 C44 C43 120.1(2) . . ?
C44 C45 C46 120.5(2) . . ?
C45 C46 C47 119.7(2) . . ?
C42 C47 C46 120.1(2) . . ?
C49 C48 C53 119.7(2) . . ?
C49 C48 P41 121.47(15) . . ?
C53 C48 P41 118.87(17) . . ?
C50 C49 C48 120.1(2) . . ?
C51 C50 C49 120.0(2) . . ?
C50 C51 C52 120.2(2) . . ?
C51 C52 C53 121.1(2) . . ?
C52 C53 C48 119.0(2) . . ?
C59 C54 C55 119.3(2) . . ?
C59 C54 P41 119.21(17) . . ?
C55 C54 P41 121.4(2) . . ?
C56 C55 C54 119.7(2) . . ?
C57 C56 C55 120.9(2) . . ?
C56 C57 C58 119.8(2) . . ?
C57 C58 C59 119.8(2) . . ?
C54 C59 C58 120.5(2) . . ?
F4' P1 F5' 91.4(7) . . ?
F2 P1 F1 90.16(11) . . ?
F4' P1 F1' 90.5(8) . . ?
F5' P1 F1' 90.9(8) . . ?
F2 P1 F5 90.22(11) . . ?
F1 P1 F5 90.09(10) . . ?
F2 P1 F3 90.92(13) . . ?
F1 P1 F3 90.79(11) . . ?
F5 P1 F3 178.55(12) . . ?
F2 P1 F4 178.99(13) . . ?
F1 P1 F4 90.66(11) . . ?
F5 P1 F4 89.20(11) . . ?
F3 P1 F4 89.65(11) . . ?
F4' P1 F6' 90.7(8) . . ?
F5' P1 F6' 90.5(8) . . ?
F1' P1 F6' 178.2(10) . . ?
F4' P1 F3' 89.9(7) . . ?
F5' P1 F3' 178.5(9) . . ?
F1' P1 F3' 89.6(7) . . ?
F6' P1 F3' 89.0(7) . . ?
F4' P1 F2' 178.7(9) . . ?
F5' P1 F2' 89.9(7) . . ?
F1' P1 F2' 89.3(7) . . ?
F6' P1 F2' 89.5(7) . . ?
F3' P1 F2' 88.8(7) . . ?
F2 P1 F6 90.22(12) . . ?
F1 P1 F6 179.58(11) . . ?
F5 P1 F6 90.08(11) . . ?
F3 P1 F6 89.02(11) . . ?
F4 P1 F6 88.96(11) . . ?
C61 O60 C63 114.1(4) . . ?
O60 C61 C62 110.7(3) . . ?
O60 C63 C64 112.0(4) . . ?
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
Au P41 2.2595(5) . ?
Au S1 2.3147(5) . ?
S1 C2 1.7027(14) . ?
C2 C4 1.483(2) . ?
C2 S3 1.6420(16) . ?
C4 N8 1.343(2) . ?
C4 N5 1.343(2) . ?
N5 C6 1.375(2) . ?
N5 C9 1.450(2) . ?
C6 C7 1.338(4) . ?
C7 N8 1.386(2) . ?
N8 C21 1.440(2) . ?
C9 C10 1.395(3) . ?
C9 C14 1.400(3) . ?
C10 C11 1.402(3) . ?
C10 C15 1.497(3) . ?
C11 C12 1.374(3) . ?
C12 C13 1.366(3) . ?
C13 C14 1.390(3) . ?
C14 C18 1.520(3) . ?
C15 C17 1.535(3) . ?
C15 C16 1.539(3) . ?
C18 C19 1.529(3) . ?
C18 C20 1.536(3) . ?
C21 C26 1.387(3) . ?
C21 C22 1.405(3) . ?
C22 C23 1.390(3) . ?
C22 C27 1.524(3) . ?
C23 C24 1.379(3) . ?
C24 C25 1.377(3) . ?
C25 C26 1.390(3) . ?
C26 C30 1.534(3) . ?
C27 C29 1.530(3) . ?
C27 C28 1.532(3) . ?
C30 C31 1.520(3) . ?
C30 C32 1.535(3) . ?
P41 C54 1.808(2) . ?
P41 C48 1.814(2) . ?
P41 C42 1.8192(19) . ?
C42 C47 1.377(3) . ?
C42 C43 1.396(3) . ?
C43 C44 1.373(3) . ?
C44 C45 1.369(3) . ?
C45 C46 1.379(3) . ?
C46 C47 1.383(3) . ?
C48 C49 1.389(3) . ?
C48 C53 1.391(3) . ?
C49 C50 1.384(3) . ?
C50 C51 1.369(4) . ?
C51 C52 1.369(4) . ?
C52 C53 1.385(3) . ?
C54 C59 1.377(3) . ?
C54 C55 1.396(3) . ?
C55 C56 1.374(3) . ?
C56 C57 1.371(4) . ?
C57 C58 1.383(3) . ?
C58 C59 1.386(3) . ?
P1 F4' 1.575(11) . ?
P1 F5' 1.575(11) . ?
P1 F2 1.5843(19) . ?
P1 F1 1.5869(15) . ?
P1 F1' 1.588(11) . ?
P1 F5 1.5893(17) . ?
P1 F3 1.5897(18) . ?
P1 F4 1.5914(18) . ?
P1 F6' 1.595(11) . ?
P1 F3' 1.604(11) . ?
P1 F2' 1.608(11) . ?
P1 F6 1.6118(14) . ?
O60 C61 1.400(4) . ?
O60 C63 1.408(4) . ?
C61 C62 1.489(5) . ?
C63 C64 1.479(6) . ?
