#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:37:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178660 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/71/4077148.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_4077148
loop_
_publ_author_name
'Vicente, José'
'Singhal, Anshu R.'
'Jones, Peter G.'
_publ_section_title
;
 New Ylide−, Alkynyl−, and Mixed
 Alkynyl/Ylide−Gold(I) Complexes
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5887
_journal_paper_doi               10.1021/om020753p
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C53 H46 Au F3 O7 P2 S3'
_chemical_formula_weight         1206.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.222(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.098(3)
_cell_length_b                   15.402(2)
_cell_length_c                   20.668(3)
_cell_measurement_reflns_used    67
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      2.5
_cell_volume                     4920.4(13)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       ω-scan
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14052
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.247
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         8654
_refine_ls_number_restraints     551
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0266
_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)+(0.0230P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0517
_reflns_number_gt                6061
_reflns_number_total             8654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020753p.cif
_cod_data_source_block           schade
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (31 time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4077148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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 0.505314(10) 0.271218(10) 0.746427(8) 0.01968(5) Uani 1 1 d . . .
S1 S 0.67306(6) 0.22765(8) 0.70376(5) 0.0250(2) Uani 1 1 d U . .
S2 S 0.33998(6) 0.22158(8) 0.79127(5) 0.0268(3) Uani 1 1 d U . .
P1 P 0.54615(7) 0.35955(8) 0.61609(5) 0.0207(3) Uani 1 1 d . . .
P2 P 0.46297(7) 0.35634(8) 0.87838(5) 0.0222(3) Uani 1 1 d . . .
O1 O 0.71793(17) 0.2845(2) 0.75801(14) 0.0349(8) Uani 1 1 d U . .
O2 O 0.71419(18) 0.2111(2) 0.65142(14) 0.0358(8) Uani 1 1 d U . .
O3 O 0.29351(17) 0.2747(2) 0.73526(14) 0.0356(7) Uani 1 1 d U . .
O4 O 0.29959(18) 0.2073(2) 0.84441(14) 0.0375(9) Uani 1 1 d U . .
C1 C 0.5649(2) 0.2646(3) 0.66885(17) 0.0212(9) Uani 1 1 d . . .
H1 H 0.5349 0.2163 0.6391 0.025 Uiso 1 1 calc R . .
C2 C 0.4478(2) 0.2619(3) 0.82461(17) 0.0216(10) Uani 1 1 d . . .
H2 H 0.4798 0.2142 0.8541 0.026 Uiso 1 1 calc R . .
C11 C 0.6554(2) 0.1263(3) 0.73729(19) 0.0235(10) Uani 1 1 d DU . .
C12 C 0.6573(3) 0.1205(3) 0.8052(2) 0.0317(11) Uani 1 1 d DU . .
H12 H 0.6674 0.1706 0.8331 0.038 Uiso 1 1 calc R . .
C13 C 0.6442(3) 0.0411(3) 0.8307(2) 0.0387(13) Uani 1 1 d DU . .
H13 H 0.6449 0.0370 0.8767 0.046 Uiso 1 1 calc R . .
C14 C 0.6302(3) -0.0331(3) 0.7918(2) 0.0333(12) Uani 1 1 d DU . .
C15 C 0.6280(3) -0.0259(3) 0.7245(2) 0.0347(12) Uani 1 1 d DU . .
H15 H 0.6183 -0.0763 0.6969 0.042 Uiso 1 1 calc R . .
C16 C 0.6399(3) 0.0536(3) 0.6966(2) 0.0294(11) Uani 1 1 d DU . .
H16 H 0.6373 0.0578 0.6503 0.035 Uiso 1 1 calc R . .
C17 C 0.6175(3) -0.1203(3) 0.8208(3) 0.0515(15) Uani 1 1 d U . .
H17A H 0.6687 -0.1347 0.8576 0.077 Uiso 1 1 calc R . .
H17B H 0.6087 -0.1647 0.7855 0.077 Uiso 1 1 calc R . .
H17C H 0.5666 -0.1180 0.8380 0.077 Uiso 1 1 calc R . .
C21 C 0.5611(2) 0.4604(3) 0.66106(19) 0.0226(10) Uani 1 1 d DU . .
C22 C 0.5114(3) 0.5316(3) 0.6330(2) 0.0328(11) Uani 1 1 d DU . .
H22 H 0.4675 0.5256 0.5916 0.039 Uiso 1 1 calc R . .
C23 C 0.5253(3) 0.6113(3) 0.6650(2) 0.0393(12) Uani 1 1 d DU . .
H23 H 0.4913 0.6600 0.6454 0.047 Uiso 1 1 calc R . .
C24 C 0.5883(3) 0.6200(3) 0.7251(2) 0.0391(12) Uani 1 1 d DU . .
H24 H 0.5977 0.6750 0.7468 0.047 Uiso 1 1 calc R . .
C25 C 0.6379(3) 0.5500(3) 0.7543(2) 0.0357(12) Uani 1 1 d DU . .
H25 H 0.6805 0.5563 0.7964 0.043 Uiso 1 1 calc R . .
C26 C 0.6254(3) 0.4705(3) 0.7221(2) 0.0279(11) Uani 1 1 d DU . .
H26 H 0.6606 0.4224 0.7414 0.034 Uiso 1 1 calc R . .
C31 C 0.4341(3) 0.3518(3) 0.5686(2) 0.0253(10) Uani 1 1 d DU . .
C32 C 0.3697(3) 0.3554(3) 0.6021(2) 0.0337(12) Uani 1 1 d DU . .
H32 H 0.3854 0.3634 0.6496 0.040 Uiso 1 1 calc R . .
C33 C 0.2836(3) 0.3474(3) 0.5667(2) 0.0374(12) Uani 1 1 d DU . .
H33 H 0.2402 0.3492 0.5898 0.045 Uiso 1 1 calc R . .
C34 C 0.2609(3) 0.3368(3) 0.4977(2) 0.0411(12) Uani 1 1 d DU . .
H34 H 0.2016 0.3313 0.4734 0.049 Uiso 1 1 calc R . .
C35 C 0.3232(3) 0.3339(3) 0.4636(2) 0.0401(12) Uani 1 1 d DU . .
H35 H 0.3068 0.3266 0.4160 0.048 Uiso 1 1 calc R . .
C36 C 0.4092(3) 0.3418(3) 0.4985(2) 0.0316(11) Uani 1 1 d DU . .
H36 H 0.4520 0.3404 0.4748 0.038 Uiso 1 1 calc R . .
C41 C 0.6105(2) 0.3621(3) 0.55724(19) 0.0216(10) Uani 1 1 d DU . .
C42 C 0.6587(2) 0.4346(3) 0.55168(19) 0.0267(10) Uani 1 1 d DU . .
H42 H 0.6595 0.4837 0.5797 0.032 Uiso 1 1 calc R . .
C43 C 0.7059(3) 0.4349(3) 0.5045(2) 0.0373(12) Uani 1 1 d DU . .
H43 H 0.7388 0.4846 0.5001 0.045 Uiso 1 1 calc R . .
C44 C 0.7052(3) 0.3636(3) 0.4642(2) 0.0373(12) Uani 1 1 d DU . .
H44 H 0.7378 0.3642 0.4323 0.045 Uiso 1 1 calc R . .
C45 C 0.6574(3) 0.2911(3) 0.4701(2) 0.0361(12) Uani 1 1 d DU . .
H45 H 0.6564 0.2424 0.4416 0.043 Uiso 1 1 calc R . .
C46 C 0.6108(3) 0.2889(3) 0.51730(19) 0.0301(11) Uani 1 1 d DU . .
H46 H 0.5795 0.2383 0.5224 0.036 Uiso 1 1 calc R . .
C51 C 0.3593(3) 0.1193(3) 0.7600(2) 0.0241(10) Uani 1 1 d DU . .
C52 C 0.3593(3) 0.1101(3) 0.6932(2) 0.0319(11) Uani 1 1 d DU . .
H52 H 0.3517 0.1592 0.6644 0.038 Uiso 1 1 calc R . .
C53 C 0.3703(3) 0.0284(3) 0.6692(2) 0.0389(12) Uani 1 1 d DU . .
H53 H 0.3695 0.0219 0.6233 0.047 Uiso 1 1 calc R . .
C54 C 0.3826(3) -0.0442(3) 0.7102(2) 0.0367(12) Uani 1 1 d DU . .
C55 C 0.3836(3) -0.0334(3) 0.7771(2) 0.0393(13) Uani 1 1 d DU . .
H55 H 0.3920 -0.0824 0.8061 0.047 Uiso 1 1 calc R . .
C56 C 0.3724(3) 0.0482(3) 0.8023(2) 0.0334(12) Uani 1 1 d DU . .
H56 H 0.3737 0.0550 0.8483 0.040 Uiso 1 1 calc R . .
C57 C 0.3919(4) -0.1330(3) 0.6824(3) 0.0581(16) Uani 1 1 d U . .
H57A H 0.3344 -0.1585 0.6634 0.087 Uiso 1 1 calc R . .
H57B H 0.4259 -0.1702 0.7186 0.087 Uiso 1 1 calc R . .
H57C H 0.4213 -0.1278 0.6469 0.087 Uiso 1 1 calc R . .
C61 C 0.5774(3) 0.3612(3) 0.92212(19) 0.0223(10) Uani 1 1 d DU . .
C62 C 0.6370(3) 0.3704(3) 0.8851(2) 0.0332(11) Uani 1 1 d DU . .
H62 H 0.6179 0.3722 0.8372 0.040 Uiso 1 1 calc R . .
C63 C 0.7243(3) 0.3768(3) 0.9184(2) 0.0398(12) Uani 1 1 d DU . .
H63 H 0.7651 0.3823 0.8932 0.048 Uiso 1 1 calc R . .
C64 C 0.7524(3) 0.3752(3) 0.9876(2) 0.0436(13) Uani 1 1 d DU . .
H64 H 0.8124 0.3802 1.0100 0.052 Uiso 1 1 calc R . .
C65 C 0.6936(3) 0.3663(3) 1.0243(2) 0.0393(12) Uani 1 1 d DU . .
H65 H 0.7131 0.3645 1.0721 0.047 Uiso 1 1 calc R . .
C66 C 0.6061(3) 0.3600(3) 0.9917(2) 0.0317(11) Uani 1 1 d DU . .
H66 H 0.5656 0.3548 1.0172 0.038 Uiso 1 1 calc R . .
C71 C 0.4349(3) 0.4576(3) 0.8348(2) 0.0240(10) Uani 1 1 d DU . .
C72 C 0.4730(3) 0.5330(3) 0.8661(2) 0.0326(11) Uani 1 1 d DU . .
H72 H 0.5159 0.5296 0.9083 0.039 Uiso 1 1 calc R . .
C73 C 0.4490(3) 0.6130(3) 0.8365(3) 0.0429(13) Uani 1 1 d DU . .
H73 H 0.4749 0.6645 0.8584 0.051 Uiso 1 1 calc R . .
C74 C 0.3877(3) 0.6179(3) 0.7752(2) 0.0392(12) Uani 1 1 d DU . .
H74 H 0.3715 0.6729 0.7547 0.047 Uiso 1 1 calc R . .
C75 C 0.3493(3) 0.5432(3) 0.7432(2) 0.0385(13) Uani 1 1 d DU . .
H75 H 0.3069 0.5472 0.7008 0.046 Uiso 1 1 calc R . .
C76 C 0.3724(3) 0.4627(3) 0.7724(2) 0.0303(11) Uani 1 1 d DU . .
H76 H 0.3460 0.4115 0.7504 0.036 Uiso 1 1 calc R . .
C81 C 0.4057(3) 0.3474(3) 0.94156(19) 0.0258(10) Uani 1 1 d DU . .
C82 C 0.3495(3) 0.4120(3) 0.9498(2) 0.0363(12) Uani 1 1 d DU . .
H82 H 0.3390 0.4615 0.9212 0.044 Uiso 1 1 calc R . .
C83 C 0.3087(3) 0.4031(4) 1.0005(2) 0.0512(15) Uani 1 1 d DU . .
H83 H 0.2700 0.4468 1.0066 0.061 Uiso 1 1 calc R . .
C84 C 0.3240(3) 0.3314(4) 1.0419(2) 0.0538(16) Uani 1 1 d DU . .
H84 H 0.2965 0.3262 1.0768 0.065 Uiso 1 1 calc R . .
C85 C 0.3792(3) 0.2669(4) 1.0328(2) 0.0485(13) Uani 1 1 d DU . .
H85 H 0.3897 0.2175 1.0614 0.058 Uiso 1 1 calc R . .
C86 C 0.4192(3) 0.2744(3) 0.9819(2) 0.0379(11) Uani 1 1 d DU . .
H86 H 0.4559 0.2293 0.9747 0.045 Uiso 1 1 calc R . .
S3 S 0.50701(15) 0.06148(18) 0.49584(11) 0.0292(6) Uiso 0.50 1 d PDU A -1
O5 O 0.4881(7) 0.0950(8) 0.5525(5) 0.051(4) Uiso 0.50 1 d PDU A -1
O6 O 0.4404(4) 0.0790(5) 0.4348(3) 0.0399(18) Uiso 0.50 1 d PDU A -1
O7 O 0.5885(4) 0.0720(5) 0.4868(4) 0.0397(19) Uiso 0.50 1 d PDU A -1
C98 C 0.4856(9) -0.0488(10) 0.5027(7) 0.168(12) Uiso 0.50 1 d PDU A -1
F1 F 0.5098(6) -0.1057(7) 0.4575(4) 0.055(3) Uiso 0.50 1 d PDU A -1
F2 F 0.5242(4) -0.0865(4) 0.5666(3) 0.0539(18) Uiso 0.50 1 d PDU A -1
F3 F 0.3947(4) -0.0565(5) 0.4888(3) 0.058(2) Uiso 0.50 1 d PDU A -1
S4 S 0.54650(19) 0.0525(2) 1.01188(15) 0.0404(8) Uiso 0.50 1 d PDU B -2
O8 O 0.5306(5) 0.0989(6) 0.9518(4) 0.033(2) Uiso 0.50 1 d PDU B -2
O9 O 0.6142(5) -0.0193(5) 1.0178(4) 0.052(2) Uiso 0.50 1 d PDU B -2
O10 O 0.5458(7) 0.0958(7) 1.0641(5) 0.077(4) Uiso 0.50 1 d PDU B -2
C99 C 0.4623(6) -0.0253(7) 0.9953(5) 0.032(3) Uiso 0.50 1 d PDU B -2
F4 F 0.4588(6) -0.0753(6) 1.0502(4) 0.065(3) Uiso 0.50 1 d PDU B -2
F5 F 0.3781(4) -0.0065(4) 0.9615(3) 0.0454(17) Uiso 0.50 1 d PDU B -2
F6 F 0.4854(6) -0.0868(6) 0.9428(4) 0.079(3) Uiso 0.50 1 d PDU 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'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 Au C1 173.20(14) y
O2 S1 O1 117.02(17) y
O2 S1 C11 107.31(18) y
O1 S1 C11 109.36(18) y
O2 S1 C1 110.77(16) y
O1 S1 C1 109.90(18) y
C11 S1 C1 101.27(19) y
O4 S2 O3 117.04(17) y
O4 S2 C51 107.85(19) y
O3 S2 C51 108.49(19) y
O4 S2 C2 110.80(17) y
O3 S2 C2 109.97(19) y
C51 S2 C2 101.50(19) y
C21 P1 C1 114.51(19) y
C21 P1 C31 108.02(19) y
C1 P1 C31 104.47(18) y
C21 P1 C41 108.15(18) y
C1 P1 C41 113.28(18) y
C31 P1 C41 108.09(18) y
C71 P2 C81 108.78(19) y
C71 P2 C2 114.77(19) y
C81 P2 C2 112.12(18) y
C71 P2 C61 107.04(19) y
C81 P2 C61 107.22(18) y
C2 P2 C61 106.50(18) y
S1 C1 P1 119.0(2) y
S1 C1 Au 108.13(17) y
P1 C1 Au 113.0(2) y
S2 C2 P2 117.77(19) y
S2 C2 Au 108.61(17) y
P2 C2 Au 114.2(2) y
C16 C11 C12 120.6(4) ?
C16 C11 S1 120.1(3) ?
C12 C11 S1 119.3(3) ?
C13 C12 C11 118.7(4) ?
C12 C13 C14 122.2(4) ?
C13 C14 C15 118.2(4) ?
C13 C14 C17 121.6(4) ?
C15 C14 C17 120.1(5) ?
C14 C15 C16 121.2(5) ?
C11 C16 C15 119.1(4) ?
C22 C21 C26 119.1(4) ?
C22 C21 P1 119.4(3) ?
C26 C21 P1 121.5(4) ?
C23 C22 C21 120.3(5) ?
C24 C23 C22 120.0(5) ?
C23 C24 C25 120.7(5) ?
C24 C25 C26 119.6(5) ?
C25 C26 C21 120.3(5) ?
C36 C31 C32 118.6(4) ?
C36 C31 P1 121.7(3) ?
C32 C31 P1 119.7(3) ?
C33 C32 C31 120.4(4) ?
C32 C33 C34 119.7(4) ?
C35 C34 C33 120.8(4) ?
C36 C35 C34 119.9(4) ?
C35 C36 C31 120.5(4) ?
C42 C41 C46 120.5(3) ?
C42 C41 P1 120.9(3) ?
C46 C41 P1 118.6(3) ?
C41 C42 C43 119.2(4) ?
C44 C43 C42 120.5(4) ?
C43 C44 C45 120.2(4) ?
C44 C45 C46 120.3(4) ?
C45 C46 C41 119.2(4) ?
C56 C51 C52 120.4(4) ?
C56 C51 S2 119.2(3) ?
C52 C51 S2 120.4(3) ?
C53 C52 C51 119.2(4) ?
C52 C53 C54 121.7(4) ?
C53 C54 C55 118.3(5) ?
C53 C54 C57 120.7(4) ?
C55 C54 C57 121.0(5) ?
C54 C55 C56 121.0(5) ?
C51 C56 C55 119.5(4) ?
C66 C61 C62 119.5(4) ?
C66 C61 P2 121.0(3) ?
C62 C61 P2 119.4(3) ?
C63 C62 C61 119.5(4) ?
C64 C63 C62 120.7(4) ?
C65 C64 C63 119.9(4) ?
C64 C65 C66 120.2(4) ?
C61 C66 C65 120.2(4) ?
C72 C71 C76 119.6(4) ?
C72 C71 P2 118.4(3) ?
C76 C71 P2 121.9(4) ?
C73 C72 C71 120.4(5) ?
C74 C73 C72 119.9(5) ?
C73 C74 C75 120.3(5) ?
C74 C75 C76 120.4(5) ?
C75 C76 C71 119.4(5) ?
C86 C81 C82 120.5(4) ?
C86 C81 P2 118.3(3) ?
C82 C81 P2 121.2(3) ?
C81 C82 C83 118.9(5) ?
C84 C83 C82 120.5(5) ?
C83 C84 C85 120.1(4) ?
C84 C85 C86 120.0(5) ?
C81 C86 C85 119.9(5) ?
O5 S3 O7 120.6(6) ?
O5 S3 O6 112.7(5) ?
O7 S3 O6 111.3(4) ?
O5 S3 C98 101.4(6) ?
O7 S3 C98 109.9(5) ?
O6 S3 C98 97.9(5) ?
F3 C98 F1 105.9(10) ?
F3 C98 F2 108.4(11) ?
F1 C98 F2 103.3(10) ?
F3 C98 S3 106.4(9) ?
F1 C98 S3 116.9(10) ?
F2 C98 S3 115.4(10) ?
O10 S4 O8 116.4(7) ?
O10 S4 O9 119.0(6) ?
O8 S4 O9 113.0(5) ?
O10 S4 C99 109.4(6) ?
O8 S4 C99 103.6(5) ?
O9 S4 C99 90.9(5) ?
F5 C99 F4 105.9(7) ?
F5 C99 F6 99.6(7) ?
F4 C99 F6 107.7(8) ?
F5 C99 S4 123.4(7) ?
F4 C99 S4 114.9(7) ?
F6 C99 S4 103.1(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au C2 2.079(3) y
Au C1 2.088(3) y
S1 O2 1.440(2) y
S1 O1 1.446(3) y
S1 C11 1.763(4) y
S1 C1 1.782(4) y
S2 O4 1.441(2) y
S2 O3 1.444(3) y
S2 C51 1.763(4) y
S2 C2 1.791(4) y
P1 C21 1.792(4) y
P1 C1 1.798(4) y
P1 C31 1.800(4) y
P1 C41 1.805(3) y
P2 C71 1.795(4) y
P2 C81 1.802(4) y
P2 C2 1.805(4) y
P2 C61 1.813(4) y
C11 C16 1.381(6) ?
C11 C12 1.398(5) ?
C12 C13 1.371(6) ?
C13 C14 1.380(6) ?
C14 C15 1.386(6) ?
C14 C17 1.508(6) ?
C15 C16 1.388(6) ?
C21 C22 1.386(5) ?
C21 C26 1.398(6) ?
C22 C23 1.383(6) ?
C23 C24 1.374(6) ?
C24 C25 1.377(6) ?
C25 C26 1.381(6) ?
C31 C36 1.400(5) ?
C31 C32 1.400(5) ?
C32 C33 1.380(6) ?
C33 C34 1.380(6) ?
C34 C35 1.378(5) ?
C35 C36 1.376(6) ?
C41 C42 1.383(5) ?
C41 C46 1.398(5) ?
C42 C43 1.395(5) ?
C43 C44 1.375(6) ?
C44 C45 1.380(6) ?
C45 C46 1.388(5) ?
C51 C56 1.381(6) ?
C51 C52 1.387(5) ?
C52 C53 1.383(6) ?
C53 C54 1.385(6) ?
C54 C55 1.388(6) ?
C54 C57 1.507(6) ?
C55 C56 1.391(6) ?
C61 C66 1.382(5) ?
C61 C62 1.392(5) ?
C62 C63 1.385(6) ?
C63 C64 1.374(6) ?
C64 C65 1.374(5) ?
C65 C66 1.385(6) ?
C71 C72 1.388(6) ?
C71 C76 1.397(6) ?
C72 C73 1.383(6) ?
C73 C74 1.373(6) ?
C74 C75 1.384(6) ?
C75 C76 1.384(6) ?
C81 C86 1.382(6) ?
C81 C82 1.386(5) ?
C82 C83 1.391(5) ?
C83 C84 1.377(7) ?
C84 C85 1.380(7) ?
C85 C86 1.382(5) ?
S3 O5 1.389(9) ?
S3 O7 1.386(6) ?
S3 O6 1.435(6) ?
S3 C98 1.746(14) ?
C98 F3 1.415(13) ?
C98 F1 1.413(13) ?
C98 F2 1.417(13) ?
S4 O10 1.272(9) ?
S4 O8 1.393(7) ?
S4 O9 1.533(7) ?
S4 C99 1.770(10) ?
C99 F5 1.371(10) ?
C99 F4 1.386(10) ?
C99 F6 1.560(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
_geom_hbond_site_symmetry_A
C26 H26 O1 0.95 2.30 3.219(6) 161.5 .
C76 H76 O3 0.95 2.26 3.169(6) 160.2 .
C84 H84 O2 0.95 2.37 3.303(5) 168.5 4_566
C44 H44 O4 0.95 2.55 3.425(5) 152.9 4_665
