#------------------------------------------------------------------------------
#$Date: 2019-11-25 22:23:22 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/18/4131816.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_4131816
loop_
_publ_author_name
'Jin, Mingoo'
'Chung, Tim S.'
'Seki, Tomohiro'
'Ito, Hajime'
'Garcia-Garibay, Miguel A'
_publ_section_title
;
 Phosphorescence Control Mediated by Molecular Rotation and Aurophilic
 Interactions in Amphidynamic Crystals of
 1,4-Bis[tri-(p-fluorophenyl)phosphane-gold(I)-ethynyl]benzene.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18115
_journal_page_last               18121
_journal_paper_doi               10.1021/jacs.7b11316
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C50 H36 Au2 F6 P2'
_chemical_formula_sum            'C50 H36 Au2 F6 P2'
_chemical_formula_weight         1206.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.7949(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   30.890(2)
_cell_length_b                   14.5763(9)
_cell_length_c                   19.1589(12)
_cell_measurement_reflns_used    25636
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.00
_cell_volume                     8546.8(9)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61543
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.994
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.019
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4624.00
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.065
_refine_diff_density_max         2.16
_refine_diff_density_min         -2.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     439
_refine_ls_number_reflns         9759
_refine_ls_number_restraints     406
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1729P)²+166.3864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.2425
_reflns_number_gt                5631
_reflns_number_total             9759
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja7b11316_si_002.cif
_cod_data_source_block           2-123K
_cod_original_cell_volume        8546.8(10)
_cod_database_code               4131816
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au 0.05493(2) 0.28016(3) 0.26203(2) 0.04992(18) Uani 1 8 d .
Au2 Au 0.21090(2) 0.36548(4) 0.58469(3) 0.0579(2) Uani 1 8 d .
P59 P 0.08017(11) 0.2164(2) 0.16687(16) 0.0484(7) Uani 1 8 d .
P60 P 0.19798(13) 0.2198(2) 0.61644(18) 0.0554(8) Uani 1 8 d .
F39 F 0.3613(3) 0.0331(7) 0.7361(5) 0.079(2) Uani 1 8 d .
F40 F 0.0609(3) 0.1979(8) 0.8027(5) 0.089(2) Uani 1 8 d .
F41 F 0.2652(3) 0.1077(7) 0.2412(5) 0.081(2) Uani 1 8 d .
F42 F 0.0924(4) 0.4497(7) -0.0817(5) 0.093(2) Uani 1 8 d .
F43 F -0.0057(4) -0.1353(6) 0.0805(6) 0.094(2) Uani 1 8 d .
F44 F 0.1126(3) -0.0029(7) 0.3794(5) 0.083(2) Uani 1 8 d .
C3 C 0.08059(13) 0.2888(3) 0.09205(15) 0.070(2) Uani 1 8 d .
C4 C 0.06227(14) 0.2596(3) 0.02551(14) 0.072(2) Uani 1 8 d .
C5 C 0.06612(16) 0.3135(3) -0.03320(15) 0.076(2) Uani 1 8 d .
C6 C 0.08825(18) 0.3967(3) -0.02536(17) 0.0785(19) Uani 1 8 d .
C7 C 0.10657(18) 0.4259(3) 0.04121(18) 0.078(2) Uani 1 8 d .
C8 C 0.10273(15) 0.3720(3) 0.09989(16) 0.074(2) Uani 1 8 d .
C9 C 0.05457(12) 0.1118(3) 0.13680(14) 0.070(2) Uani 1 8 d .
C10 C 0.07516(14) 0.0478(3) 0.09868(15) 0.0716(19) Uani 1 8 d .
C11 C 0.05485(16) -0.0353(3) 0.07965(16) 0.0749(19) Uani 1 8 d .
C12 C 0.01396(16) -0.0544(3) 0.09872(18) 0.0773(19) Uani 1 8 d .
C13 C -0.00663(14) 0.0095(4) 0.13684(18) 0.0764(19) Uani 1 8 d .
C14 C 0.01368(11) 0.0926(3) 0.15586(16) 0.073(2) Uani 1 8 d .
C15 C 0.13616(11) 0.1825(2) 0.18705(13) 0.0594(18) Uani 1 8 d .
C16 C 0.16453(12) 0.1871(3) 0.13675(14) 0.0601(17) Uani 1 8 d .
C17 C 0.20789(11) 0.1605(3) 0.15400(15) 0.0632(17) Uani 1 8 d .
C18 C 0.22284(11) 0.1294(3) 0.22156(15) 0.0659(17) Uani 1 8 d .
C19 C 0.19445(10) 0.1248(2) 0.27185(14) 0.0660(17) Uani 1 8 d .
C20 C 0.15109(10) 0.1513(2) 0.25460(13) 0.0625(17) Uani 1 8 d .
C21 C 0.17447(10) 0.1493(2) 0.54442(13) 0.0610(18) Uani 1 8 d .
C22 C 0.14478(10) 0.1919(2) 0.49363(13) 0.0624(18) Uani 1 8 d .
C23 C 0.12347(9) 0.1412(2) 0.43780(13) 0.0656(18) Uani 1 8 d .
C24 C 0.13186(10) 0.0480(2) 0.43275(14) 0.0668(17) Uani 1 8 d .
C25 C 0.16157(12) 0.0053(2) 0.48356(15) 0.0650(18) Uani 1 8 d .
C26 C 0.18287(11) 0.0560(2) 0.53939(14) 0.0615(18) Uani 1 8 d .
C27 C 0.24724(12) 0.1621(3) 0.65487(15) 0.0665(19) Uani 1 8 d .
C28 C 0.28114(11) 0.1549(3) 0.61429(17) 0.0679(18) Uani 1 8 d .
C29 C 0.31994(11) 0.1120(4) 0.64162(18) 0.0700(18) Uani 1 8 d .
C30 C 0.32488(13) 0.0763(4) 0.70950(19) 0.0705(17) Uani 1 8 d .
C31 C 0.29098(14) 0.0835(4) 0.75007(17) 0.0706(18) Uani 1 8 d .
C32 C 0.25217(13) 0.1264(3) 0.72276(15) 0.0681(18) Uani 1 8 d .
C33 C 0.15865(13) 0.2094(3) 0.67515(14) 0.0675(19) Uani 1 8 d .
C34 C 0.14371(16) 0.2896(3) 0.70299(15) 0.0679(19) Uani 1 8 d .
C35 C 0.11068(17) 0.2858(4) 0.74549(15) 0.0711(18) Uani 1 8 d .
C36 C 0.09258(16) 0.2019(4) 0.76011(15) 0.0735(18) Uani 1 8 d .
C37 C 0.10752(14) 0.1216(4) 0.73227(14) 0.0721(18) Uani 1 8 d .
C38 C 0.14055(13) 0.1254(3) 0.68978(14) 0.0689(19) Uani 1 8 d .
C45 C 0.2239(5) 0.4932(9) 0.5583(7) 0.055(2) Uani 1 8 d .
C46 C 0.2324(5) 0.5683(9) 0.5422(7) 0.0548(18) Uani 1 8 d .
C47 C 0.2417(5) 0.6619(9) 0.5199(7) 0.0548(17) Uani 1 8 d .
C48 C 0.2755(5) 0.7104(9) 0.5593(7) 0.054(2) Uani 1 8 d .
C49 C 0.2159(5) 0.6989(9) 0.4610(7) 0.056(2) Uani 1 8 d .
C50 C 0.3021(5) 0.6722(10) 0.6223(7) 0.064(4) Uani 1 8 d .
C51 C 0.1811(5) 0.6445(11) 0.4171(8) 0.067(4) Uani 1 8 d .
C52 C 0.0382(4) 0.3384(9) 0.3498(7) 0.052(2) Uani 1 8 d .
C53 C 0.0259(4) 0.3814(9) 0.3951(7) 0.0526(17) Uani 1 8 d .
C54 C 0.0123(4) 0.4409(9) 0.4495(7) 0.0524(16) Uani 1 8 d .
C55 C 0.0250(4) 0.4214(9) 0.5213(6) 0.0523(19) Uani 1 8 d .
C56 C 0.0513(6) 0.3365(11) 0.5429(8) 0.073(4) Uani 1 8 d .
C57 C -0.0123(4) 0.5195(9) 0.4276(6) 0.053(2) Uani 1 8 d .
C58 C -0.0253(6) 0.5397(12) 0.3516(7) 0.071(4) Uani 1 8 d .
H4 H 0.04713 0.20276 0.02014 0.0863 Uiso 1 8 calc R
H5 H 0.05361 0.29346 -0.07869 0.0913 Uiso 1 8 calc R
H7 H 0.12171 0.48277 0.04659 0.0936 Uiso 1 8 calc R
H8 H 0.11523 0.39203 0.14538 0.0884 Uiso 1 8 calc R
H10 H 0.10311 0.0609 0.08563 0.0859 Uiso 1 8 calc R
H11 H 0.06892 -0.07901 0.05362 0.0898 Uiso 1 8 calc R
H13 H -0.03457 -0.0036 0.14989 0.0917 Uiso 1 8 calc R
H14 H -0.00039 0.13631 0.1819 0.0873 Uiso 1 8 calc R
H16 H 0.15431 0.20837 0.09058 0.0721 Uiso 1 8 calc R
H17 H 0.22731 0.1637 0.11963 0.0758 Uiso 1 8 calc R
H19 H 0.20467 0.10345 0.31801 0.0791 Uiso 1 8 calc R
H20 H 0.13168 0.14817 0.28897 0.0749 Uiso 1 8 calc R
H22 H 0.13905 0.25566 0.49707 0.0749 Uiso 1 8 calc R
H23 H 0.10316 0.17035 0.40309 0.0787 Uiso 1 8 calc R
H25 H 0.16731 -0.0584 0.48012 0.0780 Uiso 1 8 calc R
H26 H 0.20317 0.02692 0.57411 0.0737 Uiso 1 8 calc R
H28 H 0.27777 0.17929 0.56789 0.0815 Uiso 1 8 calc R
H29 H 0.3431 0.10713 0.61388 0.0840 Uiso 1 8 calc R
H31 H 0.29435 0.05911 0.79648 0.0847 Uiso 1 8 calc R
H32 H 0.229 0.13129 0.75049 0.0818 Uiso 1 8 calc R
H34 H 0.15608 0.34699 0.69298 0.0815 Uiso 1 8 calc R
H35 H 0.10047 0.34068 0.76453 0.0853 Uiso 1 8 calc R
H37 H 0.09515 0.06424 0.74228 0.0865 Uiso 1 8 calc R
H38 H 0.15075 0.07054 0.67074 0.0827 Uiso 1 8 calc R
H50A H 0.29263 0.6093 0.63011 0.0764 Uiso 1 8 calc R
H50B H 0.33294 0.67193 0.61525 0.0764 Uiso 1 8 calc R
H50C H 0.29844 0.70997 0.66339 0.0764 Uiso 1 8 calc R
H51A H 0.17907 0.58354 0.43785 0.0806 Uiso 1 8 calc R
H51B H 0.15302 0.67616 0.41542 0.0806 Uiso 1 8 calc R
H51C H 0.18862 0.63836 0.36919 0.0806 Uiso 1 8 calc R
H56A H 0.05724 0.33352 0.59443 0.0872 Uiso 1 8 calc R
H56B H 0.03478 0.28202 0.52506 0.0872 Uiso 1 8 calc R
H56C H 0.07897 0.33879 0.52331 0.0872 Uiso 1 8 calc R
H58A H -0.01389 0.49181 0.32321 0.0857 Uiso 1 8 calc R
H58B H -0.05727 0.54123 0.3413 0.0857 Uiso 1 8 calc R
H58C H -0.0134 0.59932 0.34025 0.0857 Uiso 1 8 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P59 Au1 C52 174.9(4) yes . .
P60 Au2 C45 178.4(4) yes . .
Au1 P59 C3 116.3(2) yes . .
Au1 P59 C9 115.1(2) yes . .
Au1 P59 C15 111.45(16) yes . .
C3 P59 C9 107.4(2) yes . .
C3 P59 C15 103.0(2) yes . .
C9 P59 C15 101.9(2) yes . .
Au2 P60 C21 113.55(19) yes . .
Au2 P60 C27 112.2(2) yes . .
Au2 P60 C33 114.4(2) yes . .
C21 P60 C27 106.1(2) yes . .
C21 P60 C33 101.4(2) yes . .
C27 P60 C33 108.3(2) yes . .
P59 C3 C4 120.6(3) yes . .
P59 C3 C8 119.1(2) yes . .
C4 C3 C8 120.0(3) yes . .
C3 C4 C5 120.0(4) yes . .
C4 C5 C6 120.0(3) yes . .
F42 C6 C5 120.8(5) yes . .
F42 C6 C7 119.2(6) yes . .
C5 C6 C7 120.0(4) yes . .
C6 C7 C8 120.0(4) yes . .
C3 C8 C7 120.0(3) yes . .
P59 C9 C10 122.0(3) yes . .
P59 C9 C14 117.9(3) yes . .
C10 C9 C14 120.0(4) yes . .
C9 C10 C11 120.0(4) yes . .
C10 C11 C12 120.0(4) yes . .
F43 C12 C11 120.0(6) yes . .
F43 C12 C13 120.0(6) yes . .
C11 C12 C13 120.0(4) yes . .
C12 C13 C14 120.0(4) yes . .
C9 C14 C13 120.0(4) yes . .
P59 C15 C16 121.2(2) yes . .
P59 C15 C20 118.7(3) yes . .
C16 C15 C20 120.1(3) yes . .
C15 C16 C17 120.0(3) yes . .
C16 C17 C18 120.0(3) yes . .
F41 C18 C17 121.6(5) yes . .
F41 C18 C19 118.3(5) yes . .
C17 C18 C19 120.0(3) yes . .
C18 C19 C20 120.0(3) yes . .
C15 C20 C19 120.0(3) yes . .
P60 C21 C22 116.2(3) yes . .
P60 C21 C26 123.7(2) yes . .
C22 C21 C26 120.0(3) yes . .
C21 C22 C23 120.0(3) yes . .
C22 C23 C24 120.0(2) yes . .
F44 C24 C23 121.9(5) yes . .
F44 C24 C25 118.1(5) yes . .
C23 C24 C25 120.0(2) yes . .
C24 C25 C26 120.0(3) yes . .
C21 C26 C25 120.0(3) yes . .
P60 C27 C28 117.6(3) yes . .
P60 C27 C32 122.4(3) yes . .
C28 C27 C32 120.0(3) yes . .
C27 C28 C29 120.0(3) yes . .
C28 C29 C30 120.0(3) yes . .
F39 C30 C29 121.1(5) yes . .
F39 C30 C31 118.9(5) yes . .
C29 C30 C31 120.0(4) yes . .
C30 C31 C32 120.0(3) yes . .
C27 C32 C31 120.0(4) yes . .
P60 C33 C34 117.6(3) yes . .
P60 C33 C38 122.2(3) yes . .
C34 C33 C38 120.0(4) yes . .
C33 C34 C35 120.0(4) yes . .
C34 C35 C36 120.0(5) yes . .
F40 C36 C35 120.1(7) yes . .
F40 C36 C37 119.9(7) yes . .
C35 C36 C37 120.0(4) yes . .
C36 C37 C38 120.0(5) yes . .
C33 C38 C37 120.0(4) yes . .
Au2 C45 C46 178.5(13) yes . .
C45 C46 C47 177.7(14) yes . .
C46 C47 C48 118.2(11) yes . .
C46 C47 C49 118.8(12) yes . .
C48 C47 C49 123.0(12) yes . .
C47 C48 C49 118.7(12) yes . 7_566
C47 C48 C50 123.1(12) yes . .
C49 C48 C50 118.2(12) yes 7_566 .
C47 C49 C48 118.3(12) yes . 7_566
C47 C49 C51 122.4(12) yes . .
C48 C49 C51 119.2(12) yes 7_566 .
Au1 C52 C53 171.1(12) yes . .
C52 C53 C54 175.7(15) yes . .
C53 C54 C55 120.5(12) yes . .
C53 C54 C57 117.9(11) yes . .
C55 C54 C57 121.6(12) yes . .
C54 C55 C56 120.2(12) yes . .
C54 C55 C57 119.5(12) yes . 3_566
C56 C55 C57 120.3(11) yes . 3_566
C54 C57 C55 119.0(11) yes . 3_566
C54 C57 C58 121.1(12) yes . .
C55 C57 C58 120.0(12) yes 3_566 .
C3 C4 H4 120.012 no . .
C5 C4 H4 120.000 no . .
C4 C5 H5 119.987 no . .
C6 C5 H5 119.995 no . .
C6 C7 H7 120.019 no . .
C8 C7 H7 120.002 no . .
C3 C8 H8 119.981 no . .
C7 C8 H8 119.990 no . .
C9 C10 H10 120.007 no . .
C11 C10 H10 120.003 no . .
C10 C11 H11 119.996 no . .
C12 C11 H11 119.996 no . .
C12 C13 H13 120.013 no . .
C14 C13 H13 120.007 no . .
C9 C14 H14 119.993 no . .
C13 C14 H14 119.987 no . .
C15 C16 H16 120.028 no . .
C17 C16 H16 119.998 no . .
C16 C17 H17 120.015 no . .
C18 C17 H17 119.993 no . .
C18 C19 H19 120.002 no . .
C20 C19 H19 120.006 no . .
C15 C20 H20 120.020 no . .
C19 C20 H20 120.008 no . .
C21 C22 H22 120.003 no . .
C23 C22 H22 120.002 no . .
C22 C23 H23 119.998 no . .
C24 C23 H23 119.994 no . .
C24 C25 H25 119.998 no . .
C26 C25 H25 119.997 no . .
C21 C26 H26 120.002 no . .
C25 C26 H26 120.004 no . .
C27 C28 H28 119.991 no . .
C29 C28 H28 120.025 no . .
C28 C29 H29 119.966 no . .
C30 C29 H29 119.992 no . .
C30 C31 H31 119.986 no . .
C32 C31 H31 120.005 no . .
C27 C32 H32 119.991 no . .
C31 C32 H32 120.002 no . .
C33 C34 H34 119.995 no . .
C35 C34 H34 120.000 no . .
C34 C35 H35 120.013 no . .
C36 C35 H35 119.998 no . .
C36 C37 H37 119.994 no . .
C38 C37 H37 120.011 no . .
C33 C38 H38 120.011 no . .
C37 C38 H38 119.988 no . .
C48 C50 H50A 109.464 no . .
C48 C50 H50B 109.473 no . .
C48 C50 H50C 109.467 no . .
H50A C50 H50B 109.487 no . .
H50A C50 H50C 109.467 no . .
H50B C50 H50C 109.470 no . .
C49 C51 H51A 109.467 no . .
C49 C51 H51B 109.475 no . .
C49 C51 H51C 109.453 no . .
H51A C51 H51B 109.474 no . .
H51A C51 H51C 109.473 no . .
H51B C51 H51C 109.484 no . .
C55 C56 H56A 109.473 no . .
C55 C56 H56B 109.462 no . .
C55 C56 H56C 109.469 no . .
H56A C56 H56B 109.471 no . .
H56A C56 H56C 109.472 no . .
H56B C56 H56C 109.481 no . .
C57 C58 H58A 109.470 no . .
C57 C58 H58B 109.475 no . .
C57 C58 H58C 109.458 no . .
H58A C58 H58B 109.469 no . .
H58A C58 H58C 109.473 no . .
H58B C58 H58C 109.482 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Au1 P59 2.276(3) yes .
Au1 C52 2.013(13) yes .
Au2 P60 2.259(4) yes .
Au2 C45 1.985(13) yes .
P59 C3 1.782(5) yes .
P59 C9 1.778(5) yes .
P59 C15 1.790(5) yes .
P60 C21 1.794(4) yes .
P60 C27 1.806(5) yes .
P60 C33 1.771(5) yes .
F39 C30 1.328(10) yes .
F40 C36 1.357(12) yes .
F41 C18 1.348(9) yes .
F42 C6 1.348(11) yes .
F43 C12 1.349(11) yes .
F44 C24 1.336(9) yes .
C3 C4 1.390(4) yes .
C3 C8 1.390(6) yes .
C4 C5 1.390(5) yes .
C5 C6 1.390(7) yes .
C6 C7 1.390(5) yes .
C7 C8 1.390(5) yes .
C9 C10 1.390(5) yes .
C9 C14 1.390(5) yes .
C10 C11 1.390(6) yes .
C11 C12 1.390(7) yes .
C12 C13 1.390(7) yes .
C13 C14 1.390(7) yes .
C15 C16 1.389(5) yes .
C15 C20 1.390(4) yes .
C16 C17 1.390(5) yes .
C17 C18 1.390(4) yes .
C18 C19 1.390(5) yes .
C19 C20 1.390(4) yes .
C21 C22 1.390(4) yes .
C21 C26 1.390(5) yes .
C22 C23 1.390(4) yes .
C23 C24 1.390(4) yes .
C24 C25 1.390(4) yes .
C25 C26 1.390(4) yes .
C27 C28 1.390(5) yes .
C27 C32 1.390(4) yes .
C28 C29 1.390(5) yes .
C29 C30 1.390(5) yes .
C30 C31 1.390(6) yes .
C31 C32 1.390(6) yes .
C33 C34 1.390(6) yes .
C33 C38 1.390(6) yes .
C34 C35 1.390(7) yes .
C35 C36 1.390(8) yes .
C36 C37 1.390(8) yes .
C37 C38 1.390(5) yes .
C45 C46 1.176(19) yes .
C46 C47 1.469(19) yes .
C47 C48 1.396(19) yes .
C47 C49 1.398(18) yes .
C48 C49 1.414(19) yes 7_566
C48 C50 1.474(19) yes .
C49 C51 1.50(2) yes .
C52 C53 1.174(19) yes .
C53 C54 1.461(19) yes .
C54 C55 1.408(17) yes .
C54 C57 1.407(19) yes .
C55 C56 1.51(2) yes .
C55 C57 1.398(19) yes 3_566
C57 C58 1.487(18) yes .
C4 H4 0.950 no .
C5 H5 0.950 no .
C7 H7 0.950 no .
C8 H8 0.950 no .
C10 H10 0.950 no .
C11 H11 0.950 no .
C13 H13 0.950 no .
C14 H14 0.950 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C19 H19 0.950 no .
C20 H20 0.950 no .
C22 H22 0.950 no .
C23 H23 0.950 no .
C25 H25 0.950 no .
C26 H26 0.950 no .
C28 H28 0.950 no .
C29 H29 0.950 no .
C31 H31 0.950 no .
C32 H32 0.950 no .
C34 H34 0.950 no .
C35 H35 0.950 no .
C37 H37 0.950 no .
C38 H38 0.950 no .
C50 H50A 0.980 no .
C50 H50B 0.980 no .
C50 H50C 0.980 no .
C51 H51A 0.980 no .
C51 H51B 0.980 no .
C51 H51C 0.980 no .
C56 H56A 0.980 no .
C56 H56B 0.980 no .
C56 H56C 0.980 no .
C58 H58A 0.980 no .
C58 H58B 0.980 no .
C58 H58C 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Au1 C14 3.540(4) no .
Au1 C20 3.533(3) no .
Au2 C22 3.557(3) no .
Au2 C34 3.456(4) no .
C3 C6 2.780(5) no .
C3 C10 3.521(6) no .
C3 C16 3.009(5) no .
C4 C7 2.780(6) no .
C4 C9 3.063(5) no .
C4 C10 3.391(6) no .
C5 C8 2.780(5) no .
C8 C15 3.320(5) no .
C8 C16 3.323(6) no .
C9 C12 2.780(6) no .
C9 C16 3.570(5) no .
C9 C20 3.534(4) no .
C10 C13 2.780(6) no .
C10 C15 3.067(5) no .
C10 C16 3.425(6) no .
C11 C14 2.780(6) no .
C15 C18 2.779(5) no .
C16 C19 2.780(4) no .
C17 C20 2.780(4) no .
C21 C24 2.780(4) no .
C21 C28 3.385(4) no .
C21 C38 3.125(4) no .
C22 C25 2.780(4) no .
C22 C33 3.455(4) no .
C23 C26 2.780(4) no .
C26 C27 3.169(4) no .
C26 C28 3.488(5) no .
C26 C33 3.584(5) no .
C26 C38 3.472(5) no .
C27 C30 2.780(6) no .
C27 C38 3.492(6) no .
C28 C31 2.780(5) no .
C29 C32 2.779(5) no .
C32 C33 3.150(6) no .
C32 C38 3.420(6) no .
C33 C36 2.780(6) no .
C34 C37 2.780(7) no .
C35 C38 2.780(7) no .
C45 C48 3.542(19) no .
C45 C49 3.521(19) no .
C45 C51 3.60(2) no .
C46 C50 2.90(2) no .
C46 C51 2.909(19) no .
C47 C47 2.748(19) no 7_566
C48 C48 2.829(18) no 7_566
C49 C49 2.836(19) no 7_566
C50 C51 2.84(2) no 7_566
C52 C55 3.576(18) no .
C52 C57 3.501(19) no .
C52 C58 3.53(2) no .
C53 C56 2.91(2) no .
C53 C58 2.86(2) no .
C54 C54 2.772(19) no 3_566
C55 C55 2.821(18) no 3_566
C56 C58 2.90(2) no 3_566
C57 C57 2.832(17) no 3_566
Au1 Au1 3.3622(9) no 2_555
Au1 C52 3.451(12) no 2_555
Au2 F41 3.341(9) no 7_556
F39 C8 3.474(10) no 7_556
F40 F43 3.128(16) no 3_556
F40 F44 3.485(14) no 4_555
F40 C5 3.551(10) no 1_556
F41 Au2 3.341(9) no 7_556
F41 C30 3.357(11) no 4_554
F41 C31 2.898(12) no 4_554
F41 C32 3.448(12) no 4_554
F41 C34 3.239(10) no 7_556
F42 C51 3.069(19) no 4_564
F42 C53 3.198(17) no 4_564
F42 C54 3.070(17) no 4_564
F42 C55 3.589(17) no 4_564
F42 C57 3.294(17) no 4_564
F43 F40 3.128(16) no 3_556
F43 C4 3.083(11) no 3_555
F43 C5 3.255(11) no 3_555
F43 C56 3.544(19) no 4_554
F44 F40 3.485(14) no 4_554
F44 C13 3.250(10) no 2_555
F44 C20 3.599(10) no .
F44 C37 3.292(10) no 4_554
C3 C53 3.595(14) no 2_555
C4 F43 3.083(11) no 3_555
C4 C54 3.580(14) no 2_555
C5 F40 3.551(10) no 1_554
C5 F43 3.255(11) no 3_555
C5 C54 3.597(14) no 2_555
C5 C55 3.258(14) no 2_555
C5 C57 3.444(14) no 4_564
C6 C51 3.266(17) no 4_564
C6 C54 3.323(14) no 4_564
C6 C55 3.527(14) no 2_555
C6 C55 3.483(14) no 4_564
C6 C57 3.346(14) no 4_564
C7 C55 3.346(14) no 4_564
C7 C57 3.342(15) no 2_555
C8 F39 3.474(10) no 7_556
C8 C57 3.508(14) no 2_555
C10 C37 3.599(6) no 4_554
C10 C38 3.541(6) no 4_554
C11 C37 3.390(5) no 4_554
C11 C38 3.416(5) no 4_554
C13 F44 3.250(10) no 2_555
C17 C48 3.496(15) no 4_564
C17 C49 3.482(15) no 6_545
C20 F44 3.599(10) no .
C25 C46 3.543(15) no 7_556
C25 C50 3.562(15) no 7_556
C30 F41 3.357(11) no 4_555
C31 F41 2.898(12) no 4_555
C32 F41 3.448(12) no 4_555
C34 F41 3.239(10) no 7_556
C37 F44 3.292(10) no 4_555
C37 C10 3.599(6) no 4_555
C37 C11 3.390(5) no 4_555
C38 C10 3.541(6) no 4_555
C38 C11 3.416(5) no 4_555
C46 C25 3.543(15) no 7_556
C48 C17 3.496(15) no 4_565
C49 C17 3.482(15) no 6_555
C50 C25 3.562(15) no 7_556
C51 F42 3.069(19) no 4_565
C51 C6 3.266(17) no 4_565
C52 Au1 3.451(12) no 2_555
C53 F42 3.198(17) no 4_565
C53 C3 3.595(14) no 2_555
C54 F42 3.070(17) no 4_565
C54 C4 3.580(14) no 2_555
C54 C5 3.597(14) no 2_555
C54 C6 3.323(14) no 4_565
C55 F42 3.589(17) no 4_565
C55 C5 3.258(14) no 2_555
C55 C6 3.527(14) no 2_555
C55 C6 3.483(14) no 4_565
C55 C7 3.346(14) no 4_565
C56 F43 3.544(19) no 4_555
C57 F42 3.294(17) no 4_565
C57 C5 3.444(14) no 4_565
C57 C6 3.346(14) no 4_565
C57 C7 3.342(15) no 2_555
C57 C8 3.508(14) no 2_555
Au1 H8 3.5003 no .
Au1 H14 2.9936 no .
Au1 H20 3.0425 no .
Au2 H22 3.0489 no .
Au2 H28 3.4520 no .
Au2 H34 2.8631 no .
P59 H4 2.8646 no .
P59 H8 2.8312 no .
P59 H10 2.8918 no .
P59 H14 2.7988 no .
P59 H16 2.8815 no .
P59 H20 2.8256 no .
P60 H22 2.7726 no .
P60 H26 2.9372 no .
P60 H28 2.8127 no .
P60 H32 2.9177 no .
P60 H34 2.7883 no .
P60 H38 2.8912 no .
F39 H29 2.5707 no .
F39 H31 2.5296 no .
F40 H35 2.5690 no .
F40 H37 2.5667 no .
F41 H17 2.5917 no .
F41 H19 2.5315 no .
F42 H5 2.5776 no .
F42 H7 2.5472 no .
F43 H11 2.5632 no .
F43 H13 2.5634 no .
F44 H23 2.5898 no .
F44 H25 2.5207 no .
C3 H5 3.2650 no .
C3 H7 3.2654 no .
C3 H10 3.4002 no .
C3 H16 2.5651 no .
C4 H8 3.2648 no .
C4 H10 3.3032 no .
C4 H16 3.0386 no .
C5 H7 3.2654 no .
C6 H4 3.2651 no .
C6 H8 3.2650 no .
C7 H5 3.2653 no .
C7 H16 3.5704 no .
C8 H4 3.2649 no .
C8 H16 2.8875 no .
C9 H4 2.5823 no .
C9 H11 3.2651 no .
C9 H13 3.2650 no .
C9 H20 3.5456 no .
C10 H4 2.7861 no .
C10 H14 3.2653 no .
C10 H16 3.4033 no .
C11 H13 3.2653 no .
C12 H10 3.2651 no .
C12 H14 3.2649 no .
C13 H11 3.2653 no .
C14 H4 3.3371 no .
C14 H10 3.2655 no .
C15 H8 3.2011 no .
C15 H10 2.7239 no .
C15 H17 3.2646 no .
C15 H19 3.2650 no .
C16 H8 3.3674 no .
C16 H10 2.7272 no .
C16 H20 3.2649 no .
C17 H19 3.2651 no .
C18 H16 3.2654 no .
C18 H20 3.2648 no .
C19 H17 3.2651 no .
C20 H16 3.2652 no .
C21 H23 3.2650 no .
C21 H25 3.2647 no .
C21 H28 3.1916 no .
C21 H38 2.8623 no .
C22 H26 3.2650 no .
C23 H25 3.2651 no .
C24 H22 3.2650 no .
C24 H26 3.2654 no .
C25 H23 3.2653 no .
C26 H22 3.2648 no .
C26 H28 3.4184 no .
C26 H38 2.8354 no .
C27 H26 2.7492 no .
C27 H29 3.2646 no .
C27 H31 3.2651 no .
C27 H38 3.3170 no .
C28 H26 3.0611 no .
C28 H32 3.2652 no .
C29 H31 3.2648 no .
C30 H28 3.2650 no .
C30 H32 3.2652 no .
C31 H29 3.2647 no .
C32 H26 3.3667 no .
C32 H28 3.2650 no .
C32 H38 3.2594 no .
C33 H22 3.4500 no .
C33 H32 2.6926 no .
C33 H35 3.2651 no .
C33 H37 3.2650 no .
C34 H32 3.5275 no .
C34 H38 3.2650 no .
C35 H37 3.2650 no .
C36 H34 3.2650 no .
C36 H38 3.2649 no .
C37 H35 3.2651 no .
C38 H26 3.4461 no .
C38 H32 2.8219 no .
C38 H34 3.2650 no .
C45 H50A 2.9105 no .
C45 H51A 2.8472 no .
C46 H50A 2.4088 no .
C46 H50B 3.5637 no .
C46 H50C 3.5399 no .
C46 H51A 2.4226 no .
C46 H51B 3.5741 no .
C46 H51C 3.5557 no .
C47 H50A 2.5743 no .
C47 H50B 3.1489 no .
C47 H50C 3.1340 no .
C47 H51A 2.5857 no .
C47 H51B 3.1712 no .
C47 H51C 3.1387 no .
C48 H51A 3.3131 no 7_566
C48 H51B 2.7490 no 7_566
C48 H51C 2.7489 no 7_566
C49 H50A 3.2871 no 7_566
C49 H50B 2.7115 no 7_566
C49 H50C 2.7115 no 7_566
C50 H51B 2.7570 no 7_566
C50 H51C 2.7788 no 7_566
C51 H50B 2.7668 no 7_566
C51 H50C 2.7449 no 7_566
C52 H56B 3.4719 no .
C52 H56C 3.3915 no .
C52 H58A 2.7609 no .
C53 H56B 2.8611 no .
C53 H56C 2.8304 no .
C53 H58A 2.3539 no .
C53 H58B 3.5179 no .
C53 H58C 3.5105 no .
C54 H56A 3.3231 no .
C54 H56B 2.7695 no .
C54 H56C 2.7695 no .
C54 H58A 2.5550 no .
C54 H58B 3.1372 no .
C54 H58C 3.1451 no .
C55 H58A 3.2964 no 3_566
C55 H58B 2.7402 no 3_566
C55 H58C 2.7402 no 3_566
C56 H58B 2.8319 no 3_566
C56 H58C 2.8224 no 3_566
C57 H56A 2.5562 no 3_566
C57 H56B 3.1371 no 3_566
C57 H56C 3.1485 no 3_566
C58 H56A 2.3941 no 3_566
C58 H56B 3.5508 no 3_566
C58 H56C 3.5639 no 3_566
H4 H5 2.3401 no .
H4 H10 2.8726 no .
H4 H16 3.4025 no .
H7 H8 2.3398 no .
H8 H16 3.1733 no .
H10 H11 2.3398 no .
H10 H16 2.6628 no .
H13 H14 2.3397 no .
H16 H17 2.3405 no .
H19 H20 2.3404 no .
H22 H23 2.3401 no .
H25 H26 2.3399 no .
H26 H28 3.2143 no .
H26 H38 2.6957 no .
H28 H29 2.3394 no .
H31 H32 2.3400 no .
H32 H38 2.8212 no .
H34 H35 2.3403 no .
H37 H38 2.3399 no .
H50B H51B 2.3464 no 7_566
H50B H51C 2.8693 no 7_566
H50C H51B 2.8102 no 7_566
H50C H51C 2.3462 no 7_566
H56A H58A 3.3673 no 3_566
H56A H58B 2.2020 no 3_566
H56A H58C 2.1950 no 3_566
H56B H58C 3.2479 no 3_566
H56C H58B 3.2723 no 3_566
Au1 H14 2.9799 no 2_555
Au1 H23 3.3156 no .
Au2 H7 3.5313 no 4_565
Au2 H19 3.0271 no 7_556
Au2 H28 3.0613 no 7_556
F39 H8 2.5341 no 7_556
F39 H34 3.1130 no 6_546
F39 H35 3.0451 no 6_546
F39 H51C 3.4429 no 7_556
F39 H58B 3.1925 no 8_555
F40 H5 2.7007 no 1_556
F40 H13 3.1163 no 3_556
F40 H50B 3.4596 no 6_546
F41 H31 2.7548 no 4_554
F41 H34 2.6672 no 7_556
F41 H50C 3.2797 no 4_564
F41 H51C 2.7436 no 6_545
F42 H29 3.1544 no 6_555
F42 H35 3.3866 no 1_554
F42 H51A 2.6967 no 4_564
F42 H51B 2.6277 no 4_564
F42 H51C 3.4826 no 4_564
F42 H58C 3.4786 no 4_564
F43 H4 2.3787 no 3_555
F43 H5 2.7374 no 3_555
F43 H56A 3.4715 no 4_554
F43 H56B 2.7609 no 4_554
F44 H13 2.3988 no 2_555
F44 H19 3.5755 no .
F44 H20 2.9111 no .
F44 H37 2.7571 no 4_554
F44 H50A 3.3398 no 7_556
F44 H50B 2.9772 no 7_556
C4 H56B 3.0406 no 2_555
C5 H51B 2.9857 no 4_564
C5 H56B 3.1750 no 2_555
C5 H58C 3.4514 no 4_564
C6 H51A 2.9978 no 4_564
C6 H51B 2.6519 no 4_564
C7 H51A 3.1873 no 4_564
C7 H51B 3.3195 no 4_564
C7 H56C 3.5393 no 4_564
C7 H58B 3.3377 no 2_555
C8 H58B 3.1231 no 2_555
C9 H37 3.3986 no 4_554
C10 H37 3.1870 no 4_554
C10 H38 3.0756 no 4_554
C11 H37 3.2224 no 4_554
C11 H38 3.2684 no 4_554
C12 H4 3.5006 no 3_555
C12 H37 3.4647 no 4_554
C14 H14 3.2531 no 2_555
C16 H25 3.5497 no 4_554
C17 H26 3.1257 no 4_554
C17 H50C 3.3589 no 4_564
C17 H51C 3.3025 no 6_545
C18 H50C 3.5895 no 4_564
C18 H51C 3.4366 no 6_545
C20 H23 3.3919 no .
C20 H37 3.5781 no 4_554
C21 H11 3.4449 no 4_555
C22 H11 3.2017 no 4_555
C22 H28 3.3768 no 7_556
C22 H56C 3.0583 no .
C23 H11 3.0984 no 4_555
C23 H20 2.8985 no .
C24 H10 3.5484 no 4_555
C24 H11 3.2510 no 4_555
C24 H13 3.2882 no 2_555
C24 H19 3.4477 no .
C24 H20 3.1174 no .
C24 H50A 3.5926 no 7_556
C24 H50B 3.5456 no 7_556
C25 H10 2.9959 no 4_555
C25 H11 3.4910 no 4_555
C25 H50A 3.2207 no 7_556
C25 H50B 3.2214 no 7_556
C26 H10 3.2175 no 4_555
C26 H11 3.5828 no 4_555
C29 H51A 3.2339 no 7_556
C30 H8 3.1576 no 7_556
C30 H51C 3.4740 no 7_556
C31 H8 3.3104 no 7_556
C32 H50A 3.3138 no 6_546
C32 H50C 3.1002 no 6_546
C33 H50C 3.1959 no 6_546
C34 H50C 3.1389 no 6_546
C34 H51C 3.4595 no 4_565
C34 H56A 3.2192 no .
C35 H50B 3.4130 no 6_546
C35 H50C 3.2897 no 6_546
C35 H51B 3.3855 no 4_565
C35 H51C 3.3295 no 4_565
C35 H56A 3.2075 no .
C35 H58B 3.3310 no 3_566
C36 H50B 3.1138 no 6_546
C36 H50C 3.4866 no 6_546
C37 H11 3.5236 no 4_555
C37 H50B 3.3162 no 6_546
C37 H50C 3.5380 no 6_546
C38 H10 3.4736 no 4_555
C38 H11 3.2546 no 4_555
C38 H50C 3.3982 no 6_546
C45 H7 3.1536 no 4_565
C45 H19 3.3249 no 7_556
C45 H28 3.4836 no 7_556
C45 H31 3.0675 no 6_556
C46 H7 3.5129 no 4_565
C46 H25 3.1858 no 7_556
C46 H26 3.4706 no 7_556
C46 H31 3.3096 no 6_556
C47 H17 3.2470 no 4_565
C47 H17 2.9593 no 6_555
C47 H25 3.1912 no 7_556
C48 H17 2.7180 no 4_565
C48 H17 3.4843 no 6_555
C48 H25 2.9935 no 7_556
C49 H16 3.5895 no 4_565
C49 H17 2.5431 no 6_555
C50 H17 3.3214 no 4_565
C50 H25 2.8277 no 7_556
C50 H32 2.8027 no 6_556
C51 H17 3.0181 no 6_555
C51 H35 3.5807 no 4_564
C52 H14 3.1959 no 2_555
C52 H23 3.2432 no .
C55 H5 3.3611 no 2_555
C55 H7 3.2753 no 4_565
C56 H5 3.4591 no 2_555
C56 H7 3.4110 no 4_565
C56 H22 3.1867 no .
C57 H5 3.4145 no 4_565
C57 H7 3.5218 no 2_555
C58 H5 3.5722 no 4_565
C58 H8 3.5201 no 2_555
C58 H35 3.4611 no 3_566
H4 F43 2.3787 no 3_555
H4 C12 3.5006 no 3_555
H4 H56B 2.8093 no 2_555
H5 F40 2.7007 no 1_554
H5 F43 2.7374 no 3_555
H5 C55 3.3611 no 2_555
H5 C56 3.4591 no 2_555
H5 C57 3.4145 no 4_564
H5 C58 3.5722 no 4_564
H5 H35 3.5736 no 1_554
H5 H51B 3.1197 no 4_564
H5 H56A 3.4462 no 2_555
H5 H56B 3.0495 no 2_555
H5 H58C 2.8752 no 4_564
H7 Au2 3.5313 no 4_564
H7 C45 3.1536 no 4_564
H7 C46 3.5129 no 4_564
H7 C55 3.2753 no 4_564
H7 C56 3.4110 no 4_564
H7 C57 3.5218 no 2_555
H7 H51A 3.0684 no 4_564
H7 H56A 3.5315 no 4_564
H7 H56C 2.9236 no 4_564
H7 H58B 3.2344 no 2_555
H8 F39 2.5341 no 7_556
H8 C30 3.1576 no 7_556
H8 C31 3.3104 no 7_556
H8 C58 3.5201 no 2_555
H8 H31 2.9505 no 7_556
H8 H58A 3.5760 no 2_555
H8 H58B 2.8503 no 2_555
H10 C24 3.5484 no 4_554
H10 C25 2.9959 no 4_554
H10 C26 3.2175 no 4_554
H10 C38 3.4736 no 4_554
H10 H25 3.0179 no 4_554
H10 H26 3.3802 no 4_554
H10 H37 3.5490 no 4_554
H10 H38 2.8008 no 4_554
H11 C21 3.4449 no 4_554
H11 C22 3.2017 no 4_554
H11 C23 3.0984 no 4_554
H11 C24 3.2510 no 4_554
H11 C25 3.4910 no 4_554
H11 C26 3.5828 no 4_554
H11 C37 3.5236 no 4_554
H11 C38 3.2546 no 4_554
H11 H23 3.4693 no 4_554
H11 H38 3.1466 no 4_554
H11 H56B 3.1641 no 4_554
H13 F40 3.1163 no 3_556
H13 F44 2.3988 no 2_555
H13 C24 3.2882 no 2_555
H13 H23 3.3712 no 2_555
H13 H37 3.0983 no 3_556
H14 Au1 2.9799 no 2_555
H14 C14 3.2531 no 2_555
H14 C52 3.1959 no 2_555
H14 H14 2.6063 no 2_555
H14 H23 3.4019 no 2_555
H16 C49 3.5895 no 4_564
H16 H25 3.1063 no 4_554
H17 C47 3.2470 no 4_564
H17 C47 2.9593 no 6_545
H17 C48 2.7180 no 4_564
H17 C48 3.4843 no 6_545
H17 C49 2.5431 no 6_545
H17 C50 3.3214 no 4_564
H17 C51 3.0181 no 6_545
H17 H25 3.4046 no 4_554
H17 H26 2.9767 no 4_554
H17 H50C 2.9020 no 4_564
H17 H51A 3.4358 no 6_545
H17 H51C 2.6029 no 6_545
H19 Au2 3.0271 no 7_556
H19 F44 3.5755 no .
H19 C24 3.4477 no .
H19 C45 3.3249 no 7_556
H19 H50A 3.2541 no 7_556
H20 F44 2.9111 no .
H20 C23 2.8985 no .
H20 C24 3.1174 no .
H20 H23 2.4867 no .
H20 H37 3.3743 no 4_554
H22 C56 3.1867 no .
H22 H28 3.1492 no 7_556
H22 H29 3.0233 no 7_556
H22 H56A 3.5259 no .
H22 H56B 3.3582 no .
H22 H56C 2.3277 no .
H23 Au1 3.3156 no .
H23 C20 3.3919 no .
H23 C52 3.2432 no .
H23 H11 3.4693 no 4_555
H23 H13 3.3712 no 2_555
H23 H14 3.4019 no 2_555
H23 H20 2.4867 no .
H23 H56C 3.5155 no .
H25 C16 3.5497 no 4_555
H25 C46 3.1858 no 7_556
H25 C47 3.1912 no 7_556
H25 C48 2.9935 no 7_556
H25 C50 2.8277 no 7_556
H25 H10 3.0179 no 4_555
H25 H16 3.1063 no 4_555
H25 H17 3.4046 no 4_555
H25 H50A 2.6927 no 7_556
H25 H50B 2.4644 no 7_556
H26 C17 3.1257 no 4_555
H26 C46 3.4706 no 7_556
H26 H10 3.3802 no 4_555
H26 H17 2.9767 no 4_555
H28 Au2 3.0613 no 7_556
H28 C22 3.3768 no 7_556
H28 C45 3.4836 no 7_556
H28 H22 3.1492 no 7_556
H28 H28 3.5706 no 7_556
H29 F42 3.1544 no 6_545
H29 H22 3.0233 no 7_556
H29 H51A 2.9986 no 7_556
H31 F41 2.7548 no 4_555
H31 C45 3.0675 no 6_546
H31 C46 3.3096 no 6_546
H31 H8 2.9505 no 7_556
H31 H34 3.4441 no 6_546
H31 H50A 3.2798 no 6_546
H32 C50 2.8027 no 6_546
H32 H50A 2.4893 no 6_546
H32 H50B 3.4588 no 6_546
H32 H50C 2.2662 no 6_546
H34 F39 3.1130 no 6_556
H34 F41 2.6672 no 7_556
H34 H31 3.4441 no 6_556
H34 H50C 3.5336 no 6_546
H34 H51C 3.3960 no 4_565
H34 H56A 3.3707 no .
H34 H58B 3.4436 no 3_566
H35 F39 3.0451 no 6_556
H35 F42 3.3866 no 1_556
H35 C51 3.5807 no 4_565
H35 C58 3.4611 no 3_566
H35 H5 3.5736 no 1_556
H35 H51B 3.1272 no 4_565
H35 H51C 3.1698 no 4_565
H35 H56A 3.3518 no .
H35 H58B 2.8497 no 3_566
H35 H58C 3.2502 no 3_566
H37 F44 2.7571 no 4_555
H37 C9 3.3986 no 4_555
H37 C10 3.1870 no 4_555
H37 C11 3.2224 no 4_555
H37 C12 3.4647 no 4_555
H37 C20 3.5781 no 4_555
H37 H10 3.5490 no 4_555
H37 H13 3.0983 no 3_556
H37 H20 3.3743 no 4_555
H38 C10 3.0756 no 4_555
H38 C11 3.2684 no 4_555
H38 H10 2.8008 no 4_555
H38 H11 3.1466 no 4_555
H50A F44 3.3398 no 7_556
H50A C24 3.5926 no 7_556
H50A C25 3.2207 no 7_556
H50A C32 3.3138 no 6_556
H50A H19 3.2541 no 7_556
H50A H25 2.6927 no 7_556
H50A H31 3.2798 no 6_556
H50A H32 2.4893 no 6_556
H50B F40 3.4596 no 6_556
H50B F44 2.9772 no 7_556
H50B C24 3.5456 no 7_556
H50B C25 3.2214 no 7_556
H50B C35 3.4130 no 6_556
H50B C36 3.1138 no 6_556
H50B C37 3.3162 no 6_556
H50B H25 2.4644 no 7_556
H50B H32 3.4588 no 6_556
H50C F41 3.2797 no 4_565
H50C C17 3.3589 no 4_565
H50C C18 3.5895 no 4_565
H50C C32 3.1002 no 6_556
H50C C33 3.1959 no 6_556
H50C C34 3.1389 no 6_556
H50C C35 3.2897 no 6_556
H50C C36 3.4866 no 6_556
H50C C37 3.5380 no 6_556
H50C C38 3.3982 no 6_556
H50C H17 2.9020 no 4_565
H50C H32 2.2662 no 6_556
H50C H34 3.5336 no 6_556
H51A F42 2.6967 no 4_565
H51A C6 2.9978 no 4_565
H51A C7 3.1873 no 4_565
H51A C29 3.2339 no 7_556
H51A H7 3.0684 no 4_565
H51A H17 3.4358 no 6_555
H51A H29 2.9986 no 7_556
H51B F42 2.6277 no 4_565
H51B C5 2.9857 no 4_565
H51B C6 2.6519 no 4_565
H51B C7 3.3195 no 4_565
H51B C35 3.3855 no 4_564
H51B H5 3.1197 no 4_565
H51B H35 3.1272 no 4_564
H51C F39 3.4429 no 7_556
H51C F41 2.7436 no 6_555
H51C F42 3.4826 no 4_565
H51C C17 3.3025 no 6_555
H51C C18 3.4366 no 6_555
H51C C30 3.4740 no 7_556
H51C C34 3.4595 no 4_564
H51C C35 3.3295 no 4_564
H51C H17 2.6029 no 6_555
H51C H34 3.3960 no 4_564
H51C H35 3.1698 no 4_564
H56A F43 3.4715 no 4_555
H56A C34 3.2192 no .
H56A C35 3.2075 no .
H56A H5 3.4462 no 2_555
H56A H7 3.5315 no 4_565
H56A H22 3.5259 no .
H56A H34 3.3707 no .
H56A H35 3.3518 no .
H56B F43 2.7609 no 4_555
H56B C4 3.0406 no 2_555
H56B C5 3.1750 no 2_555
H56B H4 2.8093 no 2_555
H56B H5 3.0495 no 2_555
H56B H11 3.1641 no 4_555
H56B H22 3.3582 no .
H56C C7 3.5393 no 4_565
H56C C22 3.0583 no .
H56C H7 2.9236 no 4_565
H56C H22 2.3277 no .
H56C H23 3.5155 no .
H58A H8 3.5760 no 2_555
H58A H58A 3.0428 no 2_555
H58B F39 3.1925 no 8_454
H58B C7 3.3377 no 2_555
H58B C8 3.1231 no 2_555
H58B C35 3.3310 no 3_566
H58B H7 3.2344 no 2_555
H58B H8 2.8503 no 2_555
H58B H34 3.4436 no 3_566
H58B H35 2.8497 no 3_566
H58C F42 3.4786 no 4_565
H58C C5 3.4514 no 4_565
H58C H5 2.8752 no 4_565
H58C H35 3.2502 no 3_566
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_publ_flag
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Au1 P59 C3 C4 -129.7(3) no . .
Au1 P59 C3 C8 55.7(4) no . .
Au1 P59 C9 C10 -155.81(18) no . .
Au1 P59 C9 C14 20.7(3) no . .
Au1 P59 C15 C16 -146.4(2) no . .
Au1 P59 C15 C20 33.4(3) no . .
C3 P59 C9 C10 72.9(3) no . .
C3 P59 C9 C14 -110.6(3) no . .
C9 P59 C3 C4 0.9(4) no . .
C9 P59 C3 C8 -173.7(3) no . .
C3 P59 C15 C16 -21.0(3) no . .
C3 P59 C15 C20 158.8(2) no . .
C15 P59 C3 C4 108.0(3) no . .
C15 P59 C3 C8 -66.5(3) no . .
C9 P59 C15 C16 90.3(3) no . .
C9 P59 C15 C20 -89.9(3) no . .
C15 P59 C9 C10 -35.0(3) no . .
C15 P59 C9 C14 141.5(2) no . .
Au2 P60 C21 C22 -36.4(3) no . .
Au2 P60 C21 C26 146.7(2) no . .
Au2 P60 C27 C28 -58.4(3) no . .
Au2 P60 C27 C32 120.8(3) no . .
Au2 P60 C33 C34 -7.9(3) no . .
Au2 P60 C33 C38 167.54(19) no . .
C21 P60 C27 C28 66.1(4) no . .
C21 P60 C27 C32 -114.6(3) no . .
C27 P60 C21 C22 -160.2(2) no . .
C27 P60 C21 C26 23.0(4) no . .
C21 P60 C33 C34 -130.6(2) no . .
C21 P60 C33 C38 44.9(3) no . .
C33 P60 C21 C22 86.8(3) no . .
C33 P60 C21 C26 -90.0(3) no . .
C27 P60 C33 C34 118.1(3) no . .
C27 P60 C33 C38 -66.5(3) no . .
C33 P60 C27 C28 174.3(3) no . .
C33 P60 C27 C32 -6.4(4) no . .
P59 C3 C4 C5 -174.5(3) no . .
P59 C3 C8 C7 174.6(3) no . .
C4 C3 C8 C7 -0.0(6) no . .
C8 C3 C4 C5 0.0(6) no . .
C3 C4 C5 C6 -0.1(7) no . .
C4 C5 C6 F42 179.9(4) no . .
C4 C5 C6 C7 0.0(7) no . .
F42 C6 C7 C8 -179.8(6) no . .
C5 C6 C7 C8 -0.0(8) no . .
C6 C7 C8 C3 0.0(7) no . .
P59 C9 C10 C11 176.4(2) no . .
P59 C9 C14 C13 -176.6(2) no . .
C10 C9 C14 C13 0.0(4) no . .
C14 C9 C10 C11 -0.0(4) no . .
C9 C10 C11 C12 -0.0(5) no . .
C10 C11 C12 F43 -179.7(3) no . .
C10 C11 C12 C13 -0.0(5) no . .
F43 C12 C13 C14 179.7(6) no . .
C11 C12 C13 C14 0.0(5) no . .
C12 C13 C14 C9 -0.0(5) no . .
P59 C15 C16 C17 179.8(3) no . .
P59 C15 C20 C19 -179.8(2) no . .
C16 C15 C20 C19 0.0(5) no . .
C20 C15 C16 C17 -0.0(5) no . .
C15 C16 C17 C18 0.0(6) no . .
C16 C17 C18 F41 -176.5(4) no . .
C16 C17 C18 C19 0.0(6) no . .
F41 C18 C19 C20 176.6(6) no . .
C17 C18 C19 C20 -0.0(6) no . .
C18 C19 C20 C15 0.0(5) no . .
P60 C21 C22 C23 -177.0(2) no . .
P60 C21 C26 C25 176.7(2) no . .
C22 C21 C26 C25 -0.0(5) no . .
C26 C21 C22 C23 0.0(4) no . .
C21 C22 C23 C24 -0.0(4) no . .
C22 C23 C24 F44 -178.9(3) no . .
C22 C23 C24 C25 0.0(4) no . .
F44 C24 C25 C26 179.0(5) no . .
C23 C24 C25 C26 0.0(5) no . .
C24 C25 C26 C21 -0.0(5) no . .
P60 C27 C28 C29 179.3(3) no . .
P60 C27 C32 C31 -179.2(3) no . .
C28 C27 C32 C31 -0.0(6) no . .
C32 C27 C28 C29 -0.0(6) no . .
C27 C28 C29 C30 0.0(7) no . .
C28 C29 C30 F39 178.4(4) no . .
C28 C29 C30 C31 -0.0(7) no . .
F39 C30 C31 C32 -178.4(6) no . .
C29 C30 C31 C32 -0.0(7) no . .
C30 C31 C32 C27 0.0(7) no . .
P60 C33 C34 C35 175.6(2) no . .
P60 C33 C38 C37 -175.4(2) no . .
C34 C33 C38 C37 -0.0(4) no . .
C38 C33 C34 C35 0.0(5) no . .
C33 C34 C35 C36 -0.0(5) no . .
C34 C35 C36 F40 178.7(3) no . .
C34 C35 C36 C37 0.0(5) no . .
F40 C36 C37 C38 -178.7(5) no . .
C35 C36 C37 C38 -0.0(5) no . .
C36 C37 C38 C33 0.0(5) no . .
C46 C47 C48 C49 -178.9(11) no . 7_566
C46 C47 C48 C50 -0(2) no . .
C46 C47 C49 C48 178.9(11) no . 7_566
C46 C47 C49 C51 -4(2) no . .
C48 C47 C49 C48 -0(2) no . 7_566
C48 C47 C49 C51 176.9(12) no . .
C49 C47 C48 C49 0(2) no . 7_566
C49 C47 C48 C50 178.6(12) no . .
C47 C48 C49 C47 -0(2) no 7_566 7_566
C47 C48 C49 C51 177.0(12) no 7_566 7_566
C50 C48 C49 C47 -178.7(12) no 7_566 7_566
C50 C48 C49 C51 -2(2) no 7_566 7_566
C53 C54 C55 C56 -2.5(18) no . .
C53 C54 C55 C57 178.6(11) no . 3_566
C53 C54 C57 C55 -178.6(11) no . 3_566
C53 C54 C57 C58 2.1(18) no . .
C55 C54 C57 C55 -1.0(19) no . 3_566
C55 C54 C57 C58 179.7(11) no . .
C57 C54 C55 C56 -180.0(11) no . .
C57 C54 C55 C57 1.0(19) no . 3_566
C54 C55 C57 C54 -1.0(19) no 3_566 3_566
C54 C55 C57 C58 179.7(11) no 3_566 3_566
C56 C55 C57 C54 -180.0(11) no 3_566 3_566
C56 C55 C57 C58 0.8(19) no 3_566 3_566
