#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:47:25 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266063 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/68/7706858.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_7706858
loop_
_publ_author_name
'Hu, Lei'
'Mahaut, Damien'
'Tumanov, Nikolay'
'Wouters, Johan'
'Collard, Laurent'
'Robiette, Raphaël'
'Berionni, Guillaume'
_publ_section_title
;
 Sterically hindered ortho-substituted phosphatriptycenes as
 configurationally stable P-chirogenic triarylphosphines.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4772
_journal_page_last               4777
_journal_paper_doi               10.1039/d1dt00816a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '2(C20 H12 Au Cl F3 P), C7 H8'
_chemical_formula_sum            'C47 H32 Au2 Cl2 F6 P2'
_chemical_formula_weight         1237.50
_chemical_name_common
;
chloro(1-trifluoromethyl-9--phosphotriptycene)gold(I) 
toluene hemi-solvate
;
_chemical_name_systematic
;
chloro(1-trifluoromethyl-9--phosphotriptycene)gold(I) 
toluene hemi-solvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-08 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.9329(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.81554(13)
_cell_length_b                   17.38646(13)
_cell_length_c                   16.11733(12)
_cell_measurement_reflns_used    20062
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.0660
_cell_measurement_theta_min      3.7120
_cell_volume                     4151.11(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.1856
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur, Ruby, Gemini Ultra
;
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28416
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.147
_diffrn_reflns_theta_max         67.146
_diffrn_reflns_theta_min         3.740
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    15.540
_exptl_absorpt_correction_T_max  0.234
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.117
_refine_diff_density_min         -1.910
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         7376
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0267P)²+10.5124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7267
_reflns_number_total             7376
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00816a2.cif
_cod_data_source_block           nt0800_LHG195A
_cod_depositor_comments
'Adding full bibliography for 7706848--7706861.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706858
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.090
_shelx_estimated_absorpt_t_max   0.166
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.41348(2) 0.40598(2) 0.18946(2) 0.02805(6) Uani 1 1 d . . . . .
Cl1 Cl 0.42833(9) 0.30771(7) 0.09665(8) 0.0410(3) Uani 1 1 d . . . . .
P1 P 0.39868(7) 0.50528(6) 0.27477(6) 0.0247(2) Uani 1 1 d . . . . .
F1 F 0.4779(2) 0.35164(18) 0.36363(18) 0.0455(7) Uani 1 1 d . . . . .
F2 F 0.4145(4) 0.30643(19) 0.4706(2) 0.0758(13) Uani 1 1 d . . . . .
F3 F 0.3347(2) 0.33332(18) 0.3615(2) 0.0503(8) Uani 1 1 d . . . . .
C1 C 0.4039(4) 0.3575(3) 0.4100(3) 0.0401(11) Uani 1 1 d . . . . .
C2 C 0.3893(3) 0.4369(3) 0.4415(3) 0.0284(9) Uani 1 1 d . . . . .
C3 C 0.3766(3) 0.4474(3) 0.5268(3) 0.0330(10) Uani 1 1 d . . . . .
H3 H 0.376292 0.403986 0.562582 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3646(3) 0.5196(3) 0.5593(3) 0.0339(10) Uani 1 1 d . . . . .
H4 H 0.356101 0.525902 0.617240 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3649(3) 0.5831(3) 0.5080(3) 0.0311(10) Uani 1 1 d . . . . .
H5 H 0.357706 0.633173 0.530535 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3756(3) 0.5737(3) 0.4234(3) 0.0267(9) Uani 1 1 d . . . . .
C7 C 0.3876(3) 0.5009(3) 0.3888(3) 0.0248(8) Uani 1 1 d . . . . .
C8 C 0.4858(3) 0.5778(2) 0.2730(3) 0.0260(9) Uani 1 1 d . . . . .
C9 C 0.5672(3) 0.5717(3) 0.2315(3) 0.0284(9) Uani 1 1 d . . . . .
H9 H 0.579222 0.527914 0.198119 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6307(3) 0.6302(3) 0.2393(3) 0.0318(10) Uani 1 1 d . . . . .
H10 H 0.686761 0.626511 0.211772 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6115(3) 0.6946(3) 0.2879(3) 0.0302(9) Uani 1 1 d . . . . .
H11 H 0.655378 0.734203 0.293852 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5294(3) 0.7017(3) 0.3275(3) 0.0291(9) Uani 1 1 d . . . . .
H12 H 0.516501 0.746258 0.359322 0.035 Uiso 1 1 calc R U . . .
C13 C 0.4661(3) 0.6428(3) 0.3202(3) 0.0283(9) Uani 1 1 d . . . . .
C14 C 0.3759(3) 0.6430(3) 0.3648(3) 0.0287(9) Uani 1 1 d . . . . .
H14 H 0.368072 0.691917 0.396585 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2983(3) 0.6319(3) 0.3026(3) 0.0275(9) Uani 1 1 d . . . . .
C16 C 0.2251(3) 0.6811(3) 0.2943(3) 0.0318(10) Uani 1 1 d . . . . .
H16 H 0.221839 0.726115 0.327432 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1562(3) 0.6641(3) 0.2368(3) 0.0358(11) Uani 1 1 d . . . . .
H17 H 0.105642 0.697487 0.231431 0.043 Uiso 1 1 calc R U . . .
C18 C 0.1612(3) 0.5987(3) 0.1875(3) 0.0373(11) Uani 1 1 d . . . . .
H18 H 0.114638 0.587984 0.147977 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2340(3) 0.5491(3) 0.1957(3) 0.0338(10) Uani 1 1 d . . . . .
H19 H 0.237619 0.504325 0.162113 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3015(3) 0.5656(3) 0.2537(3) 0.0268(9) Uani 1 1 d . . . . .
Au2 Au 0.91163(2) 0.54700(2) 0.19837(2) 0.02908(6) Uani 1 1 d . . . . .
Cl2 Cl 0.93546(9) 0.63605(7) 0.09664(8) 0.0437(3) Uani 1 1 d . . . . .
P2 P 0.89421(7) 0.45767(6) 0.29476(6) 0.0243(2) Uani 1 1 d . . . . .
F4 F 0.95124(19) 0.63576(16) 0.36217(18) 0.0401(6) Uani 1 1 d . . . . .
F5 F 0.8641(3) 0.68182(16) 0.45475(19) 0.0524(8) Uani 1 1 d . . . . .
F6 F 0.80697(18) 0.62547(16) 0.34751(17) 0.0386(6) Uani 1 1 d . . . . .
C21 C 0.8749(3) 0.6218(3) 0.4037(3) 0.0337(10) Uani 1 1 d . . . . .
C22 C 0.8766(3) 0.5468(2) 0.4488(3) 0.0264(9) Uani 1 1 d . . . . .
C23 C 0.8681(3) 0.5474(3) 0.5349(3) 0.0287(9) Uani 1 1 d . . . . .
H23 H 0.863564 0.594962 0.563469 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8661(3) 0.4790(3) 0.5787(3) 0.0300(9) Uani 1 1 d . . . . .
H24 H 0.861331 0.479913 0.637446 0.036 Uiso 1 1 calc R U . . .
C25 C 0.8711(3) 0.4097(3) 0.5378(3) 0.0273(9) Uani 1 1 d . . . . .
H25 H 0.869878 0.362994 0.568368 0.033 Uiso 1 1 calc R U . . .
C26 C 0.8778(3) 0.4077(2) 0.4522(3) 0.0248(8) Uani 1 1 d . . . . .
C27 C 0.8825(3) 0.4762(3) 0.4067(3) 0.0248(8) Uani 1 1 d . . . . .
C28 C 0.9840(3) 0.3868(2) 0.3026(3) 0.0259(9) Uani 1 1 d . . . . .
C29 C 1.0640(3) 0.3898(3) 0.2584(3) 0.0289(9) Uani 1 1 d . . . . .
H29 H 1.074214 0.429692 0.219458 0.035 Uiso 1 1 calc R U . . .
C30 C 1.1289(3) 0.3325(3) 0.2728(3) 0.0332(10) Uani 1 1 d . . . . .
H30 H 1.184262 0.333856 0.243913 0.040 Uiso 1 1 calc R U . . .
C31 C 1.1129(3) 0.2740(3) 0.3291(3) 0.0331(10) Uani 1 1 d . . . . .
H31 H 1.157521 0.235602 0.338583 0.040 Uiso 1 1 calc R U . . .
C32 C 1.0319(3) 0.2707(3) 0.3720(3) 0.0279(9) Uani 1 1 d . . . . .
H32 H 1.020927 0.230036 0.409860 0.033 Uiso 1 1 calc R U . . .
C33 C 0.9671(3) 0.3279(2) 0.3587(3) 0.0253(8) Uani 1 1 d . . . . .
C34 C 0.8784(3) 0.3318(2) 0.4051(3) 0.0258(9) Uani 1 1 d . . . . .
H34 H 0.872867 0.287373 0.444086 0.031 Uiso 1 1 calc R U . . .
C35 C 0.7996(3) 0.3331(2) 0.3428(3) 0.0256(9) Uani 1 1 d . . . . .
C36 C 0.7292(3) 0.2803(3) 0.3422(3) 0.0297(9) Uani 1 1 d . . . . .
H36 H 0.728175 0.239969 0.381978 0.036 Uiso 1 1 calc R U . . .
C37 C 0.6600(3) 0.2869(3) 0.2830(3) 0.0336(10) Uani 1 1 d . . . . .
H37 H 0.611619 0.251046 0.282798 0.040 Uiso 1 1 calc R U . . .
C38 C 0.6612(3) 0.3449(3) 0.2244(3) 0.0348(10) Uani 1 1 d . . . . .
H38 H 0.614230 0.348142 0.183741 0.042 Uiso 1 1 calc R U . . .
C39 C 0.7307(3) 0.3986(3) 0.2248(3) 0.0316(10) Uani 1 1 d . . . . .
H39 H 0.731265 0.438968 0.185113 0.038 Uiso 1 1 calc R U . . .
C40 C 0.7994(3) 0.3920(3) 0.2842(3) 0.0268(9) Uani 1 1 d . . . . .
C41A C 0.8226(9) 0.3309(8) 0.0189(8) 0.079(5) Uani 0.616(14) 1 d D . P A 1
H41A H 0.883882 0.348652 0.007276 0.119 Uiso 0.616(14) 1 calc R U P A 1
H41B H 0.804277 0.292209 -0.022174 0.119 Uiso 0.616(14) 1 calc R U P A 1
H41C H 0.821348 0.308264 0.074585 0.119 Uiso 0.616(14) 1 calc R U P A 1
C42A C 0.7596(10) 0.3968(7) 0.0147(7) 0.047(3) Uani 0.616(14) 1 d D . P A 1
C43A C 0.7947(9) 0.4706(11) 0.0159(17) 0.055(4) Uani 0.616(14) 1 d D . P A 1
H43A H 0.858173 0.478039 0.015593 0.066 Uiso 0.616(14) 1 calc R U P A 1
C44A C 0.7385(10) 0.5328(7) 0.0177(7) 0.050(3) Uani 0.616(14) 1 d D . P A 1
H44A H 0.762748 0.583297 0.020373 0.060 Uiso 0.616(14) 1 calc R U P A 1
C45A C 0.6449(9) 0.5215(7) 0.0155(8) 0.055(3) Uani 0.616(14) 1 d D . P A 1
H45A H 0.604968 0.564229 0.014853 0.066 Uiso 0.616(14) 1 calc R U P A 1
C46A C 0.6107(10) 0.4452(9) 0.014(2) 0.051(4) Uani 0.616(14) 1 d D . P A 1
H46A H 0.547363 0.436894 0.014425 0.061 Uiso 0.616(14) 1 calc R U P A 1
C47A C 0.6674(11) 0.3845(10) 0.013(2) 0.051(4) Uani 0.616(14) 1 d D . P A 1
H47A H 0.644104 0.333564 0.011523 0.061 Uiso 0.616(14) 1 calc R U P A 1
C41B C 0.9000(12) 0.3949(13) 0.0434(12) 0.077(6) Uani 0.384(14) 1 d D . P A 2
H41D H 0.935173 0.442600 0.042366 0.116 Uiso 0.384(14) 1 calc R U P A 2
H41E H 0.922085 0.359625 0.000907 0.116 Uiso 0.384(14) 1 calc R U P A 2
H41F H 0.906506 0.370790 0.098187 0.116 Uiso 0.384(14) 1 calc R U P A 2
C42B C 0.8041(12) 0.4124(11) 0.0267(11) 0.045(4) Uani 0.384(14) 1 d D . P A 2
C43B C 0.7778(16) 0.4885(11) 0.023(2) 0.044(5) Uani 0.384(14) 1 d D . P A 2
H43B H 0.822941 0.527031 0.028313 0.053 Uiso 0.384(14) 1 calc R U P A 2
C44B C 0.6909(19) 0.5110(15) 0.0105(15) 0.072(6) Uani 0.384(14) 1 d D . P A 2
H44B H 0.674504 0.563765 0.007073 0.087 Uiso 0.384(14) 1 calc R U P A 2
C45B C 0.626(2) 0.4520(19) 0.003(4) 0.079(9) Uani 0.384(14) 1 d D . P A 2
H45B H 0.564474 0.464248 -0.005924 0.095 Uiso 0.384(14) 1 calc R U P A 2
C46B C 0.6541(19) 0.3740(17) 0.010(5) 0.078(10) Uani 0.384(14) 1 d D . P A 2
H46B H 0.609332 0.334964 0.006671 0.094 Uiso 0.384(14) 1 calc R U P A 2
C47B C 0.7404(12) 0.3529(11) 0.0204(10) 0.055(5) Uani 0.384(14) 1 d D . P A 2
H47B H 0.757710 0.300302 0.023407 0.066 Uiso 0.384(14) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 177.35(4) . . ?
C8 P1 C20 99.2(2) . . ?
C8 P1 C7 96.87(19) . . ?
C20 P1 C7 97.30(19) . . ?
C8 P1 Au1 117.10(15) . . ?
C20 P1 Au1 114.90(15) . . ?
C7 P1 Au1 126.50(15) . . ?
F2 C1 F1 105.7(4) . . ?
F2 C1 F3 107.3(5) . . ?
F1 C1 F3 106.0(4) . . ?
F2 C1 C2 112.7(4) . . ?
F1 C1 C2 112.7(4) . . ?
F3 C1 C2 112.0(4) . . ?
C7 C2 C3 119.3(4) . . ?
C7 C2 C1 122.2(4) . . ?
C3 C2 C1 118.6(4) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 121.2(4) . . ?
C5 C6 C14 121.0(4) . . ?
C7 C6 C14 117.8(4) . . ?
C6 C7 C2 118.7(4) . . ?
C6 C7 P1 111.9(3) . . ?
C2 C7 P1 129.4(3) . . ?
C9 C8 C13 121.0(4) . . ?
C9 C8 P1 125.4(4) . . ?
C13 C8 P1 113.6(3) . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 119.6(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C8 119.7(4) . . ?
C12 C13 C14 123.4(4) . . ?
C8 C13 C14 116.9(4) . . ?
C15 C14 C13 110.2(4) . . ?
C15 C14 C6 107.2(4) . . ?
C13 C14 C6 107.4(3) . . ?
C15 C14 H14 110.6 . . ?
C13 C14 H14 110.6 . . ?
C6 C14 H14 110.6 . . ?
C16 C15 C20 119.3(4) . . ?
C16 C15 C14 124.4(4) . . ?
C20 C15 C14 116.3(4) . . ?
C15 C16 C17 119.7(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.2(5) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C15 121.2(4) . . ?
C19 C20 P1 124.7(4) . . ?
C15 C20 P1 114.0(3) . . ?
P2 Au2 Cl2 177.26(4) . . ?
C40 P2 C28 98.3(2) . . ?
C40 P2 C27 96.69(19) . . ?
C28 P2 C27 97.51(19) . . ?
C40 P2 Au2 118.29(15) . . ?
C28 P2 Au2 115.55(15) . . ?
C27 P2 Au2 125.30(15) . . ?
F5 C21 F6 106.4(4) . . ?
F5 C21 F4 106.0(4) . . ?
F6 C21 F4 106.4(4) . . ?
F5 C21 C22 112.5(4) . . ?
F6 C21 C22 112.1(4) . . ?
F4 C21 C22 113.0(4) . . ?
C23 C22 C27 119.6(4) . . ?
C23 C22 C21 118.4(4) . . ?
C27 C22 C21 121.9(4) . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 C34 121.3(4) . . ?
C27 C26 C34 118.4(4) . . ?
C26 C27 C22 119.0(4) . . ?
C26 C27 P2 111.7(3) . . ?
C22 C27 P2 129.2(3) . . ?
C33 C28 C29 121.5(4) . . ?
C33 C28 P2 113.9(3) . . ?
C29 C28 P2 124.5(4) . . ?
C28 C29 C30 118.4(4) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C28 C33 C32 119.6(4) . . ?
C28 C33 C34 116.8(4) . . ?
C32 C33 C34 123.6(4) . . ?
C33 C34 C26 107.2(3) . . ?
C33 C34 C35 109.6(3) . . ?
C26 C34 C35 107.7(3) . . ?
C33 C34 H34 110.8 . . ?
C26 C34 H34 110.8 . . ?
C35 C34 H34 110.8 . . ?
C36 C35 C40 119.3(4) . . ?
C36 C35 C34 124.1(4) . . ?
C40 C35 C34 116.6(4) . . ?
C35 C36 C37 119.6(4) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 120.3(4) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 118.8(5) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C39 C40 C35 121.3(4) . . ?
C39 C40 P2 124.7(4) . . ?
C35 C40 P2 114.0(3) . . ?
C42A C41A H41A 109.5 . . ?
C42A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C42A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C47A C42A C43A 121.0(13) . . ?
C47A C42A C41A 120.2(14) . . ?
C43A C42A C41A 118.8(16) . . ?
C44A C43A C42A 120.4(12) . . ?
C44A C43A H43A 119.8 . . ?
C42A C43A H43A 119.8 . . ?
C43A C44A C45A 119.5(11) . . ?
C43A C44A H44A 120.2 . . ?
C45A C44A H44A 120.2 . . ?
C44A C45A C46A 118.9(13) . . ?
C44A C45A H45A 120.5 . . ?
C46A C45A H45A 120.5 . . ?
C47A C46A C45A 120.6(15) . . ?
C47A C46A H46A 119.7 . . ?
C45A C46A H46A 119.7 . . ?
C46A C47A C42A 119.5(15) . . ?
C46A C47A H47A 120.3 . . ?
C42A C47A H47A 120.3 . . ?
C42B C41B H41D 109.5 . . ?
C42B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C42B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C43B C42B C47B 121.0(17) . . ?
C43B C42B C41B 118(2) . . ?
C47B C42B C41B 120.4(16) . . ?
C44B C43B C42B 123.3(18) . . ?
C44B C43B H43B 118.3 . . ?
C42B C43B H43B 118.3 . . ?
C43B C44B C45B 116(2) . . ?
C43B C44B H44B 121.8 . . ?
C45B C44B H44B 121.8 . . ?
C44B C45B C46B 120(2) . . ?
C44B C45B H45B 120.2 . . ?
C46B C45B H45B 120.2 . . ?
C47B C46B C45B 123(3) . . ?
C47B C46B H46B 118.4 . . ?
C45B C46B H46B 118.4 . . ?
C46B C47B C42B 116.5(19) . . ?
C46B C47B H47B 121.8 . . ?
C42B C47B H47B 121.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2201(11) . ?
Au1 Cl1 2.2838(11) . ?
P1 C8 1.805(4) . ?
P1 C20 1.808(4) . ?
P1 C7 1.850(4) . ?
F1 C1 1.341(6) . ?
F2 C1 1.328(6) . ?
F3 C1 1.345(6) . ?
C1 C2 1.488(7) . ?
C2 C7 1.399(6) . ?
C2 C3 1.403(7) . ?
C3 C4 1.373(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(6) . ?
C6 C14 1.532(6) . ?
C8 C9 1.393(6) . ?
C8 C13 1.395(7) . ?
C9 C10 1.391(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.528(6) . ?
C14 C15 1.526(6) . ?
C14 H14 1.0000 . ?
C15 C16 1.385(6) . ?
C15 C20 1.397(7) . ?
C16 C17 1.399(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(6) . ?
C19 H19 0.9500 . ?
Au2 P2 2.2150(11) . ?
Au2 Cl2 2.2866(12) . ?
P2 C40 1.815(4) . ?
P2 C28 1.816(4) . ?
P2 C27 1.843(4) . ?
F4 C21 1.346(6) . ?
F5 C21 1.339(5) . ?
F6 C21 1.344(5) . ?
C21 C22 1.494(6) . ?
C22 C23 1.394(6) . ?
C22 C27 1.406(6) . ?
C23 C24 1.384(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.400(6) . ?
C26 C34 1.523(6) . ?
C28 C33 1.391(6) . ?
C28 C29 1.394(6) . ?
C29 C30 1.401(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.523(6) . ?
C34 C35 1.528(6) . ?
C34 H34 1.0000 . ?
C35 C36 1.389(6) . ?
C35 C40 1.394(6) . ?
C36 C37 1.394(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(6) . ?
C39 H39 0.9500 . ?
C41A C42A 1.478(14) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A C47A 1.38(2) . ?
C42A C43A 1.384(16) . ?
C43A C44A 1.364(17) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.400(18) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.420(19) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.35(2) . ?
C46A H46A 0.9500 . ?
C47A H47A 0.9500 . ?
C41B C42B 1.474(19) . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B C43B 1.380(17) . ?
C42B C47B 1.40(2) . ?
C43B C44B 1.36(2) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.41(3) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.42(3) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.34(3) . ?
C46B H46B 0.9500 . ?
C47B H47B 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F2 C1 C2 C7 172.0(5) . . . . ?
F1 C1 C2 C7 52.5(6) . . . . ?
F3 C1 C2 C7 -66.9(6) . . . . ?
F2 C1 C2 C3 -8.2(7) . . . . ?
F1 C1 C2 C3 -127.7(4) . . . . ?
F3 C1 C2 C3 112.9(5) . . . . ?
C7 C2 C3 C4 -1.5(7) . . . . ?
C1 C2 C3 C4 178.7(4) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C4 C5 C6 C7 -1.0(6) . . . . ?
C4 C5 C6 C14 179.8(4) . . . . ?
C5 C6 C7 C2 -0.4(6) . . . . ?
C14 C6 C7 C2 178.8(4) . . . . ?
C5 C6 C7 P1 179.3(3) . . . . ?
C14 C6 C7 P1 -1.5(5) . . . . ?
C3 C2 C7 C6 1.6(6) . . . . ?
C1 C2 C7 C6 -178.6(4) . . . . ?
C3 C2 C7 P1 -178.0(3) . . . . ?
C1 C2 C7 P1 1.8(7) . . . . ?
C8 P1 C7 C6 51.3(3) . . . . ?
C20 P1 C7 C6 -48.9(3) . . . . ?
Au1 P1 C7 C6 -177.4(2) . . . . ?
C8 P1 C7 C2 -129.1(4) . . . . ?
C20 P1 C7 C2 130.7(4) . . . . ?
Au1 P1 C7 C2 2.2(5) . . . . ?
C20 P1 C8 C9 -133.6(4) . . . . ?
C7 P1 C8 C9 127.8(4) . . . . ?
Au1 P1 C8 C9 -9.4(4) . . . . ?
C20 P1 C8 C13 48.1(3) . . . . ?
C7 P1 C8 C13 -50.4(3) . . . . ?
Au1 P1 C8 C13 172.3(3) . . . . ?
C13 C8 C9 C10 1.9(6) . . . . ?
P1 C8 C9 C10 -176.3(3) . . . . ?
C8 C9 C10 C11 -0.7(6) . . . . ?
C9 C10 C11 C12 -1.0(6) . . . . ?
C10 C11 C12 C13 1.5(6) . . . . ?
C11 C12 C13 C8 -0.3(6) . . . . ?
C11 C12 C13 C14 176.8(4) . . . . ?
C9 C8 C13 C12 -1.4(6) . . . . ?
P1 C8 C13 C12 177.0(3) . . . . ?
C9 C8 C13 C14 -178.7(4) . . . . ?
P1 C8 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 C15 125.8(4) . . . . ?
C8 C13 C14 C15 -57.1(5) . . . . ?
C12 C13 C14 C6 -117.8(4) . . . . ?
C8 C13 C14 C6 59.4(5) . . . . ?
C5 C6 C14 C15 -120.3(4) . . . . ?
C7 C6 C14 C15 60.5(5) . . . . ?
C5 C6 C14 C13 121.3(4) . . . . ?
C7 C6 C14 C13 -57.9(5) . . . . ?
C13 C14 C15 C16 -125.5(4) . . . . ?
C6 C14 C15 C16 117.9(4) . . . . ?
C13 C14 C15 C20 56.9(5) . . . . ?
C6 C14 C15 C20 -59.7(5) . . . . ?
C20 C15 C16 C17 -0.5(6) . . . . ?
C14 C15 C16 C17 -178.0(4) . . . . ?
C15 C16 C17 C18 -0.7(6) . . . . ?
C16 C17 C18 C19 1.0(7) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C18 C19 C20 C15 -1.3(6) . . . . ?
C18 C19 C20 P1 177.7(3) . . . . ?
C16 C15 C20 C19 1.5(6) . . . . ?
C14 C15 C20 C19 179.2(4) . . . . ?
C16 C15 C20 P1 -177.6(3) . . . . ?
C14 C15 C20 P1 0.1(5) . . . . ?
C8 P1 C20 C19 132.7(4) . . . . ?
C7 P1 C20 C19 -129.1(4) . . . . ?
Au1 P1 C20 C19 7.0(4) . . . . ?
C8 P1 C20 C15 -48.2(3) . . . . ?
C7 P1 C20 C15 50.0(3) . . . . ?
Au1 P1 C20 C15 -173.9(3) . . . . ?
F5 C21 C22 C23 -0.5(6) . . . . ?
F6 C21 C22 C23 -120.4(4) . . . . ?
F4 C21 C22 C23 119.5(4) . . . . ?
F5 C21 C22 C27 176.6(4) . . . . ?
F6 C21 C22 C27 56.7(6) . . . . ?
F4 C21 C22 C27 -63.5(5) . . . . ?
C27 C22 C23 C24 0.5(6) . . . . ?
C21 C22 C23 C24 177.7(4) . . . . ?
C22 C23 C24 C25 -1.1(7) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C24 C25 C26 C27 2.1(6) . . . . ?
C24 C25 C26 C34 -176.8(4) . . . . ?
C25 C26 C27 C22 -2.6(6) . . . . ?
C34 C26 C27 C22 176.3(4) . . . . ?
C25 C26 C27 P2 178.4(3) . . . . ?
C34 C26 C27 P2 -2.7(5) . . . . ?
C23 C22 C27 C26 1.3(6) . . . . ?
C21 C22 C27 C26 -175.8(4) . . . . ?
C23 C22 C27 P2 -179.9(3) . . . . ?
C21 C22 C27 P2 3.0(6) . . . . ?
C40 P2 C27 C26 51.5(3) . . . . ?
C28 P2 C27 C26 -47.8(3) . . . . ?
Au2 P2 C27 C26 -176.6(2) . . . . ?
C40 P2 C27 C22 -127.3(4) . . . . ?
C28 P2 C27 C22 133.4(4) . . . . ?
Au2 P2 C27 C22 4.6(5) . . . . ?
C40 P2 C28 C33 -47.9(3) . . . . ?
C27 P2 C28 C33 50.1(3) . . . . ?
Au2 P2 C28 C33 -174.8(2) . . . . ?
C40 P2 C28 C29 133.1(4) . . . . ?
C27 P2 C28 C29 -129.0(4) . . . . ?
Au2 P2 C28 C29 6.2(4) . . . . ?
C33 C28 C29 C30 -1.3(6) . . . . ?
P2 C28 C29 C30 177.7(3) . . . . ?
C28 C29 C30 C31 0.8(6) . . . . ?
C29 C30 C31 C32 0.3(7) . . . . ?
C30 C31 C32 C33 -0.9(6) . . . . ?
C29 C28 C33 C32 0.6(6) . . . . ?
P2 C28 C33 C32 -178.5(3) . . . . ?
C29 C28 C33 C34 178.5(4) . . . . ?
P2 C28 C33 C34 -0.6(5) . . . . ?
C31 C32 C33 C28 0.5(6) . . . . ?
C31 C32 C33 C34 -177.2(4) . . . . ?
C28 C33 C34 C26 -58.6(5) . . . . ?
C32 C33 C34 C26 119.1(4) . . . . ?
C28 C33 C34 C35 58.0(5) . . . . ?
C32 C33 C34 C35 -124.3(4) . . . . ?
C25 C26 C34 C33 -120.3(4) . . . . ?
C27 C26 C34 C33 60.8(5) . . . . ?
C25 C26 C34 C35 121.8(4) . . . . ?
C27 C26 C34 C35 -57.0(5) . . . . ?
C33 C34 C35 C36 123.7(4) . . . . ?
C26 C34 C35 C36 -120.0(4) . . . . ?
C33 C34 C35 C40 -57.1(5) . . . . ?
C26 C34 C35 C40 59.2(5) . . . . ?
C40 C35 C36 C37 0.4(6) . . . . ?
C34 C35 C36 C37 179.6(4) . . . . ?
C35 C36 C37 C38 0.5(6) . . . . ?
C36 C37 C38 C39 -1.2(7) . . . . ?
C37 C38 C39 C40 0.9(7) . . . . ?
C38 C39 C40 C35 0.0(6) . . . . ?
C38 C39 C40 P2 -179.0(3) . . . . ?
C36 C35 C40 C39 -0.6(6) . . . . ?
C34 C35 C40 C39 -179.9(4) . . . . ?
C36 C35 C40 P2 178.5(3) . . . . ?
C34 C35 C40 P2 -0.8(5) . . . . ?
C28 P2 C40 C39 -132.4(4) . . . . ?
C27 P2 C40 C39 129.0(4) . . . . ?
Au2 P2 C40 C39 -7.4(4) . . . . ?
C28 P2 C40 C35 48.6(3) . . . . ?
C27 P2 C40 C35 -50.0(3) . . . . ?
Au2 P2 C40 C35 173.6(2) . . . . ?
C47A C42A C43A C44A 1(3) . . . . ?
C41A C42A C43A C44A -175.6(16) . . . . ?
C42A C43A C44A C45A -2(3) . . . . ?
C43A C44A C45A C46A 2(2) . . . . ?
C44A C45A C46A C47A -2(4) . . . . ?
C45A C46A C47A C42A 1(5) . . . . ?
C43A C42A C47A C46A -1(4) . . . . ?
C41A C42A C47A C46A 176(2) . . . . ?
C47B C42B C43B C44B -1(5) . . . . ?
C41B C42B C43B C44B -178(3) . . . . ?
C42B C43B C44B C45B 1(5) . . . . ?
C43B C44B C45B C46B 1(7) . . . . ?
C44B C45B C46B C47B -2(10) . . . . ?
C45B C46B C47B C42B 1(9) . . . . ?
C43B C42B C47B C46B 0(5) . . . . ?
C41B C42B C47B C46B 176(4) . . . . ?
