#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:25:26 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229339 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/75/7047513.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_7047513
loop_
_publ_author_name
'Hoy, Reinhard'
'Lönnecke, Peter'
'Hey-Hawkins, Evamarie'
_publ_section_title
;
 Selective formation of a two-dimensional coordination polymer based on a
 tridentate phospholane ligand and gold(i).
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14515
_journal_page_last               14520
_journal_paper_doi               10.1039/c8dt03630f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C54 H69 Au1 Cl1 P3, 2.75(C6 H4 F2)'
_chemical_formula_sum            'C70.5 H80 Au Cl F5.5 P3'
_chemical_formula_weight         1357.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-08-03 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.5030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0076(2)
_cell_length_b                   13.3691(2)
_cell_length_c                   26.8619(3)
_cell_measurement_reflns_used    20516
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.4950
_cell_measurement_theta_min      2.7380
_cell_volume                     6395.80(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 3.2k
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT-2014-5
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            94539
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        28.285
_diffrn_reflns_theta_max         30.108
_diffrn_reflns_theta_min         2.287
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.474
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       prism
_exptl_crystal_F_000             2774
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.362
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         17655
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0490P)²+4.5041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12478
_reflns_number_total             17655
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03630f2.cif
_cod_data_source_block           x2253sqfin
_cod_depositor_comments
'Adding full bibliography for 7047513--7047514.cif.'
_cod_original_formula_sum        'C70.50 H80 Au Cl F5.50 P3'
_cod_database_code               7047513
_shelx_shelxl_version_number     2018/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.06830(2) 0.75552(2) 0.87858(2) 0.02919(5) Uani 1 1 d . . . . .
Cl1 Cl -0.06104(5) 0.87248(8) 0.88496(4) 0.0455(2) Uani 1 1 d . . . . .
P1 P 0.06165(5) 0.80752(7) 0.79512(4) 0.0300(2) Uani 1 1 d . . . . .
P2 P 0.85602(5) 0.32579(7) 0.55202(4) 0.0301(2) Uani 1 1 d . . . . .
P3 P 0.00885(5) -0.10476(7) 0.39570(3) 0.02739(19) Uani 1 1 d . . . . .
C1 C 0.2922(2) 0.4502(3) 0.61892(14) 0.0339(8) Uani 1 1 d . . . . .
C2 C 0.3692(2) 0.4471(3) 0.61885(15) 0.0388(9) Uani 1 1 d . . . . .
H2 H 0.401293 0.487689 0.641757 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4003(2) 0.3845(3) 0.58528(15) 0.0377(9) Uani 1 1 d . . . . .
C4 C 0.3530(2) 0.3258(3) 0.55198(15) 0.0398(9) Uani 1 1 d . . . . .
H4 H 0.373842 0.283921 0.529031 0.048 Uiso 1 1 calc R U . . .
C5 C 0.2755(2) 0.3270(3) 0.55145(15) 0.0363(9) Uani 1 1 d . . . . .
C6 C 0.2467(2) 0.3888(3) 0.58599(14) 0.0364(9) Uani 1 1 d . . . . .
H6 H 0.194111 0.388556 0.586881 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2546(2) 0.5146(3) 0.65219(14) 0.0385(9) Uani 1 1 d . . . . .
H7 H 0.204323 0.497167 0.655114 0.046 Uiso 1 1 calc R U . . .
C8 C 0.2814(2) 0.5924(3) 0.67809(14) 0.0390(9) Uani 1 1 d . . . . .
H8 H 0.331993 0.612189 0.677530 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2334(2) 0.6512(3) 0.70883(14) 0.0354(8) Uani 1 1 d . . . . .
C10 C 0.2055(2) 0.7450(3) 0.69175(14) 0.0363(8) Uani 1 1 d D . . . .
C11 C 0.1556(2) 0.7950(3) 0.71831(14) 0.0343(8) Uani 1 1 d . . . . .
H11 H 0.136185 0.858096 0.706516 0.041 Uiso 1 1 calc R U . . .
C12 C 0.1337(2) 0.7547(3) 0.76153(13) 0.0297(7) Uani 1 1 d . . . . .
C13 C 0.1644(2) 0.6637(3) 0.77894(14) 0.0335(8) Uani 1 1 d . . . . .
H13 H 0.151642 0.637011 0.809338 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2136(2) 0.6100(3) 0.75331(15) 0.0372(9) Uani 1 1 d D . . . .
C15 C 0.2293(3) 0.7937(4) 0.64567(15) 0.0481(11) Uani 1 1 d D . . . .
H15A H 0.239113 0.741128 0.621521 0.058 Uiso 1 1 calc R U . . .
H15B H 0.187917 0.836241 0.629048 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2991(3) 0.8570(4) 0.65887(19) 0.0644(14) Uani 1 1 d D . . . .
H16A H 0.290025 0.908237 0.683364 0.097 Uiso 1 1 calc R U . . .
H16B H 0.311400 0.889339 0.628386 0.097 Uiso 1 1 calc R U . . .
H16C H 0.341049 0.814422 0.673428 0.097 Uiso 1 1 calc R U . . .
C17 C 0.2496(14) 0.5115(13) 0.7724(7) 0.050(2) Uani 0.478(10) 1 d D . P A 1
H17A H 0.225136 0.456211 0.751608 0.060 Uiso 0.478(10) 1 calc R U P A 1
H17B H 0.303240 0.512506 0.768082 0.060 Uiso 0.478(10) 1 calc R U P A 1
C18 C 0.2440(6) 0.4908(7) 0.8270(3) 0.060(3) Uani 0.478(10) 1 d D . P A 1
H18A H 0.267185 0.545818 0.847820 0.089 Uiso 0.478(10) 1 calc R U P A 1
H18B H 0.270130 0.428172 0.837286 0.089 Uiso 0.478(10) 1 calc R U P A 1
H18C H 0.191050 0.484907 0.831199 0.089 Uiso 0.478(10) 1 calc R U P A 1
C17F C 0.2402(12) 0.5083(12) 0.7747(7) 0.050(2) Uani 0.522(10) 1 d D . P A 2
H17C H 0.211758 0.490493 0.802267 0.060 Uiso 0.522(10) 1 calc R U P A 2
H17D H 0.229470 0.457036 0.748039 0.060 Uiso 0.522(10) 1 calc R U P A 2
C18F C 0.3236(6) 0.5073(10) 0.7947(5) 0.096(5) Uani 0.522(10) 1 d D . P A 2
H18D H 0.351963 0.527064 0.767873 0.144 Uiso 0.522(10) 1 calc R U P A 2
H18E H 0.338583 0.439762 0.806331 0.144 Uiso 0.522(10) 1 calc R U P A 2
H18F H 0.333955 0.554334 0.822856 0.144 Uiso 0.522(10) 1 calc R U P A 2
C19 C 0.0542(2) 0.9422(3) 0.78099(15) 0.0410(9) Uani 1 1 d . . . . .
H19A H 0.061650 0.981785 0.812474 0.049 Uiso 1 1 calc R U . . .
H19B H 0.092493 0.962540 0.760062 0.049 Uiso 1 1 calc R U . . .
C20 C -0.0245(3) 0.9585(4) 0.75253(19) 0.0582(13) Uani 1 1 d . . . . .
H20A H -0.060740 0.967734 0.776534 0.070 Uiso 1 1 calc R U . . .
H20B H -0.025621 1.019034 0.731199 0.070 Uiso 1 1 calc R U . . .
C21 C -0.0452(3) 0.8673(4) 0.72019(17) 0.0544(12) Uani 1 1 d . . . . .
H21A H -0.015346 0.864603 0.692104 0.065 Uiso 1 1 calc R U . . .
H21B H -0.099198 0.868559 0.706019 0.065 Uiso 1 1 calc R U . . .
C22 C -0.0278(2) 0.7781(3) 0.75470(16) 0.0428(10) Uani 1 1 d . . . . .
H22A H -0.022760 0.716709 0.734876 0.051 Uiso 1 1 calc R U . . .
H22B H -0.068340 0.767777 0.775394 0.051 Uiso 1 1 calc R U . . .
C23 C 0.4824(2) 0.3819(3) 0.58654(17) 0.0458(10) Uani 1 1 d . . . . .
H23 H 0.510931 0.429490 0.607595 0.055 Uiso 1 1 calc R U . . .
C24 C 0.5194(2) 0.3216(4) 0.56193(18) 0.0531(12) Uani 1 1 d . . . . .
H24 H 0.490526 0.272187 0.542303 0.064 Uiso 1 1 calc R U . B 1
C25 C 0.6018(2) 0.3197(3) 0.56047(17) 0.0444(10) Uani 0.62(2) 1 d D . P C 1
C26 C 0.6531(5) 0.2870(7) 0.6008(3) 0.0435(15) Uani 0.62(2) 1 d D . P C 1
C27 C 0.7299(6) 0.2889(9) 0.5975(3) 0.0377(17) Uani 0.62(2) 1 d D . P C 1
H27 H 0.764866 0.266641 0.625248 0.045 Uiso 0.62(2) 1 calc R U P C 1
C28 C 0.75565(19) 0.3226(3) 0.55455(14) 0.0332(8) Uani 0.62(2) 1 d D . P C 1
C29 C 0.7035(6) 0.3493(10) 0.5132(4) 0.0455(15) Uani 0.62(2) 1 d D . P C 1
H29 H 0.720376 0.369980 0.482967 0.055 Uiso 0.62(2) 1 calc R U P C 1
C30 C 0.6270(6) 0.3462(8) 0.5156(3) 0.0482(13) Uani 0.62(2) 1 d D . P C 1
C31 C 0.6296(7) 0.2472(12) 0.6503(4) 0.059(3) Uani 0.62(2) 1 d D . P C 1
H31A H 0.660450 0.187907 0.661730 0.071 Uiso 0.62(2) 1 calc R U P C 1
H31B H 0.576390 0.225895 0.643857 0.071 Uiso 0.62(2) 1 calc R U P C 1
C32 C 0.6396(8) 0.3280(14) 0.6923(4) 0.081(5) Uani 0.62(2) 1 d D . P C 1
H32A H 0.693231 0.338950 0.703661 0.121 Uiso 0.62(2) 1 calc R U P C 1
H32B H 0.615493 0.305273 0.720693 0.121 Uiso 0.62(2) 1 calc R U P C 1
H32C H 0.616360 0.390670 0.679034 0.121 Uiso 0.62(2) 1 calc R U P C 1
C33 C 0.5735(11) 0.3736(13) 0.4681(5) 0.084(3) Uani 0.62(2) 1 d D . P C 1
H33A H 0.521090 0.363590 0.474232 0.101 Uiso 0.62(2) 1 calc R U P C 1
H33B H 0.579788 0.445292 0.460478 0.101 Uiso 0.62(2) 1 calc R U P C 1
C34 C 0.5868(8) 0.3132(12) 0.4245(4) 0.090(5) Uani 0.62(2) 1 d D . P C 1
H34A H 0.637225 0.326936 0.416643 0.135 Uiso 0.62(2) 1 calc R U P C 1
H34B H 0.549421 0.330334 0.395387 0.135 Uiso 0.62(2) 1 calc R U P C 1
H34C H 0.582512 0.242029 0.432379 0.135 Uiso 0.62(2) 1 calc R U P C 1
C25F C 0.6018(2) 0.3197(3) 0.56047(17) 0.0444(10) Uani 0.38(2) 1 d D . P C 2
C26F C 0.6537(8) 0.3084(11) 0.6036(5) 0.0435(15) Uani 0.38(2) 1 d D . P C 2
C27F C 0.7305(9) 0.3085(15) 0.6000(5) 0.0377(17) Uani 0.38(2) 1 d D . P C 2
H27F H 0.765929 0.298710 0.629487 0.045 Uiso 0.38(2) 1 calc R U P C 2
C28F C 0.75565(19) 0.3226(3) 0.55455(14) 0.0332(8) Uani 0.38(2) 1 d D . P C 2
C29F C 0.7027(9) 0.3347(15) 0.5116(6) 0.0455(15) Uani 0.38(2) 1 d D . P C 2
H29F H 0.719344 0.343708 0.479907 0.055 Uiso 0.38(2) 1 calc R U P C 2
C30F C 0.6262(9) 0.3340(12) 0.5140(4) 0.0482(13) Uani 0.38(2) 1 d D . P C 2
C31F C 0.6341(13) 0.2926(18) 0.6572(6) 0.059(3) Uani 0.38(2) 1 d D . P C 2
H31C H 0.667300 0.240480 0.674617 0.071 Uiso 0.38(2) 1 calc R U P C 2
H31D H 0.581589 0.268785 0.654793 0.071 Uiso 0.38(2) 1 calc R U P C 2
C32F C 0.6433(19) 0.391(2) 0.6884(9) 0.113(11) Uani 0.38(2) 1 d D . P C 2
H32D H 0.696753 0.403352 0.700140 0.170 Uiso 0.38(2) 1 calc R U P C 2
H32E H 0.616441 0.385556 0.717391 0.170 Uiso 0.38(2) 1 calc R U P C 2
H32F H 0.622681 0.447407 0.667170 0.170 Uiso 0.38(2) 1 calc R U P C 2
C33F C 0.5711(18) 0.348(2) 0.4660(8) 0.084(3) Uani 0.38(2) 1 d D . P C 2
H33C H 0.523567 0.373134 0.475561 0.101 Uiso 0.38(2) 1 calc R U P C 2
H33D H 0.591171 0.400612 0.445950 0.101 Uiso 0.38(2) 1 calc R U P C 2
C34F C 0.5532(11) 0.2622(16) 0.4335(7) 0.075(6) Uani 0.38(2) 1 d D . P C 2
H34D H 0.599618 0.233081 0.424957 0.113 Uiso 0.38(2) 1 calc R U P C 2
H34E H 0.521053 0.283356 0.402679 0.113 Uiso 0.38(2) 1 calc R U P C 2
H34F H 0.526715 0.212061 0.450950 0.113 Uiso 0.38(2) 1 calc R U P C 2
C35 C 0.8660(2) 0.2777(4) 0.48913(16) 0.0491(11) Uani 1 1 d . . . . .
H35A H 0.911029 0.234542 0.491106 0.059 Uiso 1 1 calc R U . . .
H35B H 0.821423 0.237563 0.475496 0.059 Uiso 1 1 calc R U . . .
C36 C 0.8736(3) 0.3665(5) 0.4555(2) 0.086(2) Uani 1 1 d . . . . .
H36A H 0.902598 0.347762 0.428321 0.104 Uiso 1 1 calc R U . . .
H36B H 0.823393 0.390148 0.439902 0.104 Uiso 1 1 calc R U . . .
C37 C 0.9110(4) 0.4417(5) 0.4857(2) 0.092(2) Uani 1 1 d . . . . .
H37A H 0.907066 0.505627 0.466889 0.110 Uiso 1 1 calc R U . . .
H37B H 0.964916 0.424341 0.493823 0.110 Uiso 1 1 calc R U . . .
C38 C 0.8774(3) 0.4545(3) 0.5349(2) 0.0628(15) Uani 1 1 d . . . . .
H38A H 0.831274 0.495879 0.529374 0.075 Uiso 1 1 calc R U . . .
H38B H 0.913994 0.485928 0.561455 0.075 Uiso 1 1 calc R U . . .
C39 C 0.2223(2) 0.2652(3) 0.51771(16) 0.0391(9) Uani 1 1 d . . . . .
H39 H 0.171819 0.265129 0.524138 0.047 Uiso 1 1 calc R U . . .
C40 C 0.2366(2) 0.2095(3) 0.47934(16) 0.0405(9) Uani 1 1 d . . . . .
H40 H 0.285255 0.213172 0.469734 0.049 Uiso 1 1 calc R U . . .
C41 C 0.1809(2) 0.1420(3) 0.45080(15) 0.0364(9) Uani 1 1 d . . . . .
C42 C 0.2031(2) 0.0428(3) 0.44405(18) 0.0467(10) Uani 1 1 d . . . . .
C43 C 0.1493(2) -0.0269(3) 0.42391(16) 0.0423(10) Uani 1 1 d . . . . .
H43 H 0.164547 -0.093497 0.418406 0.051 Uiso 1 1 calc R U . . .
C44 C 0.0741(2) -0.0017(3) 0.41169(13) 0.0317(8) Uani 1 1 d . . . . .
C45 C 0.0540(2) 0.0979(3) 0.41534(13) 0.0329(8) Uani 1 1 d . . . . .
H45 H 0.003252 0.117129 0.404952 0.039 Uiso 1 1 calc R U . . .
C46 C 0.1065(2) 0.1702(3) 0.43394(14) 0.0344(8) Uani 1 1 d . . . . .
C47 C 0.2829(2) 0.0052(4) 0.4604(2) 0.0659(15) Uani 1 1 d . . . . .
H47A H 0.292132 -0.052700 0.439160 0.079 Uiso 1 1 calc R U . . .
H47B H 0.318614 0.058689 0.454514 0.079 Uiso 1 1 calc R U . . .
C48 C 0.2979(3) -0.0255(5) 0.5147(3) 0.099(2) Uani 1 1 d . . . . .
H48A H 0.294350 0.033129 0.536063 0.149 Uiso 1 1 calc R U . . .
H48B H 0.348472 -0.054139 0.522056 0.149 Uiso 1 1 calc R U . . .
H48C H 0.260872 -0.075544 0.521285 0.149 Uiso 1 1 calc R U . . .
C49 C 0.0797(3) 0.2787(3) 0.43415(16) 0.0423(10) Uani 1 1 d . . . . .
H49A H 0.048199 0.286575 0.461146 0.051 Uiso 1 1 calc R U . . .
H49B H 0.124044 0.322668 0.442490 0.051 Uiso 1 1 calc R U . . .
C50 C 0.0352(3) 0.3138(3) 0.38501(18) 0.0576(12) Uani 1 1 d . . . . .
H50A H 0.064688 0.303005 0.357615 0.086 Uiso 1 1 calc R U . . .
H50B H 0.023851 0.385173 0.387388 0.086 Uiso 1 1 calc R U . . .
H50C H -0.011803 0.275878 0.378230 0.086 Uiso 1 1 calc R U . . .
C51 C -0.0438(2) -0.1115(3) 0.44929(14) 0.0375(9) Uani 1 1 d . . . . .
H51A H -0.057206 -0.181614 0.455743 0.045 Uiso 1 1 calc R U . . .
H51B H -0.013420 -0.084297 0.480058 0.045 Uiso 1 1 calc R U . . .
C52 C -0.1138(2) -0.0491(4) 0.43461(19) 0.0542(12) Uani 1 1 d . . . . .
H52A H -0.153085 -0.068257 0.455023 0.065 Uiso 1 1 calc R U . . .
H52B H -0.102391 0.022823 0.440054 0.065 Uiso 1 1 calc R U . . .
C53 C -0.1398(2) -0.0693(4) 0.3803(2) 0.0595(13) Uani 1 1 d . . . . .
H53A H -0.180615 -0.022434 0.367089 0.071 Uiso 1 1 calc R U . . .
H53B H -0.159253 -0.138476 0.375691 0.071 Uiso 1 1 calc R U . . .
C54 C -0.0717(2) -0.0549(3) 0.35200(16) 0.0424(10) Uani 1 1 d . . . . .
H54A H -0.064308 0.016665 0.344758 0.051 Uiso 1 1 calc R U . . .
H54B H -0.078755 -0.092597 0.319906 0.051 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P1 Au1 P2 125.98(3) . 2_656
P1 Au1 P3 118.78(3) . 4_566
P2 Au1 P3 114.57(3) 2_656 4_566
P1 Au1 Cl1 88.15(3) . .
P2 Au1 Cl1 96.76(3) 2_656 .
P3 Au1 Cl1 93.39(3) 4_566 .
C12 P1 C19 108.16(17) . .
C12 P1 C22 104.39(19) . .
C19 P1 C22 93.23(19) . .
C12 P1 Au1 114.82(12) . .
C19 P1 Au1 118.77(13) . .
C22 P1 Au1 114.69(14) . .
C28F P2 C38 106.08(19) . .
C28 P2 C38 106.08(19) . .
C28F P2 C35 104.98(19) . .
C28 P2 C35 104.98(19) . .
C38 P2 C35 92.6(2) . .
C28 P2 Au1 115.23(13) . 2_646
C38 P2 Au1 117.20(18) . 2_646
C35 P2 Au1 117.83(14) . 2_646
C44 P3 C51 103.99(18) . .
C44 P3 C54 107.22(18) . .
C51 P3 C54 93.88(19) . .
C44 P3 Au1 113.36(13) . 4_565
C51 P3 Au1 114.33(13) . 4_565
C54 P3 Au1 121.32(14) . 4_565
C6 C1 C2 118.6(3) . .
C6 C1 C7 116.9(3) . .
C2 C1 C7 124.5(3) . .
C1 C2 C3 120.8(3) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C4 C3 C2 119.2(3) . .
C4 C3 C23 121.3(3) . .
C2 C3 C23 119.5(3) . .
C3 C4 C5 121.3(3) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C4 C5 C6 118.0(3) . .
C4 C5 C39 124.0(3) . .
C6 C5 C39 117.9(3) . .
C1 C6 C5 122.1(3) . .
C1 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C8 C7 C1 128.5(4) . .
C8 C7 H7 115.8 . .
C1 C7 H7 115.8 . .
C7 C8 C9 120.8(4) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C10 C9 C14 120.3(3) . .
C10 C9 C8 119.7(3) . .
C14 C9 C8 120.0(3) . .
C11 C10 C9 119.1(3) . .
C11 C10 C15 119.6(3) . .
C9 C10 C15 121.3(3) . .
C12 C11 C10 121.7(3) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C13 118.2(3) . .
C11 C12 P1 125.0(3) . .
C13 C12 P1 116.7(3) . .
C12 C13 C14 122.3(3) . .
C12 C13 H13 118.8 . .
C14 C13 H13 118.8 . .
C13 C14 C9 118.3(3) . .
C13 C14 C17 123.2(9) . .
C9 C14 C17 118.4(9) . .
C13 C14 C17F 117.3(9) . .
C9 C14 C17F 124.3(9) . .
C16 C15 C10 112.0(4) . .
C16 C15 H15A 109.2 . .
C10 C15 H15A 109.2 . .
C16 C15 H15B 109.2 . .
C10 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C14 113.6(13) . .
C18 C17 H17A 108.9 . .
C14 C17 H17A 108.9 . .
C18 C17 H17B 108.9 . .
C14 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C18F C17F C14 112.4(13) . .
C18F C17F H17C 109.1 . .
C14 C17F H17C 109.1 . .
C18F C17F H17D 109.1 . .
C14 C17F H17D 109.1 . .
H17C C17F H17D 107.8 . .
C17F C18F H18D 109.5 . .
C17F C18F H18E 109.5 . .
H18D C18F H18E 109.5 . .
C17F C18F H18F 109.5 . .
H18D C18F H18F 109.5 . .
H18E C18F H18F 109.5 . .
C20 C19 P1 106.1(3) . .
C20 C19 H19A 110.5 . .
P1 C19 H19A 110.5 . .
C20 C19 H19B 110.5 . .
P1 C19 H19B 110.5 . .
H19A C19 H19B 108.7 . .
C21 C20 C19 107.7(3) . .
C21 C20 H20A 110.2 . .
C19 C20 H20A 110.2 . .
C21 C20 H20B 110.2 . .
C19 C20 H20B 110.2 . .
H20A C20 H20B 108.5 . .
C20 C21 C22 105.8(4) . .
C20 C21 H21A 110.6 . .
C22 C21 H21A 110.6 . .
C20 C21 H21B 110.6 . .
C22 C21 H21B 110.6 . .
H21A C21 H21B 108.7 . .
C21 C22 P1 106.0(3) . .
C21 C22 H22A 110.5 . .
P1 C22 H22A 110.5 . .
C21 C22 H22B 110.5 . .
P1 C22 H22B 110.5 . .
H22A C22 H22B 108.7 . .
C24 C23 C3 126.5(4) . .
C24 C23 H23 116.7 . .
C3 C23 H23 116.7 . .
C23 C24 C25F 128.0(4) . .
C23 C24 C25 128.0(4) . .
C23 C24 H24 116.0 . .
C25 C24 H24 116.0 . .
C26 C25 C30 119.4(6) . .
C26 C25 C24 122.4(6) . .
C30 C25 C24 118.1(6) . .
C25 C26 C27 119.7(8) . .
C25 C26 C31 123.0(8) . .
C27 C26 C31 117.4(7) . .
C28 C27 C26 121.1(9) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C27 C28 C29 118.7(7) . .
C27 C28 P2 119.8(5) . .
C29 C28 P2 121.5(5) . .
C30 C29 C28 120.9(9) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C29 C30 C25 119.9(8) . .
C29 C30 C33 117.6(10) . .
C25 C30 C33 122.5(10) . .
C26 C31 C32 111.5(8) . .
C26 C31 H31A 109.3 . .
C32 C31 H31A 109.3 . .
C26 C31 H31B 109.3 . .
C32 C31 H31B 109.3 . .
H31A C31 H31B 108.0 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C30 112.1(9) . .
C34 C33 H33A 109.2 . .
C30 C33 H33A 109.2 . .
C34 C33 H33B 109.2 . .
C30 C33 H33B 109.2 . .
H33A C33 H33B 107.9 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C26F C25F C30F 120.0(9) . .
C26F C25F C24 122.1(7) . .
C30F C25F C24 117.9(8) . .
C25F C26F C27F 119.5(12) . .
C25F C26F C31F 125.1(13) . .
C27F C26F C31F 115.4(12) . .
C28F C27F C26F 121.3(14) . .
C28F C27F H27F 119.3 . .
C26F C27F H27F 119.3 . .
C27F C28F C29F 118.4(10) . .
C27F C28F P2 119.7(8) . .
C29F C28F P2 121.9(8) . .
C30F C29F C28F 121.4(14) . .
C30F C29F H29F 119.3 . .
C28F C29F H29F 119.3 . .
C29F C30F C25F 119.3(13) . .
C29F C30F C33F 119.2(16) . .
C25F C30F C33F 121.5(16) . .
C26F C31F C32F 111.3(12) . .
C26F C31F H31C 109.4 . .
C32F C31F H31C 109.4 . .
C26F C31F H31D 109.4 . .
C32F C31F H31D 109.4 . .
H31C C31F H31D 108.0 . .
C31F C32F H32D 109.5 . .
C31F C32F H32E 109.5 . .
H32D C32F H32E 109.5 . .
C31F C32F H32F 109.5 . .
H32D C32F H32F 109.5 . .
H32E C32F H32F 109.5 . .
C34F C33F C30F 118.5(13) . .
C34F C33F H33C 107.7 . .
C30F C33F H33C 107.7 . .
C34F C33F H33D 107.7 . .
C30F C33F H33D 107.7 . .
H33C C33F H33D 107.1 . .
C33F C34F H34D 109.5 . .
C33F C34F H34E 109.5 . .
H34D C34F H34E 109.5 . .
C33F C34F H34F 109.5 . .
H34D C34F H34F 109.5 . .
H34E C34F H34F 109.5 . .
C36 C35 P2 107.7(4) . .
C36 C35 H35A 110.2 . .
P2 C35 H35A 110.2 . .
C36 C35 H35B 110.2 . .
P2 C35 H35B 110.2 . .
H35A C35 H35B 108.5 . .
C37 C36 C35 107.2(5) . .
C37 C36 H36A 110.3 . .
C35 C36 H36A 110.3 . .
C37 C36 H36B 110.3 . .
C35 C36 H36B 110.3 . .
H36A C36 H36B 108.5 . .
C36 C37 C38 111.1(5) . .
C36 C37 H37A 109.4 . .
C38 C37 H37A 109.4 . .
C36 C37 H37B 109.4 . .
C38 C37 H37B 109.4 . .
H37A C37 H37B 108.0 . .
C37 C38 P2 103.5(4) . .
C37 C38 H38A 111.1 . .
P2 C38 H38A 111.1 . .
C37 C38 H38B 111.1 . .
P2 C38 H38B 111.1 . .
H38A C38 H38B 109.0 . .
C40 C39 C5 127.6(4) . .
C40 C39 H39 116.2 . .
C5 C39 H39 116.2 . .
C39 C40 C41 123.4(4) . .
C39 C40 H40 118.3 . .
C41 C40 H40 118.3 . .
C46 C41 C42 119.3(3) . .
C46 C41 C40 123.2(4) . .
C42 C41 C40 117.3(4) . .
C43 C42 C41 119.1(4) . .
C43 C42 C47 117.6(4) . .
C41 C42 C47 123.2(4) . .
C44 C43 C42 121.9(4) . .
C44 C43 H43 119.1 . .
C42 C43 H43 119.1 . .
C43 C44 C45 118.2(3) . .
C43 C44 P3 116.5(3) . .
C45 C44 P3 125.2(3) . .
C44 C45 C46 121.3(4) . .
C44 C45 H45 119.3 . .
C46 C45 H45 119.3 . .
C45 C46 C41 119.7(3) . .
C45 C46 C49 117.5(3) . .
C41 C46 C49 122.8(3) . .
C48 C47 C42 113.4(5) . .
C48 C47 H47A 108.9 . .
C42 C47 H47A 108.9 . .
C48 C47 H47B 108.9 . .
C42 C47 H47B 108.9 . .
H47A C47 H47B 107.7 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C50 C49 C46 114.7(3) . .
C50 C49 H49A 108.6 . .
C46 C49 H49A 108.6 . .
C50 C49 H49B 108.6 . .
C46 C49 H49B 108.6 . .
H49A C49 H49B 107.6 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C52 C51 P3 106.0(3) . .
C52 C51 H51A 110.5 . .
P3 C51 H51A 110.5 . .
C52 C51 H51B 110.5 . .
P3 C51 H51B 110.5 . .
H51A C51 H51B 108.7 . .
C53 C52 C51 106.5(4) . .
C53 C52 H52A 110.4 . .
C51 C52 H52A 110.4 . .
C53 C52 H52B 110.4 . .
C51 C52 H52B 110.4 . .
H52A C52 H52B 108.6 . .
C52 C53 C54 107.5(4) . .
C52 C53 H53A 110.2 . .
C54 C53 H53A 110.2 . .
C52 C53 H53B 110.2 . .
C54 C53 H53B 110.2 . .
H53A C53 H53B 108.5 . .
C53 C54 P3 104.4(3) . .
C53 C54 H54A 110.9 . .
P3 C54 H54A 110.9 . .
C53 C54 H54B 110.9 . .
P3 C54 H54B 110.9 . .
H54A C54 H54B 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.3334(9) .
Au1 P2 2.3373(10) 2_656
Au1 P3 2.3590(9) 4_566
Au1 Cl1 2.8314(9) .
P1 C12 1.828(4) .
P1 C19 1.841(4) .
P1 C22 1.847(4) .
P2 C28F 1.819(4) .
P2 C28 1.819(4) .
P2 C38 1.836(5) .
P2 C35 1.841(4) .
P3 C44 1.821(4) .
P3 C51 1.839(4) .
P3 C54 1.850(4) .
C1 C6 1.384(5) .
C1 C2 1.388(5) .
C1 C7 1.476(5) .
C2 C3 1.405(5) .
C2 H2 0.9500 .
C3 C4 1.383(5) .
C3 C23 1.475(5) .
C4 C5 1.394(5) .
C4 H4 0.9500 .
C5 C6 1.398(5) .
C5 C39 1.472(5) .
C6 H6 0.9500 .
C7 C8 1.303(5) .
C7 H7 0.9500 .
C8 C9 1.504(5) .
C8 H8 0.9500 .
C9 C10 1.403(5) .
C9 C14 1.409(5) .
C10 C11 1.397(5) .
C10 C15 1.516(5) .
C11 C12 1.389(5) .
C11 H11 0.9500 .
C12 C13 1.389(5) .
C13 C14 1.397(5) .
C13 H13 0.9500 .
C14 C17 1.523(12) .
C14 C17F 1.525(11) .
C15 C16 1.512(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.509(16) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C17F C18F 1.517(16) .
C17F H17C 0.9900 .
C17F H17D 0.9900 .
C18F H18D 0.9800 .
C18F H18E 0.9800 .
C18F H18F 0.9800 .
C19 C20 1.524(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.512(7) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.514(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.289(6) .
C23 H23 0.9500 .
C24 C25F 1.491(5) .
C24 C25 1.491(5) .
C24 H24 0.9500 .
C25 C26 1.387(9) .
C25 C30 1.395(9) .
C26 C27 1.398(9) .
C26 C31 1.547(9) .
C27 C28 1.381(9) .
C27 H27 0.9500 .
C28 C29 1.391(9) .
C29 C30 1.389(9) .
C29 H29 0.9500 .
C30 C33 1.525(9) .
C31 C32 1.554(13) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.472(14) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C25F C26F 1.385(13) .
C25F C30F 1.396(12) .
C26F C27F 1.401(13) .
C26F C31F 1.545(13) .
C27F C28F 1.376(13) .
C27F H27F 0.9500 .
C28F C29F 1.394(13) .
C29F C30F 1.389(13) .
C29F H29F 0.9500 .
C30F C33F 1.517(13) .
C31F C32F 1.561(17) .
C31F H31C 0.9900 .
C31F H31D 0.9900 .
C32F H32D 0.9800 .
C32F H32E 0.9800 .
C32F H32F 0.9800 .
C33F C34F 1.445(17) .
C33F H33C 0.9900 .
C33F H33D 0.9900 .
C34F H34D 0.9800 .
C34F H34E 0.9800 .
C34F H34F 0.9800 .
C35 C36 1.510(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.401(9) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.545(8) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.328(6) .
C39 H39 0.9500 .
C40 C41 1.478(5) .
C40 H40 0.9500 .
C41 C46 1.400(5) .
C41 C42 1.404(6) .
C42 C43 1.394(5) .
C42 C47 1.524(6) .
C43 C44 1.385(5) .
C43 H43 0.9500 .
C44 C45 1.388(5) .
C45 C46 1.394(5) .
C45 H45 0.9500 .
C46 C49 1.529(5) .
C47 C48 1.500(8) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.514(6) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.515(6) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.490(7) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.547(6) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
