#------------------------------------------------------------------------------
#$Date: 2019-11-26 00:25:05 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/21/4132118.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_4132118
loop_
_publ_author_name
'Walters, Daniel T.'
'Aghakhanpour, Reza Babadi'
'Powers, Xian B.'
'Ghiassi, Kamran B.'
'Olmstead, Marilyn M.'
'Balch, Alan L.'
_publ_section_title
;
 Utilization of a Nonemissive Triphosphine Ligand to Construct a
 Luminescent Gold(I)-Box That Undergoes Mechanochromic Collapse into a
 Helical Complex.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7533
_journal_page_last               7542
_journal_paper_doi               10.1021/jacs.8b01666
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C136 H132 Au6 P12, 5(F6 P), 2(C7 H8), Cl'
_chemical_formula_sum            'C150 H148 Au6 Cl F30 P17'
_chemical_formula_weight         4264.41
_chemical_name_common            '[Au6Cl(box)](PF6)5.toluene'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 111.302(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.7952(19)
_cell_length_b                   33.133(4)
_cell_length_c                   19.067(2)
_cell_measurement_reflns_used    9584
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.5
_cell_measurement_theta_min      2.37
_cell_volume                     9296.8(19)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Photon 100'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            80607
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         33.211
_diffrn_reflns_theta_min         2.379
_diffrn_source                   'beamline 11.3.1 ALS'
_exptl_absorpt_coefficient_mu    6.130
_exptl_absorpt_correction_T_max  0.436
_exptl_absorpt_correction_T_min  0.272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       plate
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         6.906
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         13890
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0827P)²+173.1627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11696
_reflns_number_total             13890
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b01666_si_006.cif
_cod_data_source_block           kbg310
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4132118
_shelx_shelxl_version_number     2016/6
_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   0.749
_shelx_estimated_absorpt_t_max   0.941
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Au1 Au 0.30272(2) 0.10365(2) 0.28627(2) 0.02184(7) Uani 1 1 d . . .
Au2 Au 0.33583(2) 0.000000 0.58424(2) 0.02035(8) Uani 1 2 d S T P
F1 F 0.4425(4) 0.22289(14) 0.4424(4) 0.0572(14) Uani 1 1 d . . .
F2 F 0.5731(4) 0.18792(14) 0.4596(4) 0.0559(15) Uani 1 1 d . . .
F3 F 0.5568(4) 0.15409(14) 0.5572(4) 0.0615(17) Uani 1 1 d . . .
F4 F 0.2581(4) 0.000000 0.7235(3) 0.0433(16) Uani 1 2 d S T P
F5 F 0.4122(4) 0.000000 0.7722(3) 0.0363(13) Uani 1 2 d S T P
F6 F 0.4081(4) 0.000000 0.8895(4) 0.054(2) Uani 1 2 d S T P
F7 F 0.2541(4) 0.000000 0.8403(4) 0.054(2) Uani 1 2 d S T P
F8 F 0.3335(3) 0.04831(17) 0.8061(3) 0.0509(12) Uani 1 1 d . . .
F9 F 0.0908(5) 0.000000 0.4820(5) 0.077(3) Uani 1 2 d S T P
F10 F 0.0601(5) 0.000000 0.5878(4) 0.057(2) Uani 1 2 d S T P
F11 F 0.000000 0.0465(3) 0.500000 0.093(4) Uani 1 2 d S T P
Cl1 Cl 0.500000 0.000000 0.500000 0.0385(8) Uani 1 4 d S T P
P1 P 0.19487(10) 0.10205(5) 0.34135(9) 0.0213(3) Uani 1 1 d . . .
P2 P 0.34489(10) 0.06903(5) 0.57659(8) 0.0207(3) Uani 1 1 d . . .
P3 P 0.58777(11) 0.10960(6) 0.76655(9) 0.0271(3) Uani 1 1 d . . .
P4 P 0.33270(16) 0.000000 0.80592(14) 0.0310(5) Uani 1 2 d S T P
P5 P 0.500000 0.18865(8) 0.500000 0.0477(8) Uani 1 2 d S T P
P6 P 0.000000 0.000000 0.500000 0.0396(9) Uani 1 4 d S T P
C1 C 0.0853(5) 0.0847(3) 0.2793(5) 0.0438(15) Uani 1 1 d . U .
C2 C 0.0551(7) 0.0980(4) 0.2063(6) 0.069(2) Uani 1 1 d . U .
H2 H 0.094232 0.113575 0.189107 0.083 Uiso 1 1 calc R U .
C3 C -0.0329(8) 0.0888(5) 0.1569(7) 0.084(2) Uani 1 1 d . U .
H3 H -0.054705 0.098930 0.106821 0.100 Uiso 1 1 calc R U .
C4 C -0.0876(7) 0.0649(4) 0.1823(7) 0.077(2) Uani 1 1 d . U .
H4 H -0.146632 0.057683 0.148731 0.093 Uiso 1 1 calc R U .
C5 C -0.0580(6) 0.0515(3) 0.2540(6) 0.0563(18) Uani 1 1 d . U .
H5 H -0.096898 0.035439 0.270570 0.068 Uiso 1 1 calc R U .
C6 C 0.0281(5) 0.0610(3) 0.3037(5) 0.0415(14) Uani 1 1 d . U .
H6 H 0.048229 0.051492 0.354102 0.050 Uiso 1 1 calc R U .
C7 C 0.1766(5) 0.1519(2) 0.3724(5) 0.0350(15) Uani 1 1 d . U .
C8 C 0.1109(8) 0.1588(4) 0.4031(7) 0.068(3) Uani 1 1 d . U .
H8 H 0.071951 0.137512 0.405697 0.081 Uiso 1 1 calc R U .
C9 C 0.1018(10) 0.1966(4) 0.4301(8) 0.082(4) Uani 1 1 d . U .
H9 H 0.055770 0.200721 0.450438 0.099 Uiso 1 1 calc R U .
C10 C 0.1527(11) 0.2264(4) 0.4287(11) 0.107(5) Uani 1 1 d . U .
H10 H 0.141356 0.252431 0.444077 0.128 Uiso 1 1 calc R U .
C11 C 0.2238(13) 0.2203(4) 0.4050(13) 0.119(6) Uani 1 1 d . U .
H11 H 0.268222 0.240775 0.411677 0.143 Uiso 1 1 calc R U .
C12 C 0.2306(10) 0.1827(3) 0.3699(10) 0.089(4) Uani 1 1 d . U .
H12 H 0.272738 0.179610 0.345277 0.107 Uiso 1 1 calc R U .
C13 C 0.2284(4) 0.07174(19) 0.4268(3) 0.0236(11) Uani 1 1 d . . .
H13A H 0.184809 0.075935 0.452581 0.028 Uiso 1 1 calc R U .
H13B H 0.227651 0.042774 0.413869 0.028 Uiso 1 1 calc R U .
C14 C 0.3249(4) 0.08402(19) 0.4798(3) 0.0222(11) Uani 1 1 d . . .
H14A H 0.332050 0.113621 0.477486 0.027 Uiso 1 1 calc R U .
H14B H 0.370492 0.070978 0.462759 0.027 Uiso 1 1 calc R U .
C15 C 0.2689(4) 0.10121(19) 0.6030(4) 0.0247(12) Uani 1 1 d . U .
C16 C 0.1914(5) 0.0851(3) 0.6080(6) 0.047(2) Uani 1 1 d . U .
H16 H 0.180744 0.056882 0.603154 0.056 Uiso 1 1 calc R U .
C17 C 0.1284(8) 0.1109(3) 0.6202(9) 0.071(3) Uani 1 1 d . U .
H17 H 0.072552 0.100300 0.620328 0.086 Uiso 1 1 calc R U .
C18 C 0.1458(7) 0.1515(3) 0.6322(7) 0.056(3) Uani 1 1 d . U .
H18 H 0.103651 0.168506 0.642947 0.068 Uiso 1 1 calc R U .
C19 C 0.2231(7) 0.1670(3) 0.6285(7) 0.060(3) Uani 1 1 d . U .
H19 H 0.235510 0.195047 0.637065 0.072 Uiso 1 1 calc R U .
C20 C 0.2850(7) 0.1420(3) 0.6122(7) 0.056(3) Uani 1 1 d . U .
H20 H 0.338110 0.153214 0.607539 0.067 Uiso 1 1 calc R U .
C21 C 0.4591(4) 0.0885(2) 0.6291(3) 0.0257(12) Uani 1 1 d . . .
H21A H 0.503879 0.074215 0.612780 0.031 Uiso 1 1 calc R U .
H21B H 0.461637 0.117563 0.618278 0.031 Uiso 1 1 calc R U .
C22 C 0.4831(4) 0.0824(2) 0.7133(4) 0.0324(14) Uani 1 1 d . . .
H22A H 0.491356 0.053225 0.725353 0.039 Uiso 1 1 calc R U .
H22B H 0.432743 0.092310 0.727947 0.039 Uiso 1 1 calc R U .
C23 C 0.5509(6) 0.1616(3) 0.7669(5) 0.047(2) Uani 1 1 d . . .
C24 C 0.4963(11) 0.1708(5) 0.8094(10) 0.097(5) Uani 1 1 d . . .
H24 H 0.481731 0.151152 0.839472 0.117 Uiso 1 1 calc R U .
C25 C 0.4645(13) 0.2110(6) 0.8043(13) 0.124(7) Uani 1 1 d . . .
H25 H 0.424200 0.217957 0.829177 0.148 Uiso 1 1 calc R U .
C26 C 0.490(2) 0.2405(6) 0.7649(14) 0.160(11) Uani 1 1 d . . .
H26 H 0.477682 0.268204 0.770616 0.192 Uiso 1 1 calc R U .
C27 C 0.5303(14) 0.2293(5) 0.7194(11) 0.116(7) Uani 1 1 d . . .
H27 H 0.536626 0.248353 0.684365 0.140 Uiso 1 1 calc R U .
C28 C 0.5647(10) 0.1907(3) 0.7206(7) 0.072(3) Uani 1 1 d . . .
H28 H 0.597808 0.184229 0.689249 0.087 Uiso 1 1 calc R U .
C29 C 0.6246(6) 0.0917(4) 0.8617(4) 0.0595(19) Uani 1 1 d . U .
C30 C 0.5694(6) 0.0694(4) 0.8899(4) 0.0598(19) Uani 1 1 d . U .
H30 H 0.508791 0.063296 0.858281 0.072 Uiso 1 1 calc R U .
C31 C 0.6018(7) 0.0563(5) 0.9630(5) 0.072(2) Uani 1 1 d . U .
H31 H 0.562554 0.042460 0.982585 0.087 Uiso 1 1 calc R U .
C32 C 0.6901(8) 0.0630(5) 1.0077(6) 0.087(2) Uani 1 1 d . U .
H32 H 0.711511 0.054444 1.058735 0.104 Uiso 1 1 calc R U .
C33 C 0.7476(8) 0.0818(6) 0.9803(6) 0.089(2) Uani 1 1 d . U .
H33 H 0.810663 0.083297 1.009742 0.107 Uiso 1 1 calc R U .
C34 C 0.7146(7) 0.0989(5) 0.9093(5) 0.075(2) Uani 1 1 d . U .
H34 H 0.752832 0.115415 0.892810 0.090 Uiso 1 1 calc R U .
C35 C 0.8000(12) 0.000000 0.8034(10) 0.075(5) Uani 1 2 d S TU P
C36 C 0.7783(9) 0.000000 0.7280(8) 0.047(3) Uani 1 2 d S TU P
H36 H 0.825919 0.000000 0.708668 0.057 Uiso 1 2 calc R U P
C37 C 0.6899(9) 0.000000 0.6782(8) 0.046(3) Uani 1 2 d S TU P
H37 H 0.677621 0.000000 0.625567 0.055 Uiso 1 2 calc R U P
C38 C 0.6199(9) 0.000000 0.7036(8) 0.047(3) Uani 1 2 d S TU P
H38 H 0.558688 0.000000 0.669232 0.056 Uiso 1 2 calc R U P
C39 C 0.6392(10) 0.000000 0.7795(9) 0.057(3) Uani 1 2 d S TU P
H39 H 0.590392 0.000000 0.797443 0.068 Uiso 1 2 calc R U P
C40 C 0.7268(12) 0.000000 0.8307(12) 0.077(5) Uani 1 2 d S TU P
H40 H 0.738517 0.000000 0.883220 0.093 Uiso 1 2 calc R U P
C41 C 0.8936(18) 0.000000 0.8576(18) 0.161(14) Uani 1 2 d S TU P
H41A H 0.905931 0.022113 0.894097 0.242 Uiso 1 1 d R U .
H41B H 0.930115 0.003657 0.826090 0.242 Uiso 0.5 1 d R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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'
F F 0.0211 0.0125 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1183 0.1134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1697 0.1896 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -3.0765 10.1231 '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 P3 176.27(6) . 2_656
P2 Au2 P2 168.08(7) 6 .
C1 P1 C7 106.1(4) . .
C1 P1 C13 108.0(3) . .
C7 P1 C13 103.8(3) . .
C1 P1 Au1 113.7(3) . .
C7 P1 Au1 111.1(3) . .
C13 P1 Au1 113.4(2) . .
C15 P2 C14 103.4(3) . .
C15 P2 C21 105.2(3) . .
C14 P2 C21 103.4(3) . .
C15 P2 Au2 120.4(2) . .
C14 P2 Au2 110.1(2) . .
C21 P2 Au2 112.7(2) . .
C29 P3 C23 107.2(5) . .
C29 P3 C22 107.1(4) . .
C23 P3 C22 104.0(4) . .
C29 P3 Au1 113.3(3) . 2_656
C23 P3 Au1 112.0(3) . 2_656
C22 P3 Au1 112.6(2) . 2_656
F4 P4 F8 90.2(2) . 6
F4 P4 F7 89.9(4) . .
F8 P4 F7 90.4(2) 6 .
F4 P4 F8 90.2(2) . .
F8 P4 F8 179.1(4) 6 .
F7 P4 F8 90.4(2) . .
F4 P4 F5 90.6(3) . .
F8 P4 F5 89.6(2) 6 .
F7 P4 F5 179.5(4) . .
F8 P4 F5 89.6(2) . .
F4 P4 F6 179.9(4) . .
F8 P4 F6 89.8(2) 6 .
F7 P4 F6 90.0(4) . .
F8 P4 F6 89.8(2) . .
F5 P4 F6 89.5(3) . .
F2 P5 F2 178.3(4) 2_656 .
F2 P5 F1 90.5(3) 2_656 2_656
F2 P5 F1 90.7(3) . 2_656
F2 P5 F1 90.7(3) 2_656 .
F2 P5 F1 90.5(3) . .
F1 P5 F1 90.4(4) 2_656 .
F2 P5 F3 89.2(3) 2_656 .
F2 P5 F3 89.6(3) . .
F1 P5 F3 90.1(3) 2_656 .
F1 P5 F3 179.4(4) . .
F2 P5 F3 89.6(3) 2_656 2_656
F2 P5 F3 89.2(3) . 2_656
F1 P5 F3 179.4(4) 2_656 2_656
F1 P5 F3 90.1(3) . 2_656
F3 P5 F3 89.4(5) . 2_656
F11 P6 F11 180.0 5_556 .
F11 P6 F9 90.000(3) 5_556 5_556
F11 P6 F9 90.000(1) . 5_556
F11 P6 F9 90.0 5_556 .
F11 P6 F9 90.000(3) . .
F9 P6 F9 180.0 5_556 .
F11 P6 F10 90.000(1) 5_556 .
F11 P6 F10 90.000(2) . .
F9 P6 F10 90.8(4) 5_556 .
F9 P6 F10 89.2(4) . .
F11 P6 F10 90.000(2) 5_556 5_556
F11 P6 F10 90.0 . 5_556
F9 P6 F10 89.2(4) 5_556 5_556
F9 P6 F10 90.8(4) . 5_556
F10 P6 F10 180.0 . 5_556
C2 C1 C6 119.4(8) . .
C2 C1 P1 117.5(7) . .
C6 C1 P1 122.9(6) . .
C1 C2 C3 120.5(10) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C4 C3 C2 118.8(11) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C5 C4 C3 120.8(9) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 120.8(9) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C1 119.6(8) . .
C5 C6 H6 120.2 . .
C1 C6 H6 120.2 . .
C12 C7 C8 118.3(9) . .
C12 C7 P1 120.1(7) . .
C8 C7 P1 121.5(7) . .
C9 C8 C7 120.2(12) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C10 C9 C8 122.7(12) . .
C10 C9 H9 118.7 . .
C8 C9 H9 118.7 . .
C9 C10 C11 119.5(11) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
C10 C11 C12 119.2(14) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C7 C12 C11 119.2(12) . .
C7 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C14 C13 P1 109.6(4) . .
C14 C13 H13A 109.7 . .
P1 C13 H13A 109.7 . .
C14 C13 H13B 109.7 . .
P1 C13 H13B 109.7 . .
H13A C13 H13B 108.2 . .
C13 C14 P2 110.9(4) . .
C13 C14 H14A 109.5 . .
P2 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
P2 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
C16 C15 C20 120.2(7) . .
C16 C15 P2 119.4(5) . .
C20 C15 P2 120.3(5) . .
C15 C16 C17 118.9(8) . .
C15 C16 H16 120.5 . .
C17 C16 H16 120.5 . .
C18 C17 C16 121.0(8) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C19 C18 C17 119.7(8) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C18 C19 C20 120.2(8) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C15 C20 C19 119.9(7) . .
C15 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C22 C21 P2 110.4(4) . .
C22 C21 H21A 109.6 . .
P2 C21 H21A 109.6 . .
C22 C21 H21B 109.6 . .
P2 C21 H21B 109.6 . .
H21A C21 H21B 108.1 . .
C21 C22 P3 110.3(4) . .
C21 C22 H22A 109.6 . .
P3 C22 H22A 109.6 . .
C21 C22 H22B 109.6 . .
P3 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
C28 C23 C24 119.3(11) . .
C28 C23 P3 122.2(7) . .
C24 C23 P3 118.0(10) . .
C23 C24 C25 116.0(16) . .
C23 C24 H24 122.0 . .
C25 C24 H24 122.0 . .
C26 C25 C24 122.8(15) . .
C26 C25 H25 118.6 . .
C24 C25 H25 118.6 . .
C27 C26 C25 118.0(15) . .
C27 C26 H26 121.0 . .
C25 C26 H26 121.0 . .
C26 C27 C28 122.4(19) . .
C26 C27 H27 118.8 . .
C28 C27 H27 118.8 . .
C23 C28 C27 120.2(13) . .
C23 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C30 C29 C34 118.0(8) . .
C30 C29 P3 123.3(6) . .
C34 C29 P3 118.7(7) . .
C31 C30 C29 120.5(8) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C32 C31 C30 120.3(10) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C33 C32 C31 120.7(10) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C32 C33 C34 119.9(10) . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C33 C34 C29 119.9(10) . .
C33 C34 H34 120.0 . .
C29 C34 H34 120.0 . .
C36 C35 C40 117.5(15) . .
C36 C35 C41 123(2) . .
C40 C35 C41 119(2) . .
C35 C36 C37 122.4(14) . .
C35 C36 H36 118.8 . .
C37 C36 H36 118.8 . .
C38 C37 C36 120.5(14) . .
C38 C37 H37 119.7 . .
C36 C37 H37 119.7 . .
C37 C38 C39 118.7(14) . .
C37 C38 H38 120.7 . .
C39 C38 H38 120.7 . .
C38 C39 C40 122.2(14) . .
C38 C39 H39 118.9 . .
C40 C39 H39 118.9 . .
C39 C40 C35 118.7(17) . .
C39 C40 H40 120.7 . .
C35 C40 H40 120.7 . .
C35 C41 H41A 113.0 . .
C35 C41 H41B 103.6 . .
H41A C41 H41B 109.5 . .
C35 C41 H41A 113.0(10) . 6
H41A C41 H41A 96.8 . 6
H41B C41 H41A 121.2 . 6
C35 C41 H41B 103.6(17) . 6
H41A C41 H41B 121.2 . 6
H41B C41 H41B 14.2 . 6
H41A C41 H41B 109.5 6 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au2 Cl1 3.5115(4) .
Au1 P1 2.3037(16) .
Au1 P3 2.3047(16) 2_656
Au2 P2 2.2996(16) 6
Au2 P2 2.2996(16) .
F1 P5 1.610(6) .
F2 P5 1.605(5) .
F3 P5 1.611(6) .
F4 P4 1.586(6) .
F5 P4 1.605(6) .
F6 P4 1.606(7) .
F7 P4 1.600(6) .
F8 P4 1.601(6) .
F9 P6 1.592(8) .
F10 P6 1.596(7) .
F11 P6 1.542(10) .
P1 C1 1.800(8) .
P1 C7 1.813(7) .
P1 C13 1.822(6) .
P2 C15 1.808(6) .
P2 C14 1.825(6) .
P2 C21 1.832(6) .
P3 C29 1.793(9) .
P3 C23 1.820(9) .
P3 C22 1.833(7) .
C1 C2 1.369(13) .
C1 C6 1.398(11) .
C2 C3 1.401(13) .
C2 H2 0.9500 .
C3 C4 1.384(17) .
C3 H3 0.9500 .
C4 C5 1.349(15) .
C4 H4 0.9500 .
C5 C6 1.381(11) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.340(14) .
C7 C8 1.383(12) .
C8 C9 1.381(16) .
C8 H8 0.9500 .
C9 C10 1.28(2) .
C9 H9 0.9500 .
C10 C11 1.37(2) .
C10 H10 0.9500 .
C11 C12 1.438(17) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.546(8) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.369(9) .
C15 C20 1.375(10) .
C16 C17 1.395(12) .
C16 H16 0.9500 .
C17 C18 1.374(14) .
C17 H17 0.9500 .
C18 C19 1.350(12) .
C18 H18 0.9500 .
C19 C20 1.401(11) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.523(9) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C28 1.377(16) .
C23 C24 1.413(14) .
C24 C25 1.41(2) .
C24 H24 0.9500 .
C25 C26 1.38(3) .
C25 H25 0.9500 .
C26 C27 1.31(3) .
C26 H26 0.9500 .
C27 C28 1.389(17) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.391(12) .
C29 C34 1.401(12) .
C30 C31 1.369(13) .
C30 H30 0.9500 .
C31 C32 1.363(14) .
C31 H31 0.9500 .
C32 C33 1.354(17) .
C32 H32 0.9500 .
C33 C34 1.381(15) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.35(2) .
C35 C40 1.43(3) .
C35 C41 1.46(3) .
C36 C37 1.374(19) .
C36 H36 0.9500 .
C37 C38 1.359(18) .
C37 H37 0.9500 .
C38 C39 1.37(2) .
C38 H38 0.9500 .
C39 C40 1.37(2) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41A 0.9799 6
C41 H41B 0.9801 6
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
C7 P1 C1 C2 81.4(10) .
C13 P1 C1 C2 -167.8(9) .
Au1 P1 C1 C2 -40.9(10) .
C7 P1 C1 C6 -93.8(9) .
C13 P1 C1 C6 17.1(10) .
Au1 P1 C1 C6 143.9(8) .
C6 C1 C2 C3 1(2) .
P1 C1 C2 C3 -173.9(12) .
C1 C2 C3 C4 -2(2) .
C2 C3 C4 C5 2(2) .
C3 C4 C5 C6 -1(2) .
C4 C5 C6 C1 0.0(18) .
C2 C1 C6 C5 -0.2(16) .
P1 C1 C6 C5 174.9(8) .
C1 P1 C7 C12 -131.7(11) .
C13 P1 C7 C12 114.5(11) .
Au1 P1 C7 C12 -7.8(11) .
C1 P1 C7 C8 52.1(9) .
C13 P1 C7 C8 -61.6(9) .
Au1 P1 C7 C8 176.1(8) .
C12 C7 C8 C9 0.2(19) .
P1 C7 C8 C9 176.4(10) .
C7 C8 C9 C10 -1(2) .
C8 C9 C10 C11 -5(3) .
C9 C10 C11 C12 11(3) .
C8 C7 C12 C11 6(2) .
P1 C7 C12 C11 -170.8(13) .
C10 C11 C12 C7 -11(3) .
C1 P1 C13 C14 176.6(5) .
C7 P1 C13 C14 -71.1(5) .
Au1 P1 C13 C14 49.7(5) .
P1 C13 C14 P2 159.2(3) .
C15 P2 C14 C13 -67.8(5) .
C21 P2 C14 C13 -177.3(4) .
Au2 P2 C14 C13 62.0(4) .
C14 P2 C15 C16 105.9(7) .
C21 P2 C15 C16 -146.0(7) .
Au2 P2 C15 C16 -17.4(8) .
C14 P2 C15 C20 -69.1(8) .
C21 P2 C15 C20 39.0(8) .
Au2 P2 C15 C20 167.6(7) .
C20 C15 C16 C17 1.9(15) .
P2 C15 C16 C17 -173.1(9) .
C15 C16 C17 C18 -4(2) .
C16 C17 C18 C19 3(2) .
C17 C18 C19 C20 0(2) .
C16 C15 C20 C19 1.5(16) .
P2 C15 C20 C19 176.5(9) .
C18 C19 C20 C15 -2.7(19) .
C15 P2 C21 C22 65.9(6) .
C14 P2 C21 C22 174.1(5) .
Au2 P2 C21 C22 -67.2(5) .
P2 C21 C22 P3 -169.9(4) .
C29 P3 C22 C21 -167.0(6) .
C23 P3 C22 C21 79.7(6) .
Au1 P3 C22 C21 -41.9(6) 2_656
C29 P3 C23 C28 144.1(9) .
C22 P3 C23 C28 -102.7(10) .
Au1 P3 C23 C28 19.2(10) 2_656
C29 P3 C23 C24 -44.1(11) .
C22 P3 C23 C24 69.1(10) .
Au1 P3 C23 C24 -169.0(9) 2_656
C28 C23 C24 C25 -4(2) .
P3 C23 C24 C25 -176.2(13) .
C23 C24 C25 C26 -4(3) .
C24 C25 C26 C27 13(4) .
C25 C26 C27 C28 -13(4) .
C24 C23 C28 C27 4(2) .
P3 C23 C28 C27 176.0(13) .
C26 C27 C28 C23 5(3) .
C23 P3 C29 C30 96.6(12) .
C22 P3 C29 C30 -14.5(13) .
Au1 P3 C29 C30 -139.3(10) 2_656
C23 P3 C29 C34 -86.4(12) .
C22 P3 C29 C34 162.5(11) .
Au1 P3 C29 C34 37.7(13) 2_656
C34 C29 C30 C31 2(2) .
P3 C29 C30 C31 179.4(11) .
C29 C30 C31 C32 -4(2) .
C30 C31 C32 C33 -2(3) .
C31 C32 C33 C34 8(3) .
C32 C33 C34 C29 -9(3) .
C30 C29 C34 C33 4(2) .
P3 C29 C34 C33 -173.2(13) .
C40 C35 C36 C37 0.000(8) .
C41 C35 C36 C37 180.000(7) .
C35 C36 C37 C38 0.000(8) .
C36 C37 C38 C39 0.000(8) .
C37 C38 C39 C40 0.000(10) .
C38 C39 C40 C35 0.000(10) .
C36 C35 C40 C39 0.000(8) .
C41 C35 C40 C39 180.000(8) .
