#------------------------------------------------------------------------------
#$Date: 2016-03-22 14:03:27 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178984 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/07/4120789.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_4120789
loop_
_publ_author_name
'Nicolas Lassauque'
'Pauline Gualco'
'Sonia Mallet-Ladeira'
'Karinne Miqueu'
'Abderrahmane Amgoune'
'Didier Bourissou'
_publ_section_title
;
 Activation of a σ-SnSn Bond at Copper, Followed by Double Addition to an
 Alkyne
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13827
_journal_page_last               13834
_journal_paper_doi               10.1021/ja405516j
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C40 H40 Au P2 Sn2, C32 H12 B F24'
_chemical_formula_sum            'C72 H52 Au B F24 P2 Sn2'
_chemical_formula_weight         1880.23
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-08
_cell_angle_alpha                90.00
_cell_angle_beta                 90.602(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.7034(9)
_cell_length_b                   11.9656(5)
_cell_length_c                   28.3255(12)
_cell_measurement_reflns_used    9675
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.42
_cell_volume                     7355.6(5)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            115170
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         5.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.808
_exptl_absorpt_correction_T_max  0.6945
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       block
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.521
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1689
_refine_ls_number_reflns         22220
_refine_ls_number_restraints     2350
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0382P)²+13.9580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                15397
_reflns_number_total             22220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja405516j_si_002_2.cif
_cod_data_source_block           2
_cod_database_code               4120789
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.748117(6) 0.749693(12) 0.543169(5) 0.02978(4) Uani 1 1 d . . .
Sn1 Sn 0.790671(12) 0.87388(3) 0.612800(10) 0.03810(7) Uani 1 1 d . . .
Sn2 Sn 0.701806(12) 0.63448(2) 0.613620(10) 0.03622(7) Uani 1 1 d . . .
P1 P 0.79645(4) 0.88185(9) 0.49183(3) 0.0316(2) Uani 1 1 d . . .
P2 P 0.70277(4) 0.60934(9) 0.49373(4) 0.0333(2) Uani 1 1 d . . .
C1 C 0.8378(2) 0.8032(6) 0.67222(17) 0.0635(14) Uani 1 1 d . . .
H1A H 0.8659 0.7445 0.6615 0.095 Uiso 1 1 calc R . .
H1B H 0.8078 0.7710 0.6939 0.095 Uiso 1 1 calc R . .
H1C H 0.8615 0.8616 0.6885 0.095 Uiso 1 1 calc R . .
C2 C 0.7251(2) 0.9960(5) 0.63506(19) 0.0609(14) Uani 1 1 d . . .
H2A H 0.6916 0.9589 0.6519 0.091 Uiso 1 1 calc R . .
H2B H 0.7082 1.0350 0.6074 0.091 Uiso 1 1 calc R . .
H2C H 0.7453 1.0501 0.6561 0.091 Uiso 1 1 calc R . .
C3 C 0.85896(17) 0.9612(3) 0.57199(15) 0.0377(9) Uani 1 1 d . . .
C4 C 0.9047(2) 1.0249(4) 0.59408(18) 0.0499(11) Uani 1 1 d . . .
H4 H 0.9074 1.0257 0.6276 0.060 Uiso 1 1 calc R . .
C5 C 0.9460(2) 1.0869(4) 0.5682(2) 0.0566(13) Uani 1 1 d . . .
H5 H 0.9769 1.1297 0.5840 0.068 Uiso 1 1 calc R . .
C6 C 0.9427(2) 1.0870(4) 0.5199(2) 0.0529(12) Uani 1 1 d . . .
H6 H 0.9711 1.1303 0.5024 0.063 Uiso 1 1 calc R . .
C7 C 0.89815(19) 1.0244(4) 0.49633(17) 0.0453(10) Uani 1 1 d . . .
H7 H 0.8960 1.0247 0.4628 0.054 Uiso 1 1 calc R . .
C8 C 0.85654(16) 0.9609(3) 0.52255(14) 0.0344(8) Uani 1 1 d . . .
C9 C 0.74273(17) 0.9879(3) 0.47089(13) 0.0346(8) Uani 1 1 d . . .
C10 C 0.69044(19) 1.0086(4) 0.49742(17) 0.0500(11) Uani 1 1 d . . .
H10 H 0.6823 0.9640 0.5244 0.060 Uiso 1 1 calc R . .
C11 C 0.6502(2) 1.0934(5) 0.4851(2) 0.0673(15) Uani 1 1 d . . .
H11 H 0.6148 1.1073 0.5036 0.081 Uiso 1 1 calc R . .
C12 C 0.6614(3) 1.1572(5) 0.4460(2) 0.0693(16) Uani 1 1 d . . .
H12 H 0.6335 1.2150 0.4373 0.083 Uiso 1 1 calc R . .
C13 C 0.7127(3) 1.1384(5) 0.4194(2) 0.0635(14) Uani 1 1 d . . .
H13 H 0.7202 1.1831 0.3923 0.076 Uiso 1 1 calc R . .
C14 C 0.7537(2) 1.0545(4) 0.43175(16) 0.0489(11) Uani 1 1 d . . .
H14 H 0.7895 1.0425 0.4134 0.059 Uiso 1 1 calc R . .
C15 C 0.83333(18) 0.8211(4) 0.44079(15) 0.0385(9) Uani 1 1 d . . .
C16 C 0.8021(2) 0.8093(4) 0.39803(15) 0.0487(11) Uani 1 1 d . . .
H16 H 0.7619 0.8394 0.3942 0.058 Uiso 1 1 calc R . .
C17 C 0.8299(3) 0.7533(4) 0.3609(2) 0.0669(16) Uani 1 1 d . . .
H17 H 0.8085 0.7454 0.3317 0.080 Uiso 1 1 calc R . .
C18 C 0.8876(3) 0.7097(5) 0.3660(2) 0.077(2) Uani 1 1 d . . .
H18 H 0.9065 0.6733 0.3401 0.092 Uiso 1 1 calc R . .
C19 C 0.9187(3) 0.7183(5) 0.4087(3) 0.0749(19) Uani 1 1 d . . .
H19 H 0.9584 0.6859 0.4124 0.090 Uiso 1 1 calc R . .
C20 C 0.8916(2) 0.7747(4) 0.4464(2) 0.0553(13) Uani 1 1 d . . .
H20 H 0.9130 0.7813 0.4757 0.066 Uiso 1 1 calc R . .
C21 C 0.66973(17) 0.6663(3) 0.43988(14) 0.0357(8) Uani 1 1 d . . .
C22 C 0.6328(2) 0.7601(4) 0.44483(19) 0.0538(12) Uani 1 1 d . . .
H22 H 0.6255 0.7897 0.4754 0.065 Uiso 1 1 calc R . .
C23 C 0.6066(3) 0.8106(5) 0.4056(2) 0.0700(16) Uani 1 1 d . . .
H23 H 0.5810 0.8744 0.4094 0.084 Uiso 1 1 calc R . .
C24 C 0.6172(3) 0.7689(5) 0.3611(2) 0.0621(14) Uani 1 1 d . . .
H24 H 0.5996 0.8042 0.3342 0.074 Uiso 1 1 calc R . .
C26 C 0.6797(2) 0.6242(4) 0.39503(16) 0.0447(10) Uani 1 1 d . . .
H26 H 0.7046 0.5597 0.3910 0.054 Uiso 1 1 calc R . .
C27 C 0.75747(18) 0.4997(3) 0.47962(16) 0.0396(9) Uani 1 1 d . . .
C28 C 0.8051(2) 0.5198(4) 0.44866(19) 0.0528(12) Uani 1 1 d . . .
H28 H 0.8079 0.5902 0.4333 0.063 Uiso 1 1 calc R . .
C29 C 0.8490(2) 0.4376(5) 0.4398(2) 0.0683(16) Uani 1 1 d . . .
H29 H 0.8810 0.4513 0.4179 0.082 Uiso 1 1 calc R . .
C30 C 0.8460(3) 0.3380(5) 0.4627(2) 0.0737(17) Uani 1 1 d . . .
H30 H 0.8763 0.2824 0.4568 0.088 Uiso 1 1 calc R . .
C31 C 0.7998(3) 0.3164(5) 0.4941(2) 0.0735(17) Uani 1 1 d . . .
H31 H 0.7986 0.2469 0.5103 0.088 Uiso 1 1 calc R . .
C32 C 0.7551(2) 0.3966(4) 0.5023(2) 0.0576(13) Uani 1 1 d . . .
H32 H 0.7225 0.3810 0.5234 0.069 Uiso 1 1 calc R . .
C33 C 0.64010(18) 0.5380(3) 0.52299(15) 0.0396(9) Uani 1 1 d . . .
C25 C 0.6534(2) 0.6763(5) 0.35601(17) 0.0559(13) Uani 1 1 d . . .
H25 H 0.6605 0.6473 0.3253 0.067 Uiso 1 1 calc R . .
C35 C 0.5531(2) 0.4145(5) 0.5179(2) 0.0603(14) Uani 1 1 d . . .
H35 H 0.5262 0.3683 0.4998 0.072 Uiso 1 1 calc R . .
C36 C 0.5450(2) 0.4239(4) 0.5659(2) 0.0558(13) Uani 1 1 d . . .
H36 H 0.5123 0.3851 0.5807 0.067 Uiso 1 1 calc R . .
C37 C 0.58436(19) 0.4897(4) 0.59259(17) 0.0459(10) Uani 1 1 d . . .
H37 H 0.5782 0.4959 0.6256 0.055 Uiso 1 1 calc R . .
C38 C 0.63317(17) 0.5474(3) 0.57170(15) 0.0369(9) Uani 1 1 d . . .
C39 C 0.6561(2) 0.7076(5) 0.67253(16) 0.0560(12) Uani 1 1 d . . .
H39A H 0.6377 0.6485 0.6917 0.084 Uiso 1 1 calc R . .
H39B H 0.6237 0.7582 0.6612 0.084 Uiso 1 1 calc R . .
H39C H 0.6860 0.7495 0.6917 0.084 Uiso 1 1 calc R . .
C40 C 0.7674(2) 0.5130(5) 0.6373(2) 0.0631(14) Uani 1 1 d . . .
H40A H 0.8014 0.5506 0.6538 0.095 Uiso 1 1 calc R . .
H40B H 0.7834 0.4720 0.6101 0.095 Uiso 1 1 calc R . .
H40C H 0.7474 0.4606 0.6589 0.095 Uiso 1 1 calc R . .
B1 B 0.5000 0.0489(5) 0.2500 0.0278(11) Uani 1 2 d S . .
C400 C 0.50422(15) 0.1258(3) 0.29766(13) 0.0293(7) Uani 1 1 d . A .
C41 C 0.48099(16) 0.0908(3) 0.34100(13) 0.0327(8) Uani 1 1 d . . .
H41 H 0.4603 0.0209 0.3426 0.039 Uiso 1 1 calc R . .
C42 C 0.48699(17) 0.1544(4) 0.38178(14) 0.0373(9) Uani 1 1 d . A .
C46 C 0.4601(3) 0.1145(5) 0.42683(18) 0.0632(8) Uani 1 1 d U . .
F1 F 0.4789(3) 0.0112(7) 0.4366(2) 0.0662(9) Uani 0.47 1 d PU A 1
F2 F 0.3997(4) 0.1156(7) 0.4252(3) 0.0653(10) Uani 0.47 1 d PU A 1
F3 F 0.4775(4) 0.1774(7) 0.4653(3) 0.0652(11) Uani 0.47 1 d PU A 1
F1' F 0.4466(3) 0.0030(6) 0.4275(2) 0.0664(9) Uani 0.53 1 d PU A 2
F2' F 0.4034(3) 0.1609(6) 0.4358(2) 0.0647(10) Uani 0.53 1 d PU A 2
F3' F 0.4939(3) 0.1329(6) 0.4649(3) 0.0660(10) Uani 0.53 1 d PU A 2
C43 C 0.51639(19) 0.2573(4) 0.38109(15) 0.0405(9) Uani 1 1 d . . .
H43 H 0.5199 0.3017 0.4088 0.049 Uiso 1 1 calc R A .
C44 C 0.54039(18) 0.2932(4) 0.33879(15) 0.0385(9) Uani 1 1 d . A .
C47 C 0.5737(3) 0.4017(5) 0.3372(2) 0.0598(14) Uani 1 1 d . . .
F4 F 0.5484(4) 0.4839(6) 0.3577(5) 0.093(3) Uani 0.56 1 d PU A 1
F5 F 0.6291(4) 0.3931(6) 0.3636(4) 0.103(2) Uani 0.56 1 d PU A 1
F6 F 0.5943(5) 0.4313(8) 0.2969(3) 0.098(3) Uani 0.56 1 d PU A 1
F4' F 0.5785(7) 0.4488(10) 0.3785(4) 0.098(3) Uani 0.44 1 d PU A 2
F5' F 0.6208(4) 0.4042(10) 0.3129(6) 0.088(3) Uani 0.44 1 d PU A 2
F6' F 0.5345(5) 0.4791(7) 0.3151(5) 0.095(2) Uani 0.44 1 d PU A 2
C45 C 0.53450(17) 0.2291(3) 0.29836(14) 0.0334(8) Uani 1 1 d . . .
H45 H 0.5517 0.2563 0.2699 0.040 Uiso 1 1 calc R A .
C48 C 0.43720(17) -0.0280(3) 0.25260(13) 0.0309(8) Uani 1 1 d . B .
C49 C 0.38078(16) 0.0106(3) 0.23509(13) 0.0323(8) Uani 1 1 d . . .
H49 H 0.3793 0.0804 0.2192 0.039 Uiso 1 1 calc R . .
C50 C 0.32667(17) -0.0499(4) 0.24022(14) 0.0367(9) Uani 1 1 d . B .
C54 C 0.2678(2) -0.0025(5) 0.22170(17) 0.0489(11) Uani 1 1 d . . .
F7 F 0.2556(3) 0.0963(8) 0.2424(3) 0.0809(12) Uani 0.53 1 d PU B 1
F8 F 0.2710(3) 0.0194(7) 0.1757(3) 0.0811(13) Uani 0.53 1 d PU B 1
F9 F 0.2198(3) -0.0686(7) 0.2286(3) 0.0829(13) Uani 0.53 1 d PU B 1
F7' F 0.2669(4) 0.1110(9) 0.2177(3) 0.0817(13) Uani 0.47 1 d PU B 2
F8' F 0.2526(4) -0.0341(8) 0.1793(3) 0.0837(13) Uani 0.47 1 d PU B 2
F9' F 0.2192(3) -0.0184(8) 0.2500(3) 0.0800(13) Uani 0.47 1 d PU B 2
C51 C 0.3264(2) -0.1519(4) 0.26228(16) 0.0454(10) Uani 1 1 d . . .
H51 H 0.2894 -0.1935 0.2654 0.054 Uiso 1 1 calc R B .
C52 C 0.3818(2) -0.1921(4) 0.27991(17) 0.0466(11) Uani 1 1 d . B .
C55 C 0.3794(8) -0.299(2) 0.3032(10) 0.069(4) Uani 0.60 1 d PU B 1
F10 F 0.3480(6) -0.3804(7) 0.2803(5) 0.126(3) Uani 0.60 1 d PU B 1
F11 F 0.3547(6) -0.2973(10) 0.3461(4) 0.108(4) Uani 0.60 1 d PU B 1
F12 F 0.4376(4) -0.3425(9) 0.3127(5) 0.108(4) Uani 0.60 1 d PU B 1
C55' C 0.3918(18) -0.308(4) 0.308(2) 0.097(7) Uani 0.40 1 d PU B 2
F10' F 0.4067(13) -0.3792(13) 0.2797(9) 0.166(7) Uani 0.40 1 d PU B 2
F11' F 0.3392(9) -0.3396(19) 0.3200(10) 0.140(7) Uani 0.40 1 d PU B 2
F12' F 0.4201(15) -0.291(2) 0.3438(9) 0.201(9) Uani 0.40 1 d PU B 2
C53 C 0.43578(19) -0.1308(3) 0.27541(15) 0.0390(9) Uani 1 1 d . . .
H53 H 0.4730 -0.1602 0.2883 0.047 Uiso 1 1 calc R B .
B2 B -0.0073(5) 0.4222(10) 0.2537(3) 0.0280(19) Uani 0.2471(13) 1 d PGDU C -1
C57 C 0.0349(3) 0.5121(7) 0.2919(3) 0.028(2) Uani 0.2471(13) 1 d PGDU C -1
C58 C 0.0688(3) 0.6066(7) 0.2802(3) 0.034(3) Uani 0.2471(13) 1 d PGDU C -1
H58 H 0.0713 0.6298 0.2482 0.040 Uiso 0.2471(13) 1 calc PR C -1
C59 C 0.0990(3) 0.6671(5) 0.3153(3) 0.044(2) Uani 0.2471(13) 1 d PGDU C -1
C60 C 0.0954(3) 0.6332(6) 0.3621(3) 0.040(3) Uani 0.2471(13) 1 d PGDU C -1
H60 H 0.1161 0.6745 0.3862 0.048 Uiso 0.2471(13) 1 calc PR C -1
C61 C 0.0616(3) 0.5387(6) 0.3738(3) 0.043(3) Uani 0.2471(13) 1 d PGDU C -1
C62 C 0.0313(3) 0.4782(7) 0.3387(3) 0.033(3) Uani 0.2471(13) 1 d PGDU C -1
H62 H 0.0082 0.4136 0.3467 0.039 Uiso 0.2471(13) 1 calc PR C -1
C81 C 0.1340(4) 0.7546(6) 0.3093(3) 0.055(3) Uani 0.2471(13) 1 d PGDU C -1
F13 F 0.1744(4) 0.7312(7) 0.2704(3) 0.058(3) Uani 0.2471(13) 1 d PGDU C -1
F14 F 0.1070(5) 0.8390(6) 0.2958(4) 0.068(4) Uani 0.2471(13) 1 d PGDU C -1
F15 F 0.1798(4) 0.7828(7) 0.3345(4) 0.074(5) Uani 0.2471(13) 1 d PGDU C -1
C82 C 0.0646(4) 0.4695(8) 0.4248(3) 0.059(3) Uani 0.2471(13) 1 d PGDU C -1
F16 F 0.0623(5) 0.5626(10) 0.4571(3) 0.101(5) Uani 0.2471(13) 1 d PGDU C -1
F17 F 0.0105(4) 0.4367(9) 0.4360(3) 0.067(4) Uani 0.2471(13) 1 d PGDU C -1
F18 F 0.1060(5) 0.4091(9) 0.4330(4) 0.069(4) Uani 0.2471(13) 1 d PGDU C -1
C63 C -0.0567(9) 0.3533(16) 0.2748(10) 0.026(2) Uani 0.2471(13) 1 d PGDU C -1
C64 C -0.0404(7) 0.2546(14) 0.2976(9) 0.034(3) Uani 0.2471(13) 1 d PGDU C -1
H64 H 0.0006 0.2273 0.2957 0.041 Uiso 0.2471(13) 1 calc PR C -1
C65 C -0.0840(8) 0.1959(11) 0.3233(7) 0.042(3) Uani 0.2471(13) 1 d PGDU C -1
C66 C -0.1440(8) 0.2360(16) 0.3261(7) 0.038(4) Uani 0.2471(13) 1 d PGDU C -1
H66 H -0.1738 0.1958 0.3436 0.045 Uiso 0.2471(13) 1 calc PR C -1
C67 C -0.1603(8) 0.3347(19) 0.3033(9) 0.032(3) Uani 0.2471(13) 1 d PGDU C -1
C68 C -0.1166(10) 0.3934(17) 0.2777(10) 0.028(3) Uani 0.2471(13) 1 d PGDU C -1
H68 H -0.1278 0.4608 0.2621 0.034 Uiso 0.2471(13) 1 calc PR C -1
C83 C -0.0722(8) 0.087(2) 0.3423(8) 0.050(3) Uani 0.2471(13) 1 d PDU C -1
F19 F -0.0309(8) 0.0208(15) 0.3179(5) 0.051(3) Uani 0.2471(13) 1 d PDU C -1
F20 F -0.0805(6) 0.0081(10) 0.3793(4) 0.044(2) Uani 0.2471(13) 1 d PDU C -1
F21 F -0.1198(7) 0.0443(13) 0.3138(7) 0.078(4) Uani 0.2471(13) 1 d PDU C -1
C84 C -0.2253(12) 0.372(2) 0.3054(6) 0.041(3) Uani 0.2471(13) 1 d PDU C -1
F22 F -0.2507(7) 0.3563(14) 0.3440(5) 0.062(4) Uani 0.2471(13) 1 d PDU C -1
F23 F -0.2264(10) 0.4939(16) 0.3026(7) 0.061(4) Uani 0.2471(13) 1 d PDU C -1
F24 F -0.2596(10) 0.3441(17) 0.2711(7) 0.067(5) Uani 0.2471(13) 1 d PDU C -1
C69 C -0.0269(6) 0.4967(10) 0.2054(4) 0.029(2) Uani 0.2471(13) 1 d PGDU C -1
C70 C -0.0568(6) 0.5948(10) 0.2180(4) 0.038(3) Uani 0.2471(13) 1 d PGDU C -1
H70 H -0.0555 0.6198 0.2498 0.045 Uiso 0.2471(13) 1 calc PR C -1
C71 C -0.0886(6) 0.6564(9) 0.1840(4) 0.053(3) Uani 0.2471(13) 1 d PGDU C -1
C72 C -0.0905(6) 0.6199(10) 0.1374(4) 0.054(3) Uani 0.2471(13) 1 d PGDU C -1
H72 H -0.1123 0.6620 0.1142 0.065 Uiso 0.2471(13) 1 calc PR C -1
C73 C -0.0606(7) 0.5218(11) 0.1248(4) 0.049(3) Uani 0.2471(13) 1 d PGDU C -1
C74 C -0.0288(6) 0.4602(10) 0.1588(4) 0.036(3) Uani 0.2471(13) 1 d PGDU C -1
H74 H -0.0083 0.3932 0.1502 0.044 Uiso 0.2471(13) 1 calc PR C -1
C85 C -0.1185(7) 0.7587(14) 0.1810(7) 0.077(3) Uani 0.2471(13) 1 d PDU C -1
F25 F -0.0658(7) 0.8158(11) 0.1868(7) 0.095(4) Uani 0.2471(13) 1 d PDU C -1
F27 F -0.1563(8) 0.8344(16) 0.1981(8) 0.107(5) Uani 0.2471(13) 1 d PDU C -1
F26 F -0.1469(9) 0.7547(13) 0.1383(6) 0.124(5) Uani 0.2471(13) 1 d PDU C -1
C86 C -0.0627(11) 0.497(2) 0.0800(9) 0.071(4) Uani 0.2471(13) 1 d PDU C -1
F28 F -0.0438(12) 0.5712(18) 0.0464(6) 0.134(5) Uani 0.2471(13) 1 d PDU C -1
F29 F -0.0278(10) 0.3949(18) 0.0640(7) 0.092(4) Uani 0.2471(13) 1 d PDU C -1
F30 F -0.1181(7) 0.4636(17) 0.0604(6) 0.099(5) Uani 0.2471(13) 1 d PDU C -1
C75 C 0.0550(9) 0.3441(16) 0.2274(10) 0.028(2) Uani 0.2471(13) 1 d PGDU C -1
C76 C 0.0429(7) 0.2411(15) 0.2066(9) 0.031(3) Uani 0.2471(13) 1 d PGDU C -1
H76 H 0.0028 0.2097 0.2082 0.037 Uiso 0.2471(13) 1 calc PR C -1
C77 C 0.0896(8) 0.1840(12) 0.1836(7) 0.035(2) Uani 0.2471(13) 1 d PGDU C -1
C78 C 0.1483(7) 0.2299(16) 0.1813(7) 0.035(3) Uani 0.2471(13) 1 d PGDU C -1
H78 H 0.1802 0.1909 0.1656 0.042 Uiso 0.2471(13) 1 calc PR C -1
C79 C 0.1604(8) 0.3330(19) 0.2021(10) 0.038(3) Uani 0.2471(13) 1 d PGDU C -1
C80 C 0.1137(11) 0.3901(17) 0.2251(11) 0.032(3) Uani 0.2471(13) 1 d PGDU C -1
H80 H 0.1219 0.4605 0.2393 0.038 Uiso 0.2471(13) 1 calc PR C -1
C87 C 0.0757(7) 0.069(2) 0.1652(6) 0.050(3) Uani 0.2471(13) 1 d PDU C -1
F31 F 0.0177(6) 0.0462(16) 0.1628(7) 0.074(4) Uani 0.2471(13) 1 d PDU C -1
F32 F 0.0919(10) 0.0159(15) 0.2037(5) 0.079(4) Uani 0.2471(13) 1 d PDU C -1
F33 F 0.1094(6) 0.0382(12) 0.1297(5) 0.050(3) Uani 0.2471(13) 1 d PDU C -1
C88 C 0.2200(13) 0.384(2) 0.1975(8) 0.047(3) Uani 0.2471(13) 1 d PDU C -1
F34 F 0.2635(6) 0.3155(14) 0.1741(7) 0.078(4) Uani 0.2471(13) 1 d PDU C -1
F35 F 0.2195(11) 0.485(2) 0.1771(8) 0.056(4) Uani 0.2471(13) 1 d PDU C -1
F36 F 0.2456(10) 0.4060(19) 0.2438(7) 0.064(4) Uani 0.2471(13) 1 d PDU C -1
B2' B 0.0039(9) 0.4154(11) 0.2500(7) 0.0242(19) Uani 0.2529(13) 1 d PDU C -2
C57' C 0.0019(9) 0.3346(12) 0.1978(4) 0.031(3) Uani 0.2529(13) 1 d PGDU C -2
C58' C -0.0234(8) 0.3673(10) 0.1547(5) 0.025(3) Uani 0.2529(13) 1 d PGDU C -2
H58' H -0.0467 0.4344 0.1525 0.030 Uiso 0.2529(13) 1 calc PR C -2
C59' C -0.0147(8) 0.3020(10) 0.1147(4) 0.028(3) Uani 0.2529(13) 1 d PGDU C -2
C60' C 0.0194(7) 0.2039(10) 0.1179(3) 0.029(3) Uani 0.2529(13) 1 d PGDU C -2
H60' H 0.0254 0.1592 0.0906 0.035 Uiso 0.2529(13) 1 calc PR C -2
C61' C 0.0448(6) 0.1711(10) 0.1610(4) 0.037(2) Uani 0.2529(13) 1 d PGDU C -2
C62' C 0.0360(7) 0.2365(12) 0.2009(4) 0.032(3) Uani 0.2529(13) 1 d PGDU C -2
H62' H 0.0533 0.2141 0.2304 0.038 Uiso 0.2529(13) 1 calc PR C -2
C81' C -0.0344(10) 0.3526(15) 0.0732(6) 0.051(4) Uani 0.2529(13) 1 d PDU C -2
F13' F -0.0222(10) 0.4669(13) 0.0664(7) 0.070(4) Uani 0.2529(13) 1 d PDU C -2
F14' F -0.0214(11) 0.308(2) 0.0338(7) 0.077(5) Uani 0.2529(13) 1 d PDU C -2
F15' F -0.0975(8) 0.3556(18) 0.0745(6) 0.075(4) Uani 0.2529(13) 1 d PDU C -2
C82' C 0.0758(8) 0.0498(15) 0.1605(6) 0.057(3) Uani 0.2529(13) 1 d PDU C -2
F16' F 0.0446(8) 0.0404(11) 0.1201(5) 0.115(4) Uani 0.2529(13) 1 d PDU C -2
F17' F 0.1336(6) 0.0747(15) 0.1552(8) 0.090(4) Uani 0.2529(13) 1 d PDU C -2
F18' F 0.0535(9) -0.0060(14) 0.1950(6) 0.073(4) Uani 0.2529(13) 1 d PDU C -2
C63' C 0.0607(7) 0.4874(17) 0.2539(9) 0.029(2) Uani 0.2529(13) 1 d PGDU C -2
C64' C 0.1152(9) 0.4527(16) 0.2330(10) 0.035(3) Uani 0.2529(13) 1 d PGDU C -2
H64' H 0.1158 0.3867 0.2144 0.042 Uiso 0.2529(13) 1 calc PR C -2
C65' C 0.1688(7) 0.5147(14) 0.2395(8) 0.042(3) Uani 0.2529(13) 1 d PGDU C -2
C66' C 0.1680(6) 0.6112(12) 0.2667(6) 0.047(3) Uani 0.2529(13) 1 d PGDU C -2
H66' H 0.2046 0.6535 0.2711 0.057 Uiso 0.2529(13) 1 calc PR C -2
C67' C 0.1135(7) 0.6459(11) 0.2876(6) 0.048(3) Uani 0.2529(13) 1 d PGDU C -2
C68' C 0.0599(6) 0.5839(14) 0.2811(7) 0.038(3) Uani 0.2529(13) 1 d PGDU C -2
H68' H 0.0227 0.6076 0.2954 0.045 Uiso 0.2529(13) 1 calc PR C -2
C83' C 0.2245(10) 0.4734(18) 0.2184(9) 0.052(3) Uani 0.2529(13) 1 d PDU C -2
F19' F 0.2352(8) 0.3601(16) 0.2217(8) 0.072(4) Uani 0.2529(13) 1 d PDU C -2
F20' F 0.2360(9) 0.482(2) 0.1696(7) 0.072(4) Uani 0.2529(13) 1 d PDU C -2
F21' F 0.2784(7) 0.5115(17) 0.2362(6) 0.084(4) Uani 0.2529(13) 1 d PDU C -2
C84' C 0.1213(10) 0.768(2) 0.2949(8) 0.060(3) Uani 0.2529(13) 1 d PDU C -2
F22' F 0.1509(8) 0.7734(12) 0.2564(6) 0.097(4) Uani 0.2529(13) 1 d PDU C -2
F23' F 0.1601(7) 0.8034(18) 0.3343(7) 0.061(4) Uani 0.2529(13) 1 d PDU C -2
F24' F 0.0846(8) 0.8490(17) 0.2918(7) 0.070(4) Uani 0.2529(13) 1 d PDU C -2
C69' C -0.0030(9) 0.3327(12) 0.2956(4) 0.028(2) Uani 0.2529(13) 1 d PGDU C -2
C70' C 0.0199(9) 0.3809(11) 0.3369(5) 0.033(3) Uani 0.2529(13) 1 d PGDU C -2
H70' H 0.0372 0.4538 0.3361 0.040 Uiso 0.2529(13) 1 calc PR C -2
C71' C 0.0174(8) 0.3225(12) 0.3792(4) 0.041(3) Uani 0.2529(13) 1 d PGDU C -2
C72' C -0.0079(7) 0.2159(11) 0.3804(4) 0.045(3) Uani 0.2529(13) 1 d PGDU C -2
H72' H -0.0096 0.1760 0.4093 0.055 Uiso 0.2529(13) 1 calc PR C -2
C73' C -0.0308(6) 0.1677(10) 0.3391(4) 0.041(2) Uani 0.2529(13) 1 d PGDU C -2
C74' C -0.0284(8) 0.2260(12) 0.2968(4) 0.035(3) Uani 0.2529(13) 1 d PGDU C -2
H74' H -0.0440 0.1931 0.2686 0.042 Uiso 0.2529(13) 1 calc PR C -2
C85' C 0.0456(8) 0.3515(16) 0.4248(7) 0.045(3) Uani 0.2529(13) 1 d PDU C -2
F25' F 0.0514(8) 0.4672(13) 0.4268(6) 0.061(3) Uani 0.2529(13) 1 d PDU C -2
F27' F 0.1009(6) 0.3174(14) 0.4377(5) 0.053(4) Uani 0.2529(13) 1 d PDU C -2
F26' F 0.0098(10) 0.327(2) 0.4638(8) 0.070(5) Uani 0.2529(13) 1 d PDU C -2
C86' C -0.0599(10) 0.0740(18) 0.3459(7) 0.053(3) Uani 0.2529(13) 1 d PDU C -2
F28' F -0.0621(6) 0.0940(10) 0.3945(4) 0.095(4) Uani 0.2529(13) 1 d PDU C -2
F29' F -0.1193(7) 0.0125(13) 0.3503(6) 0.061(3) Uani 0.2529(13) 1 d PDU C -2
F30' F -0.0291(7) -0.0256(12) 0.3323(7) 0.072(3) Uani 0.2529(13) 1 d PDU C -2
C75' C -0.0667(8) 0.4897(17) 0.2482(10) 0.034(2) Uani 0.2529(13) 1 d PGDU C -2
C76' C -0.1202(9) 0.4484(15) 0.2683(10) 0.035(3) Uani 0.2529(13) 1 d PGDU C -2
H76' H -0.1197 0.3782 0.2840 0.042 Uiso 0.2529(13) 1 calc PR C -2
C77' C -0.1745(7) 0.5098(14) 0.2656(8) 0.037(3) Uani 0.2529(13) 1 d PGDU C -2
C78' C -0.1753(6) 0.6125(12) 0.2426(6) 0.034(3) Uani 0.2529(13) 1 d PGDU C -2
H78' H -0.2124 0.6545 0.2407 0.041 Uiso 0.2529(13) 1 calc PR C -2
C79' C -0.1218(7) 0.6538(11) 0.2225(6) 0.040(3) Uani 0.2529(13) 1 d PGDU C -2
C80' C -0.0675(6) 0.5924(15) 0.2252(8) 0.037(3) Uani 0.2529(13) 1 d PGDU C -2
H80' H -0.0309 0.6207 0.2115 0.045 Uiso 0.2529(13) 1 calc PR C -2
C87' C -0.2335(10) 0.4639(15) 0.2847(7) 0.046(3) Uani 0.2529(13) 1 d PDU C -2
F31' F -0.2539(10) 0.3773(15) 0.2622(6) 0.046(4) Uani 0.2529(13) 1 d PDU C -2
F32' F -0.2225(8) 0.4328(17) 0.3281(7) 0.070(4) Uani 0.2529(13) 1 d PDU C -2
F33' F -0.2749(7) 0.5424(14) 0.2873(7) 0.091(5) Uani 0.2529(13) 1 d PDU C -2
C88' C -0.1205(13) 0.755(2) 0.1961(7) 0.065(3) Uani 0.2529(13) 1 d PDU C -2
F34' F -0.1013(10) 0.8441(15) 0.2271(7) 0.083(4) Uani 0.2529(13) 1 d PDU C -2
F35' F -0.1761(11) 0.791(2) 0.1816(8) 0.092(5) Uani 0.2529(13) 1 d PDU C -2
F36' F -0.0860(8) 0.7453(11) 0.1533(5) 0.089(3) Uani 0.2529(13) 1 d PDU C -2
C34 C 0.5996(2) 0.4711(4) 0.49617(18) 0.0514(11) Uani 1 1 d . . .
H34 H 0.6045 0.4652 0.4630 0.062 Uiso 1 1 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 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P2 Au1 P1 106.74(3) . .
P2 Au1 Sn1 167.20(3) . .
P1 Au1 Sn1 85.97(2) . .
P2 Au1 Sn2 85.30(3) . .
P1 Au1 Sn2 167.91(3) . .
Sn1 Au1 Sn2 82.027(10) . .
C1 Sn1 C2 110.7(2) . .
C1 Sn1 C3 106.72(19) . .
C2 Sn1 C3 106.87(19) . .
C1 Sn1 Au1 121.94(17) . .
C2 Sn1 Au1 112.17(15) . .
C3 Sn1 Au1 96.28(11) . .
C39 Sn2 C40 110.3(2) . .
C39 Sn2 C38 107.66(18) . .
C40 Sn2 C38 107.28(19) . .
C39 Sn2 Au1 124.15(16) . .
C40 Sn2 Au1 109.61(16) . .
C38 Sn2 Au1 95.88(11) . .
C15 P1 C9 107.8(2) . .
C15 P1 C8 105.60(18) . .
C9 P1 C8 104.28(18) . .
C15 P1 Au1 114.78(14) . .
C9 P1 Au1 112.02(13) . .
C8 P1 Au1 111.58(14) . .
C21 P2 C33 105.65(19) . .
C21 P2 C27 109.9(2) . .
C33 P2 C27 104.8(2) . .
C21 P2 Au1 112.69(13) . .
C33 P2 Au1 111.64(14) . .
C27 P2 Au1 111.72(13) . .
Sn1 C1 H1A 109.5 . .
Sn1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Sn1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Sn1 C2 H2A 109.5 . .
Sn1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Sn1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 C8 118.0(4) . .
C4 C3 Sn1 120.9(3) . .
C8 C3 Sn1 121.0(3) . .
C5 C4 C3 121.3(5) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C6 C5 C4 120.2(4) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C7 120.7(4) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C6 C7 C8 119.2(4) . .
C6 C7 H7 120.4 . .
C8 C7 H7 120.4 . .
C7 C8 C3 120.8(4) . .
C7 C8 P1 119.4(3) . .
C3 C8 P1 119.8(3) . .
C14 C9 C10 118.5(4) . .
C14 C9 P1 123.1(3) . .
C10 C9 P1 118.2(3) . .
C11 C10 C9 120.8(5) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C12 C11 C10 119.7(5) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C13 120.5(5) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C12 C13 C14 120.2(5) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C13 C14 C9 120.2(5) . .
C13 C14 H14 119.9 . .
C9 C14 H14 119.9 . .
C16 C15 C20 119.6(4) . .
C16 C15 P1 121.4(3) . .
C20 C15 P1 118.6(4) . .
C15 C16 C17 119.9(5) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C18 C17 C16 120.7(6) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C17 C18 C19 120.2(5) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C18 C19 C20 119.9(6) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C15 C20 C19 119.7(5) . .
C15 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C26 C21 C22 118.9(4) . .
C26 C21 P2 124.8(3) . .
C22 C21 P2 116.3(3) . .
C23 C22 C21 120.4(5) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C24 C23 C22 120.3(5) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C25 C24 C23 119.5(5) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C21 C26 C25 120.0(5) . .
C21 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C28 C27 C32 118.6(4) . .
C28 C27 P2 120.5(3) . .
C32 C27 P2 120.7(4) . .
C27 C28 C29 120.5(5) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C30 C29 C28 119.8(5) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
C29 C30 C31 120.9(5) . .
C29 C30 H30 119.6 . .
C31 C30 H30 119.6 . .
C30 C31 C32 119.7(5) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C31 C32 C27 120.5(5) . .
C31 C32 H32 119.8 . .
C27 C32 H32 119.8 . .
C38 C33 C34 120.5(4) . .
C38 C33 P2 120.3(3) . .
C34 C33 P2 119.3(3) . .
C24 C25 C26 120.9(5) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C34 C35 C36 120.4(5) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C35 C36 C37 120.2(4) . .
C35 C36 H36 119.9 . .
C37 C36 H36 119.9 . .
C36 C37 C38 121.0(4) . .
C36 C37 H37 119.5 . .
C38 C37 H37 119.5 . .
C33 C38 C37 117.9(4) . .
C33 C38 Sn2 120.1(3) . .
C37 C38 Sn2 121.7(3) . .
Sn2 C39 H39A 109.5 . .
Sn2 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
Sn2 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
Sn2 C40 H40A 109.5 . .
Sn2 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
Sn2 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C400 B1 C400 111.5(4) . 2_655
C400 B1 C48 108.47(17) . .
C400 B1 C48 108.18(18) 2_655 .
C400 B1 C48 108.19(18) . 2_655
C400 B1 C48 108.47(17) 2_655 2_655
C48 B1 C48 112.0(4) . 2_655
C41 C400 C45 115.2(3) . .
C41 C400 B1 122.6(3) . .
C45 C400 B1 122.0(3) . .
C42 C41 C400 122.4(4) . .
C42 C41 H41 118.8 . .
C400 C41 H41 118.8 . .
C43 C42 C41 120.9(4) . .
C43 C42 C46 118.8(4) . .
C41 C42 C46 120.3(4) . .
F2 C46 F3' 125.2(6) . .
F2 C46 F1 108.6(6) . .
F3' C46 F1 79.5(6) . .
F2 C46 F1' 78.2(5) . .
F3' C46 F1' 105.6(6) . .
F2 C46 F3 106.8(6) . .
F1 C46 F3 105.2(6) . .
F1' C46 F3 125.5(6) . .
F3' C46 F2' 105.8(5) . .
F1 C46 F2' 127.4(6) . .
F1' C46 F2' 101.4(6) . .
F3 C46 F2' 82.6(5) . .
F2 C46 C42 111.6(5) . .
F3' C46 C42 115.4(5) . .
F1 C46 C42 110.8(5) . .
F1' C46 C42 114.3(5) . .
F3 C46 C42 113.4(5) . .
F2' C46 C42 112.9(5) . .
C44 C43 C42 117.8(4) . .
C44 C43 H43 121.1 . .
C42 C43 H43 121.1 . .
C43 C44 C45 120.9(4) . .
C43 C44 C47 119.1(4) . .
C45 C44 C47 119.9(4) . .
F5' C47 F4 126.8(8) . .
F4 C47 F6 110.6(8) . .
F5' C47 F4' 115.5(9) . .
F6 C47 F4' 131.0(7) . .
F5' C47 F6' 103.7(9) . .
F4 C47 F6' 55.2(6) . .
F6 C47 F6' 68.7(7) . .
F4' C47 F6' 99.0(8) . .
F5' C47 F5 66.0(8) . .
F4 C47 F5 100.5(7) . .
F6 C47 F5 100.8(7) . .
F4' C47 F5 59.8(7) . .
F6' C47 F5 142.6(6) . .
F5' C47 C44 116.3(7) . .
F4 C47 C44 116.7(5) . .
F6 C47 C44 116.4(6) . .
F4' C47 C44 112.6(6) . .
F6' C47 C44 107.3(5) . .
F5 C47 C44 109.3(5) . .
C44 C45 C400 122.7(4) . .
C44 C45 H45 118.6 . .
C400 C45 H45 118.6 . .
C53 C48 C49 115.8(3) . .
C53 C48 B1 122.5(3) . .
C49 C48 B1 121.5(3) . .
C50 C49 C48 122.0(4) . .
C50 C49 H49 119.0 . .
C48 C49 H49 119.0 . .
C51 C50 C49 121.3(4) . .
C51 C50 C54 119.5(4) . .
C49 C50 C54 119.2(4) . .
F8' C54 F9 76.7(6) . .
F9 C54 F8 108.2(6) . .
F8' C54 F9' 108.4(6) . .
F8 C54 F9' 131.3(6) . .
F8' C54 F7 127.5(7) . .
F9 C54 F7 107.5(6) . .
F8 C54 F7 105.4(6) . .
F9' C54 F7 72.9(6) . .
F8' C54 F7' 102.2(7) . .
F9 C54 F7' 126.7(6) . .
F8 C54 F7' 74.0(6) . .
F9' C54 F7' 100.3(7) . .
F8' C54 C50 115.1(6) . .
F9 C54 C50 113.2(5) . .
F8 C54 C50 111.5(5) . .
F9' C54 C50 114.3(5) . .
F7 C54 C50 110.7(5) . .
F7' C54 C50 114.9(5) . .
C50 C51 C52 117.7(4) . .
C50 C51 H51 121.1 . .
C52 C51 H51 121.1 . .
C51 C52 C53 121.0(4) . .
C51 C52 C55 116.0(8) . .
C53 C52 C55 123.1(9) . .
C51 C52 C55' 125.9(14) . .
C53 C52 C55' 113.1(14) . .
F11 C55 F10 103.9(18) . .
F11 C55 F12 101.5(18) . .
F10 C55 F12 105.9(17) . .
F11 C55 C52 115.0(18) . .
F10 C55 C52 116(2) . .
F12 C55 C52 112.7(15) . .
F12' C55' F10' 123(5) . .
F12' C55' F11' 106(5) . .
F10' C55' F11' 103(4) . .
F12' C55' C52 109(3) . .
F10' C55' C52 109(4) . .
F11' C55' C52 106(3) . .
C52 C53 C48 122.2(4) . .
C52 C53 H53 118.9 . .
C48 C53 H53 118.9 . .
C63 B2 C69 116.4(11) . .
C63 B2 C57 117.6(12) . .
C69 B2 C57 107.3(7) . .
C63 B2 C75 115.2(8) . .
C69 B2 C75 96.9(11) . .
C57 B2 C75 100.4(8) . .
C62 C57 C58 120.0 . .
C62 C57 B2 111.7 . .
C58 C57 B2 128.3 . .
C59 C58 C57 120.0 . .
C59 C58 H58 120.0 . .
C57 C58 H58 120.0 . .
C81 C59 C60 113.4 . .
C81 C59 C58 126.5 . .
C60 C59 C58 120.0 . .
C61 C60 C59 120.0 . .
C61 C60 H60 120.0 . .
C59 C60 H60 120.0 . .
C60 C61 C62 120.0 . .
C60 C61 C82 126.5 . .
C62 C61 C82 112.1 . .
C61 C62 C57 120.0 . .
C61 C62 H62 120.0 . .
C57 C62 H62 120.0 . .
F14 C81 F15 109.0 . .
F14 C81 C59 115.1 . .
F15 C81 C59 126.6 . .
F14 C81 F13 102.3 . .
F15 C81 F13 90.1 . .
C59 C81 F13 107.7 . .
F18 C82 F17 117.7 . .
F18 C82 F16 112.5 . .
F17 C82 F16 92.3 . .
F18 C82 C61 120.0 . .
F17 C82 C61 109.8 . .
F16 C82 C61 99.4 . .
C64 C63 C68 120.0 . .
C64 C63 B2 118.5(13) . .
C68 C63 B2 120.9(13) . .
C65 C64 C63 120.0 . .
C65 C64 H64 120.0 . .
C63 C64 H64 120.0 . .
C64 C65 C66 120.0 . .
C64 C65 C83 122.5(13) . .
C66 C65 C83 117.0(13) . .
C67 C66 C65 120.0 . .
C67 C66 H66 120.0 . .
C65 C66 H66 120.0 . .
C66 C67 C68 120.0 . .
C66 C67 C84 118.3(12) . .
C68 C67 C84 121.6(12) . .
C67 C68 C63 120.0 . .
C67 C68 H68 120.0 . .
C63 C68 H68 120.0 . .
F19 C83 F21 89.0(17) . .
F19 C83 F20 94.5(15) . .
F21 C83 F20 95.0(16) . .
F19 C83 C65 116.3(18) . .
F21 C83 C65 89.1(12) . .
F20 C83 C65 149.0(19) . .
F22 C84 F24 112(2) . .
F22 C84 F23 101(2) . .
F24 C84 F23 102.2(19) . .
F22 C84 C67 115.0(19) . .
F24 C84 C67 116(2) . .
F23 C84 C67 108.2(18) . .
C70 C69 C74 120.0 . .
C70 C69 B2 110.6(7) . .
C74 C69 B2 127.6(8) . .
C69 C70 C71 120.0 . .
C69 C70 H70 120.0 . .
C71 C70 H70 120.0 . .
C85 C71 C72 102.1(8) . .
C85 C71 C70 137.7(8) . .
C72 C71 C70 120.0 . .
C71 C72 C73 120.0 . .
C71 C72 H72 120.0 . .
C73 C72 H72 120.0 . .
C86 C73 C74 124.3(13) . .
C86 C73 C72 115.6(13) . .
C74 C73 C72 120.0 . .
C73 C74 C69 120.0 . .
C73 C74 H74 120.0 . .
C69 C74 H74 120.0 . .
F27 C85 F25 97.9(9) . .
F27 C85 F26 94.2(14) . .
F25 C85 F26 121(2) . .
F27 C85 C71 151.1(18) . .
F25 C85 C71 92.6(9) . .
F26 C85 C71 103.5(10) . .
C73 C86 F28 121.3(19) . .
C73 C86 F30 118.7(18) . .
F28 C86 F30 100.0(19) . .
C73 C86 F29 117.7(19) . .
F28 C86 F29 99.3(19) . .
F30 C86 F29 94.9(17) . .
C76 C75 C80 120.0 . .
C76 C75 B2 119.6(11) . .
C80 C75 B2 120.2(11) . .
C75 C76 C77 120.0 . .
C75 C76 H76 120.0 . .
C77 C76 H76 120.0 . .
C76 C77 C78 120.0 . .
C76 C77 C87 118.0(11) . .
C78 C77 C87 121.8(11) . .
C77 C78 C79 120.0 . .
C77 C78 H78 120.0 . .
C79 C78 H78 120.0 . .
C80 C79 C78 120.0 . .
C80 C79 C88 119.5(13) . .
C78 C79 C88 120.4(13) . .
C79 C80 C75 120.0 . .
C79 C80 H80 120.0 . .
C75 C80 H80 120.0 . .
F31 C87 F33 117.1(18) . .
F31 C87 F32 101.3(17) . .
F33 C87 F32 111.1(17) . .
F31 C87 C77 113.8(17) . .
F33 C87 C77 114.4(17) . .
F32 C87 C77 96.1(15) . .
F35 C88 F34 109(2) . .
F35 C88 C79 115(2) . .
F34 C88 C79 113.4(19) . .
F35 C88 F36 103(2) . .
F34 C88 F36 106.1(19) . .
C79 C88 F36 109(2) . .
C63' B2' C69' 111.8(16) . .
C63' B2' C57' 112.7(14) . .
C69' B2' C57' 109.2(8) . .
C63' B2' C75' 115.0(8) . .
C69' B2' C75' 103.9(13) . .
C57' B2' C75' 103.6(14) . .
C58' C57' C62' 120.0 . .
C58' C57' B2' 125.9(9) . .
C62' C57' B2' 113.5(9) . .
C57' C58' C59' 120.0 . .
C57' C58' H58' 120.0 . .
C59' C58' H58' 120.0 . .
C81' C59' C60' 125.6(10) . .
C81' C59' C58' 113.6(10) . .
C60' C59' C58' 120.0 . .
C59' C60' C61' 120.0 . .
C59' C60' H60' 120.0 . .
C61' C60' H60' 120.0 . .
C62' C61' C60' 120.0 . .
C62' C61' C82' 125.4(7) . .
C60' C61' C82' 114.2(7) . .
C61' C62' C57' 120.0 . .
C61' C62' H62' 120.0 . .
C57' C62' H62' 120.0 . .
F14' C81' F15' 105.3(17) . .
F14' C81' C59' 119.5(18) . .
F15' C81' C59' 106.7(15) . .
F14' C81' F13' 104.1(17) . .
F15' C81' F13' 99.6(16) . .
C59' C81' F13' 119.1(16) . .
F18' C82' F17' 125.3(17) . .
F18' C82' F16' 114.8(18) . .
F17' C82' F16' 113.9(16) . .
F18' C82' C61' 107.7(14) . .
F17' C82' C61' 101.5(14) . .
F16' C82' C61' 82.8(8) . .
C64' C63' C68' 120.0 . .
C64' C63' B2' 119.8(11) . .
C68' C63' B2' 120.0(12) . .
C63' C64' C65' 120.0 . .
C63' C64' H64' 120.0 . .
C65' C64' H64' 120.0 . .
C66' C65' C64' 120.0 . .
C66' C65' C83' 122.1(12) . .
C64' C65' C83' 117.9(12) . .
C67' C66' C65' 120.0 . .
C67' C66' H66' 120.0 . .
C65' C66' H66' 120.0 . .
C66' C67' C68' 120.0 . .
C66' C67' C84' 104.9(9) . .
C68' C67' C84' 129.5(12) . .
C67' C68' C63' 120.0 . .
C67' C68' H68' 120.0 . .
C63' C68' H68' 120.0 . .
F21' C83' F19' 99.2(19) . .
F21' C83' F20' 100.3(18) . .
F19' C83' F20' 96.3(18) . .
F21' C83' C65' 117.2(18) . .
F19' C83' C65' 116.8(18) . .
F20' C83' C65' 123(2) . .
F24' C84' F22' 103(2) . .
F24' C84' F23' 100.7(19) . .
F22' C84' F23' 110(2) . .
F24' C84' C67' 133(2) . .
F22' C84' C67' 89.6(14) . .
F23' C84' C67' 117.4(19) . .
C70' C69' C74' 120.0 . .
C70' C69' B2' 112.1(9) . .
C74' C69' B2' 127.9(9) . .
C69' C70' C71' 120.0 . .
C69' C70' H70' 120.0 . .
C71' C70' H70' 120.0 . .
C72' C71' C70' 120.0 . .
C72' C71' C85' 111.0(10) . .
C70' C71' C85' 128.5(9) . .
C73' C72' C71' 120.0 . .
C73' C72' H72' 120.0 . .
C71' C72' H72' 120.0 . .
C86' C73' C72' 113.7(10) . .
C86' C73' C74' 125.7(11) . .
C72' C73' C74' 120.0 . .
C73' C74' C69' 120.0 . .
C73' C74' H74' 120.0 . .
C69' C74' H74' 120.0 . .
F27' C85' F26' 103.2(15) . .
F27' C85' F25' 102.4(14) . .
F26' C85' F25' 103.2(18) . .
F27' C85' C71' 122.9(17) . .
F26' C85' C71' 114.7(17) . .
F25' C85' C71' 108.1(15) . .
C73' C86' F28' 91.1(12) . .
C73' C86' F30' 116.8(17) . .
F28' C86' F30' 115.6(19) . .
C73' C86' F29' 149.1(19) . .
F28' C86' F29' 88.0(14) . .
F30' C86' F29' 91.1(14) . .
C76' C75' C80' 120.0 . .
C76' C75' B2' 122.4(11) . .
C80' C75' B2' 117.6(11) . .
C75' C76' C77' 120.0 . .
C75' C76' H76' 120.0 . .
C77' C76' H76' 120.0 . .
C76' C77' C78' 120.0 . .
C76' C77' C87' 120.8(11) . .
C78' C77' C87' 119.1(11) . .
C79' C78' C77' 120.0 . .
C79' C78' H78' 120.0 . .
C77' C78' H78' 120.0 . .
C78' C79' C80' 120.0 . .
C78' C79' C88' 122.7(13) . .
C80' C79' C88' 117.2(13) . .
C79' C80' C75' 120.0 . .
C79' C80' H80' 120.0 . .
C75' C80' H80' 120.0 . .
F31' C87' F33' 111.9(18) . .
F31' C87' F32' 107.2(17) . .
F33' C87' F32' 105.8(17) . .
F31' C87' C77' 113.9(18) . .
F33' C87' C77' 110.4(16) . .
F32' C87' C77' 107.2(16) . .
F35' C88' C79' 114(2) . .
F35' C88' F36' 104(2) . .
C79' C88' F36' 113.1(18) . .
F35' C88' F34' 101(2) . .
C79' C88' F34' 108.6(18) . .
F36' C88' F34' 115(2) . .
C35 C34 C33 120.0(5) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P2 2.3919(10) .
Au1 P1 2.3974(10) .
Au1 Sn1 2.6293(3) .
Au1 Sn2 2.6335(3) .
Sn1 C1 2.136(5) .
Sn1 C2 2.140(5) .
Sn1 C3 2.159(4) .
Sn2 C39 2.137(5) .
Sn2 C40 2.137(5) .
Sn2 C38 2.163(4) .
P1 C15 1.812(4) .
P1 C9 1.818(4) .
P1 C8 1.824(4) .
P2 C21 1.811(4) .
P2 C33 1.813(4) .
P2 C27 1.817(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.395(6) .
C3 C8 1.401(6) .
C4 C5 1.381(7) .
C4 H4 0.9500 .
C5 C6 1.369(7) .
C5 H5 0.9500 .
C6 C7 1.388(6) .
C6 H6 0.9500 .
C7 C8 1.400(6) .
C7 H7 0.9500 .
C9 C14 1.388(6) .
C9 C10 1.390(6) .
C10 C11 1.381(7) .
C10 H10 0.9500 .
C11 C12 1.369(8) .
C11 H11 0.9500 .
C12 C13 1.370(8) .
C12 H12 0.9500 .
C13 C14 1.384(7) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.388(6) .
C15 C20 1.389(6) .
C16 C17 1.390(7) .
C16 H16 0.9500 .
C17 C18 1.361(9) .
C17 H17 0.9500 .
C18 C19 1.384(9) .
C18 H18 0.9500 .
C19 C20 1.397(7) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C26 1.386(6) .
C21 C22 1.387(6) .
C22 C23 1.382(7) .
C22 H22 0.9500 .
C23 C24 1.379(8) .
C23 H23 0.9500 .
C24 C25 1.365(8) .
C24 H24 0.9500 .
C26 C25 1.388(7) .
C26 H26 0.9500 .
C27 C28 1.384(6) .
C27 C32 1.392(6) .
C28 C29 1.394(7) .
C28 H28 0.9500 .
C29 C30 1.358(8) .
C29 H29 0.9500 .
C30 C31 1.373(9) .
C30 H30 0.9500 .
C31 C32 1.386(7) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C38 1.394(6) .
C33 C34 1.407(6) .
C25 H25 0.9500 .
C35 C34 1.366(6) .
C35 C36 1.377(7) .
C35 H35 0.9500 .
C36 C37 1.381(7) .
C36 H36 0.9500 .
C37 C38 1.401(6) .
C37 H37 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
B1 C400 1.635(5) .
B1 C400 1.636(5) 2_655
B1 C48 1.647(5) .
B1 C48 1.647(5) 2_655
C400 C41 1.397(5) .
C400 C45 1.399(5) .
C41 C42 1.388(6) .
C41 H41 0.9500 .
C42 C43 1.388(6) .
C42 C46 1.487(6) .
C46 F2 1.311(10) .
C46 F3' 1.316(9) .
C46 F1 1.330(9) .
C46 F1' 1.367(9) .
C46 F3 1.373(10) .
C46 F2' 1.376(9) .
C43 C44 1.380(6) .
C43 H43 0.9500 .
C44 C45 1.383(6) .
C44 C47 1.487(6) .
C47 F5' 1.238(11) .
C47 F4 1.271(8) .
C47 F6 1.279(10) .
C47 F4' 1.303(11) .
C47 F6' 1.400(11) .
C47 F5 1.413(9) .
C45 H45 0.9500 .
C48 C53 1.390(5) .
C48 C49 1.395(5) .
C49 C50 1.389(5) .
C49 H49 0.9500 .
C50 C51 1.371(6) .
C50 C54 1.488(6) .
C54 F8' 1.299(10) .
C54 F9 1.324(8) .
C54 F8 1.332(9) .
C54 F9' 1.345(9) .
C54 F7 1.347(10) .
C54 F7' 1.363(11) .
C51 C52 1.385(6) .
C51 H51 0.9500 .
C52 C53 1.388(6) .
C52 C55 1.44(3) .
C52 C55' 1.61(4) .
C55 F11 1.34(3) .
C55 F10 1.35(3) .
C55 F12 1.392(19) .
C55' F12' 1.20(6) .
C55' F10' 1.21(6) .
C55' F11' 1.25(4) .
C53 H53 0.9500 .
B2 C63 1.483(16) .
B2 C69 1.686(14) .
B2 C57 1.7729 .
B2 C75 1.810(17) .
C57 C62 1.3901 .
C57 C58 1.3901 .
C58 C59 1.3901 .
C58 H58 0.9500 .
C59 C81 1.3043 .
C59 C60 1.3900 .
C60 C61 1.3900 .
C60 H60 0.9500 .
C61 C62 1.3900 .
C61 C82 1.6656 .
C62 H62 0.9500 .
C81 F14 1.2268 .
C81 F15 1.2643 .
C81 F13 1.4430 .
C82 F18 1.1731 .
C82 F17 1.2801 .
C82 F16 1.4430 .
C63 C64 1.3900 .
C63 C68 1.3900 .
C64 C65 1.3900 .
C64 H64 0.9500 .
C65 C66 1.3900 .
C65 C83 1.44(2) .
C66 C67 1.3900 .
C66 H66 0.9500 .
C67 C68 1.3900 .
C67 C84 1.48(3) .
C68 H68 0.9500 .
C83 F19 1.38(2) .
C83 F21 1.40(2) .
C83 F20 1.42(3) .
C84 F22 1.242(18) .
C84 F24 1.26(2) .
C84 F23 1.46(3) .
C69 C70 1.3900 .
C69 C74 1.3900 .
C70 C71 1.3900 .
C70 H70 0.9500 .
C71 C85 1.387(16) .
C71 C72 1.3900 .
C72 C73 1.3900 .
C72 H72 0.9500 .
C73 C86 1.31(2) .
C73 C74 1.3900 .
C74 H74 0.9500 .
C85 F27 1.319(10) .
C85 F25 1.340(9) .
C85 F26 1.351(9) .
C86 F28 1.369(19) .
C86 F30 1.377(19) .
C86 F29 1.51(3) .
C75 C76 1.3900 .
C75 C80 1.3900 .
C76 C77 1.3900 .
C76 H76 0.9500 .
C77 C78 1.3900 .
C77 C87 1.50(3) .
C78 C79 1.3900 .
C78 H78 0.9500 .
C79 C80 1.3900 .
C79 C88 1.44(3) .
C80 H80 0.9500 .
C87 F31 1.288(16) .
C87 F33 1.304(15) .
C87 F32 1.306(16) .
C88 F35 1.34(4) .
C88 F34 1.422(19) .
C88 F36 1.44(2) .
B2' C63' 1.507(18) .
B2' C69' 1.635(19) .
B2' C57' 1.768(14) .
B2' C75' 1.773(19) .
C57' C58' 1.3900 .
C57' C62' 1.3900 .
C58' C59' 1.3900 .
C58' H58' 0.9500 .
C59' C81' 1.386(15) .
C59' C60' 1.3900 .
C60' C61' 1.3900 .
C60' H60' 0.9500 .
C61' C62' 1.3900 .
C61' C82' 1.600(16) .
C62' H62' 0.9500 .
C81' F14' 1.272(17) .
C81' F15' 1.373(16) .
C81' F13' 1.406(15) .
C82' F18' 1.282(15) .
C82' F17' 1.299(17) .
C82' F16' 1.327(15) .
C63' C64' 1.3900 .
C63' C68' 1.3900 .
C64' C65' 1.3900 .
C64' H64' 0.9500 .
C65' C66' 1.3900 .
C65' C83' 1.44(2) .
C66' C67' 1.3900 .
C66' H66' 0.9500 .
C67' C68' 1.3900 .
C67' C84' 1.48(3) .
C68' H68' 0.9500 .
C83' F21' 1.350(19) .
C83' F19' 1.38(2) .
C83' F20' 1.41(3) .
C84' F24' 1.26(2) .
C84' F22' 1.273(19) .
C84' F23' 1.46(3) .
C69' C70' 1.3900 .
C69' C74' 1.3900 .
C70' C71' 1.3900 .
C70' H70' 0.9500 .
C71' C72' 1.3900 .
C71' C85' 1.463(18) .
C72' C73' 1.3900 .
C72' H72' 0.9500 .
C73' C86' 1.30(2) .
C73' C74' 1.3900 .
C74' H74' 0.9500 .
C85' F27' 1.316(17) .
C85' F26' 1.391(16) .
C85' F25' 1.391(16) .
C86' F28' 1.398(18) .
C86' F30' 1.422(18) .
C86' F29' 1.49(2) .
C75' C76' 1.3900 .
C75' C80' 1.3900 .
C76' C77' 1.3900 .
C76' H76' 0.9500 .
C77' C78' 1.3900 .
C77' C87' 1.50(2) .
C78' C79' 1.3900 .
C78' H78' 0.9500 .
C79' C80' 1.3900 .
C79' C88' 1.42(3) .
C80' H80' 0.9500 .
C87' F31' 1.293(17) .
C87' F33' 1.303(16) .
C87' F32' 1.303(17) .
C88' F35' 1.34(4) .
C88' F36' 1.436(18) .
C88' F34' 1.44(2) .
C34 H34 0.9500 .
