#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002187.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_7002187
loop_
_publ_author_name
'Bennett, Martin A.'
'Bhargava, Suresh K.'
'Mirzadeh, Nedaossadat'
'Privér, Steven H.'
'Wagler, Jörg'
'Willis, Anthony C.'
_publ_section_title
;
 Synthesis and interconversions of digold(i), tetragold(i), digold(ii),
 gold(i)--gold(iii) and digold(iii) complexes of fluorine-substituted
 aryl carbanions
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7537
_journal_page_last               7551
_journal_paper_doi               10.1039/b906769h
_journal_year                    2009
_chemical_formula_moiety         'C40 H26 Au2 F8 O4 P2, 0,62(H2 O)'
_chemical_formula_sum            'C40 H27.24 Au2 F8 O4.62 P2'
_chemical_formula_weight         1189.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.311(2)
_cell_angle_beta                 96.760(2)
_cell_angle_gamma                114.716(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0844(3)
_cell_length_b                   11.2569(3)
_cell_length_c                   18.2943(5)
_cell_measurement_reflns_used    126623
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.546
_cell_volume                     1864.14(10)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Scalepack
_computing_molecular_graphics    'ORTEP32 for windows (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49598
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    8.032
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.017
_refine_diff_density_min         -1.579
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9396
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0359P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                6623
_reflns_number_total             9396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906769h.txt
_cod_data_source_block           neda00201
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002187
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.70101(2) 0.208867(18) 0.296499(10) 0.02601(6) Uani 1 1 d D . .
Au2 Au 0.85429(2) 0.25426(2) 0.160698(11) 0.03170(7) Uani 1 1 d D B .
P1 P 0.78531(15) 0.06784(13) 0.35748(7) 0.0267(3) Uani 1 1 d D B .
P2 P 0.69526(15) 0.33381(13) 0.11880(7) 0.0281(3) Uani 1 1 d . . .
O5A O 1.1815(10) 0.6179(9) 0.2655(6) 0.087(3) Uani 0.62 1 d P A 1
F1A F 1.130(3) 0.174(2) 0.4580(13) 0.039(3) Uani 0.62 1 d PDU B 1
F2A F 1.3014(16) 0.428(2) 0.4892(8) 0.046(3) Uani 0.62 1 d PDU B 1
F3A F 1.2077(13) 0.6104(11) 0.4418(5) 0.060(3) Uani 0.62 1 d PD B 1
F4A F 0.9358(7) 0.5368(7) 0.3608(4) 0.0444(16) Uani 0.62 1 d PD B 1
C1A C 0.9442(15) 0.2225(10) 0.3882(14) 0.0284(12) Uani 0.62 1 d PD B 1
C2A C 1.0795(16) 0.2588(18) 0.4311(11) 0.0349(13) Uani 0.62 1 d PD B 1
C3A C 1.1672(17) 0.3907(18) 0.4488(8) 0.037(2) Uani 0.62 1 d PDU B 1
C4A C 1.1198(16) 0.4815(13) 0.4241(10) 0.044(5) Uani 0.62 1 d PD B 1
C5A C 0.9828(18) 0.4451(12) 0.3812(8) 0.039(4) Uani 0.62 1 d PD B 1
C6A C 0.8944(12) 0.3145(16) 0.3621(11) 0.029(3) Uani 0.62 1 d PDU B 1
F1B F 1.113(4) 0.173(4) 0.466(2) 0.039(3) Uani 0.38 1 d PD B 2
F2B F 1.319(3) 0.442(4) 0.4761(15) 0.046(3) Uani 0.38 1 d PD B 2
F3B F 1.238(2) 0.611(2) 0.4109(9) 0.060(3) Uani 0.38 1 d PD B 2
F4B F 0.9776(13) 0.5353(12) 0.3295(7) 0.0444(16) Uani 0.38 1 d PD B 2
C1B C 0.947(2) 0.2198(16) 0.389(2) 0.0284(12) Uani 0.38 1 d PD B 2
C2B C 1.085(3) 0.264(3) 0.4311(18) 0.0349(13) Uani 0.38 1 d PD B 2
C3B C 1.182(3) 0.395(3) 0.4378(14) 0.037(2) Uani 0.38 1 d PD B 2
C4B C 1.141(3) 0.484(2) 0.4043(19) 0.044(5) Uani 0.38 1 d PD B 2
C5B C 1.003(3) 0.439(2) 0.3612(15) 0.039(4) Uani 0.38 1 d PD B 2
C6B C 0.906(2) 0.309(3) 0.3523(19) 0.029(3) Uani 0.38 1 d PD B 2
O1 O 0.5054(4) 0.0869(3) 0.23381(19) 0.0351(9) Uani 1 1 d . B .
O2 O 0.4946(4) -0.0909(3) 0.2879(2) 0.0411(10) Uani 1 1 d . B .
O3A O 0.9939(5) 0.1701(4) 0.1901(3) 0.0386(12) Uani 0.823(5) 1 d PD B 3
C39A C 1.1220(7) 0.2445(8) 0.2281(4) 0.0418(19) Uani 0.823(5) 1 d PD B 3
O4A O 1.1726(6) 0.3646(5) 0.2395(3) 0.0513(14) Uani 0.823(5) 1 d PD B 3
C40A C 1.206(3) 0.172(2) 0.2603(13) 0.051(4) Uani 0.823(5) 1 d PD B 3
H40A H 1.2838 0.1789 0.2307 0.077 Uiso 0.823(5) 1 d PR B 3
H40B H 1.1395 0.0789 0.2609 0.077 Uiso 0.823(5) 1 d PR B 3
H40C H 1.2516 0.2105 0.3110 0.077 Uiso 0.823(5) 1 d PR B 3
O3B O 1.0188(18) 0.233(2) 0.2267(10) 0.0386(12) Uani 0.177(5) 1 d PD B 4
C39B C 1.095(4) 0.175(3) 0.2011(15) 0.0418(19) Uani 0.177(5) 1 d PD B 4
O4B O 1.065(3) 0.125(2) 0.1367(13) 0.0513(14) Uani 0.177(5) 1 d PD B 4
C40B C 1.201(13) 0.145(12) 0.253(7) 0.051(4) Uani 0.177(5) 1 d PD B 4
H40D H 1.2869 0.2228 0.2769 0.077 Uiso 0.177(5) 1 d PR B 4
H40E H 1.2332 0.0931 0.2209 0.077 Uiso 0.177(5) 1 d PR B 4
H40F H 1.1494 0.0916 0.2902 0.077 Uiso 0.177(5) 1 d PR B 4
C7 C 0.7094(6) 0.0033(5) 0.4396(3) 0.0284(11) Uani 1 1 d . . .
C8 C 0.7345(6) 0.0885(5) 0.5018(3) 0.0323(12) Uani 1 1 d . B .
H8 H 0.7920 0.1801 0.5015 0.039 Uiso 1 1 calc R . .
C9 C 0.6741(6) 0.0380(6) 0.5652(3) 0.0372(13) Uani 1 1 d . . .
H9 H 0.6889 0.0954 0.6079 0.045 Uiso 1 1 calc R B .
C10 C 0.5935(6) -0.0950(6) 0.5650(3) 0.0359(13) Uani 1 1 d . B .
H10 H 0.5547 -0.1295 0.6083 0.043 Uiso 1 1 calc R . .
C11 C 0.5680(6) -0.1798(6) 0.5023(3) 0.0355(13) Uani 1 1 d . . .
H11 H 0.5107 -0.2715 0.5026 0.043 Uiso 1 1 calc R B .
C12 C 0.6258(6) -0.1305(5) 0.4398(3) 0.0343(12) Uani 1 1 d . B .
H12 H 0.6084 -0.1883 0.3968 0.041 Uiso 1 1 calc R . .
C13 C 0.8346(6) -0.0513(5) 0.3139(3) 0.0275(11) Uani 1 1 d . . .
C14 C 0.9176(6) -0.1021(5) 0.3576(3) 0.0344(13) Uani 1 1 d . B .
H14 H 0.9464 -0.0747 0.4091 0.041 Uiso 1 1 calc R . .
C15 C 0.9577(6) -0.1935(5) 0.3248(3) 0.0398(14) Uani 1 1 d . . .
H15 H 1.0150 -0.2283 0.3538 0.048 Uiso 1 1 calc R B .
C16 C 0.9142(6) -0.2339(5) 0.2497(3) 0.0377(13) Uani 1 1 d . B .
H16 H 0.9413 -0.2969 0.2279 0.045 Uiso 1 1 calc R . .
C17 C 0.8330(6) -0.1843(5) 0.2069(3) 0.0378(13) Uani 1 1 d . . .
H17 H 0.8043 -0.2125 0.1555 0.045 Uiso 1 1 calc R B .
C18 C 0.7918(6) -0.0915(5) 0.2388(3) 0.0349(12) Uani 1 1 d . B .
H18 H 0.7353 -0.0566 0.2092 0.042 Uiso 1 1 calc R . .
C19 C 0.4454(6) -0.0375(5) 0.2433(3) 0.0340(12) Uani 1 1 d . . .
C20 C 0.3011(7) -0.1162(6) 0.1918(4) 0.0591(19) Uani 1 1 d . B .
H20A H 0.2932 -0.2043 0.1782 0.089 Uiso 1 1 calc R . .
H20B H 0.2995 -0.0715 0.1470 0.089 Uiso 1 1 calc R . .
H20C H 0.2179 -0.1234 0.2169 0.089 Uiso 1 1 calc R . .
F5 F 0.5533(3) 0.5225(3) 0.11211(17) 0.0405(8) Uani 1 1 d . B .
F6 F 0.4683(4) 0.6264(3) 0.22108(19) 0.0455(8) Uani 1 1 d . . .
F7 F 0.4988(4) 0.5584(3) 0.36099(19) 0.0504(9) Uani 1 1 d . B .
F8 F 0.6125(4) 0.3863(3) 0.39027(16) 0.0457(8) Uani 1 1 d . . .
C21 C 0.6331(5) 0.3985(5) 0.1933(3) 0.0293(11) Uani 1 1 d . B .
C22 C 0.5717(6) 0.4864(5) 0.1808(3) 0.0325(12) Uani 1 1 d . . .
C23 C 0.5260(6) 0.5406(5) 0.2355(3) 0.0348(13) Uani 1 1 d . B .
C24 C 0.5423(6) 0.5072(5) 0.3066(3) 0.0342(12) Uani 1 1 d . . .
C25 C 0.6024(6) 0.4192(5) 0.3202(3) 0.0335(12) Uani 1 1 d . B .
C26 C 0.6470(5) 0.3618(5) 0.2662(3) 0.0278(11) Uani 1 1 d . B .
C27 C 0.7890(6) 0.4698(5) 0.0658(3) 0.0305(12) Uani 1 1 d . B .
C28 C 0.7196(7) 0.4897(6) -0.0010(3) 0.0450(15) Uani 1 1 d . . .
H28 H 0.6199 0.4320 -0.0194 0.054 Uiso 1 1 calc R B .
C29 C 0.7981(7) 0.5944(6) -0.0397(3) 0.0488(16) Uani 1 1 d . B .
H29 H 0.7523 0.6063 -0.0855 0.059 Uiso 1 1 calc R . .
C30 C 0.9461(7) 0.6840(6) -0.0117(3) 0.0473(16) Uani 1 1 d . . .
H30 H 0.9993 0.7573 -0.0370 0.057 Uiso 1 1 calc R B .
C31 C 1.0093(7) 0.6599(6) 0.0539(3) 0.0438(15) Uani 1 1 d . B .
H31 H 1.1078 0.7185 0.0738 0.053 Uiso 1 1 calc R . .
C32 C 0.9341(6) 0.5533(5) 0.0918(3) 0.0338(12) Uani 1 1 d . . .
H32 H 0.9826 0.5379 0.1356 0.041 Uiso 1 1 calc R B .
C33 C 0.5294(6) 0.2207(5) 0.0578(3) 0.0306(12) Uani 1 1 d . B .
C34 C 0.5437(6) 0.1700(6) -0.0085(3) 0.0466(15) Uani 1 1 d . . .
H34 H 0.6395 0.1924 -0.0211 0.056 Uiso 1 1 calc R B .
C35 C 0.4195(7) 0.0857(6) -0.0582(3) 0.0473(16) Uani 1 1 d . B .
H35 H 0.4307 0.0506 -0.1040 0.057 Uiso 1 1 calc R . .
C36 C 0.2808(7) 0.0544(6) -0.0397(3) 0.0455(15) Uani 1 1 d . . .
H36 H 0.1954 -0.0005 -0.0734 0.055 Uiso 1 1 calc R B .
C37 C 0.2665(7) 0.1030(6) 0.0276(3) 0.0444(15) Uani 1 1 d . B .
H37 H 0.1709 0.0788 0.0409 0.053 Uiso 1 1 calc R . .
C38 C 0.3909(6) 0.1876(5) 0.0770(3) 0.0405(14) Uani 1 1 d . . .
H38 H 0.3800 0.2219 0.1232 0.049 Uiso 1 1 calc R B .
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'
O O 0.0106 0.0060 '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'
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
_geom_angle_publ_flag
C6A Au1 C6B 7.0(18) . . ?
C6A Au1 O1 174.8(6) . . ?
C6B Au1 O1 170.8(11) . . ?
C6A Au1 C26 99.1(6) . . ?
C6B Au1 C26 101.4(9) . . ?
O1 Au1 C26 85.95(17) . . ?
C6A Au1 P1 69.9(6) . . ?
C6B Au1 P1 68.7(9) . . ?
O1 Au1 P1 104.92(11) . . ?
C26 Au1 P1 166.39(14) . . ?
C6A Au1 Au2 90.9(7) . . ?
C6B Au1 Au2 84.5(12) . . ?
O1 Au1 Au2 90.69(10) . . ?
C26 Au1 Au2 85.08(14) . . ?
P1 Au1 Au2 102.66(3) . . ?
O3A Au2 O3B 25.2(6) . . ?
O3A Au2 P2 174.64(15) . . ?
O3B Au2 P2 160.2(6) . . ?
O3A Au2 Au1 98.14(14) . . ?
O3B Au2 Au1 85.0(6) . . ?
P2 Au2 Au1 85.07(4) . . ?
C13 P1 C7 107.6(2) . . ?
C13 P1 C1A 112.4(8) . . ?
C7 P1 C1A 106.4(9) . . ?
C13 P1 C1B 111.2(12) . . ?
C7 P1 C1B 105.9(14) . . ?
C13 P1 Au1 126.01(17) . . ?
C7 P1 Au1 118.17(17) . . ?
C1A P1 Au1 81.4(6) . . ?
C1B P1 Au1 83.0(10) . . ?
C21 P2 C27 107.0(2) . . ?
C21 P2 C33 106.5(2) . . ?
C27 P2 C33 106.1(2) . . ?
C21 P2 Au2 112.04(17) . . ?
C27 P2 Au2 108.13(17) . . ?
C33 P2 Au2 116.53(18) . . ?
C2A C1A C6A 122.6(9) . . ?
C2A C1A P1 135.1(15) . . ?
C6A C1A P1 102.1(10) . . ?
F1A C2A C3A 117.7(18) . . ?
F1A C2A C1A 124.5(19) . . ?
C3A C2A C1A 117.8(13) . . ?
F2A C3A C4A 121.0(19) . . ?
F2A C3A C2A 118.7(17) . . ?
C4A C3A C2A 120.2(14) . . ?
F3A C4A C3A 119.3(15) . . ?
F3A C4A C5A 118.5(15) . . ?
C3A C4A C5A 122.1(11) . . ?
F4A C5A C6A 120.5(16) . . ?
F4A C5A C4A 120.8(14) . . ?
C6A C5A C4A 118.7(9) . . ?
C5A C6A C1A 118.5(7) . . ?
C5A C6A Au1 135.7(15) . . ?
C1A C6A Au1 105.6(10) . . ?
C2B C1B C6B 119.4(14) . . ?
C2B C1B P1 140(2) . . ?
C6B C1B P1 100.0(17) . . ?
F1B C2B C3B 124(3) . . ?
F1B C2B C1B 115(3) . . ?
C3B C2B C1B 121(2) . . ?
F2B C3B C4B 117(3) . . ?
F2B C3B C2B 123(3) . . ?
C4B C3B C2B 120(2) . . ?
F3B C4B C3B 119(3) . . ?
F3B C4B C5B 122(3) . . ?
C3B C4B C5B 119.2(18) . . ?
F4B C5B C6B 125(3) . . ?
F4B C5B C4B 113(2) . . ?
C6B C5B C4B 121.6(13) . . ?
C5B C6B C1B 118.6(11) . . ?
C5B C6B Au1 133(2) . . ?
C1B C6B Au1 108.2(16) . . ?
C19 O1 Au1 119.7(3) . . ?
C39A O3A Au2 117.7(5) . . ?
O4A C39A O3A 124.7(6) . . ?
O4A C39A C40A 120.6(10) . . ?
O3A C39A C40A 114.6(10) . . ?
C39A C40A H40A 109.8 . . ?
C39A C40A H40B 109.9 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 108.8 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39B O3B Au2 121.6(16) . . ?
O4B C39B O3B 121(3) . . ?
O4B C39B C40B 117(6) . . ?
O3B C39B C40B 120(6) . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C8 C7 C12 120.5(5) . . ?
C8 C7 P1 119.6(4) . . ?
C12 C7 P1 119.9(4) . . ?
C7 C8 C9 119.4(5) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 120.9(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 119.9(5) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C18 C13 C14 120.7(5) . . ?
C18 C13 P1 121.1(4) . . ?
C14 C13 P1 118.2(4) . . ?
C15 C14 C13 119.0(5) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.9(5) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.0(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 119.3(5) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
O2 C19 O1 125.7(5) . . ?
O2 C19 C20 120.6(5) . . ?
O1 C19 C20 113.7(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.0(5) . . ?
C22 C21 P2 120.7(4) . . ?
C26 C21 P2 121.3(4) . . ?
F5 C22 C23 116.6(5) . . ?
F5 C22 C21 120.3(5) . . ?
C23 C22 C21 123.1(5) . . ?
F6 C23 C22 121.1(5) . . ?
F6 C23 C24 119.9(5) . . ?
C22 C23 C24 119.0(5) . . ?
F7 C24 C25 120.8(5) . . ?
F7 C24 C23 120.3(5) . . ?
C25 C24 C23 118.8(5) . . ?
F8 C25 C26 119.6(5) . . ?
F8 C25 C24 116.9(5) . . ?
C26 C25 C24 123.4(5) . . ?
C25 C26 C21 117.7(5) . . ?
C25 C26 Au1 116.1(4) . . ?
C21 C26 Au1 125.7(4) . . ?
C32 C27 C28 119.8(5) . . ?
C32 C27 P2 117.9(4) . . ?
C28 C27 P2 122.3(4) . . ?
C29 C28 C27 119.5(6) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.9(6) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 117.2(6) . . ?
C31 C30 H30 121.4 . . ?
C29 C30 H30 121.4 . . ?
C30 C31 C32 122.5(6) . . ?
C30 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C27 C32 C31 120.0(5) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C38 120.0(5) . . ?
C34 C33 P2 119.0(4) . . ?
C38 C33 P2 121.0(4) . . ?
C33 C34 C35 121.1(6) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 119.0(6) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C37 C36 C35 119.8(5) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 121.0(6) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C33 C38 C37 119.0(5) . . ?
C33 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C6A 2.013(5) . ?
Au1 C6B 2.013(6) . ?
Au1 O1 2.041(3) . ?
Au1 C26 2.088(5) . ?
Au1 P1 2.3527(13) . ?
Au1 Au2 3.0279(3) . ?
Au2 O3A 2.037(4) . ?
Au2 O3B 2.037(4) . ?
Au2 P2 2.2200(13) . ?
P1 C13 1.802(5) . ?
P1 C7 1.807(5) . ?
P1 C1A 1.814(5) . ?
P1 C1B 1.814(5) . ?
P2 C21 1.813(5) . ?
P2 C27 1.817(5) . ?
P2 C33 1.825(5) . ?
F1A C2A 1.343(7) . ?
F2A C3A 1.348(6) . ?
F3A C4A 1.347(7) . ?
F4A C5A 1.352(7) . ?
C1A C2A 1.378(7) . ?
C1A C6A 1.404(8) . ?
C2A C3A 1.374(8) . ?
C3A C4A 1.368(9) . ?
C4A C5A 1.392(8) . ?
C5A C6A 1.366(8) . ?
F1B C2B 1.343(7) . ?
F2B C3B 1.348(6) . ?
F3B C4B 1.347(7) . ?
F4B C5B 1.352(7) . ?
C1B C2B 1.378(7) . ?
C1B C6B 1.404(8) . ?
C2B C3B 1.374(8) . ?
C3B C4B 1.368(9) . ?
C4B C5B 1.392(8) . ?
C5B C6B 1.366(8) . ?
O1 C19 1.301(6) . ?
O2 C19 1.211(7) . ?
O3A C39A 1.300(8) . ?
C39A O4A 1.228(8) . ?
C39A C40A 1.499(10) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
O3B C39B 1.304(18) . ?
C39B O4B 1.232(19) . ?
C39B C40B 1.499(10) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C7 C8 1.385(7) . ?
C7 C12 1.386(7) . ?
C8 C9 1.403(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.388(7) . ?
C13 C14 1.395(7) . ?
C14 C15 1.393(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.524(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
F5 C22 1.352(6) . ?
F6 C23 1.340(6) . ?
F7 C24 1.335(6) . ?
F8 C25 1.353(6) . ?
C21 C22 1.383(7) . ?
C21 C26 1.421(7) . ?
C22 C23 1.371(8) . ?
C23 C24 1.379(8) . ?
C24 C25 1.377(8) . ?
C25 C26 1.375(7) . ?
C27 C32 1.379(7) . ?
C27 C28 1.408(7) . ?
C28 C29 1.392(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.424(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.368(8) . ?
C33 C38 1.381(8) . ?
C34 C35 1.401(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.400(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A Au1 Au2 O3A 59.8(6) . . . . ?
C6B Au1 Au2 O3A 56.9(10) . . . . ?
O1 Au1 Au2 O3A -115.30(17) . . . . ?
C26 Au1 Au2 O3A 158.82(19) . . . . ?
P1 Au1 Au2 O3A -9.84(14) . . . . ?
C6A Au1 Au2 O3B 38.3(9) . . . . ?
C6B Au1 Au2 O3B 35.4(11) . . . . ?
O1 Au1 Au2 O3B -136.8(7) . . . . ?
C26 Au1 Au2 O3B 137.3(7) . . . . ?
P1 Au1 Au2 O3B -31.3(7) . . . . ?
C6A Au1 Au2 P2 -124.6(6) . . . . ?
C6B Au1 Au2 P2 -127.5(9) . . . . ?
O1 Au1 Au2 P2 60.38(11) . . . . ?
C26 Au1 Au2 P2 -25.50(14) . . . . ?
P1 Au1 Au2 P2 165.84(5) . . . . ?
C6A Au1 P1 C13 -117.0(7) . . . . ?
C6B Au1 P1 C13 -109.7(13) . . . . ?
O1 Au1 P1 C13 63.4(2) . . . . ?
C26 Au1 P1 C13 -154.4(6) . . . . ?
Au2 Au1 P1 C13 -30.7(2) . . . . ?
C6A Au1 P1 C7 98.5(7) . . . . ?
C6B Au1 P1 C7 105.9(13) . . . . ?
O1 Au1 P1 C7 -81.0(2) . . . . ?
C26 Au1 P1 C7 61.2(6) . . . . ?
Au2 Au1 P1 C7 -175.21(19) . . . . ?
C6A Au1 P1 C1A -5.5(9) . . . . ?
C6B Au1 P1 C1A 1.9(18) . . . . ?
O1 Au1 P1 C1A 174.9(9) . . . . ?
C26 Au1 P1 C1A -42.9(11) . . . . ?
Au2 Au1 P1 C1A 80.8(9) . . . . ?
C6A Au1 P1 C1B -5.9(18) . . . . ?
C6B Au1 P1 C1B 1.5(15) . . . . ?
O1 Au1 P1 C1B 174.6(15) . . . . ?
C26 Au1 P1 C1B -43.2(16) . . . . ?
Au2 Au1 P1 C1B 80.4(15) . . . . ?
O3B Au2 P2 C21 -33(2) . . . . ?
Au1 Au2 P2 C21 26.65(18) . . . . ?
O3B Au2 P2 C27 84(2) . . . . ?
Au1 Au2 P2 C27 144.37(18) . . . . ?
O3B Au2 P2 C33 -156(2) . . . . ?
Au1 Au2 P2 C33 -96.29(19) . . . . ?
C13 P1 C1A C2A -52.2(18) . . . . ?
C7 P1 C1A C2A 65.4(17) . . . . ?
C1B P1 C1A C2A -10(80) . . . . ?
Au1 P1 C1A C2A -177.7(17) . . . . ?
C13 P1 C1A C6A 133.1(12) . . . . ?
C7 P1 C1A C6A -109.3(13) . . . . ?
C1B P1 C1A C6A 176(100) . . . . ?
Au1 P1 C1A C6A 7.6(12) . . . . ?
C6A C1A C2A F1A 179(2) . . . . ?
P1 C1A C2A F1A 5(2) . . . . ?
C6A C1A C2A C3A 0.6(14) . . . . ?
P1 C1A C2A C3A -173(2) . . . . ?
F1A C2A C3A F2A 2.9(17) . . . . ?
C1A C2A C3A F2A -178.5(12) . . . . ?
F1A C2A C3A C4A -178.8(17) . . . . ?
C1A C2A C3A C4A -0.2(12) . . . . ?
F2A C3A C4A F3A -1(2) . . . . ?
C2A C3A C4A F3A -179.6(13) . . . . ?
F2A C3A C4A C5A 178.8(15) . . . . ?
C2A C3A C4A C5A 1(2) . . . . ?
F3A C4A C5A F4A -3(2) . . . . ?
C3A C4A C5A F4A 176.5(14) . . . . ?
F3A C4A C5A C6A 178.9(16) . . . . ?
C3A C4A C5A C6A -1(3) . . . . ?
F4A C5A C6A C1A -176.2(15) . . . . ?
C4A C5A C6A C1A 2(3) . . . . ?
F4A C5A C6A Au1 8(3) . . . . ?
C4A C5A C6A Au1 -173.7(17) . . . . ?
C2A C1A C6A C5A -1(2) . . . . ?
P1 C1A C6A C5A 174.2(18) . . . . ?
C2A C1A C6A Au1 175.3(12) . . . . ?
P1 C1A C6A Au1 -9.1(15) . . . . ?
C6B Au1 C6A C5A 104(13) . . . . ?
C26 Au1 C6A C5A -5(2) . . . . ?
P1 Au1 C6A C5A -177(2) . . . . ?
Au2 Au1 C6A C5A 80(2) . . . . ?
C6B Au1 C6A C1A -71(12) . . . . ?
C26 Au1 C6A C1A 179.0(12) . . . . ?
P1 Au1 C6A C1A 7.3(12) . . . . ?
Au2 Au1 C6A C1A -95.8(13) . . . . ?
C13 P1 C1B C2B -52(3) . . . . ?
C7 P1 C1B C2B 65(3) . . . . ?
C1A P1 C1B C2B 170(84) . . . . ?
Au1 P1 C1B C2B -178(3) . . . . ?
C13 P1 C1B C6B 124.0(19) . . . . ?
C7 P1 C1B C6B -119(2) . . . . ?
C1A P1 C1B C6B -14(80) . . . . ?
Au1 P1 C1B C6B -2(2) . . . . ?
C6B C1B C2B F1B 178(3) . . . . ?
P1 C1B C2B F1B -6(4) . . . . ?
C6B C1B C2B C3B 1(2) . . . . ?
P1 C1B C2B C3B 176(4) . . . . ?
F1B C2B C3B F2B 5(3) . . . . ?
C1B C2B C3B F2B -178(2) . . . . ?
F1B C2B C3B C4B -176(3) . . . . ?
C1B C2B C3B C4B 2(2) . . . . ?
F2B C3B C4B F3B 0(4) . . . . ?
C2B C3B C4B F3B -179(2) . . . . ?
F2B C3B C4B C5B 177(3) . . . . ?
C2B C3B C4B C5B -3(4) . . . . ?
F3B C4B C5B F4B -1(5) . . . . ?
C3B C4B C5B F4B -178(3) . . . . ?
F3B C4B C5B C6B 178(3) . . . . ?
C3B C4B C5B C6B 1(5) . . . . ?
F4B C5B C6B C1B -180(3) . . . . ?
C4B C5B C6B C1B 2(5) . . . . ?
F4B C5B C6B Au1 -2(6) . . . . ?
C4B C5B C6B Au1 179(3) . . . . ?
C2B C1B C6B C5B -2(4) . . . . ?
P1 C1B C6B C5B -179(3) . . . . ?
C2B C1B C6B Au1 179.3(19) . . . . ?
P1 C1B C6B Au1 2(2) . . . . ?
C6A Au1 C6B C5B -81(12) . . . . ?
C26 Au1 C6B C5B -10(4) . . . . ?
P1 Au1 C6B C5B 180(4) . . . . ?
Au2 Au1 C6B C5B 74(4) . . . . ?
C6A Au1 C6B C1B 97(12) . . . . ?
C26 Au1 C6B C1B 168(2) . . . . ?
P1 Au1 C6B C1B -2(2) . . . . ?
Au2 Au1 C6B C1B -108(2) . . . . ?
C26 Au1 O1 C19 -161.2(4) . . . . ?
P1 Au1 O1 C19 10.4(4) . . . . ?
Au2 Au1 O1 C19 113.7(4) . . . . ?
O3B Au2 O3A C39A -29.9(16) . . . . ?
Au1 Au2 O3A C39A -89.0(5) . . . . ?
Au2 O3A C39A O4A -9.8(10) . . . . ?
Au2 O3A C39A C40A 168.6(14) . . . . ?
O3A Au2 O3B C39B 22(2) . . . . ?
P2 Au2 O3B C39B -156(2) . . . . ?
Au1 Au2 O3B C39B 144(3) . . . . ?
Au2 O3B C39B O4B -4(5) . . . . ?
Au2 O3B C39B C40B -172(6) . . . . ?
C13 P1 C7 C8 145.3(4) . . . . ?
C1A P1 C7 C8 24.7(8) . . . . ?
C1B P1 C7 C8 26.4(12) . . . . ?
Au1 P1 C7 C8 -64.2(5) . . . . ?
C13 P1 C7 C12 -35.1(5) . . . . ?
C1A P1 C7 C12 -155.8(8) . . . . ?
C1B P1 C7 C12 -154.1(11) . . . . ?
Au1 P1 C7 C12 115.4(4) . . . . ?
C12 C7 C8 C9 -0.2(8) . . . . ?
P1 C7 C8 C9 179.4(4) . . . . ?
C7 C8 C9 C10 1.2(8) . . . . ?
C8 C9 C10 C11 -1.6(8) . . . . ?
C9 C10 C11 C12 1.0(8) . . . . ?
C10 C11 C12 C7 0.1(8) . . . . ?
C8 C7 C12 C11 -0.5(8) . . . . ?
P1 C7 C12 C11 180.0(4) . . . . ?
C7 P1 C13 C18 131.3(4) . . . . ?
C1A P1 C13 C18 -112.0(9) . . . . ?
C1B P1 C13 C18 -113.2(14) . . . . ?
Au1 P1 C13 C18 -16.2(5) . . . . ?
C7 P1 C13 C14 -48.9(5) . . . . ?
C1A P1 C13 C14 67.9(9) . . . . ?
C1B P1 C13 C14 66.7(14) . . . . ?
Au1 P1 C13 C14 163.6(3) . . . . ?
C18 C13 C14 C15 0.3(8) . . . . ?
P1 C13 C14 C15 -179.5(4) . . . . ?
C13 C14 C15 C16 -0.6(8) . . . . ?
C14 C15 C16 C17 0.6(8) . . . . ?
C15 C16 C17 C18 -0.3(8) . . . . ?
C14 C13 C18 C17 0.0(8) . . . . ?
P1 C13 C18 C17 179.8(4) . . . . ?
C16 C17 C18 C13 0.0(8) . . . . ?
Au1 O1 C19 O2 0.8(8) . . . . ?
Au1 O1 C19 C20 -179.1(4) . . . . ?
C27 P2 C21 C22 41.8(5) . . . . ?
C33 P2 C21 C22 -71.3(5) . . . . ?
Au2 P2 C21 C22 160.2(4) . . . . ?
C27 P2 C21 C26 -137.6(4) . . . . ?
C33 P2 C21 C26 109.2(4) . . . . ?
Au2 P2 C21 C26 -19.3(5) . . . . ?
C26 C21 C22 F5 -178.7(4) . . . . ?
P2 C21 C22 F5 1.9(7) . . . . ?
C26 C21 C22 C23 1.0(8) . . . . ?
P2 C21 C22 C23 -178.5(4) . . . . ?
F5 C22 C23 F6 -1.0(7) . . . . ?
C21 C22 C23 F6 179.3(5) . . . . ?
F5 C22 C23 C24 -180.0(5) . . . . ?
C21 C22 C23 C24 0.3(8) . . . . ?
F6 C23 C24 F7 1.0(8) . . . . ?
C22 C23 C24 F7 -180.0(5) . . . . ?
F6 C23 C24 C25 -179.7(5) . . . . ?
C22 C23 C24 C25 -0.7(8) . . . . ?
F7 C24 C25 F8 1.1(8) . . . . ?
C23 C24 C25 F8 -178.2(5) . . . . ?
F7 C24 C25 C26 179.0(5) . . . . ?
C23 C24 C25 C26 -0.3(8) . . . . ?
F8 C25 C26 C21 179.5(5) . . . . ?
C24 C25 C26 C21 1.6(8) . . . . ?
F8 C25 C26 Au1 7.8(6) . . . . ?
C24 C25 C26 Au1 -170.0(4) . . . . ?
C22 C21 C26 C25 -1.9(7) . . . . ?
P2 C21 C26 C25 177.5(4) . . . . ?
C22 C21 C26 Au1 168.8(4) . . . . ?
P2 C21 C26 Au1 -11.7(6) . . . . ?
C6A Au1 C26 C25 -72.9(8) . . . . ?
C6B Au1 C26 C25 -79.6(13) . . . . ?
O1 Au1 C26 C25 105.9(4) . . . . ?
P1 Au1 C26 C25 -37.6(9) . . . . ?
Au2 Au1 C26 C25 -163.0(4) . . . . ?
C6A Au1 C26 C21 116.3(8) . . . . ?
C6B Au1 C26 C21 109.5(13) . . . . ?
O1 Au1 C26 C21 -64.9(4) . . . . ?
P1 Au1 C26 C21 151.5(4) . . . . ?
Au2 Au1 C26 C21 26.1(4) . . . . ?
C21 P2 C27 C32 82.0(5) . . . . ?
C33 P2 C27 C32 -164.6(4) . . . . ?
Au2 P2 C27 C32 -38.9(5) . . . . ?
C21 P2 C27 C28 -99.7(5) . . . . ?
C33 P2 C27 C28 13.7(5) . . . . ?
Au2 P2 C27 C28 139.4(4) . . . . ?
C32 C27 C28 C29 -0.6(9) . . . . ?
P2 C27 C28 C29 -178.9(5) . . . . ?
C27 C28 C29 C30 -1.9(10) . . . . ?
C28 C29 C30 C31 2.0(9) . . . . ?
C29 C30 C31 C32 0.2(9) . . . . ?
C28 C27 C32 C31 2.8(8) . . . . ?
P2 C27 C32 C31 -178.8(4) . . . . ?
C30 C31 C32 C27 -2.7(9) . . . . ?
C21 P2 C33 C34 171.7(5) . . . . ?
C27 P2 C33 C34 57.9(5) . . . . ?
Au2 P2 C33 C34 -62.5(5) . . . . ?
C21 P2 C33 C38 -7.3(5) . . . . ?
C27 P2 C33 C38 -121.1(5) . . . . ?
Au2 P2 C33 C38 118.5(4) . . . . ?
C38 C33 C34 C35 0.8(9) . . . . ?
P2 C33 C34 C35 -178.2(5) . . . . ?
C33 C34 C35 C36 0.4(10) . . . . ?
C34 C35 C36 C37 -1.8(9) . . . . ?
C35 C36 C37 C38 2.1(9) . . . . ?
C34 C33 C38 C37 -0.5(9) . . . . ?
P2 C33 C38 C37 178.4(4) . . . . ?
C36 C37 C38 C33 -1.0(9) . . . . ?
