#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/73/7117386.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_7117386
loop_
_publ_author_name
'Chen Tan'
'Peng Wang'
'Huan Liu'
'Xiao-Li Zhao'
'Yong Lu'
'Ye Liu'
_publ_section_title
;
 Bifunctional ligands in combination with phosphines and Lewis acidic
 phospheniums for the carbonylative Sonogashira reaction
;
_journal_name_full               Chem.Commun.
_journal_page_first              10871
_journal_paper_doi               10.1039/C5cc03697F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C29 H30 Au Cl F3 N O4 P2 S'
_chemical_formula_weight         839.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-23 deposited with the CCDC.
2015-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.0830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0468(4)
_cell_length_b                   13.1909(3)
_cell_length_c                   14.8731(3)
_cell_measurement_temperature    296(2)
_cell_volume                     3280.86(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37403
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    4.778
_exptl_absorpt_correction_T_max  0.6215
_exptl_absorpt_correction_T_min  0.2388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.608
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5778
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0784P)²+11.5182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                4733
_reflns_number_total             5778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc03697f2.cif
_cod_data_source_block           z2
_cod_original_cell_volume        3280.86(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7117386
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.878033(17) 0.97588(2) 1.05514(2) 0.05493(14) Uani 1 1 d . . .
P1 P 0.78426(11) 0.89385(14) 0.93553(14) 0.0508(4) Uani 1 1 d . . .
P2 P 0.72569(11) 1.09093(14) 0.84483(14) 0.0500(4) Uani 1 1 d . . .
Cl1 Cl 0.97254(14) 1.0549(2) 1.18377(18) 0.0834(7) Uani 1 1 d . . .
O1 O 0.7730(5) 1.0377(5) 0.6641(5) 0.088(2) Uani 1 1 d . . .
N1 N 0.7428(4) 0.9675(4) 0.8328(5) 0.0549(15) Uani 1 1 d . . .
C1 C 0.7037(5) 0.8515(6) 0.9698(6) 0.0596(19) Uani 1 1 d . . .
C2 C 0.7151(6) 0.8514(7) 1.0675(7) 0.074(2) Uani 1 1 d . . .
H2A H 0.7638 0.8726 1.1133 0.089 Uiso 1 1 calc R . .
C3 C 0.6557(7) 0.8205(9) 1.0970(9) 0.092(3) Uani 1 1 d . . .
H3A H 0.6640 0.8221 1.1626 0.110 Uiso 1 1 calc R . .
C4 C 0.5848(8) 0.7876(10) 1.0315(12) 0.107(4) Uani 1 1 d . . .
H4A H 0.5450 0.7651 1.0523 0.129 Uiso 1 1 calc R . .
C5 C 0.5722(6) 0.7876(9) 0.9363(12) 0.108(4) Uani 1 1 d . . .
H5A H 0.5232 0.7653 0.8920 0.129 Uiso 1 1 calc R . .
C6 C 0.6296(5) 0.8196(8) 0.9027(8) 0.083(3) Uani 1 1 d . . .
H6A H 0.6194 0.8200 0.8366 0.100 Uiso 1 1 calc R . .
C7 C 0.8223(5) 0.7840(6) 0.8943(6) 0.0594(19) Uani 1 1 d . . .
C8 C 0.7816(6) 0.6917(6) 0.8742(7) 0.076(2) Uani 1 1 d . . .
H8A H 0.7334 0.6843 0.8826 0.091 Uiso 1 1 calc R . .
C9 C 0.8140(8) 0.6105(8) 0.8414(8) 0.094(3) Uani 1 1 d . . .
H9A H 0.7872 0.5487 0.8278 0.113 Uiso 1 1 calc R . .
C10 C 0.8838(8) 0.6209(9) 0.8293(8) 0.099(4) Uani 1 1 d . . .
H10A H 0.9044 0.5666 0.8063 0.118 Uiso 1 1 calc R . .
C11 C 0.9249(7) 0.7109(8) 0.8507(8) 0.087(3) Uani 1 1 d . . .
H11A H 0.9735 0.7166 0.8430 0.104 Uiso 1 1 calc R . .
C12 C 0.8949(5) 0.7926(7) 0.8833(6) 0.072(2) Uani 1 1 d . . .
H12A H 0.9231 0.8533 0.8978 0.086 Uiso 1 1 calc R . .
C13 C 0.8117(4) 1.1681(6) 0.8637(5) 0.0519(17) Uani 1 1 d . . .
C14 C 0.8821(5) 1.1294(7) 0.8591(6) 0.065(2) Uani 1 1 d . . .
H14A H 0.8873 1.0608 0.8486 0.078 Uiso 1 1 calc R . .
C15 C 0.9446(6) 1.1972(8) 0.8709(8) 0.083(3) Uani 1 1 d . . .
H15A H 0.9917 1.1732 0.8669 0.099 Uiso 1 1 calc R . .
C16 C 0.9383(6) 1.2973(8) 0.8881(8) 0.089(3) Uani 1 1 d . . .
H16A H 0.9811 1.3406 0.8966 0.107 Uiso 1 1 calc R . .
C17 C 0.8696(6) 1.3342(7) 0.8927(8) 0.083(3) Uani 1 1 d . . .
H17A H 0.8658 1.4029 0.9044 0.100 Uiso 1 1 calc R . .
C18 C 0.8050(6) 1.2708(6) 0.8802(7) 0.069(2) Uani 1 1 d . . .
H18A H 0.7579 1.2968 0.8827 0.083 Uiso 1 1 calc R . .
C19 C 0.6980(5) 1.1078(6) 0.9478(6) 0.0569(18) Uani 1 1 d . . .
C20 C 0.7509(6) 1.1467(7) 1.0339(6) 0.069(2) Uani 1 1 d . . .
H20A H 0.8011 1.1689 1.0384 0.082 Uiso 1 1 calc R . .
C21 C 0.7294(9) 1.1528(9) 1.1135(9) 0.105(4) Uani 1 1 d . . .
H21A H 0.7653 1.1787 1.1718 0.127 Uiso 1 1 calc R . .
C22 C 0.6564(13) 1.1214(10) 1.1070(13) 0.132(6) Uani 1 1 d . . .
H22A H 0.6426 1.1253 1.1612 0.158 Uiso 1 1 calc R . .
C23 C 0.6019(9) 1.0835(9) 1.0210(13) 0.114(5) Uani 1 1 d . . .
H23A H 0.5518 1.0620 1.0177 0.136 Uiso 1 1 calc R . .
C24 C 0.6217(6) 1.0773(8) 0.9389(9) 0.085(3) Uani 1 1 d . . .
H24A H 0.5850 1.0536 0.8801 0.101 Uiso 1 1 calc R . .
C25 C 0.6467(5) 1.1333(7) 0.7396(6) 0.075(2) Uani 1 1 d . . .
H25A H 0.6612 1.1246 0.6842 0.112 Uiso 1 1 calc R . .
H25B H 0.6366 1.2037 0.7466 0.112 Uiso 1 1 calc R . .
H25C H 0.5994 1.0946 0.7307 0.112 Uiso 1 1 calc R . .
C26 C 0.7124(6) 0.9196(7) 0.7338(6) 0.072(2) Uani 1 1 d . . .
H26A H 0.6606 0.9484 0.6957 0.087 Uiso 1 1 calc R . .
H26B H 0.7051 0.8476 0.7406 0.087 Uiso 1 1 calc R . .
C27 C 0.7676(8) 0.9343(8) 0.6802(7) 0.090(3) Uani 1 1 d . . .
H27A H 0.8201 0.9074 0.7181 0.108 Uiso 1 1 calc R . .
H27B H 0.7470 0.8985 0.6187 0.108 Uiso 1 1 calc R . .
C28 C 0.8272(9) 1.0565(12) 0.6134(10) 0.125(5) Uani 1 1 d . . .
H28A H 0.8301 1.1280 0.6033 0.188 Uiso 1 1 calc R . .
H28B H 0.8075 1.0225 0.5518 0.188 Uiso 1 1 calc R . .
H28C H 0.8795 1.0313 0.6517 0.188 Uiso 1 1 calc R . .
S1 S 0.5753(4) 1.0578(5) 1.3178(3) 0.197(3) Uani 1 1 d DU . .
O01 O 0.6587(10) 1.035(3) 1.363(3) 0.46(2) Uani 1 1 d DU . .
O02 O 0.5397(8) 0.9815(8) 1.2525(9) 0.157(3) Uani 1 1 d DU . .
O03 O 0.5938(7) 1.1528(7) 1.2911(8) 0.148(3) Uani 1 1 d DU . .
F3 F 0.6112(7) 1.1281(9) 1.4883(9) 0.193(4) Uani 1 1 d DU . .
F2 F 0.5939(13) 0.9668(11) 1.4701(16) 0.290(8) Uani 1 1 d DU . .
F1 F 0.4886(10) 1.070(2) 1.4104(16) 0.748(19) Uani 1 1 d DU . .
C01 C 0.5658(9) 1.0565(11) 1.4335(6) 0.326(7) Uani 1 1 d DU . .
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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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 Cl1 176.90(9) . .
N1 P1 C1 107.3(4) . .
N1 P1 C7 104.2(3) . .
C1 P1 C7 107.3(4) . .
N1 P1 Au1 112.4(2) . .
C1 P1 Au1 112.2(3) . .
C7 P1 Au1 113.0(3) . .
N1 P2 C25 109.4(4) . .
N1 P2 C13 112.7(4) . .
C25 P2 C13 108.8(4) . .
N1 P2 C19 109.4(4) . .
C25 P2 C19 109.1(4) . .
C13 P2 C19 107.4(4) . .
C27 O1 C28 111.0(9) . .
C26 N1 P2 119.9(5) . .
C26 N1 P1 120.5(5) . .
P2 N1 P1 119.2(4) . .
C2 C1 C6 118.1(8) . .
C2 C1 P1 118.6(7) . .
C6 C1 P1 123.2(7) . .
C3 C2 C1 120.8(10) . .
C3 C2 H2A 119.6 . .
C1 C2 H2A 119.6 . .
C4 C3 C2 120.5(12) . .
C4 C3 H3A 119.7 . .
C2 C3 H3A 119.7 . .
C5 C4 C3 119.7(11) . .
C5 C4 H4A 120.2 . .
C3 C4 H4A 120.2 . .
C4 C5 C6 122.0(11) . .
C4 C5 H5A 119.0 . .
C6 C5 H5A 119.0 . .
C5 C6 C1 118.8(11) . .
C5 C6 H6A 120.6 . .
C1 C6 H6A 120.6 . .
C12 C7 C8 119.3(8) . .
C12 C7 P1 118.1(7) . .
C8 C7 P1 122.5(7) . .
C9 C8 C7 119.4(10) . .
C9 C8 H8A 120.3 . .
C7 C8 H8A 120.3 . .
C10 C9 C8 120.4(11) . .
C10 C9 H9A 119.8 . .
C8 C9 H9A 119.8 . .
C9 C10 C11 120.6(10) . .
C9 C10 H10A 119.7 . .
C11 C10 H10A 119.7 . .
C10 C11 C12 120.6(10) . .
C10 C11 H11A 119.7 . .
C12 C11 H11A 119.7 . .
C11 C12 C7 119.6(10) . .
C11 C12 H12A 120.2 . .
C7 C12 H12A 120.2 . .
C18 C13 C14 120.4(8) . .
C18 C13 P2 117.1(6) . .
C14 C13 P2 122.5(6) . .
C13 C14 C15 117.9(8) . .
C13 C14 H14A 121.1 . .
C15 C14 H14A 121.1 . .
C16 C15 C14 121.6(9) . .
C16 C15 H15A 119.2 . .
C14 C15 H15A 119.2 . .
C15 C16 C17 120.1(9) . .
C15 C16 H16A 119.9 . .
C17 C16 H16A 119.9 . .
C16 C17 C18 120.9(9) . .
C16 C17 H17A 119.6 . .
C18 C17 H17A 119.6 . .
C17 C18 C13 119.1(9) . .
C17 C18 H18A 120.4 . .
C13 C18 H18A 120.4 . .
C20 C19 C24 120.7(8) . .
C20 C19 P2 121.5(6) . .
C24 C19 P2 117.8(7) . .
C19 C20 C21 120.0(10) . .
C19 C20 H20A 120.0 . .
C21 C20 H20A 120.0 . .
C22 C21 C20 120.1(13) . .
C22 C21 H21A 119.9 . .
C20 C21 H21A 119.9 . .
C21 C22 C23 121.0(12) . .
C21 C22 H22A 119.5 . .
C23 C22 H22A 119.5 . .
C22 C23 C24 120.2(12) . .
C22 C23 H23A 119.9 . .
C24 C23 H23A 119.9 . .
C19 C24 C23 117.9(12) . .
C19 C24 H24A 121.0 . .
C23 C24 H24A 121.0 . .
P2 C25 H25A 109.5 . .
P2 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
P2 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N1 C26 C27 113.3(8) . .
N1 C26 H26A 108.9 . .
C27 C26 H26A 108.9 . .
N1 C26 H26B 108.9 . .
C27 C26 H26B 108.9 . .
H26A C26 H26B 107.7 . .
O1 C27 C26 108.7(8) . .
O1 C27 H27A 110.0 . .
C26 C27 H27A 110.0 . .
O1 C27 H27B 110.0 . .
C26 C27 H27B 110.0 . .
H27A C27 H27B 108.3 . .
O1 C28 H28A 109.5 . .
O1 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O1 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O02 S1 O03 123.6(8) . .
O02 S1 O01 107.6(19) . .
O03 S1 O01 90.2(17) . .
O02 S1 C01 118.8(8) . .
O03 S1 C01 113.7(8) . .
O01 S1 C01 90.8(19) . .
F3 C01 F1 114.5(11) . .
F3 C01 F2 109.5(9) . .
F1 C01 F2 115.9(11) . .
F3 C01 S1 109.1(9) . .
F1 C01 S1 102.8(7) . .
F2 C01 S1 104.1(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.222(2) .
Au1 Cl1 2.281(2) .
P1 N1 1.726(6) .
P1 C1 1.801(8) .
P1 C7 1.806(8) .
P2 N1 1.679(6) .
P2 C25 1.765(8) .
P2 C13 1.787(8) .
P2 C19 1.795(8) .
O1 C27 1.395(13) .
O1 C28 1.464(15) .
N1 C26 1.503(10) .
C1 C2 1.388(13) .
C1 C6 1.400(12) .
C2 C3 1.364(13) .
C2 H2A 0.9300 .
C3 C4 1.356(17) .
C3 H3A 0.9300 .
C4 C5 1.347(18) .
C4 H4A 0.9300 .
C5 C6 1.375(16) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C12 1.385(12) .
C7 C8 1.395(12) .
C8 C9 1.393(14) .
C8 H8A 0.9300 .
C9 C10 1.343(17) .
C9 H9A 0.9300 .
C10 C11 1.373(16) .
C10 H10A 0.9300 .
C11 C12 1.373(13) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C18 1.390(11) .
C13 C14 1.395(11) .
C14 C15 1.398(13) .
C14 H14A 0.9300 .
C15 C16 1.357(15) .
C15 H15A 0.9300 .
C16 C17 1.358(15) .
C16 H16A 0.9300 .
C17 C18 1.390(13) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.376(12) .
C19 C24 1.393(12) .
C20 C21 1.380(13) .
C20 H20A 0.9300 .
C21 C22 1.35(2) .
C21 H21A 0.9300 .
C22 C23 1.38(2) .
C22 H22A 0.9300 .
C23 C24 1.398(17) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.504(15) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
S1 O02 1.379(8) .
S1 O03 1.393(8) .
S1 O01 1.432(10) .
S1 C01 1.792(5) .
F3 C01 1.313(5) .
F2 C01 1.321(5) .
F1 C01 1.316(5) .
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
Cl1 Au1 P1 N1 150.1(16) . . . .
Cl1 Au1 P1 C1 29.1(17) . . . .
Cl1 Au1 P1 C7 -92.3(16) . . . .
C25 P2 N1 C26 18.4(8) . . . .
C13 P2 N1 C26 -102.8(7) . . . .
C19 P2 N1 C26 137.8(7) . . . .
C25 P2 N1 P1 -153.7(5) . . . .
C13 P2 N1 P1 85.1(5) . . . .
C19 P2 N1 P1 -34.3(6) . . . .
C1 P1 N1 C26 -87.2(7) . . . .
C7 P1 N1 C26 26.4(8) . . . .
Au1 P1 N1 C26 149.0(6) . . . .
C1 P1 N1 P2 84.8(5) . . . .
C7 P1 N1 P2 -161.6(5) . . . .
Au1 P1 N1 P2 -38.9(5) . . . .
N1 P1 C1 C2 -138.6(7) . . . .
C7 P1 C1 C2 109.9(7) . . . .
Au1 P1 C1 C2 -14.7(7) . . . .
N1 P1 C1 C6 40.7(8) . . . .
C7 P1 C1 C6 -70.7(8) . . . .
Au1 P1 C1 C6 164.6(7) . . . .
C6 C1 C2 C3 0.3(14) . . . .
P1 C1 C2 C3 179.6(8) . . . .
C1 C2 C3 C4 1.2(16) . . . .
C2 C3 C4 C5 -1.5(19) . . . .
C3 C4 C5 C6 0(2) . . . .
C4 C5 C6 C1 1.0(18) . . . .
C2 C1 C6 C5 -1.3(14) . . . .
P1 C1 C6 C5 179.3(8) . . . .
N1 P1 C7 C12 79.8(7) . . . .
C1 P1 C7 C12 -166.6(7) . . . .
Au1 P1 C7 C12 -42.5(7) . . . .
N1 P1 C7 C8 -100.7(8) . . . .
C1 P1 C7 C8 12.9(8) . . . .
Au1 P1 C7 C8 137.0(7) . . . .
C12 C7 C8 C9 -1.3(14) . . . .
P1 C7 C8 C9 179.1(8) . . . .
C7 C8 C9 C10 0.1(16) . . . .
C8 C9 C10 C11 1.2(18) . . . .
C9 C10 C11 C12 -1.1(18) . . . .
C10 C11 C12 C7 -0.2(16) . . . .
C8 C7 C12 C11 1.4(13) . . . .
P1 C7 C12 C11 -179.0(7) . . . .
N1 P2 C13 C18 -176.4(6) . . . .
C25 P2 C13 C18 62.1(7) . . . .
C19 P2 C13 C18 -55.8(7) . . . .
N1 P2 C13 C14 5.9(8) . . . .
C25 P2 C13 C14 -115.6(7) . . . .
C19 P2 C13 C14 126.4(7) . . . .
C18 C13 C14 C15 -0.4(12) . . . .
P2 C13 C14 C15 177.3(7) . . . .
C13 C14 C15 C16 1.2(15) . . . .
C14 C15 C16 C17 -1.0(18) . . . .
C15 C16 C17 C18 0.1(17) . . . .
C16 C17 C18 C13 0.7(15) . . . .
C14 C13 C18 C17 -0.5(13) . . . .
P2 C13 C18 C17 -178.3(7) . . . .
N1 P2 C19 C20 104.1(7) . . . .
C25 P2 C19 C20 -136.3(7) . . . .
C13 P2 C19 C20 -18.5(8) . . . .
N1 P2 C19 C24 -74.0(7) . . . .
C25 P2 C19 C24 45.6(8) . . . .
C13 P2 C19 C24 163.4(7) . . . .
C24 C19 C20 C21 2.1(13) . . . .
P2 C19 C20 C21 -176.0(7) . . . .
C19 C20 C21 C22 -0.5(16) . . . .
C20 C21 C22 C23 -1(2) . . . .
C21 C22 C23 C24 0(2) . . . .
C20 C19 C24 C23 -2.7(14) . . . .
P2 C19 C24 C23 175.5(8) . . . .
C22 C23 C24 C19 1.7(17) . . . .
P2 N1 C26 C27 84.2(9) . . . .
P1 N1 C26 C27 -103.8(8) . . . .
C28 O1 C27 C26 179.0(9) . . . .
N1 C26 C27 O1 -63.2(10) . . . .
O02 S1 C01 F3 172.8(11) . . . .
O03 S1 C01 F3 -28.3(13) . . . .
O01 S1 C01 F3 62.2(19) . . . .
O02 S1 C01 F1 -65.3(14) . . . .
O03 S1 C01 F1 93.6(14) . . . .
O01 S1 C01 F1 -175.9(19) . . . .
O02 S1 C01 F2 55.9(12) . . . .
O03 S1 C01 F2 -145.2(11) . . . .
O01 S1 C01 F2 -54.7(18) . . . .
