#------------------------------------------------------------------------------
#$Date: 2024-05-05 03:53:40 +0200 (Sun 05 de May de 2024) $
#$Revision: 291577 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/10/1571084.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_1571084
loop_
_publ_author_name
'Hidalgo, Nereida'
'Le Gac, Arnaud'
'Mallet-Ladeira, Sonia'
'Bouhadir, Ghenwa'
'Bourissou, Didier'
_publ_section_title
;
 Chemo-selective Stille-type coupling of acyl-chlorides upon
 phosphine-borane Au(i) catalysis.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              5187
_journal_page_last               5191
_journal_paper_doi               10.1039/d3sc06193k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C48 H80 Au2 B2 Cl P2, C2 F6 N O4 S2'
_chemical_formula_sum            'C50 H80 Au2 B2 Cl F6 N O4 P2 S2'
_chemical_formula_weight         1450.23
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-09-28 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.739(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5720(4)
_cell_length_b                   39.2345(15)
_cell_length_c                   15.7352(6)
_cell_measurement_reflns_used    9601
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.36
_cell_measurement_theta_min      3.04
_cell_volume                     5879.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            135298
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.521
_diffrn_reflns_theta_min         3.039
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.344
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.734
_refine_diff_density_min         -1.969
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         10790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0260P)²+11.2107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0678
_reflns_Friedel_coverage         0
_reflns_number_gt                10632
_reflns_number_total             10790
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06193k2.cif
_cod_data_source_block           B
_cod_depositor_comments
'Adding full bibliography for 1571083--1571085.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1571084
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6697(4) 0.45883(9) 0.1565(2) 0.0329(7) Uani 1 1 d . . . . .
C2 C 0.7296(5) 0.49152(10) 0.1563(3) 0.0461(9) Uani 1 1 d . . . . .
H2 H 0.711738 0.507371 0.199584 0.055 Uiso 1 1 calc R U . . .
C3 C 0.8142(5) 0.50090(11) 0.0941(3) 0.0523(10) Uani 1 1 d . . . . .
H3 H 0.854356 0.523048 0.09462 0.063 Uiso 1 1 calc R U . . .
C4 C 0.8397(4) 0.47810(11) 0.0315(3) 0.0462(9) Uani 1 1 d . . . . .
H4 H 0.896246 0.484594 -0.012063 0.055 Uiso 1 1 calc R U . . .
C5 C 0.7837(4) 0.44579(9) 0.0318(2) 0.0378(8) Uani 1 1 d . . . . .
H5 H 0.802548 0.430356 -0.012157 0.045 Uiso 1 1 calc R U . . .
C6 C 0.6993(3) 0.43482(8) 0.0950(2) 0.0298(6) Uani 1 1 d . . . . .
C7 C 0.5174(4) 0.38574(9) 0.0317(2) 0.0343(7) Uani 1 1 d . . . . .
H7 H 0.439901 0.392999 0.065848 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4937(4) 0.40648(11) -0.0512(2) 0.0453(9) Uani 1 1 d . . . . .
H8A H 0.501354 0.431054 -0.03721 0.054 Uiso 1 1 calc R U . . .
H8B H 0.568509 0.400868 -0.088065 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3516(5) 0.39974(12) -0.1005(3) 0.0591(12) Uani 1 1 d . . . . .
H9A H 0.276336 0.408161 -0.067084 0.071 Uiso 1 1 calc R U . . .
H9B H 0.345028 0.412338 -0.155268 0.071 Uiso 1 1 calc R U . . .
C10 C 0.3307(5) 0.36209(13) -0.1180(3) 0.0617(12) Uani 1 1 d . . . . .
H10A H 0.235702 0.358275 -0.147526 0.074 Uiso 1 1 calc R U . . .
H10B H 0.400159 0.354202 -0.15629 0.074 Uiso 1 1 calc R U . . .
C11 C 0.3471(5) 0.34181(12) -0.0370(3) 0.0577(11) Uani 1 1 d . . . . .
H11A H 0.336881 0.317267 -0.050804 0.069 Uiso 1 1 calc R U . . .
H11B H 0.271698 0.348153 -0.001242 0.069 Uiso 1 1 calc R U . . .
C12 C 0.4895(4) 0.34786(10) 0.0135(3) 0.0459(9) Uani 1 1 d . . . . .
H12A H 0.564291 0.338665 -0.019103 0.055 Uiso 1 1 calc R U . . .
H12B H 0.493091 0.335348 0.068337 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7726(4) 0.36907(9) 0.1238(2) 0.0337(7) Uani 1 1 d . . . . .
H13 H 0.723799 0.348199 0.142201 0.04 Uiso 1 1 calc R U . . .
C14 C 0.8577(4) 0.35924(10) 0.0480(2) 0.0376(8) Uani 1 1 d . . . . .
H14A H 0.792705 0.349979 0.000668 0.045 Uiso 1 1 calc R U . . .
H14B H 0.902144 0.37995 0.026802 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9706(4) 0.33295(10) 0.0739(3) 0.0437(9) Uani 1 1 d . . . . .
H15A H 1.023989 0.328009 0.024593 0.052 Uiso 1 1 calc R U . . .
H15B H 0.925741 0.311512 0.090247 0.052 Uiso 1 1 calc R U . . .
C16 C 1.0713(4) 0.34544(11) 0.1485(3) 0.0509(10) Uani 1 1 d . . . . .
H16A H 1.140249 0.327313 0.165811 0.061 Uiso 1 1 calc R U . . .
H16B H 1.12335 0.365559 0.130499 0.061 Uiso 1 1 calc R U . . .
C17 C 0.9918(5) 0.35491(12) 0.2237(3) 0.0540(11) Uani 1 1 d . . . . .
H17A H 1.058324 0.364413 0.269863 0.065 Uiso 1 1 calc R U . . .
H17B H 0.949286 0.334141 0.245849 0.065 Uiso 1 1 calc R U . . .
C18 C 0.8763(4) 0.38109(10) 0.1987(2) 0.0442(9) Uani 1 1 d . . . . .
H18A H 0.920066 0.402731 0.182884 0.053 Uiso 1 1 calc R U . . .
H18B H 0.82405 0.385634 0.248775 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3827(4) 0.47196(11) 0.2031(3) 0.0482(10) Uani 1 1 d . . . . .
H19 H 0.327841 0.471664 0.253964 0.058 Uiso 1 1 calc R U . . .
C20 C 0.2935(6) 0.45367(14) 0.1315(4) 0.0724(14) Uani 1 1 d . . . . .
H20A H 0.203551 0.465523 0.119666 0.109 Uiso 1 1 calc R U . . .
H20B H 0.276678 0.430157 0.148779 0.109 Uiso 1 1 calc R U . . .
H20C H 0.343024 0.45358 0.079876 0.109 Uiso 1 1 calc R U . . .
C21 C 0.4041(6) 0.50913(12) 0.1812(3) 0.0663(13) Uani 1 1 d . . . . .
H21A H 0.453026 0.510638 0.129525 0.099 Uiso 1 1 calc R U . . .
H21B H 0.460327 0.520308 0.228675 0.099 Uiso 1 1 calc R U . . .
H21C H 0.312614 0.520446 0.171212 0.099 Uiso 1 1 calc R U . . .
C22 C 0.6213(5) 0.46633(10) 0.3377(2) 0.0450(9) Uani 1 1 d . . . . .
H22 H 0.640056 0.491177 0.330293 0.054 Uiso 1 1 calc R U . . .
C23 C 0.5174(6) 0.46241(13) 0.4041(3) 0.0626(12) Uani 1 1 d . . . . .
H23A H 0.488283 0.43852 0.406722 0.094 Uiso 1 1 calc R U . . .
H23B H 0.434936 0.476721 0.388354 0.094 Uiso 1 1 calc R U . . .
H23C H 0.562012 0.469479 0.460129 0.094 Uiso 1 1 calc R U . . .
C24 C 0.7600(5) 0.44871(12) 0.3660(3) 0.0537(10) Uani 1 1 d . . . . .
H24A H 0.802574 0.459238 0.418801 0.081 Uiso 1 1 calc R U . . .
H24B H 0.82361 0.451067 0.321255 0.081 Uiso 1 1 calc R U . . .
H24C H 0.742912 0.424484 0.376051 0.081 Uiso 1 1 calc R U . . .
C25 C 0.2566(3) 0.32371(8) 0.5808(2) 0.0302(7) Uani 1 1 d . . . . .
C26 C 0.1877(4) 0.32818(10) 0.6543(2) 0.0400(8) Uani 1 1 d . . . . .
H26 H 0.161068 0.350421 0.670296 0.048 Uiso 1 1 calc R U . . .
C27 C 0.1580(4) 0.30047(11) 0.7042(2) 0.0433(9) Uani 1 1 d . . . . .
H27 H 0.110373 0.303658 0.753746 0.052 Uiso 1 1 calc R U . . .
C28 C 0.1981(4) 0.26828(10) 0.6814(2) 0.0377(8) Uani 1 1 d . . . . .
H28 H 0.178392 0.24918 0.715301 0.045 Uiso 1 1 calc R U . . .
C29 C 0.2671(3) 0.26381(9) 0.6091(2) 0.0330(7) Uani 1 1 d . . . . .
H29 H 0.295244 0.241496 0.594685 0.04 Uiso 1 1 calc R U . . .
C31 C 0.2969(3) 0.29104(8) 0.55634(19) 0.0275(6) Uani 1 1 d . . . . .
C32 C 0.2893(3) 0.26535(8) 0.39395(19) 0.0263(6) Uani 1 1 d . . . . .
H32 H 0.346398 0.268039 0.344509 0.032 Uiso 1 1 calc R U . . .
C33 C 0.1426(3) 0.27987(8) 0.3676(2) 0.0300(7) Uani 1 1 d . . . . .
H33A H 0.08536 0.27821 0.416485 0.036 Uiso 1 1 calc R U . . .
H33B H 0.151005 0.304284 0.353065 0.036 Uiso 1 1 calc R U . . .
C34 C 0.0682(4) 0.26103(9) 0.2912(2) 0.0347(7) Uani 1 1 d . . . . .
H34A H -0.026847 0.270741 0.277585 0.042 Uiso 1 1 calc R U . . .
H34B H 0.121104 0.264312 0.240927 0.042 Uiso 1 1 calc R U . . .
C35 C 0.0561(4) 0.22307(9) 0.3093(2) 0.0396(8) Uani 1 1 d . . . . .
H35A H -0.005136 0.219557 0.355696 0.048 Uiso 1 1 calc R U . . .
H35B H 0.012708 0.211315 0.257577 0.048 Uiso 1 1 calc R U . . .
C36 C 0.2002(4) 0.20802(9) 0.3354(2) 0.0405(8) Uani 1 1 d . . . . .
H36A H 0.257778 0.209405 0.286593 0.049 Uiso 1 1 calc R U . . .
H36B H 0.190075 0.183658 0.349979 0.049 Uiso 1 1 calc R U . . .
C37 C 0.2748(4) 0.22665(9) 0.4115(2) 0.0371(7) Uani 1 1 d . . . . .
H37A H 0.369393 0.216685 0.42523 0.045 Uiso 1 1 calc R U . . .
H37B H 0.22162 0.223433 0.461726 0.045 Uiso 1 1 calc R U . . .
C38 C 0.5424(3) 0.28083(9) 0.4866(2) 0.0325(7) Uani 1 1 d . . . . .
H38 H 0.568864 0.305395 0.482543 0.039 Uiso 1 1 calc R U . . .
C39 C 0.6093(4) 0.26971(12) 0.5746(2) 0.0434(9) Uani 1 1 d . . . . .
H39A H 0.563623 0.28203 0.619283 0.052 Uiso 1 1 calc R U . . .
H39B H 0.592794 0.245026 0.582047 0.052 Uiso 1 1 calc R U . . .
C40 C 0.7673(4) 0.27666(14) 0.5865(3) 0.0533(11) Uani 1 1 d . . . . .
H40A H 0.783718 0.301568 0.585575 0.064 Uiso 1 1 calc R U . . .
H40B H 0.806719 0.267907 0.64285 0.064 Uiso 1 1 calc R U . . .
C41 C 0.8415(4) 0.25997(15) 0.5173(3) 0.0617(13) Uani 1 1 d . . . . .
H41A H 0.836258 0.234889 0.523156 0.074 Uiso 1 1 calc R U . . .
H41B H 0.941813 0.266596 0.523874 0.074 Uiso 1 1 calc R U . . .
C42 C 0.7765(4) 0.27030(18) 0.4297(3) 0.0718(16) Uani 1 1 d . . . . .
H42A H 0.822657 0.257599 0.385832 0.086 Uiso 1 1 calc R U . . .
H42B H 0.793084 0.294912 0.42111 0.086 Uiso 1 1 calc R U . . .
C43 C 0.6185(4) 0.26327(14) 0.4178(2) 0.0548(12) Uani 1 1 d . . . . .
H43A H 0.579413 0.271503 0.360892 0.066 Uiso 1 1 calc R U . . .
H43B H 0.602185 0.238388 0.420161 0.066 Uiso 1 1 calc R U . . .
C44 C 0.1232(4) 0.38538(9) 0.5081(2) 0.0392(8) Uani 1 1 d . . . . .
H44 H 0.104763 0.393128 0.566438 0.047 Uiso 1 1 calc R U . . .
C45 C 0.1378(5) 0.41705(12) 0.4532(3) 0.0633(13) Uani 1 1 d . . . . .
H45A H 0.163011 0.410197 0.39681 0.095 Uiso 1 1 calc R U . . .
H45B H 0.21125 0.431857 0.480826 0.095 Uiso 1 1 calc R U . . .
H45C H 0.048361 0.429404 0.446709 0.095 Uiso 1 1 calc R U . . .
C46 C 0.0000(4) 0.36324(11) 0.4727(3) 0.0503(10) Uani 1 1 d . . . . .
H46A H -0.086395 0.3768 0.468346 0.075 Uiso 1 1 calc R U . . .
H46B H -0.009571 0.3439 0.511125 0.075 Uiso 1 1 calc R U . . .
H46C H 0.016801 0.354799 0.416032 0.075 Uiso 1 1 calc R U . . .
C47 C 0.4257(4) 0.38817(11) 0.5761(3) 0.0477(9) Uani 1 1 d . . . . .
H47 H 0.438621 0.408363 0.53887 0.057 Uiso 1 1 calc R U . . .
C48 C 0.3893(7) 0.40180(18) 0.6601(4) 0.0860(19) Uani 1 1 d . . . . .
H48A H 0.36969 0.382777 0.69754 0.129 Uiso 1 1 calc R U . . .
H48B H 0.306045 0.416388 0.650821 0.129 Uiso 1 1 calc R U . . .
H48C H 0.468273 0.415136 0.687002 0.129 Uiso 1 1 calc R U . . .
C49 C 0.5644(6) 0.36956(15) 0.5863(5) 0.0865(19) Uani 1 1 d . . . . .
H49A H 0.638186 0.385073 0.610504 0.13 Uiso 1 1 calc R U . . .
H49B H 0.587203 0.361461 0.530427 0.13 Uiso 1 1 calc R U . . .
H49C H 0.557835 0.350074 0.62467 0.13 Uiso 1 1 calc R U . . .
C50 C 0.9333(5) 0.48609(11) 0.6378(3) 0.0531(10) Uani 1 1 d . . . . .
C51 C 0.8778(4) 0.37416(9) 0.7869(3) 0.0430(8) Uani 1 1 d . . . . .
Au1 Au 0.50749(2) 0.39295(2) 0.24652(2) 0.03279(5) Uani 1 1 d . . . . .
Au2 Au 0.36525(2) 0.34827(2) 0.39198(2) 0.03224(5) Uani 1 1 d . . . . .
B1 B 0.6570(4) 0.39589(10) 0.0888(2) 0.0304(8) Uani 1 1 d . . . . .
B2 B 0.3759(4) 0.28096(9) 0.4754(2) 0.0272(7) Uani 1 1 d . . . . .
Cl1 Cl 0.45566(11) 0.33481(2) 0.26195(6) 0.0467(2) Uani 1 1 d . . . . .
F1 F 0.9062(4) 0.49985(8) 0.5609(2) 0.0842(10) Uani 1 1 d . . . . .
F2 F 0.9087(4) 0.50952(7) 0.6944(2) 0.0792(9) Uani 1 1 d . . . . .
F3 F 1.0678(3) 0.47820(8) 0.6485(2) 0.0815(9) Uani 1 1 d . . . . .
F4 F 0.7550(3) 0.37689(6) 0.8183(2) 0.0674(8) Uani 1 1 d . . . . .
F5 F 0.8576(3) 0.36066(6) 0.70980(18) 0.0627(7) Uani 1 1 d . . . . .
F6 F 0.9561(3) 0.35241(6) 0.83613(18) 0.0597(6) Uani 1 1 d . . . . .
N1 N 0.8454(3) 0.43922(8) 0.7430(2) 0.0401(7) Uani 1 1 d . . . . .
O1 O 0.6835(3) 0.46174(8) 0.6280(2) 0.0581(8) Uani 1 1 d . . . . .
O2 O 0.8724(3) 0.42483(7) 0.58738(17) 0.0510(7) Uani 1 1 d . . . . .
O3 O 0.9901(3) 0.42389(8) 0.87361(17) 0.0535(7) Uani 1 1 d . . . . .
O4 O 1.0822(3) 0.40965(7) 0.73796(17) 0.0450(6) Uani 1 1 d . . . . .
P1 P 0.54819(10) 0.44900(2) 0.23428(5) 0.03404(18) Uani 1 1 d . . . . .
P2 P 0.28817(9) 0.36130(2) 0.51819(5) 0.03201(17) Uani 1 1 d . . . . .
S1 S 0.82234(9) 0.44866(2) 0.64560(6) 0.03866(19) Uani 1 1 d . . . . .
S2 S 0.96477(9) 0.41538(2) 0.78523(5) 0.03420(17) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.298 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.009 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C6 C1 C2 120.2(3) . . ?
C6 C1 P1 120.7(3) . . ?
C2 C1 P1 119.0(3) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 122.3(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 116.9(3) . . ?
C1 C6 B1 128.7(3) . . ?
C5 C6 B1 114.4(3) . . ?
C12 C7 C8 110.4(3) . . ?
C12 C7 B1 118.1(3) . . ?
C8 C7 B1 113.1(3) . . ?
C12 C7 H7 104.6 . . ?
C8 C7 H7 104.6 . . ?
B1 C7 H7 104.6 . . ?
C9 C8 C7 112.9(4) . . ?
C9 C8 H8A 109 . . ?
C7 C8 H8A 109 . . ?
C9 C8 H8B 109 . . ?
C7 C8 H8B 109 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 111.0(4) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108 . . ?
C11 C10 C9 111.3(4) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108 . . ?
C10 C11 C12 111.9(4) . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C7 112.2(3) . . ?
C11 C12 H12A 109.2 . . ?
C7 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C7 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C18 C13 C14 108.5(3) . . ?
C18 C13 B1 116.0(3) . . ?
C14 C13 B1 107.3(3) . . ?
C18 C13 H13 108.3 . . ?
C14 C13 H13 108.3 . . ?
B1 C13 H13 108.3 . . ?
C15 C14 C13 111.9(3) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 111.5(3) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108 . . ?
C17 C16 C15 110.6(3) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C18 111.8(3) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C13 112.6(3) . . ?
C17 C18 H18A 109.1 . . ?
C13 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C13 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C21 C19 C20 111.3(4) . . ?
C21 C19 P1 113.4(3) . . ?
C20 C19 P1 111.7(3) . . ?
C21 C19 H19 106.7 . . ?
C20 C19 H19 106.7 . . ?
P1 C19 H19 106.7 . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 111.3(3) . . ?
C23 C22 P1 110.7(3) . . ?
C24 C22 P1 109.6(3) . . ?
C23 C22 H22 108.4 . . ?
C24 C22 H22 108.4 . . ?
P1 C22 H22 108.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C31 120.4(3) . . ?
C26 C25 P2 117.7(3) . . ?
C31 C25 P2 121.8(2) . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28 120 . . ?
C29 C28 H28 120 . . ?
C28 C29 C31 122.2(3) . . ?
C28 C29 H29 118.9 . . ?
C31 C29 H29 118.9 . . ?
C29 C31 C25 117.2(3) . . ?
C29 C31 B2 115.2(3) . . ?
C25 C31 B2 127.7(3) . . ?
C33 C32 C37 108.4(3) . . ?
C33 C32 B2 117.8(3) . . ?
C37 C32 B2 106.5(3) . . ?
C33 C32 H32 107.9 . . ?
C37 C32 H32 107.9 . . ?
B2 C32 H32 107.9 . . ?
C34 C33 C32 112.1(3) . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 111.4(3) . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108 . . ?
C36 C35 C34 110.3(3) . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 C37 111.6(3) . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 108 . . ?
C36 C37 C32 111.9(3) . . ?
C36 C37 H37A 109.2 . . ?
C32 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C32 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C43 C38 C39 109.1(3) . . ?
C43 C38 B2 117.9(3) . . ?
C39 C38 B2 115.2(3) . . ?
C43 C38 H38 104.3 . . ?
C39 C38 H38 104.3 . . ?
B2 C38 H38 104.3 . . ?
C40 C39 C38 112.2(3) . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 111.5(4) . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108 . . ?
C40 C41 C42 111.2(4) . . ?
C40 C41 H41A 109.4 . . ?
C42 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108 . . ?
C41 C42 C43 112.0(4) . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C38 C43 C42 111.6(4) . . ?
C38 C43 H43A 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C38 C43 H43B 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108 . . ?
C46 C44 C45 111.6(4) . . ?
C46 C44 P2 111.5(3) . . ?
C45 C44 P2 110.0(3) . . ?
C46 C44 H44 107.9 . . ?
C45 C44 H44 107.9 . . ?
P2 C44 H44 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C49 110.9(5) . . ?
C48 C47 P2 114.8(3) . . ?
C49 C47 P2 110.6(3) . . ?
C48 C47 H47 106.7 . . ?
C49 C47 H47 106.7 . . ?
P2 C47 H47 106.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
F2 C50 F3 108.4(4) . . ?
F2 C50 F1 107.5(4) . . ?
F3 C50 F1 108.1(4) . . ?
F2 C50 S1 111.8(3) . . ?
F3 C50 S1 111.7(3) . . ?
F1 C50 S1 109.1(3) . . ?
F5 C51 F4 108.7(3) . . ?
F5 C51 F6 107.4(3) . . ?
F4 C51 F6 107.7(3) . . ?
F5 C51 S2 111.6(3) . . ?
F4 C51 S2 111.0(3) . . ?
F6 C51 S2 110.2(3) . . ?
P1 Au1 Cl1 177.48(3) . . ?
P1 Au1 Au2 132.07(2) . . ?
Cl1 Au1 Au2 45.90(2) . . ?
P2 Au2 Cl1 177.68(3) . . ?
P2 Au2 Au1 133.68(2) . . ?
Cl1 Au2 Au1 45.71(2) . . ?
C6 B1 C13 117.0(3) . . ?
C6 B1 C7 118.3(3) . . ?
C13 B1 C7 123.4(3) . . ?
C32 B2 C38 121.9(3) . . ?
C32 B2 C31 119.5(3) . . ?
C38 B2 C31 117.6(3) . . ?
Au1 Cl1 Au2 88.39(3) . . ?
S2 N1 S1 125.30(19) . . ?
C1 P1 C22 107.81(18) . . ?
C1 P1 C19 107.95(17) . . ?
C22 P1 C19 107.20(19) . . ?
C1 P1 Au1 113.28(11) . . ?
C22 P1 Au1 109.93(13) . . ?
C19 P1 Au1 110.45(15) . . ?
C25 P2 C44 106.10(16) . . ?
C25 P2 C47 110.12(18) . . ?
C44 P2 C47 108.22(19) . . ?
C25 P2 Au2 112.49(11) . . ?
C44 P2 Au2 113.37(12) . . ?
C47 P2 Au2 106.49(14) . . ?
O2 S1 O1 118.56(19) . . ?
O2 S1 N1 116.70(17) . . ?
O1 S1 N1 108.17(18) . . ?
O2 S1 C50 104.44(19) . . ?
O1 S1 C50 103.6(2) . . ?
N1 S1 C50 103.3(2) . . ?
O4 S2 O3 118.63(18) . . ?
O4 S2 N1 116.81(16) . . ?
O3 S2 N1 108.55(18) . . ?
O4 S2 C51 104.63(17) . . ?
O3 S2 C51 103.14(19) . . ?
N1 S2 C51 102.75(18) . . ?
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
C1 C6 1.400(5) . ?
C1 C2 1.405(5) . ?
C1 P1 1.812(3) . ?
C2 C3 1.382(6) . ?
C2 H2 0.95 . ?
C3 C4 1.370(6) . ?
C3 H3 0.95 . ?
C4 C5 1.376(5) . ?
C4 H4 0.95 . ?
C5 C6 1.410(5) . ?
C5 H5 0.95 . ?
C6 B1 1.580(5) . ?
C7 C12 1.532(5) . ?
C7 C8 1.535(5) . ?
C7 B1 1.586(5) . ?
C7 H7 1 . ?
C8 C9 1.520(6) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.512(7) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.499(7) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.525(6) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C18 1.537(5) . ?
C13 C14 1.559(5) . ?
C13 B1 1.585(5) . ?
C13 H13 1 . ?
C14 C15 1.520(5) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.523(5) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.515(6) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.532(5) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C21 1.517(6) . ?
C19 C20 1.524(7) . ?
C19 P1 1.846(4) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.522(6) . ?
C22 C24 1.523(6) . ?
C22 P1 1.836(4) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26 1.399(5) . ?
C25 C31 1.404(5) . ?
C25 P2 1.816(3) . ?
C26 C27 1.387(5) . ?
C26 H26 0.95 . ?
C27 C28 1.378(5) . ?
C27 H27 0.95 . ?
C28 C29 1.383(5) . ?
C28 H28 0.95 . ?
C29 C31 1.399(5) . ?
C29 H29 0.95 . ?
C31 B2 1.594(4) . ?
C32 C33 1.533(4) . ?
C32 C37 1.552(4) . ?
C32 B2 1.579(5) . ?
C32 H32 1 . ?
C33 C34 1.525(4) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.523(5) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.519(5) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 C37 1.520(5) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C43 1.528(5) . ?
C38 C39 1.530(5) . ?
C38 B2 1.586(5) . ?
C38 H38 1 . ?
C39 C40 1.529(5) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C41 1.508(6) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.510(6) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 C43 1.530(6) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 C46 1.524(6) . ?
C44 C45 1.527(6) . ?
C44 P2 1.833(4) . ?
C44 H44 1 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 C48 1.500(6) . ?
C47 C49 1.509(7) . ?
C47 P2 1.853(4) . ?
C47 H47 1 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 F2 1.317(5) . ?
C50 F3 1.319(5) . ?
C50 F1 1.327(5) . ?
C50 S1 1.824(4) . ?
C51 F5 1.320(5) . ?
C51 F4 1.324(4) . ?
C51 F6 1.332(5) . ?
C51 S2 1.820(4) . ?
Au1 P1 2.2450(9) . ?
Au1 Cl1 2.3518(9) . ?
Au1 Au2 3.2844(2) . ?
Au2 P2 2.2456(9) . ?
Au2 Cl1 2.3597(9) . ?
N1 S2 1.571(3) . ?
N1 S1 1.571(3) . ?
O1 S1 1.426(3) . ?
O2 S1 1.425(3) . ?
O3 S2 1.427(3) . ?
O4 S2 1.426(3) . ?
