#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:47:11 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/75/7127524.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_7127524
loop_
_publ_author_name
'Theulier, Cyril A.'
'García-Rodeja, Yago'
'Saffon-Merceron, Nathalie'
'Miqueu, Karinne'
'Bouhadir, Ghenwa'
'Bourissou, Didier'
_publ_section_title
;
 1,1-Phosphaboration of C[triple bond, length as m-dash]C and C[double
 bond, length as m-dash]C bonds at gold.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              347
_journal_page_last               350
_journal_paper_doi               10.1039/d0cc06978g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C39 H36 Au B F12 N P'
_chemical_formula_weight         985.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-06 deposited with the CCDC.	2020-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                108.722(2)
_cell_angle_beta                 100.2329(19)
_cell_angle_gamma                102.5317(19)
_cell_formula_units_Z            2
_cell_length_a                   11.2978(7)
_cell_length_b                   13.6927(10)
_cell_length_c                   14.2787(10)
_cell_measurement_reflns_used    7967
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.18
_cell_measurement_theta_min      2.66
_cell_volume                     1967.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            50155
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         3.313
_diffrn_source                   'incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.865
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         7406
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0189P)²+1.9633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6015
_reflns_number_total             7406
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06978g3.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7127521--7127526.cif.'
_cod_database_code               7127524
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.512
_shelx_estimated_absorpt_t_max   0.927
loop_
_space_group_symop_operation_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_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
Au1 Au 0.16230(2) 0.78065(2) 0.74550(2) 0.02896(7) Uani 1 1 d . . . . .
P1 P 0.21235(11) 0.95124(9) 0.73693(9) 0.0294(3) Uani 1 1 d . . . . .
N1 N 0.2691(3) 0.7268(3) 0.9368(3) 0.0367(10) Uani 1 1 d . . . . .
B1 B 0.1933(4) 0.7298(4) 0.5219(4) 0.0251(11) Uani 1 1 d . . . . .
C1 C 0.2204(4) 0.7433(4) 0.8678(4) 0.0396(12) Uani 1 1 d . . . . .
C2 C 0.0760(4) 0.7070(3) 0.5728(3) 0.0264(10) Uani 1 1 d . . . . .
H2 H 0.005654 0.734530 0.549525 0.032 Uiso 1 1 calc R U . . .
C3 C 0.0400(4) 0.6280(4) 0.6114(3) 0.0345(11) Uani 1 1 d . . . . .
H3A H 0.076581 0.567169 0.592946 0.041 Uiso 1 1 calc R U . . .
H3B H -0.050155 0.605146 0.609057 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2474(4) 0.8589(3) 0.5377(3) 0.0227(9) Uani 1 1 d . . . . .
C5 C 0.2550(4) 0.9526(3) 0.6202(3) 0.0266(10) Uani 1 1 d . . . . .
C6 C 0.3002(4) 1.0557(4) 0.6172(4) 0.0392(12) Uani 1 1 d . . . . .
H6 H 0.300699 1.117252 0.672437 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3432(4) 1.0700(4) 0.5372(4) 0.0409(12) Uani 1 1 d . . . . .
H7 H 0.372206 1.140240 0.536470 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3436(4) 0.9808(4) 0.4582(4) 0.0391(12) Uani 1 1 d . . . . .
H8 H 0.376533 0.988893 0.403484 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2960(4) 0.8794(4) 0.4588(4) 0.0329(11) Uani 1 1 d . . . . .
H9 H 0.295755 0.819168 0.402350 0.039 Uiso 1 1 calc R U . . .
C10 C 0.0825(5) 1.0140(4) 0.7452(4) 0.0448(13) Uani 1 1 d . . . . .
H10 H 0.120762 1.094074 0.773558 0.054 Uiso 1 1 calc R U . . .
C11 C -0.0076(6) 0.9826(6) 0.6408(5) 0.076(2) Uani 1 1 d . . . . .
H11A H -0.050154 0.904902 0.613029 0.115 Uiso 1 1 calc R U . . .
H11B H 0.039400 1.000606 0.594185 0.115 Uiso 1 1 calc R U . . .
H11C H -0.070272 1.022117 0.647892 0.115 Uiso 1 1 calc R U . . .
C12 C 0.0109(5) 0.9853(5) 0.8180(5) 0.0684(18) Uani 1 1 d . . . . .
H12A H -0.050865 1.025572 0.826932 0.103 Uiso 1 1 calc R U . . .
H12B H 0.070001 1.004038 0.884619 0.103 Uiso 1 1 calc R U . . .
H12C H -0.032740 0.907708 0.789313 0.103 Uiso 1 1 calc R U . . .
C13 C 0.3502(4) 1.0484(4) 0.8411(4) 0.0417(13) Uani 1 1 d . . . . .
H13 H 0.367677 1.118626 0.831099 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4645(5) 1.0072(4) 0.8342(4) 0.0546(15) Uani 1 1 d . . . . .
H14A H 0.536780 1.056653 0.891440 0.082 Uiso 1 1 calc R U . . .
H14B H 0.484075 1.003135 0.769132 0.082 Uiso 1 1 calc R U . . .
H14C H 0.446271 0.935296 0.837622 0.082 Uiso 1 1 calc R U . . .
C15 C 0.3269(5) 1.0681(5) 0.9473(4) 0.0643(17) Uani 1 1 d . . . . .
H15A H 0.298568 0.998789 0.954817 0.096 Uiso 1 1 calc R U . . .
H15B H 0.262188 1.105297 0.954367 0.096 Uiso 1 1 calc R U . . .
H15C H 0.405166 1.112690 1.000437 0.096 Uiso 1 1 calc R U . . .
C16 C 0.1290(4) 0.6616(3) 0.3972(3) 0.0247(10) Uani 1 1 d . . . . .
C17 C 0.1702(4) 0.5829(3) 0.3336(3) 0.0252(10) Uani 1 1 d . . . . .
H17 H 0.240837 0.564995 0.362663 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1119(4) 0.5296(3) 0.2290(3) 0.0286(10) Uani 1 1 d . . . . .
C19 C 0.0088(4) 0.5536(3) 0.1836(3) 0.0286(10) Uani 1 1 d . . . . .
H19 H -0.031806 0.517014 0.112429 0.034 Uiso 1 1 calc R U . . .
C20 C -0.0336(4) 0.6325(3) 0.2448(3) 0.0240(10) Uani 1 1 d . . . . .
C21 C 0.0245(4) 0.6844(3) 0.3481(3) 0.0254(10) Uani 1 1 d . . . . .
H21 H -0.007023 0.737829 0.387921 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1574(5) 0.4440(4) 0.1652(4) 0.0452(13) Uani 1 1 d D . . . .
F1 F 0.2748(7) 0.4525(12) 0.2065(9) 0.059(3) Uani 0.69(2) 1 d D U P A 1
F2 F 0.0876(10) 0.3462(8) 0.1397(13) 0.093(4) Uani 0.69(2) 1 d D U P A 1
F3 F 0.1632(13) 0.4568(11) 0.0738(6) 0.070(3) Uani 0.69(2) 1 d D U P A 1
F1' F 0.2785(13) 0.460(3) 0.182(2) 0.066(7) Uani 0.31(2) 1 d D U P A 2
F2' F 0.105(3) 0.407(2) 0.0678(12) 0.081(6) Uani 0.31(2) 1 d D U P A 2
F3' F 0.119(3) 0.3524(17) 0.188(2) 0.075(5) Uani 0.31(2) 1 d D U P A 2
C23 C -0.1405(4) 0.6617(4) 0.1932(3) 0.0308(11) Uani 1 1 d . . . . .
F4 F -0.2359(2) 0.5747(2) 0.1318(2) 0.0589(9) Uani 1 1 d . . . . .
F5 F -0.1060(2) 0.7156(2) 0.1345(2) 0.0475(7) Uani 1 1 d . . . . .
F6 F -0.1877(2) 0.7255(2) 0.2598(2) 0.0409(7) Uani 1 1 d . . . . .
C24 C 0.3087(4) 0.6877(3) 0.5656(3) 0.0240(10) Uani 1 1 d . . . . .
C25 C 0.4300(4) 0.7567(4) 0.6187(3) 0.0279(10) Uani 1 1 d . . . . .
H25 H 0.447725 0.830592 0.627193 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5259(4) 0.7208(4) 0.6598(3) 0.0299(11) Uani 1 1 d . . . . .
C27 C 0.5042(4) 0.6137(4) 0.6485(3) 0.0320(11) Uani 1 1 d . . . . .
H27 H 0.568930 0.589244 0.677208 0.038 Uiso 1 1 calc R U . . .
C28 C 0.3859(4) 0.5432(3) 0.5942(3) 0.0276(10) Uani 1 1 d . . . . .
C29 C 0.2905(4) 0.5796(3) 0.5542(3) 0.0280(10) Uani 1 1 d . . . . .
H29 H 0.209996 0.529304 0.517818 0.034 Uiso 1 1 calc R U . . .
C30 C 0.6527(4) 0.7998(4) 0.7178(4) 0.0405(12) Uani 1 1 d D U . . .
F7 F 0.6886(4) 0.8676(5) 0.6753(5) 0.084(2) Uani 0.837(9) 1 d D U P B 1
F8 F 0.6574(5) 0.8538(6) 0.8129(4) 0.094(2) Uani 0.837(9) 1 d D U P B 1
F9 F 0.7426(4) 0.7514(3) 0.7240(5) 0.0734(17) Uani 0.837(9) 1 d D U P B 1
F7' F 0.7444(19) 0.788(2) 0.6774(19) 0.073(5) Uani 0.163(9) 1 d D U P B 2
F8' F 0.662(2) 0.9056(13) 0.744(3) 0.069(5) Uani 0.163(9) 1 d D U P B 2
F9' F 0.702(2) 0.800(2) 0.8095(16) 0.066(5) Uani 0.163(9) 1 d D U P B 2
C31 C 0.3586(5) 0.4285(4) 0.5848(4) 0.0401(12) Uani 1 1 d . . . . .
F10 F 0.3077(4) 0.4108(3) 0.6567(3) 0.0903(13) Uani 1 1 d . . . . .
F11 F 0.4591(3) 0.3931(2) 0.5916(3) 0.0713(10) Uani 1 1 d . . . . .
F12 F 0.2790(3) 0.3607(2) 0.4959(3) 0.0727(10) Uani 1 1 d . . . . .
C32 C 0.3377(4) 0.7068(3) 1.0168(3) 0.0275(10) Uani 1 1 d . . . . .
C33 C 0.3076(4) 0.7354(4) 1.1099(4) 0.0375(12) Uani 1 1 d . . . . .
C34 C 0.3813(5) 0.7149(4) 1.1871(4) 0.0534(15) Uani 1 1 d . . . . .
H34 H 0.365633 0.732469 1.252846 0.064 Uiso 1 1 calc R U . . .
C35 C 0.4762(5) 0.6694(4) 1.1685(5) 0.0575(16) Uani 1 1 d . . . . .
H35 H 0.525075 0.655979 1.221814 0.069 Uiso 1 1 calc R U . . .
C36 C 0.5016(5) 0.6434(4) 1.0761(5) 0.0537(15) Uani 1 1 d . . . . .
H36 H 0.567804 0.612076 1.065967 0.064 Uiso 1 1 calc R U . . .
C37 C 0.4340(4) 0.6610(4) 0.9967(4) 0.0360(12) Uani 1 1 d . . . . .
C38 C 0.2043(5) 0.7872(5) 1.1271(5) 0.0660(17) Uani 1 1 d . . . . .
H38A H 0.230717 0.861097 1.129095 0.099 Uiso 1 1 calc R U . . .
H38B H 0.187177 0.788768 1.192398 0.099 Uiso 1 1 calc R U . . .
H38C H 0.127861 0.745473 1.070983 0.099 Uiso 1 1 calc R U . . .
C39 C 0.4628(5) 0.6333(4) 0.8941(4) 0.0596(16) Uani 1 1 d . . . . .
H39A H 0.489998 0.699313 0.880724 0.089 Uiso 1 1 calc R U . . .
H39B H 0.387076 0.583911 0.840364 0.089 Uiso 1 1 calc R U . . .
H39C H 0.529971 0.598506 0.894494 0.089 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 '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
C1 Au1 C2 142.76(17) . . ?
C1 Au1 C3 109.46(18) . . ?
C2 Au1 C3 35.39(15) . . ?
C1 Au1 P1 126.62(13) . . ?
C2 Au1 P1 89.47(11) . . ?
C3 Au1 P1 123.91(12) . . ?
C5 P1 C13 104.0(2) . . ?
C5 P1 C10 106.5(2) . . ?
C13 P1 C10 105.9(2) . . ?
C5 P1 Au1 113.65(14) . . ?
C13 P1 Au1 112.89(16) . . ?
C10 P1 Au1 113.20(16) . . ?
C1 N1 C32 174.8(5) . . ?
C24 B1 C2 111.7(3) . . ?
C24 B1 C16 111.5(3) . . ?
C2 B1 C16 103.7(3) . . ?
C24 B1 C4 110.1(3) . . ?
C2 B1 C4 112.9(3) . . ?
C16 B1 C4 106.8(3) . . ?
N1 C1 Au1 171.1(4) . . ?
C3 C2 B1 129.0(4) . . ?
C3 C2 Au1 72.4(2) . . ?
B1 C2 Au1 105.7(2) . . ?
C3 C2 H2 113.4 . . ?
B1 C2 H2 113.4 . . ?
Au1 C2 H2 113.4 . . ?
C2 C3 Au1 72.2(2) . . ?
C2 C3 H3A 116.3 . . ?
Au1 C3 H3A 116.3 . . ?
C2 C3 H3B 116.3 . . ?
Au1 C3 H3B 116.3 . . ?
H3A C3 H3B 113.3 . . ?
C5 C4 C9 114.1(4) . . ?
C5 C4 B1 129.5(4) . . ?
C9 C4 B1 116.4(4) . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 P1 123.8(3) . . ?
C6 C5 P1 115.4(3) . . ?
C7 C6 C5 122.2(5) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 118.6(4) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C7 C8 C9 119.6(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C4 124.6(4) . . ?
C8 C9 H9 117.7 . . ?
C4 C9 H9 117.7 . . ?
C11 C10 C12 110.0(5) . . ?
C11 C10 P1 112.2(4) . . ?
C12 C10 P1 111.0(4) . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
P1 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 110.5(4) . . ?
C14 C13 P1 109.3(3) . . ?
C15 C13 P1 112.0(3) . . ?
C14 C13 H13 108.3 . . ?
C15 C13 H13 108.3 . . ?
P1 C13 H13 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 115.3(4) . . ?
C17 C16 B1 125.8(4) . . ?
C21 C16 B1 118.9(4) . . ?
C18 C17 C16 122.6(4) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 C22 119.2(4) . . ?
C17 C18 C22 120.3(4) . . ?
C18 C19 C20 118.3(4) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 C23 121.7(4) . . ?
C19 C20 C23 117.5(4) . . ?
C20 C21 C16 122.6(4) . . ?
C20 C21 H21 118.7 . . ?
C16 C21 H21 118.7 . . ?
F2' C22 F1' 109.7(15) . . ?
F2 C22 F1 109.7(9) . . ?
F2 C22 F3 105.6(7) . . ?
F1 C22 F3 102.6(7) . . ?
F2' C22 F3' 101.1(12) . . ?
F1' C22 F3' 102.0(18) . . ?
F2' C22 C18 115.6(9) . . ?
F2 C22 C18 115.3(7) . . ?
F1' C22 C18 118.1(16) . . ?
F1 C22 C18 112.5(7) . . ?
F3 C22 C18 110.0(5) . . ?
F3' C22 C18 107.8(11) . . ?
F4 C23 F5 106.3(4) . . ?
F4 C23 F6 107.1(4) . . ?
F5 C23 F6 105.7(3) . . ?
F4 C23 C20 112.1(4) . . ?
F5 C23 C20 112.1(4) . . ?
F6 C23 C20 113.1(4) . . ?
C25 C24 C29 115.6(4) . . ?
C25 C24 B1 122.8(4) . . ?
C29 C24 B1 121.6(4) . . ?
C26 C25 C24 122.2(4) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 C30 120.0(4) . . ?
C25 C26 C30 119.3(4) . . ?
C28 C27 C26 118.2(4) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C27 C28 C29 120.8(4) . . ?
C27 C28 C31 119.2(4) . . ?
C29 C28 C31 119.8(4) . . ?
C28 C29 C24 122.4(4) . . ?
C28 C29 H29 118.8 . . ?
C24 C29 H29 118.8 . . ?
F7 C30 F8 108.7(5) . . ?
F7' C30 F9' 99.1(15) . . ?
F7 C30 F9 105.3(5) . . ?
F8 C30 F9 104.9(5) . . ?
F7' C30 F8' 104.5(16) . . ?
F9' C30 F8' 99.6(15) . . ?
F7' C30 C26 117.0(11) . . ?
F7 C30 C26 113.0(4) . . ?
F8 C30 C26 112.2(4) . . ?
F9' C30 C26 116.3(11) . . ?
F9 C30 C26 112.2(4) . . ?
F8' C30 C26 117.4(9) . . ?
F10 C31 F12 106.0(4) . . ?
F10 C31 F11 105.4(4) . . ?
F12 C31 F11 105.0(4) . . ?
F10 C31 C28 112.6(4) . . ?
F12 C31 C28 112.8(4) . . ?
F11 C31 C28 114.3(4) . . ?
C33 C32 C37 124.9(4) . . ?
C33 C32 N1 118.3(4) . . ?
C37 C32 N1 116.7(4) . . ?
C32 C33 C34 115.4(5) . . ?
C32 C33 C38 122.1(4) . . ?
C34 C33 C38 122.5(5) . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 121.5(5) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 121.6(5) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C32 116.1(5) . . ?
C36 C37 C39 121.7(5) . . ?
C32 C37 C39 122.2(4) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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 C1 2.014(5) . ?
Au1 C2 2.275(4) . ?
Au1 C3 2.276(4) . ?
Au1 P1 2.3293(11) . ?
P1 C5 1.821(4) . ?
P1 C13 1.849(5) . ?
P1 C10 1.856(5) . ?
N1 C1 1.152(5) . ?
N1 C32 1.399(5) . ?
B1 C24 1.640(6) . ?
B1 C2 1.640(6) . ?
B1 C16 1.657(6) . ?
B1 C4 1.665(6) . ?
C2 C3 1.383(6) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.409(6) . ?
C4 C9 1.416(6) . ?
C5 C6 1.410(6) . ?
C6 C7 1.371(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.517(7) . ?
C10 C12 1.522(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.523(7) . ?
C13 C15 1.533(7) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.393(6) . ?
C16 C21 1.412(5) . ?
C17 C18 1.393(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(6) . ?
C18 C22 1.487(6) . ?
C19 C20 1.389(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(6) . ?
C20 C23 1.498(6) . ?
C21 H21 0.9500 . ?
C22 F2' 1.290(15) . ?
C22 F2 1.294(10) . ?
C22 F1' 1.303(15) . ?
C22 F1 1.316(8) . ?
C22 F3 1.381(10) . ?
C22 F3' 1.396(17) . ?
C23 F4 1.336(5) . ?
C23 F5 1.338(5) . ?
C23 F6 1.342(5) . ?
C24 C25 1.398(6) . ?
C24 C29 1.400(6) . ?
C25 C26 1.397(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(6) . ?
C26 C30 1.496(6) . ?
C27 C28 1.382(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(6) . ?
C28 C31 1.490(6) . ?
C29 H29 0.9500 . ?
C30 F7' 1.289(15) . ?
C30 F7 1.296(6) . ?
C30 F8 1.306(6) . ?
C30 F9' 1.330(15) . ?
C30 F9 1.333(6) . ?
C30 F8' 1.350(15) . ?
C31 F10 1.324(5) . ?
C31 F12 1.326(6) . ?
C31 F11 1.328(5) . ?
C32 C33 1.386(6) . ?
C32 C37 1.396(6) . ?
C33 C34 1.401(7) . ?
C33 C38 1.508(7) . ?
C34 C35 1.376(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.352(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.370(7) . ?
C36 H36 0.9500 . ?
C37 C39 1.503(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
