#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:47:11 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/75/7127523.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_7127523
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      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 105.0068(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7366(8)
_cell_length_b                   17.7379(9)
_cell_length_c                   29.4924(17)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      3.03
_cell_volume                     7951.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_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_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-Venture CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            112297
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         2.860
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.826
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.296
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         9900
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0168P)²+21.1946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7092
_reflns_number_total             9900
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06978g3.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7127521--7127526.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7127523
_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   0.515
_shelx_estimated_absorpt_t_max   0.580
_exptl_absorpt_special_details
;
SADABS-2016/2 Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Au1 Au 0.55588(2) 0.37939(2) 0.33233(2) 0.03643(5) Uani 1 1 d . . . . .
P1 P 0.72916(5) 0.52611(5) 0.25776(3) 0.02608(18) Uani 1 1 d . . . . .
N1 N 0.46249(19) 0.30510(17) 0.40208(11) 0.0401(7) Uani 1 1 d . . . . .
B1 B 0.7752(2) 0.4825(2) 0.35106(13) 0.0248(8) Uani 1 1 d . . . . .
C1 C 0.4924(2) 0.3360(2) 0.37603(14) 0.0432(9) Uani 1 1 d . . . . .
C2 C 0.6276(2) 0.41616(19) 0.28770(12) 0.0322(8) Uani 1 1 d . . . . .
H2A H 0.664870 0.373949 0.282252 0.039 Uiso 1 1 calc R U . . .
H2B H 0.586100 0.428466 0.257164 0.039 Uiso 1 1 calc R U . . .
C3 C 0.68733(19) 0.48531(18) 0.30392(11) 0.0259(7) Uani 1 1 d . . . . .
H3 H 0.647736 0.524696 0.311565 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8281(2) 0.56791(18) 0.29236(11) 0.0276(7) Uani 1 1 d . . . . .
C5 C 0.8423(2) 0.54588(17) 0.33959(11) 0.0265(7) Uani 1 1 d . . . . .
C6 C 0.9164(2) 0.57750(19) 0.37084(12) 0.0325(8) Uani 1 1 d . . . . .
H6 H 0.928871 0.564908 0.403202 0.039 Uiso 1 1 calc R U . . .
C7 C 0.9718(2) 0.6266(2) 0.35576(13) 0.0402(8) Uani 1 1 d . . . . .
H7 H 1.021971 0.646256 0.377787 0.048 Uiso 1 1 calc R U . . .
C8 C 0.9550(2) 0.6473(2) 0.30917(14) 0.0435(9) Uani 1 1 d . . . . .
H8 H 0.993230 0.681374 0.299301 0.052 Uiso 1 1 calc R U . . .
C9 C 0.8825(2) 0.6182(2) 0.27692(13) 0.0401(8) Uani 1 1 d . . . . .
H9 H 0.870036 0.632348 0.244790 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7469(2) 0.4568(2) 0.21490(12) 0.0360(8) Uani 1 1 d . . . . .
H10 H 0.689492 0.430733 0.201648 0.043 Uiso 1 1 calc R U . . .
C11 C 0.7736(3) 0.4938(2) 0.17388(14) 0.0597(12) Uani 1 1 d . . . . .
H11A H 0.829655 0.520339 0.185619 0.090 Uiso 1 1 calc R U . . .
H11B H 0.728169 0.529801 0.158319 0.090 Uiso 1 1 calc R U . . .
H11C H 0.780246 0.454993 0.151382 0.090 Uiso 1 1 calc R U . . .
C12 C 0.8130(3) 0.3968(2) 0.23789(14) 0.0475(10) Uani 1 1 d . . . . .
H12A H 0.817979 0.359109 0.214418 0.071 Uiso 1 1 calc R U . . .
H12B H 0.793067 0.372277 0.263099 0.071 Uiso 1 1 calc R U . . .
H12C H 0.870464 0.420271 0.250988 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6584(2) 0.59963(18) 0.22475(11) 0.0305(7) Uani 1 1 d . . . . .
H13 H 0.688207 0.620657 0.201424 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6458(3) 0.6640(2) 0.25658(13) 0.0466(10) Uani 1 1 d . . . . .
H14A H 0.609201 0.703254 0.237694 0.070 Uiso 1 1 calc R U . . .
H14B H 0.703281 0.685270 0.272519 0.070 Uiso 1 1 calc R U . . .
H14C H 0.616933 0.644964 0.279988 0.070 Uiso 1 1 calc R U . . .
C15 C 0.5697(2) 0.5672(2) 0.19738(14) 0.0442(9) Uani 1 1 d . . . . .
H15A H 0.540789 0.542922 0.219233 0.066 Uiso 1 1 calc R U . . .
H15B H 0.579334 0.529915 0.174673 0.066 Uiso 1 1 calc R U . . .
H15C H 0.532386 0.607942 0.180703 0.066 Uiso 1 1 calc R U . . .
C16 C 0.82271(19) 0.39947(17) 0.35746(10) 0.0245(7) Uani 1 1 d . . . . .
C17 C 0.90651(19) 0.38481(19) 0.35201(10) 0.0265(7) Uani 1 1 d . . . . .
H17 H 0.939956 0.425445 0.344662 0.032 Uiso 1 1 calc R U . . .
C18 C 0.9428(2) 0.31329(19) 0.35690(11) 0.0288(7) Uani 1 1 d . . . . .
C19 C 0.8974(2) 0.25266(19) 0.36833(11) 0.0301(7) Uani 1 1 d . . . . .
H19 H 0.921959 0.203404 0.371254 0.036 Uiso 1 1 calc R U . . .
C20 C 0.8148(2) 0.26585(17) 0.37545(11) 0.0256(7) Uani 1 1 d . . . . .
C21 C 0.77946(19) 0.33762(18) 0.37059(11) 0.0259(7) Uani 1 1 d . . . . .
H21 H 0.723468 0.345251 0.376412 0.031 Uiso 1 1 calc R U . . .
C22 C 1.0322(2) 0.3023(2) 0.34941(14) 0.0405(9) Uani 1 1 d D U . . .
F1 F 1.09182(19) 0.3464(2) 0.37471(17) 0.0793(14) Uani 0.882(5) 1 d D U P A 1
F2 F 1.0318(2) 0.3147(3) 0.30483(12) 0.0877(14) Uani 0.882(5) 1 d D U P A 1
F3 F 1.0615(2) 0.23214(16) 0.35656(18) 0.0778(13) Uani 0.882(5) 1 d D U P A 1
F1' F 1.0890(11) 0.2803(18) 0.3897(6) 0.066(5) Uani 0.118(5) 1 d D U P A 2
F2' F 1.0696(14) 0.3672(10) 0.3415(11) 0.065(5) Uani 0.118(5) 1 d D U P A 2
F3' F 1.0411(13) 0.2582(15) 0.3187(9) 0.058(5) Uani 0.118(5) 1 d D U P A 2
C23 C 0.7617(2) 0.2025(2) 0.38702(14) 0.0386(8) Uani 1 1 d . . . . .
F4 F 0.69800(15) 0.18075(13) 0.34968(9) 0.0620(7) Uani 1 1 d . . . . .
F5 F 0.80925(14) 0.14060(11) 0.40187(9) 0.0513(6) Uani 1 1 d . . . . .
F6 F 0.72205(18) 0.22061(13) 0.42014(10) 0.0664(7) Uani 1 1 d . . . . .
C24 C 0.7485(2) 0.49893(17) 0.40029(11) 0.0254(7) Uani 1 1 d . . . . .
C25 C 0.8091(2) 0.48335(18) 0.44322(11) 0.0297(7) Uani 1 1 d . . . . .
H25 H 0.865737 0.465263 0.442842 0.036 Uiso 1 1 calc R U . . .
C26 C 0.7902(2) 0.49309(19) 0.48624(12) 0.0336(8) Uani 1 1 d . . . . .
C27 C 0.7084(2) 0.5184(2) 0.48833(12) 0.0373(8) Uani 1 1 d . . . . .
H27 H 0.694730 0.524659 0.517648 0.045 Uiso 1 1 calc R U . . .
C28 C 0.6471(2) 0.53450(19) 0.44687(12) 0.0335(8) Uani 1 1 d . . . . .
C29 C 0.6670(2) 0.52523(18) 0.40380(11) 0.0283(7) Uani 1 1 d . . . . .
H29 H 0.623423 0.537257 0.375845 0.034 Uiso 1 1 calc R U . . .
C30 C 0.8588(3) 0.4747(2) 0.53036(13) 0.0486(10) Uani 1 1 d D . . . .
F7 F 0.8995(9) 0.4094(6) 0.5292(3) 0.094(4) Uani 0.540(15) 1 d D U P B 1
F8 F 0.9245(8) 0.5226(6) 0.5402(5) 0.095(4) Uani 0.540(15) 1 d D U P B 1
F9 F 0.8295(6) 0.4703(10) 0.5677(3) 0.091(3) Uani 0.540(15) 1 d D U P B 1
F7' F 0.8495(9) 0.5174(9) 0.5660(4) 0.089(4) Uani 0.460(15) 1 d D U P B 2
F8' F 0.8531(10) 0.4069(6) 0.5425(5) 0.100(4) Uani 0.460(15) 1 d D U P B 2
F9' F 0.9375(7) 0.4882(11) 0.5276(4) 0.090(4) Uani 0.460(15) 1 d D U P B 2
C31 C 0.5573(3) 0.5611(3) 0.44739(15) 0.0501(11) Uani 1 1 d . . . . .
F10 F 0.54749(17) 0.57304(17) 0.48997(9) 0.0724(8) Uani 1 1 d . . . . .
F11 F 0.5358(2) 0.62435(19) 0.42368(12) 0.1024(12) Uani 1 1 d . . . . .
F12 F 0.49462(17) 0.5124(2) 0.42712(11) 0.0921(10) Uani 1 1 d . . . . .
C32 C 0.4277(2) 0.26556(19) 0.43404(13) 0.0354(8) Uani 1 1 d . . . . .
C33 C 0.4835(3) 0.2486(2) 0.47747(14) 0.0514(11) Uani 1 1 d . . . . .
C34 C 0.4454(4) 0.2089(3) 0.50821(17) 0.0749(15) Uani 1 1 d . . . . .
H34 H 0.480465 0.195344 0.538451 0.090 Uiso 1 1 calc R U . . .
C35 C 0.3584(4) 0.1892(3) 0.4953(2) 0.0787(17) Uani 1 1 d . . . . .
H35 H 0.333707 0.163613 0.517157 0.094 Uiso 1 1 calc R U . . .
C36 C 0.3064(3) 0.2056(3) 0.45194(19) 0.0662(14) Uani 1 1 d . . . . .
H36 H 0.246450 0.190510 0.443861 0.079 Uiso 1 1 calc R U . . .
C37 C 0.3396(3) 0.2438(2) 0.41939(15) 0.0476(10) Uani 1 1 d . . . . .
C38 C 0.2863(3) 0.2598(3) 0.37073(17) 0.0777(16) Uani 1 1 d . . . . .
H38A H 0.278472 0.314336 0.366405 0.117 Uiso 1 1 calc R U . . .
H38B H 0.228581 0.235538 0.365615 0.117 Uiso 1 1 calc R U . . .
H38C H 0.316644 0.239903 0.348157 0.117 Uiso 1 1 calc R U . . .
C39 C 0.5776(3) 0.2728(4) 0.49029(18) 0.0843(17) Uani 1 1 d . . . . .
H39A H 0.607741 0.250349 0.468373 0.126 Uiso 1 1 calc R U . . .
H39B H 0.606114 0.256148 0.522292 0.126 Uiso 1 1 calc R U . . .
H39C H 0.580707 0.327904 0.488609 0.126 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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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 175.19(15) . . ?
C4 P1 C3 99.74(15) . . ?
C4 P1 C13 109.23(15) . . ?
C3 P1 C13 113.36(15) . . ?
C4 P1 C10 113.94(16) . . ?
C3 P1 C10 113.58(16) . . ?
C13 P1 C10 106.99(16) . . ?
C1 N1 C32 178.3(4) . . ?
C5 B1 C24 112.8(3) . . ?
C5 B1 C16 109.9(2) . . ?
C24 B1 C16 105.7(2) . . ?
C5 B1 C3 104.1(2) . . ?
C24 B1 C3 112.5(2) . . ?
C16 B1 C3 111.9(3) . . ?
N1 C1 Au1 172.8(3) . . ?
C3 C2 Au1 116.5(2) . . ?
C3 C2 H2A 108.2 . . ?
Au1 C2 H2A 108.2 . . ?
C3 C2 H2B 108.2 . . ?
Au1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
C2 C3 B1 122.3(3) . . ?
C2 C3 P1 113.3(2) . . ?
B1 C3 P1 104.6(2) . . ?
C2 C3 H3 105.0 . . ?
B1 C3 H3 105.0 . . ?
P1 C3 H3 105.0 . . ?
C9 C4 C5 123.2(3) . . ?
C9 C4 P1 126.7(3) . . ?
C5 C4 P1 110.0(2) . . ?
C6 C5 C4 115.5(3) . . ?
C6 C5 B1 127.6(3) . . ?
C4 C5 B1 116.7(3) . . ?
C7 C6 C5 121.7(3) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C4 118.8(3) . . ?
C8 C9 H9 120.6 . . ?
C4 C9 H9 120.6 . . ?
C12 C10 C11 111.0(3) . . ?
C12 C10 P1 111.7(2) . . ?
C11 C10 P1 112.3(3) . . ?
C12 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
P1 C10 H10 107.2 . . ?
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 111.2(3) . . ?
C14 C13 P1 111.5(2) . . ?
C15 C13 P1 111.1(2) . . ?
C14 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
P1 C13 H13 107.6 . . ?
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 115.4(3) . . ?
C17 C16 B1 124.8(3) . . ?
C21 C16 B1 119.8(3) . . ?
C18 C17 C16 122.5(3) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 C22 120.1(3) . . ?
C17 C18 C22 118.9(3) . . ?
C18 C19 C20 118.0(3) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 C23 119.0(3) . . ?
C19 C20 C23 120.6(3) . . ?
C20 C21 C16 122.7(3) . . ?
C20 C21 H21 118.6 . . ?
C16 C21 H21 118.6 . . ?
F1 C22 F3 107.7(4) . . ?
F1 C22 F2 106.6(4) . . ?
F3 C22 F2 103.0(4) . . ?
F3' C22 F2' 106.1(15) . . ?
F3' C22 F1' 106.7(15) . . ?
F2' C22 F1' 100.5(15) . . ?
F3' C22 C18 118.9(10) . . ?
F1 C22 C18 113.9(3) . . ?
F3 C22 C18 113.7(3) . . ?
F2 C22 C18 111.2(3) . . ?
F2' C22 C18 112.8(9) . . ?
F1' C22 C18 110.1(8) . . ?
F6 C23 F5 106.7(3) . . ?
F6 C23 F4 106.3(3) . . ?
F5 C23 F4 105.6(3) . . ?
F6 C23 C20 112.5(3) . . ?
F5 C23 C20 113.3(3) . . ?
F4 C23 C20 111.9(3) . . ?
C29 C24 C25 115.0(3) . . ?
C29 C24 B1 125.2(3) . . ?
C25 C24 B1 119.7(3) . . ?
C26 C25 C24 123.1(3) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 C30 120.2(3) . . ?
C25 C26 C30 119.5(3) . . ?
C28 C27 C26 118.4(3) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C27 C28 C29 120.9(3) . . ?
C27 C28 C31 120.2(3) . . ?
C29 C28 C31 118.9(3) . . ?
C24 C29 C28 122.4(3) . . ?
C24 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
F8' C30 F9' 109.6(8) . . ?
F9 C30 F8 106.4(7) . . ?
F9 C30 F7 104.5(6) . . ?
F8 C30 F7 102.2(7) . . ?
F8' C30 F7' 106.6(7) . . ?
F9' C30 F7' 104.2(7) . . ?
F8' C30 C26 111.5(6) . . ?
F9' C30 C26 113.3(6) . . ?
F9 C30 C26 114.6(5) . . ?
F8 C30 C26 113.6(6) . . ?
F7 C30 C26 114.3(4) . . ?
F7' C30 C26 111.1(5) . . ?
F11 C31 F10 106.9(4) . . ?
F11 C31 F12 104.8(4) . . ?
F10 C31 F12 106.0(3) . . ?
F11 C31 C28 112.1(3) . . ?
F10 C31 C28 113.9(4) . . ?
F12 C31 C28 112.5(3) . . ?
C33 C32 C37 124.6(4) . . ?
C33 C32 N1 117.9(3) . . ?
C37 C32 N1 117.5(3) . . ?
C32 C33 C34 115.6(4) . . ?
C32 C33 C39 121.4(4) . . ?
C34 C33 C39 123.0(5) . . ?
C35 C34 C33 120.9(5) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C36 C35 C34 121.5(5) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 120.9(5) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C32 116.3(4) . . ?
C36 C37 C38 122.8(4) . . ?
C32 C37 C38 120.8(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C33 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 1.979(4) . ?
Au1 C2 2.049(3) . ?
P1 C4 1.787(3) . ?
P1 C3 1.810(3) . ?
P1 C13 1.824(3) . ?
P1 C10 1.836(3) . ?
N1 C1 1.140(5) . ?
N1 C32 1.396(4) . ?
B1 C5 1.636(5) . ?
B1 C24 1.638(5) . ?
B1 C16 1.641(5) . ?
B1 C3 1.688(5) . ?
C2 C3 1.544(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3 1.0000 . ?
C4 C9 1.393(5) . ?
C4 C5 1.408(4) . ?
C5 C6 1.402(4) . ?
C6 C7 1.384(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C12 1.519(5) . ?
C10 C11 1.528(5) . ?
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(5) . ?
C13 C15 1.532(5) . ?
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 1.394(4) . ?
C16 C21 1.398(4) . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(5) . ?
C18 C22 1.491(4) . ?
C19 C20 1.390(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 C23 1.491(5) . ?
C21 H21 0.9500 . ?
C22 F3' 1.234(14) . ?
C22 F1 1.298(5) . ?
C22 F3 1.326(5) . ?
C22 F2 1.332(5) . ?
C22 F2' 1.341(15) . ?
C22 F1' 1.346(14) . ?
C23 F6 1.328(4) . ?
C23 F5 1.336(4) . ?
C23 F4 1.340(4) . ?
C24 C29 1.394(4) . ?
C24 C25 1.401(4) . ?
C25 C26 1.387(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(5) . ?
C26 C30 1.495(5) . ?
C27 C28 1.377(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(5) . ?
C28 C31 1.493(5) . ?
C29 H29 0.9500 . ?
C30 F8' 1.264(9) . ?
C30 F9' 1.284(10) . ?
C30 F9 1.301(8) . ?
C30 F8 1.311(10) . ?
C30 F7 1.328(8) . ?
C30 F7' 1.335(9) . ?
C31 F11 1.319(5) . ?
C31 F10 1.321(4) . ?
C31 F12 1.332(5) . ?
C32 C33 1.386(5) . ?
C32 C37 1.394(5) . ?
C33 C34 1.400(6) . ?
C33 C39 1.494(6) . ?
C34 C35 1.368(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.359(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.490(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
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
Au1 C2 C3 B1 66.0(3) . . . . ?
Au1 C2 C3 P1 -167.36(15) . . . . ?
C5 B1 C3 C2 152.2(3) . . . . ?
C24 B1 C3 C2 -85.3(4) . . . . ?
C16 B1 C3 C2 33.5(4) . . . . ?
C5 B1 C3 P1 21.8(3) . . . . ?
C24 B1 C3 P1 144.3(2) . . . . ?
C16 B1 C3 P1 -96.9(3) . . . . ?
C4 P1 C3 C2 -153.5(2) . . . . ?
C13 P1 C3 C2 90.5(3) . . . . ?
C10 P1 C3 C2 -31.9(3) . . . . ?
C4 P1 C3 B1 -18.0(2) . . . . ?
C13 P1 C3 B1 -134.0(2) . . . . ?
C10 P1 C3 B1 103.6(2) . . . . ?
C3 P1 C4 C9 -169.0(3) . . . . ?
C13 P1 C4 C9 -49.9(4) . . . . ?
C10 P1 C4 C9 69.7(3) . . . . ?
C3 P1 C4 C5 7.8(3) . . . . ?
C13 P1 C4 C5 126.9(2) . . . . ?
C10 P1 C4 C5 -113.6(2) . . . . ?
C9 C4 C5 C6 -0.6(5) . . . . ?
P1 C4 C5 C6 -177.5(2) . . . . ?
C9 C4 C5 B1 -176.6(3) . . . . ?
P1 C4 C5 B1 6.5(3) . . . . ?
C24 B1 C5 C6 43.4(4) . . . . ?
C16 B1 C5 C6 -74.3(4) . . . . ?
C3 B1 C5 C6 165.7(3) . . . . ?
C24 B1 C5 C4 -141.2(3) . . . . ?
C16 B1 C5 C4 101.0(3) . . . . ?
C3 B1 C5 C4 -19.0(4) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
B1 C5 C6 C7 174.9(3) . . . . ?
C5 C6 C7 C8 1.1(6) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
C7 C8 C9 C4 -0.5(6) . . . . ?
C5 C4 C9 C8 1.1(5) . . . . ?
P1 C4 C9 C8 177.5(3) . . . . ?
C4 P1 C10 C12 53.2(3) . . . . ?
C3 P1 C10 C12 -60.1(3) . . . . ?
C13 P1 C10 C12 174.0(3) . . . . ?
C4 P1 C10 C11 -72.2(3) . . . . ?
C3 P1 C10 C11 174.4(3) . . . . ?
C13 P1 C10 C11 48.6(3) . . . . ?
C4 P1 C13 C14 -51.2(3) . . . . ?
C3 P1 C13 C14 59.1(3) . . . . ?
C10 P1 C13 C14 -175.0(3) . . . . ?
C4 P1 C13 C15 -175.7(2) . . . . ?
C3 P1 C13 C15 -65.5(3) . . . . ?
C10 P1 C13 C15 60.5(3) . . . . ?
C5 B1 C16 C17 -2.4(4) . . . . ?
C24 B1 C16 C17 -124.5(3) . . . . ?
C3 B1 C16 C17 112.8(3) . . . . ?
C5 B1 C16 C21 175.7(3) . . . . ?
C24 B1 C16 C21 53.6(4) . . . . ?
C3 B1 C16 C21 -69.1(4) . . . . ?
C21 C16 C17 C18 3.1(4) . . . . ?
B1 C16 C17 C18 -178.7(3) . . . . ?
C16 C17 C18 C19 -1.1(5) . . . . ?
C16 C17 C18 C22 178.6(3) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C22 C18 C19 C20 179.3(3) . . . . ?
C18 C19 C20 C21 0.7(5) . . . . ?
C18 C19 C20 C23 178.9(3) . . . . ?
C19 C20 C21 C16 1.5(5) . . . . ?
C23 C20 C21 C16 -176.7(3) . . . . ?
C17 C16 C21 C20 -3.4(4) . . . . ?
B1 C16 C21 C20 178.3(3) . . . . ?
C19 C18 C22 F3' 58.8(19) . . . . ?
C17 C18 C22 F3' -121.0(18) . . . . ?
C19 C18 C22 F1 -126.3(4) . . . . ?
C17 C18 C22 F1 54.0(5) . . . . ?
C19 C18 C22 F3 -2.4(5) . . . . ?
C17 C18 C22 F3 177.8(4) . . . . ?
C19 C18 C22 F2 113.3(4) . . . . ?
C17 C18 C22 F2 -66.5(5) . . . . ?
C19 C18 C22 F2' -176.1(15) . . . . ?
C17 C18 C22 F2' 4.2(15) . . . . ?
C19 C18 C22 F1' -64.7(15) . . . . ?
C17 C18 C22 F1' 115.5(15) . . . . ?
C21 C20 C23 F6 -43.6(4) . . . . ?
C19 C20 C23 F6 138.3(3) . . . . ?
C21 C20 C23 F5 -164.7(3) . . . . ?
C19 C20 C23 F5 17.1(5) . . . . ?
C21 C20 C23 F4 76.0(4) . . . . ?
C19 C20 C23 F4 -102.2(4) . . . . ?
C5 B1 C24 C29 106.8(3) . . . . ?
C16 B1 C24 C29 -133.0(3) . . . . ?
C3 B1 C24 C29 -10.7(4) . . . . ?
C5 B1 C24 C25 -75.9(4) . . . . ?
C16 B1 C24 C25 44.3(4) . . . . ?
C3 B1 C24 C25 166.6(3) . . . . ?
C29 C24 C25 C26 0.0(5) . . . . ?
B1 C24 C25 C26 -177.5(3) . . . . ?
C24 C25 C26 C27 0.7(5) . . . . ?
C24 C25 C26 C30 179.7(3) . . . . ?
C25 C26 C27 C28 -0.8(5) . . . . ?
C30 C26 C27 C28 -179.8(3) . . . . ?
C26 C27 C28 C29 0.2(5) . . . . ?
C26 C27 C28 C31 179.2(3) . . . . ?
C25 C24 C29 C28 -0.6(5) . . . . ?
B1 C24 C29 C28 176.7(3) . . . . ?
C27 C28 C29 C24 0.6(5) . . . . ?
C31 C28 C29 C24 -178.4(3) . . . . ?
C27 C26 C30 F8' 88.4(12) . . . . ?
C25 C26 C30 F8' -90.6(12) . . . . ?
C27 C26 C30 F9' -147.4(11) . . . . ?
C25 C26 C30 F9' 33.6(11) . . . . ?
C27 C26 C30 F9 12.8(10) . . . . ?
C25 C26 C30 F9 -166.2(10) . . . . ?
C27 C26 C30 F8 -109.8(9) . . . . ?
C25 C26 C30 F8 71.2(9) . . . . ?
C27 C26 C30 F7 133.3(10) . . . . ?
C25 C26 C30 F7 -45.7(10) . . . . ?
C27 C26 C30 F7' -30.4(10) . . . . ?
C25 C26 C30 F7' 150.6(10) . . . . ?
C27 C28 C31 F11 127.0(4) . . . . ?
C29 C28 C31 F11 -54.0(5) . . . . ?
C27 C28 C31 F10 5.5(6) . . . . ?
C29 C28 C31 F10 -175.5(3) . . . . ?
C27 C28 C31 F12 -115.1(4) . . . . ?
C29 C28 C31 F12 63.9(5) . . . . ?
C37 C32 C33 C34 -2.1(6) . . . . ?
N1 C32 C33 C34 -180.0(4) . . . . ?
C37 C32 C33 C39 178.9(4) . . . . ?
N1 C32 C33 C39 1.1(6) . . . . ?
C32 C33 C34 C35 -0.4(7) . . . . ?
C39 C33 C34 C35 178.6(5) . . . . ?
C33 C34 C35 C36 1.9(8) . . . . ?
C34 C35 C36 C37 -1.0(8) . . . . ?
C35 C36 C37 C32 -1.4(7) . . . . ?
C35 C36 C37 C38 177.1(5) . . . . ?
C33 C32 C37 C36 3.0(6) . . . . ?
N1 C32 C37 C36 -179.2(4) . . . . ?
C33 C32 C37 C38 -175.5(4) . . . . ?
N1 C32 C37 C38 2.3(6) . . . . ?
