#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:47:11 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/75/7127526.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_7127526
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_moiety         'C45 H38 Au B F12 N P, C H Cl3'
_chemical_formula_sum            'C46 H39 Au B Cl3 F12 N P'
_chemical_formula_weight         1178.88
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2020-10-06 deposited with the CCDC.	2020-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.4404(10)
_cell_length_b                   22.2609(11)
_cell_length_c                   23.8142(10)
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      2.54
_cell_volume                     9775.7(8)
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_collection       APEX2
_computing_data_reduction        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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            292862
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.539
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.285
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.8
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         8931
_refine_ls_number_restraints     750
_refine_ls_restrained_S_all      1.1
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0319P)²+17.2017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0763
_reflns_Friedel_coverage         0
_reflns_number_gt                7121
_reflns_number_total             8931
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06978g3.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7127521--7127526.cif.'
_cod_database_code               7127526
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
C1 C 0.49172(18) 0.34613(15) 0.61125(14) 0.0337(7) Uani 1 1 d . . . . .
C2 C 0.4921(2) 0.34941(18) 0.55225(15) 0.0432(9) Uani 1 1 d . . . . .
H2 H 0.448192 0.341041 0.532936 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5521(2) 0.36396(18) 0.52084(16) 0.0504(10) Uani 1 1 d . . . . .
H3 H 0.54928 0.36458 0.481009 0.06 Uiso 1 1 calc R U . . .
C4 C 0.6159(2) 0.37755(18) 0.54728(17) 0.0491(10) Uani 1 1 d . . . . .
H4 H 0.657564 0.388151 0.525976 0.059 Uiso 1 1 calc R U . . .
C5 C 0.6193(2) 0.37573(17) 0.60543(16) 0.0439(9) Uani 1 1 d . . . . .
H5 H 0.663482 0.38554 0.623794 0.053 Uiso 1 1 calc R U . . .
C6 C 0.55883(18) 0.35969(15) 0.63749(14) 0.0347(7) Uani 1 1 d . . . . .
C7 C 0.6680(2) 0.3433(2) 0.72683(17) 0.0495(10) Uani 1 1 d . . . . .
H7 H 0.696406 0.375841 0.708016 0.059 Uiso 1 1 calc R U . . .
C8 C 0.6909(2) 0.2831(2) 0.7019(2) 0.0644(12) Uani 1 1 d . . . . .
H8A H 0.743006 0.277184 0.707963 0.097 Uiso 1 1 calc R U . . .
H8B H 0.680624 0.282849 0.661546 0.097 Uiso 1 1 calc R U . . .
H8C H 0.663909 0.250674 0.72023 0.097 Uiso 1 1 calc R U . . .
C9 C 0.6840(2) 0.3453(2) 0.78977(18) 0.0656(13) Uani 1 1 d . . . . .
H9A H 0.654447 0.315178 0.809126 0.098 Uiso 1 1 calc R U . . .
H9B H 0.672472 0.38532 0.804413 0.098 Uiso 1 1 calc R U . . .
H9C H 0.73552 0.336722 0.796117 0.098 Uiso 1 1 calc R U . . .
C10 C 0.5478(2) 0.43320(17) 0.73773(15) 0.0414(8) Uani 1 1 d . . . . .
H10 H 0.501595 0.444171 0.718256 0.05 Uiso 1 1 calc R U . . .
C11 C 0.5318(2) 0.4372(2) 0.80065(17) 0.0544(11) Uani 1 1 d . . . . .
H11A H 0.577482 0.436659 0.821648 0.082 Uiso 1 1 calc R U . . .
H11B H 0.501937 0.402816 0.811997 0.082 Uiso 1 1 calc R U . . .
H11C H 0.505675 0.474548 0.808617 0.082 Uiso 1 1 calc R U . . .
C12 C 0.6038(2) 0.47955(18) 0.71907(19) 0.0527(10) Uani 1 1 d . . . . .
H12A H 0.585048 0.520045 0.726131 0.079 Uiso 1 1 calc R U . . .
H12B H 0.613482 0.474691 0.678869 0.079 Uiso 1 1 calc R U . . .
H12C H 0.648809 0.473671 0.740243 0.079 Uiso 1 1 calc R U . . .
C13 C 0.4746(2) 0.21201(19) 0.80388(17) 0.0515(10) Uani 1 1 d . . . . .
C22 C 0.34586(18) 0.33784(16) 0.60179(14) 0.0367(8) Uani 1 1 d . . . . .
C23 C 0.32037(19) 0.39677(17) 0.59794(15) 0.0394(8) Uani 1 1 d . . . . .
H23 H 0.345846 0.427602 0.617227 0.047 Uiso 1 1 calc R U . . .
C24 C 0.2592(2) 0.41208(19) 0.56702(16) 0.0465(9) Uani 1 1 d D . . . .
C28 C 0.2328(8) 0.4741(5) 0.5638(6) 0.067(3) Uani 0.453(11) 1 d D U P A 1
F1 F 0.2829(5) 0.5103(4) 0.5457(7) 0.098(3) Uani 0.453(11) 1 d D U P A 1
F2 F 0.2125(9) 0.4941(5) 0.6124(4) 0.106(3) Uani 0.453(11) 1 d D U P A 1
F3 F 0.1787(6) 0.4823(5) 0.5285(6) 0.100(3) Uani 0.453(11) 1 d D U P A 1
C28' C 0.2351(6) 0.4760(4) 0.5670(5) 0.063(2) Uani 0.547(11) 1 d D U P A 2
F1' F 0.2815(4) 0.5158(3) 0.5872(5) 0.098(3) Uani 0.547(11) 1 d D U P A 2
F2' F 0.1750(5) 0.4847(4) 0.5965(5) 0.096(3) Uani 0.547(11) 1 d D U P A 2
F3' F 0.2206(8) 0.4958(4) 0.5161(3) 0.108(3) Uani 0.547(11) 1 d D U P A 2
C25 C 0.2206(2) 0.3680(2) 0.53908(18) 0.0557(11) Uani 1 1 d . . . . .
H25 H 0.178095 0.377798 0.51854 0.067 Uiso 1 1 calc R U . . .
C26 C 0.2450(2) 0.3096(2) 0.54157(18) 0.0537(11) Uani 1 1 d . . . . .
C27 C 0.3068(2) 0.29492(18) 0.57211(17) 0.0467(9) Uani 1 1 d . . . . .
H27 H 0.322871 0.254364 0.572677 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2035(3) 0.2601(3) 0.5132(3) 0.0802(16) Uani 1 1 d . . . . .
C30 C 0.42171(18) 0.25000(16) 0.65322(14) 0.0352(7) Uani 1 1 d . . . . .
C31 C 0.3623(2) 0.21975(16) 0.67659(15) 0.0416(8) Uani 1 1 d . . . . .
H31 H 0.320249 0.24216 0.686311 0.05 Uiso 1 1 calc R U . . .
C32 C 0.3626(2) 0.15842(18) 0.68600(17) 0.0480(9) Uani 1 1 d D . . . .
C37 C 0.2988(4) 0.1287(4) 0.7133(4) 0.0653(19) Uani 0.680(9) 1 d D U P B 1
F7 F 0.2382(3) 0.1597(3) 0.7073(4) 0.096(2) Uani 0.680(9) 1 d D U P B 1
F8 F 0.2888(7) 0.0736(4) 0.6955(4) 0.090(3) Uani 0.680(9) 1 d D U P B 1
F9 F 0.3074(4) 0.1228(4) 0.7689(2) 0.103(2) Uani 0.680(9) 1 d D U P B 1
C37' C 0.2921(9) 0.1306(9) 0.7033(8) 0.075(3) Uani 0.320(9) 1 d D U P B 2
F7' F 0.2673(9) 0.1532(6) 0.7505(7) 0.099(4) Uani 0.320(9) 1 d D U P B 2
F8' F 0.2403(6) 0.1348(7) 0.6652(7) 0.101(3) Uani 0.320(9) 1 d D U P B 2
F9' F 0.2960(14) 0.0721(8) 0.7134(9) 0.082(4) Uani 0.320(9) 1 d D U P B 2
C33 C 0.4236(2) 0.12439(18) 0.67395(17) 0.0527(10) Uani 1 1 d . . . . .
H33 H 0.424146 0.082286 0.680427 0.063 Uiso 1 1 calc R U . . .
C34 C 0.4838(2) 0.15359(18) 0.65216(17) 0.0482(9) Uani 1 1 d D . . . .
C36 C 0.5485(8) 0.1151(7) 0.6400(7) 0.077(3) Uani 0.417(14) 1 d D U P C 1
F10 F 0.6020(7) 0.1446(6) 0.6168(8) 0.105(4) Uani 0.417(14) 1 d D U P C 1
F11 F 0.5305(8) 0.0646(5) 0.6130(6) 0.097(3) Uani 0.417(14) 1 d D U P C 1
F12 F 0.5742(7) 0.0923(8) 0.6865(5) 0.100(3) Uani 0.417(14) 1 d D U P C 1
C36' C 0.5545(6) 0.1206(5) 0.6433(5) 0.068(2) Uani 0.583(14) 1 d D U P C 2
F10' F 0.5842(6) 0.1345(5) 0.5942(3) 0.085(2) Uani 0.583(14) 1 d D U P C 2
F11' F 0.5482(5) 0.0615(3) 0.6415(6) 0.103(3) Uani 0.583(14) 1 d D U P C 2
F12' F 0.6028(5) 0.1302(6) 0.6833(4) 0.111(3) Uani 0.583(14) 1 d D U P C 2
C35 C 0.4825(2) 0.21502(16) 0.64094(16) 0.0407(8) Uani 1 1 d . . . . .
H35 H 0.523823 0.233487 0.624573 0.049 Uiso 1 1 calc R U . . .
C38 C 0.39769(17) 0.35512(15) 0.70003(15) 0.0340(7) Uani 1 1 d . . . . .
C39 C 0.37361(18) 0.37920(16) 0.74114(15) 0.0372(8) Uani 1 1 d . . . . .
C40 C 0.34491(17) 0.41103(17) 0.78894(15) 0.0391(8) Uani 1 1 d . . . . .
C41 C 0.3180(2) 0.46872(18) 0.78303(18) 0.0494(10) Uani 1 1 d . . . . .
H41 H 0.318411 0.487486 0.747207 0.059 Uiso 1 1 calc R U . . .
C42 C 0.2905(2) 0.4992(2) 0.8288(2) 0.0654(13) Uani 1 1 d . . . . .
H42 H 0.272033 0.53868 0.824133 0.078 Uiso 1 1 calc R U . . .
C43 C 0.2897(2) 0.4733(3) 0.8803(2) 0.0768(17) Uani 1 1 d . . . . .
H43 H 0.271073 0.494736 0.911665 0.092 Uiso 1 1 calc R U . . .
C44 C 0.3157(2) 0.4161(3) 0.88711(18) 0.0764(16) Uani 1 1 d . . . . .
H44 H 0.314774 0.398007 0.923212 0.092 Uiso 1 1 calc R U . . .
C45 C 0.3433(2) 0.3845(2) 0.84170(17) 0.0561(11) Uani 1 1 d . . . . .
H45 H 0.361111 0.344763 0.846683 0.067 Uiso 1 1 calc R U . . .
Au1 Au 0.50786(2) 0.28155(2) 0.75812(2) 0.04125(6) Uani 1 1 d . . . . .
B1 B 0.4165(2) 0.32227(18) 0.64183(16) 0.0339(8) Uani 1 1 d . . . . .
N1 N 0.4628(2) 0.17106(16) 0.83155(14) 0.0527(8) Uani 1 1 d D . . . .
C14 C 0.4520(3) 0.12228(19) 0.86742(16) 0.0574(12) Uani 1 1 d D . . . .
C15 C 0.3862(7) 0.1275(6) 0.8976(7) 0.074(2) Uani 0.608(16) 1 d D U P D 1
C16 C 0.3698(8) 0.0824(6) 0.9356(5) 0.081(2) Uani 0.608(16) 1 d D U P D 1
H16 H 0.326311 0.084138 0.957018 0.097 Uiso 0.608(16) 1 calc R U P D 1
C17 C 0.4161(10) 0.0358(5) 0.9421(5) 0.078(2) Uani 0.608(16) 1 d D U P D 1
H17 H 0.403959 0.005422 0.968461 0.093 Uiso 0.608(16) 1 calc R U P D 1
C18 C 0.4799(9) 0.0298(5) 0.9126(5) 0.079(2) Uani 0.608(16) 1 d D U P D 1
H18 H 0.510698 -0.003684 0.919046 0.094 Uiso 0.608(16) 1 calc R U P D 1
C19 C 0.4994(7) 0.0746(5) 0.8722(7) 0.072(2) Uani 0.608(16) 1 d D U P D 1
C20 C 0.3349(7) 0.1792(6) 0.8909(6) 0.096(3) Uani 0.608(16) 1 d D U P D 1
H20A H 0.294669 0.174898 0.917423 0.145 Uiso 0.608(16) 1 calc R U P D 1
H20B H 0.315946 0.179646 0.852424 0.145 Uiso 0.608(16) 1 calc R U P D 1
H20C H 0.360614 0.216922 0.89831 0.145 Uiso 0.608(16) 1 calc R U P D 1
C21 C 0.5650(7) 0.0730(6) 0.8366(6) 0.087(3) Uani 0.608(16) 1 d D U P D 1
H21A H 0.552106 0.084286 0.798045 0.131 Uiso 0.608(16) 1 calc R U P D 1
H21B H 0.585356 0.032368 0.836745 0.131 Uiso 0.608(16) 1 calc R U P D 1
H21C H 0.600963 0.101364 0.851241 0.131 Uiso 0.608(16) 1 calc R U P D 1
C15' C 0.3935(11) 0.1124(10) 0.9012(12) 0.074(3) Uani 0.392(16) 1 d D U P D 2
C16' C 0.3935(11) 0.0621(9) 0.9359(8) 0.077(2) Uani 0.392(16) 1 d D U P D 2
H16' H 0.353861 0.054349 0.960291 0.092 Uiso 0.392(16) 1 calc R U P D 2
C17' C 0.4507(13) 0.0244(8) 0.9342(8) 0.077(3) Uani 0.392(16) 1 d D U P D 2
H17' H 0.449353 -0.01002 0.957723 0.092 Uiso 0.392(16) 1 calc R U P D 2
C18' C 0.5117(12) 0.0326(7) 0.9004(8) 0.077(3) Uani 0.392(16) 1 d D U P D 2
H18' H 0.55006 0.004112 0.90038 0.092 Uiso 0.392(16) 1 calc R U P D 2
C19' C 0.5145(10) 0.0847(9) 0.8661(12) 0.075(3) Uani 0.392(16) 1 d D U P D 2
C20' C 0.3317(10) 0.1536(9) 0.8994(10) 0.091(4) Uani 0.392(16) 1 d D U P D 2
H20D H 0.292166 0.13745 0.922398 0.137 Uiso 0.392(16) 1 calc R U P D 2
H20E H 0.315165 0.158006 0.860515 0.137 Uiso 0.392(16) 1 calc R U P D 2
H20F H 0.346392 0.192869 0.914079 0.137 Uiso 0.392(16) 1 calc R U P D 2
C21' C 0.5798(10) 0.1002(10) 0.8326(9) 0.092(4) Uani 0.392(16) 1 d D U P D 2
H21D H 0.565048 0.111644 0.794511 0.137 Uiso 0.392(16) 1 calc R U P D 2
H21E H 0.61209 0.065289 0.830725 0.137 Uiso 0.392(16) 1 calc R U P D 2
H21F H 0.605235 0.13381 0.850353 0.137 Uiso 0.392(16) 1 calc R U P D 2
P1 P 0.57081(5) 0.35655(4) 0.71350(4) 0.0345(2) Uani 1 1 d . . . . .
F4 F 0.2459(2) 0.22536(19) 0.4828(2) 0.1315(17) Uani 1 1 d . . . . .
F5 F 0.1525(2) 0.27847(16) 0.47983(18) 0.1236(15) Uani 1 1 d . . . . .
F6 F 0.1738(3) 0.2230(2) 0.54943(19) 0.152(2) Uani 1 1 d . . . . .
C46 C 0.4927(8) 0.3382(7) 0.9760(6) 0.153(3) Uani 0.629(5) 1 d D U P E 1
H46 H 0.526828 0.323879 1.005789 0.184 Uiso 0.629(5) 1 calc R U P E 1
Cl1 Cl 0.4078(3) 0.3173(3) 0.9950(2) 0.198(3) Uani 0.629(5) 1 d D U P E 1
Cl2 Cl 0.5169(3) 0.3040(3) 0.91376(18) 0.183(2) Uani 0.629(5) 1 d D U P E 1
Cl3 Cl 0.5018(5) 0.4163(4) 0.9708(3) 0.192(3) Uani 0.629(5) 1 d D U P E 1
C46' C 0.4745(12) 0.3392(9) 0.9894(10) 0.157(4) Uani 0.371(5) 1 d D U P E 2
H46A H 0.510912 0.325567 1.017838 0.189 Uiso 0.371(5) 1 calc R U P E 2
Cl1' Cl 0.3992(4) 0.3704(4) 1.0238(3) 0.151(3) Uani 0.371(5) 1 d D U P E 2
Cl2' Cl 0.4471(6) 0.2782(4) 0.9487(4) 0.193(3) Uani 0.371(5) 1 d D U P E 2
Cl3' Cl 0.5121(7) 0.3933(7) 0.9478(5) 0.210(4) Uani 0.371(5) 1 d D U P E 2
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 0 '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'
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'
F F 0.0171 0.0103 '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'
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
C2 C1 C6 115.1(3) . . ?
C2 C1 B1 117.4(3) . . ?
C6 C1 B1 127.3(3) . . ?
C3 C2 C1 124.1(4) . . ?
C3 C2 H2 118 . . ?
C1 C2 H2 118 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 P1 117.1(3) . . ?
C1 C6 P1 122.3(3) . . ?
C8 C7 C9 110.7(4) . . ?
C8 C7 P1 110.1(3) . . ?
C9 C7 P1 110.6(3) . . ?
C8 C7 H7 108.5 . . ?
C9 C7 H7 108.5 . . ?
P1 C7 H7 108.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 112.1(3) . . ?
C12 C10 P1 112.2(3) . . ?
C11 C10 P1 113.8(3) . . ?
C12 C10 H10 106 . . ?
C11 C10 H10 106 . . ?
P1 C10 H10 106 . . ?
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 . . ?
N1 C13 Au1 173.0(4) . . ?
C27 C22 C23 116.0(3) . . ?
C27 C22 B1 123.9(3) . . ?
C23 C22 B1 120.0(3) . . ?
C24 C23 C22 122.6(4) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 C28 118.2(6) . . ?
C23 C24 C28 121.9(7) . . ?
C25 C24 C28' 121.6(6) . . ?
C23 C24 C28' 118.4(6) . . ?
F2 C28 F1 106.8(12) . . ?
F2 C28 F3 107.7(12) . . ?
F1 C28 F3 104.0(11) . . ?
F2 C28 C24 111.8(10) . . ?
F1 C28 C24 111.5(10) . . ?
F3 C28 C24 114.5(11) . . ?
F3' C28' F1' 104.0(9) . . ?
F3' C28' F2' 105.5(9) . . ?
F1' C28' F2' 104.4(9) . . ?
F3' C28' C24 112.3(8) . . ?
F1' C28' C24 116.6(8) . . ?
F2' C28' C24 112.9(9) . . ?
C26 C25 C24 118.8(4) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C27 120.8(4) . . ?
C25 C26 C29 120.5(4) . . ?
C27 C26 C29 118.7(4) . . ?
C22 C27 C26 121.9(4) . . ?
C22 C27 H27 119 . . ?
C26 C27 H27 119 . . ?
F5 C29 F6 107.4(5) . . ?
F5 C29 F4 106.2(5) . . ?
F6 C29 F4 103.8(5) . . ?
F5 C29 C26 114.4(5) . . ?
F6 C29 C26 112.2(5) . . ?
F4 C29 C26 112.1(5) . . ?
C35 C30 C31 116.3(3) . . ?
C35 C30 B1 124.2(3) . . ?
C31 C30 B1 119.5(3) . . ?
C32 C31 C30 122.3(4) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C31 C32 C33 120.6(4) . . ?
C31 C32 C37' 116.6(9) . . ?
C33 C32 C37' 122.4(9) . . ?
C31 C32 C37 120.1(5) . . ?
C33 C32 C37 119.1(5) . . ?
F8 C37 F7 109.5(9) . . ?
F8 C37 F9 104.1(7) . . ?
F7 C37 F9 105.0(8) . . ?
F8 C37 C32 112.5(9) . . ?
F7 C37 C32 112.8(6) . . ?
F9 C37 C32 112.3(7) . . ?
F7' C37' F8' 108.0(17) . . ?
F7' C37' F9' 103.8(17) . . ?
F8' C37' F9' 103.4(16) . . ?
F7' C37' C32 112.3(13) . . ?
F8' C37' C32 114.3(13) . . ?
F9' C37' C32 114.1(18) . . ?
C32 C33 C34 118.1(4) . . ?
C32 C33 H33 121 . . ?
C34 C33 H33 121 . . ?
C33 C34 C35 121.2(4) . . ?
C33 C34 C36 116.2(7) . . ?
C35 C34 C36 122.6(7) . . ?
C33 C34 C36' 121.1(5) . . ?
C35 C34 C36' 117.7(5) . . ?
F12 C36 F10 106.2(13) . . ?
F12 C36 F11 99.9(12) . . ?
F10 C36 F11 113.9(14) . . ?
F12 C36 C34 110.3(11) . . ?
F10 C36 C34 113.3(12) . . ?
F11 C36 C34 112.1(11) . . ?
F11' C36' F12' 104.0(9) . . ?
F11' C36' F10' 103.9(9) . . ?
F12' C36' F10' 108.7(9) . . ?
F11' C36' C34 114.3(8) . . ?
F12' C36' C34 113.7(8) . . ?
F10' C36' C34 111.5(8) . . ?
C34 C35 C30 121.4(4) . . ?
C34 C35 H35 119.3 . . ?
C30 C35 H35 119.3 . . ?
C39 C38 B1 170.8(3) . . ?
C38 C39 C40 177.0(4) . . ?
C41 C40 C45 118.7(4) . . ?
C41 C40 C39 120.5(3) . . ?
C45 C40 C39 120.8(4) . . ?
C42 C41 C40 120.5(4) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 120.7(5) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.8(4) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C45 120.6(5) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C40 119.7(5) . . ?
C44 C45 H45 120.1 . . ?
C40 C45 H45 120.1 . . ?
C13 Au1 P1 167.31(13) . . ?
C38 B1 C30 108.5(3) . . ?
C38 B1 C22 103.4(3) . . ?
C30 B1 C22 110.4(3) . . ?
C38 B1 C1 114.5(3) . . ?
C30 B1 C1 109.9(3) . . ?
C22 B1 C1 109.9(3) . . ?
C13 N1 C14 176.4(4) . . ?
C15' C14 N1 126.9(8) . . ?
C19 C14 N1 123.9(6) . . ?
C19 C14 C15 124.4(7) . . ?
N1 C14 C15 111.7(6) . . ?
C15' C14 C19' 124.0(10) . . ?
N1 C14 C19' 109.1(8) . . ?
C16 C15 C14 117.3(9) . . ?
C16 C15 C20 119.3(9) . . ?
C14 C15 C20 123.4(8) . . ?
C17 C16 C15 119.4(10) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 123.8(9) . . ?
C16 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C17 C18 C19 119.4(10) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C14 C19 C18 115.5(9) . . ?
C14 C19 C21 119.3(8) . . ?
C18 C19 C21 125.1(9) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 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 . . ?
C14 C15' C16' 118.7(13) . . ?
C14 C15' C20' 119.8(12) . . ?
C16' C15' C20' 121.5(12) . . ?
C17' C16' C15' 118.9(14) . . ?
C17' C16' H16' 120.5 . . ?
C15' C16' H16' 120.5 . . ?
C16' C17' C18' 124.6(14) . . ?
C16' C17' H17' 117.7 . . ?
C18' C17' H17' 117.7 . . ?
C17' C18' C19' 117.9(14) . . ?
C17' C18' H18' 121 . . ?
C19' C18' H18' 121 . . ?
C18' C19' C14 115.8(12) . . ?
C18' C19' C21' 122.0(13) . . ?
C14 C19' C21' 122.2(12) . . ?
C15' C20' H20D 109.5 . . ?
C15' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C15' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19' C21' H21D 109.5 . . ?
C19' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C19' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C6 P1 C7 107.13(17) . . ?
C6 P1 C10 104.25(16) . . ?
C7 P1 C10 108.48(18) . . ?
C6 P1 Au1 115.21(12) . . ?
C7 P1 Au1 107.20(14) . . ?
C10 P1 Au1 114.22(12) . . ?
Cl1 C46 Cl2 110.4(8) . . ?
Cl1 C46 Cl3 112.3(10) . . ?
Cl2 C46 Cl3 110.6(8) . . ?
Cl1 C46 H46 107.8 . . ?
Cl2 C46 H46 107.8 . . ?
Cl3 C46 H46 107.8 . . ?
Cl3' C46' Cl2' 110.2(14) . . ?
Cl3' C46' Cl1' 108.2(13) . . ?
Cl2' C46' Cl1' 109.7(12) . . ?
Cl3' C46' H46A 109.6 . . ?
Cl2' C46' H46A 109.6 . . ?
Cl1' C46' H46A 109.6 . . ?
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 C2 1.407(5) . ?
C1 C6 1.419(5) . ?
C1 B1 1.654(5) . ?
C2 C3 1.374(5) . ?
C2 H2 0.95 . ?
C3 C4 1.369(6) . ?
C3 H3 0.95 . ?
C4 C5 1.387(5) . ?
C4 H4 0.95 . ?
C5 C6 1.398(5) . ?
C5 H5 0.95 . ?
C6 P1 1.825(3) . ?
C7 C8 1.525(6) . ?
C7 C9 1.529(6) . ?
C7 P1 1.843(4) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C12 1.526(5) . ?
C10 C11 1.530(5) . ?
C10 P1 1.851(4) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 N1 1.146(5) . ?
C13 Au1 1.990(4) . ?
C22 C27 1.389(5) . ?
C22 C23 1.397(5) . ?
C22 B1 1.651(5) . ?
C23 C24 1.389(5) . ?
C23 H23 0.95 . ?
C24 C25 1.383(6) . ?
C24 C28 1.466(12) . ?
C24 C28' 1.490(10) . ?
C28 F2 1.297(13) . ?
C28 F1 1.299(13) . ?
C28 F3 1.319(13) . ?
C28' F3' 1.318(11) . ?
C28' F1' 1.324(11) . ?
C28' F2' 1.327(11) . ?
C25 C26 1.376(6) . ?
C25 H25 0.95 . ?
C26 C27 1.392(5) . ?
C26 C29 1.502(7) . ?
C27 H27 0.95 . ?
C29 F5 1.297(6) . ?
C29 F6 1.314(7) . ?
C29 F4 1.317(8) . ?
C30 C35 1.395(5) . ?
C30 C31 1.402(5) . ?
C30 B1 1.634(5) . ?
C31 C32 1.384(5) . ?
C31 H31 0.95 . ?
C32 C33 1.386(6) . ?
C32 C37' 1.497(14) . ?
C32 C37 1.498(8) . ?
C37 F8 1.311(11) . ?
C37 F7 1.320(9) . ?
C37 F9 1.341(10) . ?
C37' F7' 1.314(16) . ?
C37' F8' 1.320(18) . ?
C37' F9' 1.327(19) . ?
C33 C34 1.387(6) . ?
C33 H33 0.95 . ?
C34 C35 1.394(5) . ?
C34 C36 1.497(13) . ?
C34 C36' 1.512(9) . ?
C36 F12 1.307(14) . ?
C36 F10 1.307(14) . ?
C36 F11 1.337(14) . ?
C36' F11' 1.322(11) . ?
C36' F12' 1.322(11) . ?
C36' F10' 1.327(10) . ?
C35 H35 0.95 . ?
C38 C39 1.201(5) . ?
C38 B1 1.605(5) . ?
C39 C40 1.441(5) . ?
C40 C41 1.384(5) . ?
C40 C45 1.389(5) . ?
C41 C42 1.379(6) . ?
C41 H41 0.95 . ?
C42 C43 1.356(7) . ?
C42 H42 0.95 . ?
C43 C44 1.369(8) . ?
C43 H43 0.95 . ?
C44 C45 1.388(6) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
Au1 P1 2.2944(9) . ?
N1 C14 1.396(5) . ?
C14 C15' 1.363(13) . ?
C14 C19 1.380(10) . ?
C14 C15 1.415(10) . ?
C14 C19' 1.426(13) . ?
C15 C16 1.387(10) . ?
C15 C20 1.497(11) . ?
C16 C17 1.353(13) . ?
C16 H16 0.95 . ?
C17 C18 1.375(13) . ?
C17 H17 0.95 . ?
C18 C19 1.432(12) . ?
C18 H18 0.95 . ?
C19 C21 1.477(12) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C15' C16' 1.392(14) . ?
C15' C20' 1.463(15) . ?
C16' C17' 1.346(17) . ?
C16' H16' 0.95 . ?
C17' C18' 1.395(17) . ?
C17' H17' 0.95 . ?
C18' C19' 1.421(15) . ?
C18' H18' 0.95 . ?
C19' C21' 1.484(15) . ?
C20' H20D 0.98 . ?
C20' H20E 0.98 . ?
C20' H20F 0.98 . ?
C21' H21D 0.98 . ?
C21' H21E 0.98 . ?
C21' H21F 0.98 . ?
C46 Cl1 1.694(14) . ?
C46 Cl2 1.725(15) . ?
C46 Cl3 1.752(15) . ?
C46 H46 1 . ?
C46' Cl3' 1.706(18) . ?
C46' Cl2' 1.744(19) . ?
C46' Cl1' 1.757(19) . ?
C46' H46A 1 . ?
